Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200877/Gau-12768.inp" -scrdir="/scratch/webmo-13362/200877/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12769. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------ cis,trans dibenzylideneacetone ------------------------------ 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 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 H 10 B10 5 A9 6 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 H 3 B16 4 A15 5 D14 0 O 2 B17 3 A16 4 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 21 B21 20 A20 19 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 19 A23 1 D22 0 H 25 B25 20 A24 19 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 23 A27 24 D26 0 H 21 B29 20 A28 19 D27 0 H 19 B30 1 A29 2 D28 0 H 1 B31 2 A30 3 D29 0 Variables: B1 1.36556 B2 1.3627 B3 1.34917 B4 1.35182 B5 1.35205 B6 1.34245 B7 1.3394 B8 1.33955 B9 1.34722 B10 1.09642 B11 1.1043 B12 1.10394 B13 1.1041 B14 1.10477 B15 1.10566 B16 1.10607 B17 1.2082 B18 1.34804 B19 1.35145 B20 1.3502 B21 1.34246 B22 1.34003 B23 1.34019 B24 1.34836 B25 1.10118 B26 1.10427 B27 1.10379 B28 1.10415 B29 1.10461 B30 1.10329 B31 1.10059 A1 115.7498 A2 129.37717 A3 136.23373 A4 117.87934 A5 122.56219 A6 120.11239 A7 118.72886 A8 115.72885 A9 122.25605 A10 120.20801 A11 120.6151 A12 119.66866 A13 116.26856 A14 113.50362 A15 113.83794 A16 123.99406 A17 121.82236 A18 127.69519 A19 118.72769 A20 121.97712 A21 120.06683 A22 119.07969 A23 124.45112 A24 122.26218 A25 120.09171 A26 120.47033 A27 119.79677 A28 121.09036 A29 116.40818 A30 119.13385 D1 -176.68681 D2 9.36969 D3 -154.24486 D4 -179.52396 D5 1.29874 D6 1.02653 D7 -3.3224 D8 -172.61781 D9 -179.2204 D10 179.29019 D11 -178.72411 D12 179.9843 D13 26.55044 D14 -172.16945 D15 6.57598 D16 -178.62111 D17 179.90272 D18 -179.88608 D19 179.87168 D20 0.09433 D21 -0.06071 D22 0.00527 D23 0.00382 D24 -179.98537 D25 179.92552 D26 179.93565 D27 -0.05771 D28 0.06905 D29 1.64923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3656 estimate D2E/DX2 ! ! R2 R(1,19) 1.348 estimate D2E/DX2 ! ! R3 R(1,32) 1.1006 estimate D2E/DX2 ! ! R4 R(2,3) 1.3627 estimate D2E/DX2 ! ! R5 R(2,18) 1.2082 estimate D2E/DX2 ! ! R6 R(3,4) 1.3492 estimate D2E/DX2 ! ! R7 R(3,17) 1.1061 estimate D2E/DX2 ! ! R8 R(4,5) 1.3518 estimate D2E/DX2 ! ! R9 R(4,16) 1.1057 estimate D2E/DX2 ! ! R10 R(5,6) 1.352 estimate D2E/DX2 ! ! R11 R(5,10) 1.3472 estimate D2E/DX2 ! ! R12 R(6,7) 1.3424 estimate D2E/DX2 ! ! R13 R(6,15) 1.1048 estimate D2E/DX2 ! ! R14 R(7,8) 1.3394 estimate D2E/DX2 ! ! R15 R(7,14) 1.1041 estimate D2E/DX2 ! ! R16 R(8,9) 1.3396 estimate D2E/DX2 ! ! R17 R(8,13) 1.1039 estimate D2E/DX2 ! ! R18 R(9,10) 1.3429 estimate D2E/DX2 ! ! R19 R(9,12) 1.1043 estimate D2E/DX2 ! ! R20 R(10,11) 1.0964 estimate D2E/DX2 ! ! R21 R(19,20) 1.3515 estimate D2E/DX2 ! ! R22 R(19,31) 1.1033 estimate D2E/DX2 ! ! R23 R(20,21) 1.3502 estimate D2E/DX2 ! ! R24 R(20,25) 1.3484 estimate D2E/DX2 ! ! R25 R(21,22) 1.3425 estimate D2E/DX2 ! ! R26 R(21,30) 1.1046 estimate D2E/DX2 ! ! R27 R(22,23) 1.34 estimate D2E/DX2 ! ! R28 R(22,29) 1.1041 estimate D2E/DX2 ! ! R29 R(23,24) 1.3402 estimate D2E/DX2 ! ! R30 R(23,28) 1.1038 estimate D2E/DX2 ! ! R31 R(24,25) 1.3431 estimate D2E/DX2 ! ! R32 R(24,27) 1.1043 estimate D2E/DX2 ! ! R33 R(25,26) 1.1012 estimate D2E/DX2 ! ! A1 A(2,1,19) 121.8224 estimate D2E/DX2 ! ! A2 A(2,1,32) 119.1339 estimate D2E/DX2 ! ! A3 A(19,1,32) 119.0432 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.7498 estimate D2E/DX2 ! ! A5 A(1,2,18) 120.1759 estimate D2E/DX2 ! ! A6 A(3,2,18) 123.9941 estimate D2E/DX2 ! ! A7 A(2,3,4) 129.3772 estimate D2E/DX2 ! ! A8 A(2,3,17) 116.7685 estimate D2E/DX2 ! ! A9 A(4,3,17) 113.8379 estimate D2E/DX2 ! ! A10 A(3,4,5) 136.2337 estimate D2E/DX2 ! ! A11 A(3,4,16) 110.2589 estimate D2E/DX2 ! ! A12 A(5,4,16) 113.5036 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.8793 estimate D2E/DX2 ! ! A14 A(4,5,10) 126.2674 estimate D2E/DX2 ! ! A15 A(6,5,10) 115.7289 estimate D2E/DX2 ! ! A16 A(5,6,7) 122.5622 estimate D2E/DX2 ! ! A17 A(5,6,15) 121.1559 estimate D2E/DX2 ! ! A18 A(7,6,15) 116.2686 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.1124 estimate D2E/DX2 ! ! A20 A(6,7,14) 120.2185 estimate D2E/DX2 ! ! A21 A(8,7,14) 119.6687 estimate D2E/DX2 ! ! A22 A(7,8,9) 118.7289 estimate D2E/DX2 ! ! A23 A(7,8,13) 120.6151 estimate D2E/DX2 ! ! A24 A(9,8,13) 120.633 estimate D2E/DX2 ! ! A25 A(8,9,10) 120.3248 estimate D2E/DX2 ! ! A26 A(8,9,12) 119.4418 estimate D2E/DX2 ! ! A27 A(10,9,12) 120.208 estimate D2E/DX2 ! ! A28 A(5,10,9) 122.4505 estimate D2E/DX2 ! ! A29 A(5,10,11) 122.2561 estimate D2E/DX2 ! ! A30 A(9,10,11) 115.1731 estimate D2E/DX2 ! ! A31 A(1,19,20) 127.6952 estimate D2E/DX2 ! ! A32 A(1,19,31) 116.4082 estimate D2E/DX2 ! ! A33 A(20,19,31) 115.8964 estimate D2E/DX2 ! ! A34 A(19,20,21) 118.7277 estimate D2E/DX2 ! ! A35 A(19,20,25) 124.4511 estimate D2E/DX2 ! ! A36 A(21,20,25) 116.8211 estimate D2E/DX2 ! ! A37 A(20,21,22) 121.9771 estimate D2E/DX2 ! ! A38 A(20,21,30) 121.0904 estimate D2E/DX2 ! ! A39 A(22,21,30) 116.9325 estimate D2E/DX2 ! ! A40 A(21,22,23) 120.0668 estimate D2E/DX2 ! ! A41 A(21,22,29) 120.1364 estimate D2E/DX2 ! ! A42 A(23,22,29) 119.7968 estimate D2E/DX2 ! ! A43 A(22,23,24) 119.0797 estimate D2E/DX2 ! ! A44 A(22,23,28) 120.45 estimate D2E/DX2 ! ! A45 A(24,23,28) 120.4703 estimate D2E/DX2 ! ! A46 A(23,24,25) 120.3584 estimate D2E/DX2 ! ! A47 A(23,24,27) 119.5498 estimate D2E/DX2 ! ! A48 A(25,24,27) 120.0917 estimate D2E/DX2 ! ! A49 A(20,25,24) 121.6967 estimate D2E/DX2 ! ! A50 A(20,25,26) 122.2622 estimate D2E/DX2 ! ! A51 A(24,25,26) 116.0411 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -178.6211 estimate D2E/DX2 ! ! D2 D(19,1,2,18) -1.7502 estimate D2E/DX2 ! ! D3 D(32,1,2,3) 1.6492 estimate D2E/DX2 ! ! D4 D(32,1,2,18) 178.5201 estimate D2E/DX2 ! ! D5 D(2,1,19,20) 179.9027 estimate D2E/DX2 ! ! D6 D(2,1,19,31) 0.0691 estimate D2E/DX2 ! ! D7 D(32,1,19,20) -0.3674 estimate D2E/DX2 ! ! D8 D(32,1,19,31) 179.799 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -176.6868 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 4.89 estimate D2E/DX2 ! ! D11 D(18,2,3,4) 6.576 estimate D2E/DX2 ! ! D12 D(18,2,3,17) -171.8472 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 9.3697 estimate D2E/DX2 ! ! D14 D(2,3,4,16) -171.4077 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -172.1695 estimate D2E/DX2 ! ! D16 D(17,3,4,16) 7.0531 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -154.2449 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 30.0 estimate D2E/DX2 ! ! D19 D(16,4,5,6) 26.5504 estimate D2E/DX2 ! ! D20 D(16,4,5,10) -149.2047 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -179.524 estimate D2E/DX2 ! ! D22 D(4,5,6,15) 1.8534 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -3.3224 estimate D2E/DX2 ! ! D24 D(10,5,6,15) 178.055 estimate D2E/DX2 ! ! D25 D(4,5,10,9) 179.0346 estimate D2E/DX2 ! ! D26 D(4,5,10,11) 3.2172 estimate D2E/DX2 ! ! D27 D(6,5,10,9) 3.1995 estimate D2E/DX2 ! ! D28 D(6,5,10,11) -172.6178 estimate D2E/DX2 ! ! D29 D(5,6,7,8) 1.2987 estimate D2E/DX2 ! ! D30 D(5,6,7,14) -178.952 estimate D2E/DX2 ! ! D31 D(15,6,7,8) 179.9843 estimate D2E/DX2 ! ! D32 D(15,6,7,14) -0.2664 estimate D2E/DX2 ! ! D33 D(6,7,8,9) 1.0265 estimate D2E/DX2 ! ! D34 D(6,7,8,13) 179.2902 estimate D2E/DX2 ! ! D35 D(14,7,8,9) -178.7241 estimate D2E/DX2 ! ! D36 D(14,7,8,13) -0.4605 estimate D2E/DX2 ! ! D37 D(7,8,9,10) -1.1439 estimate D2E/DX2 ! ! D38 D(7,8,9,12) 177.0274 estimate D2E/DX2 ! ! D39 D(13,8,9,10) -179.4073 estimate D2E/DX2 ! ! D40 D(13,8,9,12) -1.2359 estimate D2E/DX2 ! ! D41 D(8,9,10,5) -1.0631 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 175.029 estimate D2E/DX2 ! ! D43 D(12,9,10,5) -179.2204 estimate D2E/DX2 ! ! D44 D(12,9,10,11) -3.1283 estimate D2E/DX2 ! ! D45 D(1,19,20,21) -179.8861 estimate D2E/DX2 ! ! D46 D(1,19,20,25) 0.0053 estimate D2E/DX2 ! ! D47 D(31,19,20,21) -0.0517 estimate D2E/DX2 ! ! D48 D(31,19,20,25) 179.8397 estimate D2E/DX2 ! ! D49 D(19,20,21,22) 179.8717 estimate D2E/DX2 ! ! D50 D(19,20,21,30) -0.0577 estimate D2E/DX2 ! ! D51 D(25,20,21,22) -0.0279 estimate D2E/DX2 ! ! D52 D(25,20,21,30) -179.9573 estimate D2E/DX2 ! ! D53 D(19,20,25,24) -179.9643 estimate D2E/DX2 ! ! D54 D(19,20,25,26) 0.0038 estimate D2E/DX2 ! ! D55 D(21,20,25,24) -0.0711 estimate D2E/DX2 ! ! D56 D(21,20,25,26) 179.8971 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 0.0943 estimate D2E/DX2 ! ! D58 D(20,21,22,29) -179.902 estimate D2E/DX2 ! ! D59 D(30,21,22,23) -179.9735 estimate D2E/DX2 ! ! D60 D(30,21,22,29) 0.0302 estimate D2E/DX2 ! ! D61 D(21,22,23,24) -0.0607 estimate D2E/DX2 ! ! D62 D(21,22,23,28) 179.9776 estimate D2E/DX2 ! ! D63 D(29,22,23,24) 179.9356 estimate D2E/DX2 ! ! D64 D(29,22,23,28) -0.0261 estimate D2E/DX2 ! ! D65 D(22,23,24,25) -0.0362 estimate D2E/DX2 ! ! D66 D(22,23,24,27) -179.9468 estimate D2E/DX2 ! ! D67 D(28,23,24,25) 179.9255 estimate D2E/DX2 ! ! D68 D(28,23,24,27) 0.0149 estimate D2E/DX2 ! ! D69 D(23,24,25,20) 0.1045 estimate D2E/DX2 ! ! D70 D(23,24,25,26) -179.8655 estimate D2E/DX2 ! ! D71 D(27,24,25,20) -179.9854 estimate D2E/DX2 ! ! D72 D(27,24,25,26) 0.0446 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 166 maximum allowed number of steps= 192. 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 1.365562 3 6 0 1.227387 0.000000 1.957578 4 6 0 1.546018 -0.060273 3.267197 5 6 0 0.884192 -0.289693 4.423383 6 6 0 1.397358 0.232637 5.559983 7 6 0 0.822819 0.055494 6.760271 8 6 0 -0.288780 -0.683531 6.870679 9 6 0 -0.795649 -1.252664 5.769056 10 6 0 -0.208625 -1.062589 4.576266 11 1 0 -0.641689 -1.634289 3.746965 12 1 0 -1.682984 -1.904500 5.854045 13 1 0 -0.761546 -0.844260 7.855226 14 1 0 1.265832 0.514274 7.661540 15 1 0 2.311025 0.853456 5.542089 16 1 0 2.628814 0.114939 3.406227 17 1 0 2.103542 0.084181 1.287765 18 8 0 -1.042913 0.057013 1.972869 19 6 0 -1.145079 0.027563 -0.710804 20 6 0 -1.283277 0.032706 -2.055160 21 6 0 -2.527071 0.064642 -2.579574 22 6 0 -2.739738 0.074186 -3.905052 23 6 0 -1.701415 0.049859 -4.751794 24 6 0 -0.456895 0.017345 -4.255591 25 6 0 -0.255540 0.010045 -2.927693 26 1 0 0.794870 -0.014929 -2.598142 27 1 0 0.404465 -0.001969 -4.946310 28 1 0 -1.868994 0.057149 -5.842767 29 1 0 -3.770073 0.102148 -4.300990 30 1 0 -3.419858 0.085341 -1.929447 31 1 0 -2.082764 0.051325 -0.129920 32 1 0 0.960955 -0.027668 -0.535826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365562 0.000000 3 C 2.310539 1.362704 0.000000 4 C 3.615022 2.451535 1.349171 0.000000 5 C 4.520181 3.196246 2.506372 1.351818 0.000000 6 C 5.737608 4.427178 3.613909 2.316196 1.352046 7 C 6.810387 5.457380 4.820023 3.569031 2.363042 8 C 6.910633 5.554901 5.186959 4.091456 2.742304 9 C 5.956865 4.646826 4.493241 3.628291 2.357969 10 C 4.702641 3.388398 3.169977 2.407711 1.347216 11 H 4.137924 2.958673 3.060434 2.737474 2.143314 12 H 6.381959 5.158105 5.223011 4.529836 3.353326 13 H 7.937084 6.588510 6.280994 5.195141 3.846238 14 H 7.782416 6.442527 5.727228 4.440592 3.358225 15 H 6.064979 4.848980 3.840752 2.568126 2.143396 16 H 4.304214 3.329893 2.018859 1.105656 2.059621 17 H 2.467857 2.106663 1.106066 2.061517 3.385069 18 O 2.232292 1.208197 2.271067 2.896826 3.136711 19 C 1.348038 2.371341 3.570660 4.803562 5.529779 20 C 2.423129 3.653657 4.733558 6.028353 6.839107 21 C 3.611713 4.685548 5.889472 7.126738 7.797671 22 C 4.770860 5.940626 7.079126 8.356252 9.090001 23 C 5.047459 6.349751 7.320931 8.652293 9.538581 24 C 4.280083 5.639717 6.437435 7.785244 8.787341 25 C 2.938841 4.300865 5.105394 6.451916 7.444941 26 H 2.717054 4.042646 4.576230 5.913416 7.027466 27 H 4.962819 6.324817 6.952760 8.292662 9.386376 28 H 6.134683 7.446906 8.392629 9.729725 10.634574 29 H 5.720350 6.806885 8.009664 9.250117 9.895979 30 H 3.927528 4.749715 6.059137 7.189314 7.682704 31 H 2.087443 2.564567 3.913743 4.972013 5.445336 32 H 1.100595 2.130604 2.507751 3.847902 4.966720 6 7 8 9 10 6 C 0.000000 7 C 1.342448 0.000000 8 C 2.323865 1.339402 0.000000 9 C 2.656898 2.305042 1.339553 0.000000 10 C 2.285714 2.661553 2.326895 1.342935 0.000000 11 H 3.306079 3.752354 3.284217 2.063540 1.096415 12 H 3.760630 3.307850 2.113792 1.104300 2.124916 13 H 3.329972 2.125722 1.103935 2.126043 3.332411 14 H 2.124420 1.104095 2.115896 3.309572 3.765559 15 H 1.104773 2.082179 3.299464 3.760143 3.309483 16 H 2.483748 3.809825 4.599167 4.379526 3.287343 17 H 4.332734 5.620444 6.122215 5.502221 4.180363 18 O 4.342022 5.138110 5.010556 4.023361 2.954187 19 C 6.769697 7.725953 7.662753 6.614353 5.478912 20 C 8.075654 9.063553 9.009586 7.944075 6.806641 21 C 9.037796 9.922427 9.740483 8.627442 7.606043 22 C 10.330904 11.244611 11.076901 9.956325 8.923651 23 C 10.768869 11.785560 11.730954 10.639797 9.512027 24 C 9.991501 11.090011 11.149591 10.110451 8.901100 25 C 8.649986 9.747901 9.822945 8.804522 7.580379 26 H 8.184088 9.358720 9.554052 8.606494 7.319612 27 H 10.555713 11.714195 11.856911 10.854657 9.601054 28 H 11.862654 12.887297 12.832669 11.734655 10.609754 29 H 11.133650 11.976991 11.727868 10.587188 9.635673 30 H 8.906112 9.670181 9.372141 8.242796 7.345343 31 H 6.672265 7.477778 7.264075 6.176972 5.186655 32 H 6.116952 7.297879 7.539782 6.658665 5.345322 11 12 13 14 15 11 H 0.000000 12 H 2.365819 0.000000 13 H 4.185250 2.444971 0.000000 14 H 4.855807 4.220548 2.448140 0.000000 15 H 4.257918 4.863718 4.203990 2.387372 0.000000 16 H 3.724525 5.353648 5.675226 4.486076 2.282171 17 H 4.066583 6.256480 7.225114 6.442961 4.328291 18 O 2.483727 4.395538 5.957649 6.156328 4.962112 19 C 4.784021 6.864361 8.618818 8.726140 7.192038 20 C 6.070845 8.152795 9.962782 10.057044 8.444574 21 C 6.816607 8.701491 10.622063 10.930174 9.486349 22 C 8.116284 10.013587 11.960808 12.248442 10.740854 23 C 8.728590 10.784419 12.673585 12.771495 11.077431 24 C 8.173307 10.363471 12.145248 12.051255 10.215429 25 C 6.885057 9.100660 10.828537 10.709840 8.890208 26 H 6.704208 9.008313 10.601090 10.284111 8.325634 27 H 8.906847 11.163545 12.882094 12.647780 10.694542 28 H 9.814795 11.861623 13.772218 13.870920 12.154078 29 H 8.807473 10.559703 12.558682 12.985850 11.594413 30 H 6.549580 8.219425 10.181876 10.683010 9.447586 31 H 4.466344 6.308163 8.143110 8.493190 7.219452 32 H 4.846854 7.165429 8.604858 8.220916 6.288094 16 17 18 19 20 16 H 0.000000 17 H 2.182827 0.000000 18 O 3.942010 3.220293 0.000000 19 C 5.585682 3.814580 2.685778 0.000000 20 C 6.718480 4.759028 4.035268 1.351451 0.000000 21 C 7.900348 6.033181 4.788269 2.324560 1.350204 22 C 9.070712 7.100903 6.117963 3.570482 2.354804 23 C 9.236256 7.138288 6.756831 4.079168 2.728913 24 C 8.260422 6.106481 6.256093 3.610986 2.350540 25 C 6.960535 4.831237 4.963635 2.388762 1.348359 26 H 6.279543 4.101552 4.927145 2.706889 2.148439 27 H 8.644436 6.462042 7.069188 4.510152 3.347898 28 H 10.284819 8.162492 7.859172 5.182854 3.832705 29 H 10.017340 8.107643 6.841107 4.448100 3.351526 30 H 8.065775 6.392058 4.569326 2.581289 2.140923 31 H 5.891294 4.419963 2.345857 1.103287 2.084724 32 H 4.282742 2.154879 3.211885 2.114011 2.710829 21 22 23 24 25 21 C 0.000000 22 C 1.342465 0.000000 23 C 2.323890 1.340029 0.000000 24 C 2.664000 2.310299 1.340188 0.000000 25 C 2.298700 2.670316 2.327979 1.343097 0.000000 26 H 3.322945 3.769537 3.297552 2.077280 1.101175 27 H 3.768259 3.313009 2.115479 1.104267 2.123809 28 H 3.328896 2.124435 1.103793 2.124791 3.332133 29 H 2.123613 1.104146 2.117854 3.314574 3.774436 30 H 1.104610 2.089427 3.304535 3.767588 3.318897 31 H 2.489657 3.831940 4.637580 4.434609 3.341853 32 H 4.043729 5.005715 4.986843 3.981077 2.683711 26 27 28 29 30 26 H 0.000000 27 H 2.380436 0.000000 28 H 4.198685 2.444533 0.000000 29 H 4.873612 4.225404 2.448102 0.000000 30 H 4.268622 4.871810 4.209519 2.397321 0.000000 31 H 3.791738 5.420955 5.716848 4.499713 2.242158 32 H 2.069032 4.445526 6.014933 6.047804 4.598529 31 32 31 H 0.000000 32 H 3.071680 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090275 0.610765 0.023703 2 6 0 -0.244003 0.345994 -0.096113 3 6 0 -1.076923 1.409858 0.081090 4 6 0 -2.425497 1.449821 0.084645 5 6 0 -3.429009 0.544076 0.084126 6 6 0 -4.620861 0.921271 -0.430891 7 6 0 -5.683049 0.101283 -0.470136 8 6 0 -5.595985 -1.135839 0.035777 9 6 0 -4.441865 -1.523159 0.594698 10 6 0 -3.388968 -0.690041 0.622961 11 1 0 -2.516357 -1.059802 1.174279 12 1 0 -4.372268 -2.522503 1.059396 13 1 0 -6.467686 -1.812972 0.018401 14 1 0 -6.633470 0.443992 -0.915418 15 1 0 -4.762965 1.926671 -0.866210 16 1 0 -2.777410 2.497814 0.103156 17 1 0 -0.600057 2.397982 0.221064 18 8 0 -0.618438 -0.761822 -0.399892 19 6 0 2.023521 -0.345498 -0.154680 20 6 0 3.365979 -0.216517 -0.067558 21 6 0 4.137782 -1.302837 -0.285005 22 6 0 5.477445 -1.248146 -0.217748 23 6 0 6.088351 -0.091756 0.074199 24 6 0 5.343934 1.000615 0.294822 25 6 0 4.004361 0.935042 0.223046 26 1 0 3.463385 1.874836 0.414674 27 1 0 5.839322 1.957823 0.535137 28 1 0 7.189424 -0.039687 0.131504 29 1 0 6.079268 -2.155191 -0.402727 30 1 0 3.688638 -2.282076 -0.528980 31 1 0 1.651491 -1.353811 -0.403960 32 1 0 1.413269 1.631904 0.277196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9054440 0.1367944 0.1293073 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1110.5240226733 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 3.02D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.665770666 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.9979 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.13608853D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1456861218 words. Actual scratch disk usage= 1443386914 words. GetIJB would need an additional 58511088 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1143778556D+00 E2= -0.3139834247D+00 alpha-beta T2 = 0.5880462340D+00 E2= -0.1682862579D+01 beta-beta T2 = 0.1143778556D+00 E2= -0.3139834247D+00 ANorm= 0.1347887957D+01 E2 = -0.2310829428D+01 EUMP2 = -0.72897660009403D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.39D-03 Max=7.96D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.32D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.06D-04 Max=9.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.53D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=4.63D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.97D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=4.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.10D-07 Max=2.55D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=5.48D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.17D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=4.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.21D-09 Max=2.27D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.37D-09 Max=7.95D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-09 Max=3.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.10D-10 Max=6.60D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.09D-10 Max=2.64D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.31D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.48D-11 Max=3.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50398 -11.28455 -11.25385 -11.24451 -11.23461 Alpha occ. eigenvalues -- -11.23432 -11.23396 -11.22993 -11.22868 -11.22813 Alpha occ. eigenvalues -- -11.22627 -11.22582 -11.22105 -11.21941 -11.21900 Alpha occ. eigenvalues -- -11.21604 -11.21455 -11.20926 -1.36221 -1.20206 Alpha occ. eigenvalues -- -1.19266 -1.10994 -1.10058 -1.04759 -1.03651 Alpha occ. eigenvalues -- -1.02523 -1.00516 -0.92986 -0.87500 -0.84365 Alpha occ. eigenvalues -- -0.82988 -0.81949 -0.77225 -0.73239 -0.71027 Alpha occ. eigenvalues -- -0.69839 -0.67301 -0.65964 -0.64859 -0.62996 Alpha occ. eigenvalues -- -0.61721 -0.60402 -0.60025 -0.58861 -0.57982 Alpha occ. eigenvalues -- -0.56479 -0.55413 -0.54090 -0.53607 -0.52379 Alpha occ. eigenvalues -- -0.52112 -0.50740 -0.49801 -0.48544 -0.47957 Alpha occ. eigenvalues -- -0.41924 -0.40639 -0.39390 -0.35219 -0.33888 Alpha occ. eigenvalues -- -0.31240 -0.29796 Alpha virt. eigenvalues -- 0.04154 0.10834 0.14955 0.16137 0.19269 Alpha virt. eigenvalues -- 0.22224 0.22708 0.23995 0.25069 0.26010 Alpha virt. eigenvalues -- 0.28135 0.29259 0.30582 0.31105 0.32194 Alpha virt. eigenvalues -- 0.33246 0.34875 0.35113 0.35774 0.36140 Alpha virt. eigenvalues -- 0.40391 0.41322 0.41755 0.44434 0.46832 Alpha virt. eigenvalues -- 0.47521 0.48566 0.49921 0.50265 0.52372 Alpha virt. eigenvalues -- 0.53928 0.54232 0.56955 0.57813 0.59788 Alpha virt. eigenvalues -- 0.63759 0.65595 0.70146 0.72515 0.72675 Alpha virt. eigenvalues -- 0.73215 0.73767 0.75075 0.75859 0.76070 Alpha virt. eigenvalues -- 0.76820 0.78500 0.79602 0.80202 0.80495 Alpha virt. eigenvalues -- 0.80909 0.81858 0.82276 0.82710 0.83368 Alpha virt. eigenvalues -- 0.83966 0.84092 0.84567 0.84810 0.85305 Alpha virt. eigenvalues -- 0.86095 0.86117 0.87494 0.87766 0.88153 Alpha virt. eigenvalues -- 0.89340 0.90733 0.91366 0.92632 0.93367 Alpha virt. eigenvalues -- 0.96379 0.97036 0.98930 1.01683 1.02072 Alpha virt. eigenvalues -- 1.03536 1.04056 1.06260 1.07761 1.07996 Alpha virt. eigenvalues -- 1.08661 1.09059 1.09900 1.11491 1.11648 Alpha virt. eigenvalues -- 1.12578 1.13632 1.14194 1.15361 1.17605 Alpha virt. eigenvalues -- 1.19220 1.21879 1.22636 1.22827 1.23727 Alpha virt. eigenvalues -- 1.24205 1.24477 1.25543 1.26954 1.28682 Alpha virt. eigenvalues -- 1.30990 1.31703 1.33342 1.35482 1.36084 Alpha virt. eigenvalues -- 1.37910 1.39018 1.41679 1.42717 1.44296 Alpha virt. eigenvalues -- 1.46613 1.48355 1.49908 1.50419 1.50791 Alpha virt. eigenvalues -- 1.51442 1.53691 1.55638 1.55945 1.56465 Alpha virt. eigenvalues -- 1.61245 1.63786 1.66534 1.68329 1.69723 Alpha virt. eigenvalues -- 1.71913 1.72807 1.73932 1.74249 1.75189 Alpha virt. eigenvalues -- 1.77492 1.78360 1.78550 1.79587 1.79971 Alpha virt. eigenvalues -- 1.80265 1.82221 1.84004 1.85890 1.90549 Alpha virt. eigenvalues -- 1.95307 2.02989 2.10566 2.12388 2.13414 Alpha virt. eigenvalues -- 2.14319 2.16451 2.17155 2.17523 2.19362 Alpha virt. eigenvalues -- 2.19576 2.21004 2.21759 2.23573 2.25369 Alpha virt. eigenvalues -- 2.26460 2.28755 2.31225 2.31752 2.33617 Alpha virt. eigenvalues -- 2.34024 2.35150 2.37184 2.41896 2.44139 Alpha virt. eigenvalues -- 2.46017 2.46272 2.47386 2.49759 2.50792 Alpha virt. eigenvalues -- 2.53160 2.54286 2.55595 2.55996 2.56707 Alpha virt. eigenvalues -- 2.58067 2.61751 2.62975 2.63652 2.66831 Alpha virt. eigenvalues -- 2.67355 2.68862 2.70241 2.70781 2.72069 Alpha virt. eigenvalues -- 2.78643 2.82665 2.84343 2.91787 2.92593 Alpha virt. eigenvalues -- 2.94101 2.94700 2.95225 2.95538 3.03753 Alpha virt. eigenvalues -- 3.04110 3.07837 3.10039 3.13034 3.14027 Alpha virt. eigenvalues -- 3.15953 3.17876 3.19031 3.20204 3.21297 Alpha virt. eigenvalues -- 3.22938 3.25309 3.27773 3.33827 3.38999 Alpha virt. eigenvalues -- 3.41514 3.42302 3.55521 3.67245 3.73690 Alpha virt. eigenvalues -- 3.85054 3.97907 3.98805 4.43682 4.54705 Alpha virt. eigenvalues -- 4.54997 4.55553 4.56132 4.57250 4.57695 Alpha virt. eigenvalues -- 4.59939 4.63106 4.72626 4.76676 4.78033 Alpha virt. eigenvalues -- 4.82478 4.89341 4.95472 5.12706 5.22300 Alpha virt. eigenvalues -- 5.26896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.416556 0.352509 -0.143341 0.008706 0.000186 -0.000004 2 C 0.352509 4.158923 0.396185 -0.037259 -0.003778 0.000041 3 C -0.143341 0.396185 5.300228 0.584838 -0.048932 0.004101 4 C 0.008706 -0.037259 0.584838 4.932124 0.401678 -0.052107 5 C 0.000186 -0.003778 -0.048932 0.401678 4.666155 0.547719 6 C -0.000004 0.000041 0.004101 -0.052107 0.547719 4.951013 7 C 0.000000 0.000004 -0.000223 0.006093 -0.032809 0.552578 8 C 0.000000 -0.000003 0.000028 -0.000035 -0.035943 -0.041630 9 C -0.000002 0.000021 0.000195 0.007342 -0.026700 -0.056268 10 C 0.000033 0.002349 -0.008465 -0.049444 0.575049 -0.037180 11 H -0.000117 0.001351 0.001286 -0.004195 -0.024753 0.004083 12 H 0.000000 -0.000002 -0.000001 -0.000167 0.001256 0.000567 13 H 0.000000 0.000000 0.000000 0.000005 0.000421 0.002772 14 H 0.000000 0.000000 0.000002 -0.000174 0.001431 -0.027901 15 H 0.000000 0.000008 0.000273 -0.000464 -0.039109 0.377314 16 H -0.000122 0.002687 -0.036620 0.388039 -0.052809 -0.004441 17 H 0.001819 -0.036543 0.377368 -0.029072 0.002291 -0.000154 18 O -0.133865 0.620210 -0.102920 0.001602 -0.002094 -0.000025 19 C 0.586687 -0.023974 0.011601 -0.000462 0.000007 0.000000 20 C -0.058227 0.002994 -0.000067 0.000002 0.000000 0.000000 21 C 0.005183 -0.000310 -0.000002 0.000000 0.000000 0.000000 22 C -0.000259 0.000003 0.000000 0.000000 0.000000 0.000000 23 C 0.000038 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000151 -0.000005 0.000000 0.000000 0.000000 0.000000 25 C -0.015530 0.000573 0.000007 0.000000 0.000000 0.000000 26 H 0.001138 0.000151 0.000005 0.000000 0.000000 0.000000 27 H 0.000002 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 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000208 -0.000004 0.000000 0.000000 0.000000 0.000000 31 H -0.030837 -0.003118 0.001275 -0.000007 0.000001 0.000000 32 H 0.374921 -0.029478 0.000847 0.000383 0.000004 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 -0.000002 0.000033 -0.000117 0.000000 2 C 0.000004 -0.000003 0.000021 0.002349 0.001351 -0.000002 3 C -0.000223 0.000028 0.000195 -0.008465 0.001286 -0.000001 4 C 0.006093 -0.000035 0.007342 -0.049444 -0.004195 -0.000167 5 C -0.032809 -0.035943 -0.026700 0.575049 -0.024753 0.001256 6 C 0.552578 -0.041630 -0.056268 -0.037180 0.004083 0.000567 7 C 4.892911 0.563671 -0.041728 -0.052826 0.000065 0.002859 8 C 0.563671 4.861375 0.556788 -0.042872 0.003576 -0.032693 9 C -0.041728 0.556788 4.914457 0.543533 -0.035603 0.381543 10 C -0.052826 -0.042872 0.543533 4.870571 0.373744 -0.026650 11 H 0.000065 0.003576 -0.035603 0.373744 0.449003 -0.002940 12 H 0.002859 -0.032693 0.381543 -0.026650 -0.002940 0.475560 13 H -0.030480 0.378076 -0.029636 0.002655 -0.000138 -0.002310 14 H 0.379876 -0.030584 0.002748 0.000518 0.000014 -0.000149 15 H -0.031084 0.002993 0.000310 0.003170 -0.000121 0.000016 16 H 0.000370 0.000012 -0.000132 0.003363 -0.000012 0.000003 17 H 0.000003 0.000000 0.000003 0.000012 -0.000048 0.000000 18 O -0.000002 0.000007 -0.000257 -0.005714 0.005053 -0.000011 19 C 0.000000 0.000000 0.000000 0.000000 -0.000008 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000122 0.001819 -0.133865 2 C 0.000000 0.000000 0.000008 0.002687 -0.036543 0.620210 3 C 0.000000 0.000002 0.000273 -0.036620 0.377368 -0.102920 4 C 0.000005 -0.000174 -0.000464 0.388039 -0.029072 0.001602 5 C 0.000421 0.001431 -0.039109 -0.052809 0.002291 -0.002094 6 C 0.002772 -0.027901 0.377314 -0.004441 -0.000154 -0.000025 7 C -0.030480 0.379876 -0.031084 0.000370 0.000003 -0.000002 8 C 0.378076 -0.030584 0.002993 0.000012 0.000000 0.000007 9 C -0.029636 0.002748 0.000310 -0.000132 0.000003 -0.000257 10 C 0.002655 0.000518 0.003170 0.003363 0.000012 -0.005714 11 H -0.000138 0.000014 -0.000121 -0.000012 -0.000048 0.005053 12 H -0.002310 -0.000149 0.000016 0.000003 0.000000 -0.000011 13 H 0.478013 -0.002367 -0.000147 0.000000 0.000000 0.000000 14 H -0.002367 0.480135 -0.002905 -0.000018 0.000000 0.000000 15 H -0.000147 -0.002905 0.483313 0.004050 -0.000029 -0.000001 16 H 0.000000 -0.000018 0.004050 0.506562 -0.006118 0.000016 17 H 0.000000 0.000000 -0.000029 -0.006118 0.493716 0.002697 18 O 0.000000 0.000000 -0.000001 0.000016 0.002697 8.225632 19 C 0.000000 0.000000 0.000000 0.000004 -0.000357 0.004627 20 C 0.000000 0.000000 0.000000 0.000000 -0.000009 0.002459 21 C 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000077 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000007 26 H 0.000000 0.000000 0.000000 0.000000 -0.000016 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000009 31 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.014364 32 H 0.000000 0.000000 0.000000 -0.000029 0.003082 0.002729 19 20 21 22 23 24 1 C 0.586687 -0.058227 0.005183 -0.000259 0.000038 0.000151 2 C -0.023974 0.002994 -0.000310 0.000003 0.000000 -0.000005 3 C 0.011601 -0.000067 -0.000002 0.000000 0.000000 0.000000 4 C -0.000462 0.000002 0.000000 0.000000 0.000000 0.000000 5 C 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000357 -0.000009 0.000001 0.000000 0.000000 0.000000 18 O 0.004627 0.002459 -0.000077 0.000000 0.000000 0.000000 19 C 4.992551 0.337417 -0.039693 0.007320 0.000043 0.006024 20 C 0.337417 4.709536 0.557962 -0.032963 -0.037091 -0.025498 21 C -0.039693 0.557962 4.942969 0.540904 -0.042692 -0.053583 22 C 0.007320 -0.032963 0.540904 4.896934 0.564641 -0.038301 23 C 0.000043 -0.037091 -0.042692 0.564641 4.865676 0.556779 24 C 0.006024 -0.025498 -0.053583 -0.038301 0.556779 4.890600 25 C -0.053018 0.568287 -0.042871 -0.052011 -0.043113 0.551294 26 H -0.003760 -0.028561 0.003179 0.000203 0.003021 -0.033831 27 H -0.000157 0.001230 0.000570 0.002750 -0.030373 0.380593 28 H 0.000006 0.000430 0.002641 -0.029718 0.378831 -0.030281 29 H -0.000199 0.001424 -0.026453 0.378615 -0.030297 0.002781 30 H -0.000685 -0.035444 0.377094 -0.031293 0.002918 0.000255 31 H 0.383908 -0.054851 -0.001044 0.000441 -0.000010 -0.000113 32 H -0.038790 -0.003702 0.000138 0.000007 -0.000009 0.000162 25 26 27 28 29 30 1 C -0.015530 0.001138 0.000002 0.000000 0.000002 0.000208 2 C 0.000573 0.000151 0.000000 0.000000 0.000000 -0.000004 3 C 0.000007 0.000005 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000005 -0.000016 0.000000 0.000000 0.000000 0.000000 18 O 0.000007 0.000001 0.000000 0.000000 0.000000 -0.000009 19 C -0.053018 -0.003760 -0.000157 0.000006 -0.000199 -0.000685 20 C 0.568287 -0.028561 0.001230 0.000430 0.001424 -0.035444 21 C -0.042871 0.003179 0.000570 0.002641 -0.026453 0.377094 22 C -0.052011 0.000203 0.002750 -0.029718 0.378615 -0.031293 23 C -0.043113 0.003021 -0.030373 0.378831 -0.030297 0.002918 24 C 0.551294 -0.033831 0.380593 -0.030281 0.002781 0.000255 25 C 4.935919 0.375120 -0.028273 0.002745 0.000521 0.002974 26 H 0.375120 0.472485 -0.002454 -0.000145 0.000015 -0.000128 27 H -0.028273 -0.002454 0.474250 -0.002344 -0.000143 0.000015 28 H 0.002745 -0.000145 -0.002344 0.473413 -0.002342 -0.000140 29 H 0.000521 0.000015 -0.000143 -0.002342 0.472985 -0.002548 30 H 0.002974 -0.000128 0.000015 -0.000140 -0.002548 0.466657 31 H 0.003161 -0.000036 0.000002 0.000000 -0.000016 0.004045 32 H 0.001138 0.001656 0.000002 0.000000 0.000000 0.000007 31 32 1 C -0.030837 0.374921 2 C -0.003118 -0.029478 3 C 0.001275 0.000847 4 C -0.000007 0.000383 5 C 0.000001 0.000004 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000005 -0.000002 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000029 17 H -0.000027 0.003082 18 O 0.014364 0.002729 19 C 0.383908 -0.038790 20 C -0.054851 -0.003702 21 C -0.001044 0.000138 22 C 0.000441 0.000007 23 C -0.000010 -0.000009 24 C -0.000113 0.000162 25 C 0.003161 0.001138 26 H -0.000036 0.001656 27 H 0.000002 0.000002 28 H 0.000000 0.000000 29 H -0.000016 0.000000 30 H 0.004045 0.000007 31 H 0.424556 0.002857 32 H 0.002857 0.491750 Mulliken charges: 1 1 C -0.365835 2 C 0.596462 3 C -0.337668 4 C -0.157428 5 C 0.070730 6 C -0.220479 7 C -0.209278 8 C -0.182764 9 C -0.216615 10 C -0.151846 11 H 0.229759 12 H 0.203121 13 H 0.203136 14 H 0.199375 15 H 0.202413 16 H 0.195194 17 H 0.191385 18 O -0.634431 19 C -0.169092 20 C 0.094670 21 C -0.223916 22 C -0.207273 23 C -0.188362 24 C -0.207026 25 C -0.206922 26 H 0.211956 27 H 0.204330 28 H 0.206904 29 H 0.205654 30 H 0.216078 31 H 0.255443 32 H 0.192328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173508 2 C 0.596462 3 C -0.146283 4 C 0.037766 5 C 0.070730 6 C -0.018067 7 C -0.009903 8 C 0.020372 9 C -0.013494 10 C 0.077913 18 O -0.634431 19 C 0.086351 20 C 0.094670 21 C -0.007838 22 C -0.001619 23 C 0.018542 24 C -0.002697 25 C 0.005033 Electronic spatial extent (au): = 7851.4890 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2616 Y= 1.7814 Z= 0.9115 Tot= 2.3655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6183 YY= -94.3054 ZZ= -109.5073 XY= -1.7208 XZ= 0.7877 YZ= -0.9886 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.1920 YY= -0.4951 ZZ= -15.6970 XY= -1.7208 XZ= 0.7877 YZ= -0.9886 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.1003 YYY= -1.1928 ZZZ= -1.5238 XYY= 2.3215 XXY= -13.4487 XXZ= -13.0966 XZZ= -6.5306 YZZ= -2.6273 YYZ= 2.6644 XYZ= 19.9887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8695.1324 YYYY= -732.5216 ZZZZ= -192.3273 XXXY= 57.1809 XXXZ= 144.4346 YYYX= -2.2954 YYYZ= 1.8326 ZZZX= 1.0102 ZZZY= -2.4308 XXYY= -1617.4563 XXZZ= -1827.8801 YYZZ= -168.0450 XXYZ= -4.5100 YYXZ= -9.7253 ZZXY= 1.6746 N-N= 1.110524022673D+03 E-N=-3.918451546038D+03 KE= 7.281806221431D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011563272 -0.001693100 -0.101518103 2 6 -0.026867416 0.000226499 0.011834686 3 6 0.090407228 -0.003866025 0.028756491 4 6 0.072307486 0.015680469 -0.072193542 5 6 -0.023206604 -0.001489690 0.030982356 6 6 0.060155200 0.043461282 0.011419965 7 6 0.029176898 0.031763791 0.055899977 8 6 -0.032363270 -0.009498425 0.066893101 9 6 -0.053787171 -0.040030989 0.003156024 10 6 -0.042606104 -0.044959372 -0.053624085 11 1 0.005705507 0.010064261 -0.001492677 12 1 0.008496458 0.006197909 -0.003160038 13 1 0.004119015 0.001914470 -0.008872778 14 1 -0.002755234 -0.003778334 -0.009374080 15 1 -0.006783170 -0.005869769 -0.005840491 16 1 -0.006386729 -0.001930570 0.002094707 17 1 -0.009484861 0.002489951 0.006283811 18 8 -0.064112954 0.000887022 0.047678889 19 6 -0.003068814 0.000040772 0.092083513 20 6 -0.003730153 -0.000034526 -0.031069727 21 6 -0.065286449 0.001503099 0.030874697 22 6 -0.066532931 0.001745849 -0.023579324 23 6 -0.013516082 0.000519442 -0.073912882 24 6 0.057428300 -0.001316392 -0.038978294 25 6 0.073943361 -0.001808593 0.006796821 26 1 -0.009506813 0.000183674 0.002632109 27 1 -0.007151323 0.000147133 0.007652598 28 1 0.001518813 -0.000069109 0.009843140 29 1 0.009247250 -0.000289208 0.004797381 30 1 0.010956979 -0.000256488 -0.000740152 31 1 0.009328026 -0.000115638 0.000327627 32 1 -0.007207714 0.000180605 0.004348281 ------------------------------------------------------------------- Cartesian Forces: Max 0.101518103 RMS 0.032827883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110442316 RMS 0.025838933 Search for a local minimum. Step number 1 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02544 0.02573 0.02582 0.02660 0.02671 Eigenvalues --- 0.02726 0.02731 0.02743 0.02753 0.02754 Eigenvalues --- 0.02755 0.02761 0.02774 0.02775 0.02776 Eigenvalues --- 0.02789 0.02796 0.02806 0.02820 0.02836 Eigenvalues --- 0.02842 0.02859 0.02865 0.02866 0.02870 Eigenvalues --- 0.02872 0.02880 0.02881 0.02890 0.15966 Eigenvalues --- 0.15991 0.15995 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21993 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22001 0.23439 0.23465 0.24930 0.24972 Eigenvalues --- 0.25000 0.25000 0.33020 0.33064 0.33160 Eigenvalues --- 0.33177 0.33211 0.33215 0.33228 0.33233 Eigenvalues --- 0.33251 0.33266 0.33321 0.33552 0.33616 Eigenvalues --- 0.34082 0.49512 0.49644 0.50032 0.50130 Eigenvalues --- 0.51839 0.52405 0.54636 0.54714 0.55198 Eigenvalues --- 0.55386 0.55441 0.55476 0.56313 0.56434 Eigenvalues --- 0.56586 0.56607 0.57075 0.57194 1.00810 RFO step: Lambda=-1.49015978D-01 EMin= 2.54431095D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.08788016 RMS(Int)= 0.00060651 Iteration 2 RMS(Cart)= 0.00205959 RMS(Int)= 0.00001349 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58054 0.11044 0.00000 0.10635 0.10635 2.68689 R2 2.54742 0.01241 0.00000 0.01134 0.01134 2.55876 R3 2.07982 -0.00841 0.00000 -0.01115 -0.01115 2.06868 R4 2.57514 0.10589 0.00000 0.10111 0.10111 2.67624 R5 2.28316 0.07935 0.00000 0.04407 0.04407 2.32723 R6 2.54956 0.01821 0.00000 0.01669 0.01669 2.56625 R7 2.09016 -0.01113 0.00000 -0.01493 -0.01493 2.07524 R8 2.55457 0.10198 0.00000 0.09425 0.09425 2.64882 R9 2.08939 -0.00630 0.00000 -0.00844 -0.00844 2.08095 R10 2.55500 0.06651 0.00000 0.06141 0.06141 2.61641 R11 2.54587 0.06724 0.00000 0.06124 0.06124 2.60711 R12 2.53686 0.05764 0.00000 0.05172 0.05171 2.58857 R13 2.08772 -0.00881 0.00000 -0.01179 -0.01179 2.07593 R14 2.53110 0.06655 0.00000 0.05924 0.05924 2.59034 R15 2.08644 -0.01033 0.00000 -0.01379 -0.01379 2.07265 R16 2.53139 0.06818 0.00000 0.06078 0.06078 2.59217 R17 2.08614 -0.00996 0.00000 -0.01329 -0.01329 2.07285 R18 2.53778 0.05764 0.00000 0.05190 0.05190 2.58968 R19 2.08682 -0.01073 0.00000 -0.01433 -0.01433 2.07249 R20 2.07192 -0.00637 0.00000 -0.00836 -0.00836 2.06356 R21 2.55387 0.10642 0.00000 0.09825 0.09825 2.65212 R22 2.08491 -0.00776 0.00000 -0.01034 -0.01034 2.07457 R23 2.55152 0.06731 0.00000 0.06191 0.06191 2.61343 R24 2.54803 0.06959 0.00000 0.06366 0.06367 2.61170 R25 2.53689 0.05895 0.00000 0.05293 0.05293 2.58982 R26 2.08741 -0.00930 0.00000 -0.01243 -0.01243 2.07498 R27 2.53229 0.06440 0.00000 0.05739 0.05738 2.58967 R28 2.08653 -0.01036 0.00000 -0.01383 -0.01383 2.07270 R29 2.53259 0.06713 0.00000 0.05987 0.05986 2.59245 R30 2.08587 -0.00996 0.00000 -0.01329 -0.01329 2.07258 R31 2.53809 0.05677 0.00000 0.05110 0.05110 2.58919 R32 2.08676 -0.01037 0.00000 -0.01385 -0.01385 2.07291 R33 2.08092 -0.00828 0.00000 -0.01099 -0.01099 2.06993 A1 2.12620 0.00385 0.00000 0.00670 0.00670 2.13291 A2 2.07928 -0.00222 0.00000 -0.00398 -0.00398 2.07530 A3 2.07770 -0.00162 0.00000 -0.00273 -0.00273 2.07497 A4 2.02022 0.00619 0.00000 0.01005 0.01004 2.03026 A5 2.09746 0.00713 0.00000 0.01157 0.01156 2.10903 A6 2.16410 -0.01321 0.00000 -0.02121 -0.02122 2.14288 A7 2.25806 -0.00437 0.00000 -0.00763 -0.00763 2.25043 A8 2.03800 0.00132 0.00000 0.00200 0.00200 2.03999 A9 1.98685 0.00303 0.00000 0.00555 0.00555 1.99240 A10 2.37773 -0.01672 0.00000 -0.02911 -0.02912 2.34861 A11 1.92438 0.01145 0.00000 0.02099 0.02099 1.94537 A12 1.98101 0.00527 0.00000 0.00814 0.00814 1.98916 A13 2.05738 0.00349 0.00000 0.00573 0.00573 2.06311 A14 2.20378 -0.01111 0.00000 -0.01783 -0.01783 2.18595 A15 2.01985 0.00768 0.00000 0.01233 0.01234 2.03219 A16 2.13911 -0.00359 0.00000 -0.00636 -0.00636 2.13276 A17 2.11457 -0.00454 0.00000 -0.01000 -0.00999 2.10458 A18 2.02927 0.00813 0.00000 0.01636 0.01637 2.04564 A19 2.09636 -0.00103 0.00000 -0.00165 -0.00166 2.09470 A20 2.09821 -0.00130 0.00000 -0.00296 -0.00295 2.09526 A21 2.08861 0.00233 0.00000 0.00460 0.00461 2.09322 A22 2.07221 0.00223 0.00000 0.00432 0.00431 2.07652 A23 2.10513 -0.00128 0.00000 -0.00248 -0.00247 2.10266 A24 2.10544 -0.00094 0.00000 -0.00178 -0.00177 2.10367 A25 2.10006 0.00105 0.00000 0.00227 0.00227 2.10233 A26 2.08465 0.00193 0.00000 0.00400 0.00399 2.08865 A27 2.09803 -0.00295 0.00000 -0.00616 -0.00617 2.09186 A28 2.13716 -0.00630 0.00000 -0.01074 -0.01074 2.12643 A29 2.13377 -0.00573 0.00000 -0.01302 -0.01303 2.12074 A30 2.01015 0.01211 0.00000 0.02410 0.02409 2.03424 A31 2.22870 0.00619 0.00000 0.01078 0.01078 2.23948 A32 2.03171 -0.00850 0.00000 -0.01664 -0.01664 2.01507 A33 2.02277 0.00232 0.00000 0.00586 0.00586 2.02864 A34 2.07219 0.00031 0.00000 0.00049 0.00049 2.07267 A35 2.17208 -0.00029 0.00000 -0.00048 -0.00049 2.17159 A36 2.03891 -0.00002 0.00000 -0.00001 0.00001 2.03892 A37 2.12890 0.00004 0.00000 0.00004 0.00004 2.12894 A38 2.11343 -0.00613 0.00000 -0.01272 -0.01272 2.10070 A39 2.04086 0.00609 0.00000 0.01269 0.01268 2.05354 A40 2.09556 -0.00030 0.00000 -0.00058 -0.00059 2.09497 A41 2.09678 -0.00106 0.00000 -0.00223 -0.00222 2.09455 A42 2.09085 0.00136 0.00000 0.00281 0.00281 2.09366 A43 2.07833 0.00075 0.00000 0.00127 0.00126 2.07959 A44 2.10225 -0.00037 0.00000 -0.00062 -0.00062 2.10163 A45 2.10260 -0.00038 0.00000 -0.00065 -0.00065 2.10196 A46 2.10065 0.00065 0.00000 0.00116 0.00115 2.10180 A47 2.08654 0.00124 0.00000 0.00267 0.00267 2.08921 A48 2.09600 -0.00189 0.00000 -0.00383 -0.00382 2.09217 A49 2.12401 -0.00111 0.00000 -0.00188 -0.00187 2.12214 A50 2.13388 -0.00502 0.00000 -0.01065 -0.01066 2.12322 A51 2.02530 0.00613 0.00000 0.01253 0.01253 2.03783 D1 -3.11753 -0.00082 0.00000 -0.00342 -0.00346 -3.12099 D2 -0.03055 0.00094 0.00000 0.00384 0.00389 -0.02666 D3 0.02878 -0.00076 0.00000 -0.00318 -0.00322 0.02556 D4 3.11576 0.00100 0.00000 0.00408 0.00413 3.11989 D5 3.13989 0.00019 0.00000 0.00069 0.00069 3.14058 D6 0.00121 0.00014 0.00000 0.00053 0.00053 0.00173 D7 -0.00641 0.00012 0.00000 0.00045 0.00044 -0.00597 D8 3.13808 0.00008 0.00000 0.00029 0.00029 3.13837 D9 -3.08377 0.00022 0.00000 0.00044 0.00040 -3.08337 D10 0.08535 0.00121 0.00000 0.00409 0.00404 0.08939 D11 0.11477 -0.00237 0.00000 -0.00833 -0.00828 0.10649 D12 -2.99930 -0.00137 0.00000 -0.00468 -0.00464 -3.00394 D13 0.16353 -0.00258 0.00000 -0.00940 -0.00940 0.15413 D14 -2.99163 -0.00201 0.00000 -0.00728 -0.00728 -2.99891 D15 -3.00492 -0.00357 0.00000 -0.01300 -0.01300 -3.01792 D16 0.12310 -0.00300 0.00000 -0.01088 -0.01088 0.11222 D17 -2.69208 -0.00049 0.00000 -0.00210 -0.00211 -2.69420 D18 0.52360 -0.00192 0.00000 -0.00671 -0.00670 0.51690 D19 0.46339 -0.00110 0.00000 -0.00432 -0.00434 0.45905 D20 -2.60411 -0.00253 0.00000 -0.00894 -0.00892 -2.61303 D21 -3.13328 -0.00005 0.00000 -0.00081 -0.00083 -3.13411 D22 0.03235 -0.00034 0.00000 -0.00168 -0.00170 0.03064 D23 -0.05799 0.00045 0.00000 0.00206 0.00208 -0.05591 D24 3.10765 0.00016 0.00000 0.00118 0.00121 3.10885 D25 3.12474 0.00025 0.00000 0.00047 0.00044 3.12519 D26 0.05615 -0.00177 0.00000 -0.00640 -0.00638 0.04977 D27 0.05584 -0.00102 0.00000 -0.00384 -0.00385 0.05200 D28 -3.01275 -0.00305 0.00000 -0.01072 -0.01067 -3.02342 D29 0.02267 0.00013 0.00000 0.00046 0.00045 0.02312 D30 -3.12330 -0.00017 0.00000 -0.00060 -0.00060 -3.12390 D31 3.14132 0.00025 0.00000 0.00097 0.00097 -3.14090 D32 -0.00465 -0.00005 0.00000 -0.00009 -0.00008 -0.00473 D33 0.01792 -0.00059 0.00000 -0.00200 -0.00200 0.01592 D34 3.12920 0.00014 0.00000 0.00059 0.00060 3.12980 D35 -3.11932 -0.00028 0.00000 -0.00093 -0.00093 -3.12025 D36 -0.00804 0.00045 0.00000 0.00166 0.00167 -0.00637 D37 -0.01997 0.00009 0.00000 0.00036 0.00036 -0.01960 D38 3.08971 0.00109 0.00000 0.00399 0.00401 3.09372 D39 -3.13125 -0.00063 0.00000 -0.00222 -0.00222 -3.13347 D40 -0.02157 0.00037 0.00000 0.00141 0.00142 -0.02015 D41 -0.01855 0.00090 0.00000 0.00292 0.00290 -0.01566 D42 3.05483 0.00215 0.00000 0.00800 0.00803 3.06287 D43 -3.12799 -0.00020 0.00000 -0.00093 -0.00094 -3.12893 D44 -0.05460 0.00105 0.00000 0.00416 0.00419 -0.05040 D45 -3.13960 -0.00005 0.00000 -0.00019 -0.00019 -3.13979 D46 0.00009 -0.00001 0.00000 -0.00005 -0.00005 0.00004 D47 -0.00090 -0.00002 0.00000 -0.00006 -0.00006 -0.00096 D48 3.13879 0.00002 0.00000 0.00008 0.00008 3.13887 D49 3.13935 0.00005 0.00000 0.00017 0.00017 3.13952 D50 -0.00101 0.00002 0.00000 0.00007 0.00007 -0.00093 D51 -0.00049 0.00001 0.00000 0.00004 0.00004 -0.00045 D52 -3.14085 -0.00002 0.00000 -0.00005 -0.00005 -3.14090 D53 -3.14097 -0.00001 0.00000 -0.00005 -0.00005 -3.14102 D54 0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00003 D55 -0.00124 0.00002 0.00000 0.00009 0.00009 -0.00115 D56 3.13980 0.00003 0.00000 0.00010 0.00010 3.13989 D57 0.00165 -0.00004 0.00000 -0.00013 -0.00013 0.00152 D58 -3.13988 -0.00003 0.00000 -0.00011 -0.00011 -3.13999 D59 -3.14113 -0.00002 0.00000 -0.00005 -0.00005 -3.14118 D60 0.00053 -0.00001 0.00000 -0.00004 -0.00004 0.00049 D61 -0.00106 0.00002 0.00000 0.00008 0.00008 -0.00098 D62 3.14120 0.00001 0.00000 0.00003 0.00003 3.14123 D63 3.14047 0.00002 0.00000 0.00006 0.00006 3.14053 D64 -0.00045 0.00000 0.00000 0.00002 0.00002 -0.00044 D65 -0.00063 0.00001 0.00000 0.00005 0.00005 -0.00059 D66 -3.14066 -0.00002 0.00000 -0.00007 -0.00007 -3.14073 D67 3.14029 0.00002 0.00000 0.00009 0.00009 3.14038 D68 0.00026 -0.00001 0.00000 -0.00002 -0.00002 0.00024 D69 0.00182 -0.00004 0.00000 -0.00014 -0.00014 0.00169 D70 -3.13925 -0.00004 0.00000 -0.00014 -0.00014 -3.13938 D71 -3.14134 0.00000 0.00000 -0.00002 -0.00002 -3.14135 D72 0.00078 0.00000 0.00000 -0.00002 -0.00002 0.00076 Item Value Threshold Converged? Maximum Force 0.110442 0.000450 NO RMS Force 0.025839 0.000300 NO Maximum Displacement 0.277406 0.001800 NO RMS Displacement 0.088342 0.001200 NO Predicted change in Energy=-7.177767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036839 0.006610 -0.025234 2 6 0 0.061349 0.007978 1.396394 3 6 0 1.341322 0.009629 2.002456 4 6 0 1.661525 -0.050316 3.320807 5 6 0 0.938758 -0.283468 4.498940 6 6 0 1.431902 0.237452 5.683176 7 6 0 0.796715 0.052088 6.882578 8 6 0 -0.352734 -0.692356 6.941957 9 6 0 -0.838353 -1.257969 5.790498 10 6 0 -0.196215 -1.061804 4.595855 11 1 0 -0.592943 -1.602239 3.733891 12 1 0 -1.731620 -1.892876 5.832368 13 1 0 -0.861421 -0.854782 7.900108 14 1 0 1.209911 0.494754 7.797062 15 1 0 2.349594 0.841267 5.688886 16 1 0 2.738248 0.115095 3.481831 17 1 0 2.207536 0.097160 1.333140 18 8 0 -0.983876 0.057673 2.045758 19 6 0 -1.120905 0.028575 -0.727068 20 6 0 -1.294173 0.031298 -2.119770 21 6 0 -2.579188 0.057979 -2.630285 22 6 0 -2.824537 0.064659 -3.978599 23 6 0 -1.780376 0.042824 -4.865862 24 6 0 -0.495662 0.015571 -4.385458 25 6 0 -0.259529 0.010943 -3.035827 26 1 0 0.788707 -0.009154 -2.718632 27 1 0 0.346948 -0.001232 -5.087599 28 1 0 -1.969539 0.047674 -5.946175 29 1 0 -3.856963 0.087564 -4.348196 30 1 0 -3.444554 0.075737 -1.954633 31 1 0 -2.037973 0.049204 -0.123942 32 1 0 0.985595 -0.017602 -0.570795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421840 0.000000 3 C 2.411060 1.416208 0.000000 4 C 3.720059 2.503463 1.358003 0.000000 5 C 4.622310 3.237372 2.545662 1.401694 0.000000 6 C 5.880938 4.506392 3.688876 2.390883 1.384545 7 C 6.949629 5.535424 4.910599 3.666687 2.411329 8 C 7.012993 5.604927 5.268897 4.193111 2.793470 9 C 6.015635 4.660498 4.550501 3.715803 2.403311 10 C 4.748714 3.383389 3.199642 2.469828 1.379624 11 H 4.137154 2.912866 3.055711 2.767983 2.161149 12 H 6.406793 5.148383 5.265997 4.606126 3.391039 13 H 8.022463 6.625266 6.354650 5.289840 3.890371 14 H 7.924816 6.521097 5.816363 4.531878 3.399525 15 H 6.220664 4.935172 3.911266 2.622243 2.161356 16 H 4.428192 3.395041 2.037419 1.101191 2.105119 17 H 2.562285 2.148970 1.098168 2.066567 3.431758 18 O 2.309432 1.231519 2.326097 2.938631 3.135442 19 C 1.354040 2.430481 3.676033 4.912579 5.625899 20 C 2.481791 3.768474 4.892755 6.192148 6.992308 21 C 3.692225 4.815504 6.069186 7.308274 7.957284 22 C 4.880567 6.100992 7.289062 8.568506 9.281823 23 C 5.170615 6.527558 7.544527 8.881267 9.757031 24 C 4.392629 5.808626 6.646803 8.002769 9.004416 25 C 3.025148 4.443822 5.286494 6.640858 7.635134 26 H 2.796416 4.178849 4.753357 6.102321 7.224341 27 H 5.071860 6.490286 7.159453 8.510688 9.608934 28 H 6.251782 7.618360 8.610690 9.953451 10.847501 29 H 5.818612 6.954123 8.207254 9.449144 10.070174 30 H 3.980886 4.850292 6.210276 7.342901 7.809677 31 H 2.077596 2.592350 3.992840 5.055936 5.508415 32 H 1.094696 2.173641 2.597865 3.950002 5.076917 6 7 8 9 10 6 C 0.000000 7 C 1.369813 0.000000 8 C 2.373605 1.370750 0.000000 9 C 2.720637 2.362697 1.371715 0.000000 10 C 2.349702 2.730525 2.380165 1.370400 0.000000 11 H 3.359192 3.818661 3.343243 2.099614 1.091991 12 H 3.816862 3.358319 2.138637 1.096716 2.139419 13 H 3.371512 2.146438 1.096904 2.147916 3.376898 14 H 2.141028 1.096798 2.140629 3.360614 3.827244 15 H 1.098537 2.111667 3.350337 3.818393 3.361181 16 H 2.562699 3.916452 4.709418 4.472955 3.352195 17 H 4.420871 5.726143 6.215879 5.566136 4.215036 18 O 4.370253 5.154159 4.993360 3.971797 2.894241 19 C 6.903019 7.847581 7.741045 6.649339 5.511578 20 C 8.268007 9.241997 9.139195 8.027598 6.892025 21 C 9.232263 10.094123 9.856364 8.698955 7.690876 22 C 10.559215 11.448965 11.222363 10.056318 9.038709 23 C 11.028998 12.027773 11.916511 10.776710 9.656803 24 C 10.253883 11.341966 11.350415 10.261064 9.050657 25 C 8.884438 9.974572 10.002974 8.935838 7.706968 26 H 8.429999 9.601408 9.751750 8.752837 7.455190 27 H 10.827912 11.978742 12.069690 11.014414 9.756491 28 H 12.118070 13.123608 13.010214 11.863127 10.747559 29 H 11.341207 12.156819 11.847171 10.663751 9.732326 30 H 9.063228 9.802307 9.449795 8.279983 7.399635 31 H 6.767429 7.558227 7.301841 6.174820 5.186801 32 H 6.275061 7.456091 7.660800 6.732856 5.401972 11 12 13 14 15 11 H 0.000000 12 H 2.405132 0.000000 13 H 4.241242 2.471929 0.000000 14 H 4.914979 4.267717 2.474325 0.000000 15 H 4.295492 4.914513 4.251670 2.421437 0.000000 16 H 3.756275 5.434767 5.780955 4.593602 2.355731 17 H 4.061311 6.302400 7.310934 6.552529 4.421131 18 O 2.399568 4.324601 5.926295 6.171000 4.999842 19 C 4.778960 6.862299 8.676163 8.849340 7.339571 20 C 6.117640 8.193308 10.068285 10.238593 8.654952 21 C 6.870534 8.725864 10.708549 11.103045 9.701290 22 C 8.200065 10.063870 12.074886 12.455037 10.992498 23 C 8.835835 10.872048 12.830438 13.019052 11.362080 24 C 8.279529 10.467747 12.321786 12.310662 10.500936 25 C 6.967252 9.188931 10.986647 10.942797 9.144264 26 H 6.788367 9.111534 10.779408 10.536183 8.593366 27 H 9.014727 11.275834 13.071695 12.923049 10.993317 28 H 9.915690 11.939699 13.919838 14.113304 12.436211 29 H 8.878592 10.586931 12.644454 13.166105 11.825077 30 H 6.580775 8.212610 10.230071 10.813657 9.621932 31 H 4.438272 6.272413 8.160076 8.572607 7.325782 32 H 4.851101 7.204193 8.710254 8.386529 6.463881 16 17 18 19 20 16 H 0.000000 17 H 2.213334 0.000000 18 O 3.989963 3.270244 0.000000 19 C 5.710987 3.915058 2.776363 0.000000 20 C 6.902563 4.918221 4.177153 1.403441 0.000000 21 C 8.101626 6.214740 4.940688 2.397851 1.382968 22 C 9.306188 7.316925 6.299283 3.670983 2.407981 23 C 9.492479 7.371161 6.957379 4.191028 2.788825 24 C 8.506604 6.325844 6.449858 3.711457 2.402334 25 C 7.174773 5.018138 5.133164 2.464274 1.382051 26 H 6.500914 4.294326 5.083889 2.759414 2.167639 27 H 8.897582 6.685608 7.256676 4.601055 3.391511 28 H 10.538268 8.392785 8.052492 5.287686 3.885584 29 H 10.237523 8.309983 7.009863 4.538949 3.396607 30 H 8.233087 6.538810 4.696636 2.628400 2.157170 31 H 5.984833 4.488846 2.412218 1.097816 2.129997 32 H 4.417372 2.265233 3.275795 2.112793 2.756639 21 22 23 24 25 21 C 0.000000 22 C 1.370471 0.000000 23 C 2.374054 1.370395 0.000000 24 C 2.724612 2.364657 1.371867 0.000000 25 C 2.355312 2.733308 2.379710 1.370140 0.000000 26 H 3.369722 3.827335 3.348654 2.104406 1.095360 27 H 3.821540 3.360437 2.139303 1.096939 2.139563 28 H 3.371484 2.145382 1.096760 2.146901 3.375739 29 H 2.141215 1.096828 2.140606 3.362279 3.830107 30 H 1.098035 2.116833 3.353479 3.822106 3.364159 31 H 2.564126 3.934120 4.748915 4.532148 3.412242 32 H 4.117631 5.112436 5.108996 4.092295 2.761798 26 27 28 29 30 26 H 0.000000 27 H 2.409817 0.000000 28 H 4.245961 2.470963 0.000000 29 H 4.924133 4.269364 2.473358 0.000000 30 H 4.302487 4.919033 4.255451 2.428861 0.000000 31 H 3.837439 5.507111 5.822635 4.599404 2.308810 32 H 2.156858 4.561760 6.134475 6.142490 4.642191 31 32 31 H 0.000000 32 H 3.057140 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110385 0.650639 0.021579 2 6 0 -0.283247 0.394885 -0.096772 3 6 0 -1.143191 1.505422 0.084470 4 6 0 -2.500695 1.541908 0.089202 5 6 0 -3.510797 0.570096 0.084337 6 6 0 -4.746781 0.913475 -0.436622 7 6 0 -5.793799 0.031012 -0.474048 8 6 0 -5.645351 -1.231324 0.039203 9 6 0 -4.445015 -1.582724 0.602509 10 6 0 -3.403604 -0.692393 0.630226 11 1 0 -2.503486 -1.010384 1.160427 12 1 0 -4.328072 -2.573982 1.056950 13 1 0 -6.482164 -1.940326 0.023123 14 1 0 -6.753166 0.335235 -0.909973 15 1 0 -4.916744 1.912712 -0.860202 16 1 0 -2.875847 2.577000 0.110843 17 1 0 -0.666816 2.486271 0.214757 18 8 0 -0.696328 -0.726950 -0.392561 19 6 0 2.039363 -0.319013 -0.152197 20 6 0 3.436084 -0.211021 -0.067598 21 6 0 4.205062 -1.339610 -0.285677 22 6 0 5.573705 -1.308800 -0.221960 23 6 0 6.220656 -0.135717 0.066682 24 6 0 5.481125 0.998392 0.287839 25 6 0 4.113220 0.958875 0.220311 26 1 0 3.582955 1.899355 0.405056 27 1 0 5.989700 1.942475 0.518782 28 1 0 7.315681 -0.104004 0.119585 29 1 0 6.151972 -2.223238 -0.402079 30 1 0 3.727169 -2.300153 -0.519461 31 1 0 1.643269 -1.314387 -0.392075 32 1 0 1.443453 1.664422 0.265854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7897652 0.1319270 0.1244272 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1088.7568378569 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 3.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001461 -0.000621 -0.000898 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.727071739 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0004 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.12120334D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1446899520 words. Actual scratch disk usage= 1433406784 words. GetIJB would need an additional 58483806 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1162086844D+00 E2= -0.3130791368D+00 alpha-beta T2 = 0.6018659541D+00 E2= -0.1690639440D+01 beta-beta T2 = 0.1162086844D+00 E2= -0.3130791368D+00 ANorm= 0.1354357162D+01 E2 = -0.2316797714D+01 EUMP2 = -0.72904386945267D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=8.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=3.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.55D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.19D-05 Max=1.89D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.49D-05 Max=2.15D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=5.07D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.60D-06 Max=1.95D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.80D-06 Max=5.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.91D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.23D-07 Max=6.27D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.62D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.71D-08 Max=5.46D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.48D-09 Max=3.85D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.81D-09 Max=1.11D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.13D-09 Max=3.11D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.52D-10 Max=7.93D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.26D-10 Max=3.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.03D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.60D-11 Max=3.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004903356 -0.000917249 -0.051076053 2 6 -0.022054439 0.001344709 0.009749670 3 6 0.043185319 -0.003650628 0.014969804 4 6 0.038400638 0.007397131 -0.037515533 5 6 -0.015321317 -0.000555625 0.021565437 6 6 0.028779757 0.020696778 0.004858227 7 6 0.010101507 0.012785454 0.025428477 8 6 -0.015091093 -0.004393297 0.028399245 9 6 -0.022000125 -0.016757559 0.002292970 10 6 -0.019756539 -0.023111574 -0.026209475 11 1 0.003704342 0.007489396 -0.000306635 12 1 0.004987745 0.003634654 -0.001629883 13 1 0.002560519 0.001260680 -0.005252141 14 1 -0.001445203 -0.002215081 -0.005625647 15 1 -0.004103955 -0.003572139 -0.004315123 16 1 -0.004749002 -0.001798835 0.002411502 17 1 -0.006208656 0.002567595 0.002093988 18 8 -0.021872086 -0.000463627 0.014779970 19 6 -0.000331409 0.000192569 0.047590811 20 6 -0.002630822 -0.000072041 -0.019633064 21 6 -0.029966162 0.000606017 0.016172235 22 6 -0.028420797 0.000589613 -0.010399748 23 6 -0.006535958 0.000156026 -0.032345197 24 6 0.023466332 -0.000437714 -0.018127809 25 6 0.034818362 -0.000718226 0.003137828 26 1 -0.005608033 0.000073421 0.002709639 27 1 -0.004114938 0.000074921 0.004691593 28 1 0.001108262 -0.000031331 0.005895496 29 1 0.005542719 -0.000155231 0.002837453 30 1 0.006875091 -0.000128496 -0.000234665 31 1 0.004062046 0.000031372 -0.000686600 32 1 -0.002285457 0.000078318 0.003773228 ------------------------------------------------------------------- Cartesian Forces: Max 0.051076053 RMS 0.015730790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047964105 RMS 0.010969782 Search for a local minimum. Step number 2 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.73D-02 DEPred=-7.18D-02 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0514D-01 Trust test= 9.37D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02544 0.02572 0.02582 0.02660 0.02671 Eigenvalues --- 0.02727 0.02731 0.02743 0.02753 0.02753 Eigenvalues --- 0.02754 0.02763 0.02773 0.02775 0.02776 Eigenvalues --- 0.02790 0.02797 0.02806 0.02820 0.02835 Eigenvalues --- 0.02842 0.02859 0.02865 0.02865 0.02870 Eigenvalues --- 0.02872 0.02880 0.02881 0.02890 0.15907 Eigenvalues --- 0.15981 0.15993 0.15996 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.21921 0.21994 Eigenvalues --- 0.22000 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22157 0.23353 0.23474 0.24946 0.24992 Eigenvalues --- 0.24999 0.25134 0.33006 0.33043 0.33131 Eigenvalues --- 0.33169 0.33194 0.33213 0.33222 0.33231 Eigenvalues --- 0.33247 0.33263 0.33325 0.33550 0.33623 Eigenvalues --- 0.34066 0.49784 0.49889 0.50226 0.50327 Eigenvalues --- 0.52048 0.52711 0.54268 0.54815 0.55227 Eigenvalues --- 0.55387 0.55457 0.55522 0.56377 0.56536 Eigenvalues --- 0.56597 0.57075 0.57195 0.63441 1.02045 RFO step: Lambda=-6.49241917D-03 EMin= 2.54430804D-02 Quartic linear search produced a step of 0.91171. Iteration 1 RMS(Cart)= 0.07627054 RMS(Int)= 0.00188216 Iteration 2 RMS(Cart)= 0.00264888 RMS(Int)= 0.00024242 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00024238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68689 0.04567 0.09696 -0.00096 0.09600 2.78289 R2 2.55876 0.00065 0.01034 -0.01547 -0.00513 2.55364 R3 2.06868 -0.00386 -0.01016 -0.00291 -0.01308 2.05560 R4 2.67624 0.04796 0.09218 0.01395 0.10613 2.78238 R5 2.32723 0.02634 0.04018 -0.01575 0.02443 2.35167 R6 2.56625 0.00537 0.01522 -0.00767 0.00755 2.57380 R7 2.07524 -0.00597 -0.01361 -0.00886 -0.02246 2.05277 R8 2.64882 0.04796 0.08593 0.01845 0.10438 2.75320 R9 2.08095 -0.00456 -0.00769 -0.01171 -0.01940 2.06155 R10 2.61641 0.02563 0.05599 -0.00751 0.04847 2.66488 R11 2.60711 0.02775 0.05584 -0.00133 0.05457 2.66168 R12 2.58857 0.02449 0.04715 0.00101 0.04806 2.63663 R13 2.07593 -0.00541 -0.01075 -0.01086 -0.02160 2.05433 R14 2.59034 0.02758 0.05401 -0.00119 0.05274 2.64308 R15 2.07265 -0.00613 -0.01257 -0.01147 -0.02405 2.04860 R16 2.59217 0.02829 0.05541 -0.00106 0.05438 2.64654 R17 2.07285 -0.00596 -0.01211 -0.01136 -0.02347 2.04938 R18 2.58968 0.02410 0.04732 -0.00018 0.04722 2.63690 R19 2.07249 -0.00623 -0.01307 -0.01115 -0.02422 2.04828 R20 2.06356 -0.00481 -0.00762 -0.01252 -0.02014 2.04342 R21 2.65212 0.04562 0.08957 0.00393 0.09350 2.74562 R22 2.07457 -0.00377 -0.00943 -0.00390 -0.01333 2.06124 R23 2.61343 0.02616 0.05645 -0.00706 0.04939 2.66282 R24 2.61170 0.02750 0.05805 -0.00574 0.05232 2.66402 R25 2.58982 0.02462 0.04825 -0.00031 0.04793 2.63775 R26 2.07498 -0.00556 -0.01133 -0.01062 -0.02195 2.05304 R27 2.58967 0.02738 0.05232 0.00139 0.05369 2.64336 R28 2.07270 -0.00618 -0.01261 -0.01168 -0.02429 2.04841 R29 2.59245 0.02831 0.05458 0.00067 0.05524 2.64769 R30 2.07258 -0.00600 -0.01212 -0.01155 -0.02366 2.04892 R31 2.58919 0.02364 0.04659 -0.00054 0.04605 2.63524 R32 2.07291 -0.00617 -0.01263 -0.01160 -0.02422 2.04869 R33 2.06993 -0.00458 -0.01002 -0.00724 -0.01725 2.05268 A1 2.13291 -0.00302 0.00611 -0.03763 -0.03151 2.10139 A2 2.07530 -0.00070 -0.00363 -0.00526 -0.00889 2.06641 A3 2.07497 0.00371 -0.00249 0.04289 0.04040 2.11537 A4 2.03026 -0.00067 0.00915 -0.02217 -0.01325 2.01701 A5 2.10903 0.00153 0.01054 -0.00849 0.00181 2.11084 A6 2.14288 -0.00081 -0.01935 0.03201 0.01242 2.15530 A7 2.25043 -0.00044 -0.00696 0.00986 0.00251 2.25294 A8 2.03999 -0.00206 0.00182 -0.02808 -0.02662 2.01337 A9 1.99240 0.00248 0.00506 0.01699 0.02163 2.01403 A10 2.34861 -0.00816 -0.02654 -0.01589 -0.04250 2.30611 A11 1.94537 0.00739 0.01914 0.03337 0.05243 1.99780 A12 1.98916 0.00077 0.00742 -0.01730 -0.00994 1.97921 A13 2.06311 -0.00152 0.00522 -0.02144 -0.01632 2.04679 A14 2.18595 -0.00466 -0.01626 -0.00325 -0.01955 2.16640 A15 2.03219 0.00620 0.01125 0.02500 0.03635 2.06853 A16 2.13276 -0.00305 -0.00580 -0.01396 -0.01979 2.11297 A17 2.10458 -0.00299 -0.00911 -0.01881 -0.02791 2.07666 A18 2.04564 0.00604 0.01492 0.03284 0.04778 2.09342 A19 2.09470 -0.00041 -0.00151 0.00015 -0.00149 2.09321 A20 2.09526 -0.00085 -0.00269 -0.00481 -0.00746 2.08780 A21 2.09322 0.00127 0.00420 0.00463 0.00888 2.10210 A22 2.07652 0.00127 0.00393 0.00430 0.00818 2.08470 A23 2.10266 -0.00067 -0.00226 -0.00177 -0.00409 2.09857 A24 2.10367 -0.00058 -0.00162 -0.00209 -0.00377 2.09990 A25 2.10233 0.00082 0.00207 0.00454 0.00660 2.10893 A26 2.08865 0.00103 0.00364 0.00447 0.00785 2.09649 A27 2.09186 -0.00182 -0.00562 -0.00824 -0.01412 2.07774 A28 2.12643 -0.00479 -0.00979 -0.01917 -0.02915 2.09728 A29 2.12074 -0.00345 -0.01188 -0.02009 -0.03249 2.08825 A30 2.03424 0.00831 0.02197 0.04189 0.06336 2.09760 A31 2.23948 -0.00054 0.00983 -0.02414 -0.01432 2.22516 A32 2.01507 -0.00145 -0.01517 0.01453 -0.00064 2.01442 A33 2.02864 0.00199 0.00535 0.00962 0.01496 2.04360 A34 2.07267 -0.00061 0.00044 -0.00514 -0.00471 2.06796 A35 2.17159 -0.00269 -0.00045 -0.01891 -0.01937 2.15222 A36 2.03892 0.00330 0.00001 0.02405 0.02408 2.06300 A37 2.12894 -0.00178 0.00004 -0.01522 -0.01517 2.11378 A38 2.10070 -0.00331 -0.01160 -0.01552 -0.02712 2.07358 A39 2.05354 0.00509 0.01156 0.03073 0.04229 2.09583 A40 2.09497 -0.00012 -0.00054 0.00100 0.00044 2.09541 A41 2.09455 -0.00077 -0.00203 -0.00508 -0.00710 2.08745 A42 2.09366 0.00089 0.00257 0.00408 0.00666 2.10032 A43 2.07959 0.00060 0.00115 0.00441 0.00553 2.08512 A44 2.10163 -0.00022 -0.00056 -0.00134 -0.00189 2.09974 A45 2.10196 -0.00038 -0.00059 -0.00307 -0.00364 2.09832 A46 2.10180 0.00013 0.00105 0.00017 0.00121 2.10301 A47 2.08921 0.00094 0.00244 0.00505 0.00749 2.09670 A48 2.09217 -0.00107 -0.00349 -0.00522 -0.00870 2.08347 A49 2.12214 -0.00212 -0.00170 -0.01441 -0.01609 2.10605 A50 2.12322 -0.00330 -0.00972 -0.02003 -0.02976 2.09346 A51 2.03783 0.00543 0.01142 0.03444 0.04585 2.08367 D1 -3.12099 -0.00045 -0.00316 -0.01153 -0.01466 -3.13565 D2 -0.02666 0.00063 0.00354 0.02049 0.02402 -0.00264 D3 0.02556 -0.00043 -0.00294 -0.01109 -0.01401 0.01155 D4 3.11989 0.00066 0.00376 0.02093 0.02466 -3.13863 D5 3.14058 0.00017 0.00063 0.00661 0.00724 -3.13536 D6 0.00173 0.00014 0.00048 0.00525 0.00575 0.00748 D7 -0.00597 0.00014 0.00041 0.00604 0.00644 0.00047 D8 3.13837 0.00010 0.00026 0.00468 0.00494 -3.13987 D9 -3.08337 -0.00026 0.00036 -0.01681 -0.01610 -3.09947 D10 0.08939 0.00089 0.00368 0.03502 0.03841 0.12780 D11 0.10649 -0.00143 -0.00755 -0.04828 -0.05553 0.05096 D12 -3.00394 -0.00028 -0.00423 0.00355 -0.00103 -3.00496 D13 0.15413 -0.00161 -0.00857 -0.05076 -0.05917 0.09496 D14 -2.99891 -0.00107 -0.00663 -0.02859 -0.03475 -3.03366 D15 -3.01792 -0.00280 -0.01185 -0.10209 -0.11441 -3.13233 D16 0.11222 -0.00226 -0.00992 -0.07992 -0.08999 0.02223 D17 -2.69420 0.00001 -0.00193 0.00468 0.00244 -2.69176 D18 0.51690 -0.00062 -0.00610 -0.00180 -0.00791 0.50899 D19 0.45905 -0.00057 -0.00396 -0.01814 -0.02209 0.43697 D20 -2.61303 -0.00120 -0.00813 -0.02462 -0.03244 -2.64547 D21 -3.13411 0.00009 -0.00076 0.00625 0.00589 -3.12823 D22 0.03064 -0.00008 -0.00155 0.00191 0.00060 0.03125 D23 -0.05591 0.00026 0.00190 0.01122 0.01355 -0.04236 D24 3.10885 0.00009 0.00110 0.00687 0.00826 3.11712 D25 3.12519 -0.00031 0.00040 -0.01848 -0.01829 3.10690 D26 0.04977 -0.00184 -0.00582 -0.06907 -0.07377 -0.02400 D27 0.05200 -0.00066 -0.00351 -0.02320 -0.02685 0.02515 D28 -3.02342 -0.00219 -0.00973 -0.07380 -0.08233 -3.10575 D29 0.02312 0.00010 0.00041 0.00492 0.00530 0.02842 D30 -3.12390 -0.00009 -0.00055 -0.00196 -0.00259 -3.12650 D31 -3.14090 0.00016 0.00088 0.00850 0.00968 -3.13122 D32 -0.00473 -0.00003 -0.00008 0.00161 0.00178 -0.00296 D33 0.01592 -0.00038 -0.00182 -0.01078 -0.01273 0.00318 D34 3.12980 0.00017 0.00054 0.00755 0.00810 3.13790 D35 -3.12025 -0.00018 -0.00085 -0.00388 -0.00472 -3.12497 D36 -0.00637 0.00037 0.00152 0.01445 0.01612 0.00975 D37 -0.01960 0.00002 0.00033 -0.00090 -0.00058 -0.02018 D38 3.09372 0.00085 0.00365 0.03021 0.03431 3.12803 D39 -3.13347 -0.00054 -0.00203 -0.01925 -0.02143 3.12829 D40 -0.02015 0.00030 0.00129 0.01186 0.01346 -0.00669 D41 -0.01566 0.00065 0.00264 0.01910 0.02136 0.00570 D42 3.06287 0.00171 0.00732 0.06520 0.07368 3.13654 D43 -3.12893 -0.00023 -0.00086 -0.01228 -0.01351 3.14074 D44 -0.05040 0.00083 0.00382 0.03383 0.03880 -0.01160 D45 -3.13979 -0.00004 -0.00017 -0.00151 -0.00167 -3.14146 D46 0.00004 -0.00001 -0.00004 -0.00038 -0.00044 -0.00040 D47 -0.00096 -0.00001 -0.00006 -0.00013 -0.00018 -0.00114 D48 3.13887 0.00002 0.00007 0.00099 0.00106 3.13993 D49 3.13952 0.00004 0.00015 0.00139 0.00154 3.14106 D50 -0.00093 0.00001 0.00007 0.00066 0.00075 -0.00018 D51 -0.00045 0.00001 0.00003 0.00039 0.00042 -0.00003 D52 -3.14090 -0.00001 -0.00005 -0.00034 -0.00038 -3.14128 D53 -3.14102 -0.00001 -0.00004 -0.00026 -0.00030 -3.14131 D54 0.00003 0.00000 -0.00003 -0.00010 -0.00013 -0.00011 D55 -0.00115 0.00002 0.00008 0.00082 0.00091 -0.00024 D56 3.13989 0.00003 0.00009 0.00098 0.00107 3.14096 D57 0.00152 -0.00003 -0.00011 -0.00116 -0.00127 0.00025 D58 -3.13999 -0.00003 -0.00010 -0.00103 -0.00113 -3.14112 D59 -3.14118 -0.00002 -0.00005 -0.00048 -0.00051 3.14149 D60 0.00049 -0.00001 -0.00003 -0.00036 -0.00037 0.00011 D61 -0.00098 0.00002 0.00007 0.00071 0.00079 -0.00019 D62 3.14123 0.00001 0.00003 0.00028 0.00032 3.14155 D63 3.14053 0.00001 0.00006 0.00058 0.00065 3.14118 D64 -0.00044 0.00000 0.00001 0.00016 0.00018 -0.00026 D65 -0.00059 0.00001 0.00004 0.00045 0.00050 -0.00008 D66 -3.14073 -0.00002 -0.00006 -0.00064 -0.00070 -3.14144 D67 3.14038 0.00002 0.00008 0.00088 0.00098 3.14136 D68 0.00024 -0.00001 -0.00002 -0.00021 -0.00023 0.00001 D69 0.00169 -0.00003 -0.00013 -0.00126 -0.00138 0.00030 D70 -3.13938 -0.00004 -0.00013 -0.00140 -0.00152 -3.14090 D71 -3.14135 0.00000 -0.00002 -0.00016 -0.00017 -3.14153 D72 0.00076 -0.00001 -0.00002 -0.00029 -0.00031 0.00045 Item Value Threshold Converged? Maximum Force 0.047964 0.000450 NO RMS Force 0.010970 0.000300 NO Maximum Displacement 0.254724 0.001800 NO RMS Displacement 0.076557 0.001200 NO Predicted change in Energy=-1.638154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066407 0.000270 -0.056784 2 6 0 0.089050 -0.033938 1.415288 3 6 0 1.426486 -0.016292 2.030776 4 6 0 1.766547 -0.083751 3.347911 5 6 0 0.974234 -0.294199 4.552319 6 6 0 1.485499 0.222733 5.760639 7 6 0 0.799650 0.052834 6.963741 8 6 0 -0.398081 -0.669024 6.988369 9 6 0 -0.895206 -1.218656 5.800034 10 6 0 -0.223462 -1.034411 4.590933 11 1 0 -0.614241 -1.467445 3.680412 12 1 0 -1.815801 -1.790733 5.808725 13 1 0 -0.933493 -0.807043 7.921316 14 1 0 1.207110 0.472128 7.876640 15 1 0 2.421407 0.775508 5.742935 16 1 0 2.829946 0.055497 3.547684 17 1 0 2.252550 0.144971 1.344031 18 8 0 -0.968204 -0.065680 2.070925 19 6 0 -1.109306 -0.005355 -0.722930 20 6 0 -1.310673 0.017646 -2.161644 21 6 0 -2.630242 0.006906 -2.655811 22 6 0 -2.886809 0.028513 -4.027695 23 6 0 -1.825664 0.061142 -4.938499 24 6 0 -0.508213 0.072105 -4.461762 25 6 0 -0.251402 0.050860 -3.091268 26 1 0 0.776920 0.060477 -2.741473 27 1 0 0.322330 0.097486 -5.158090 28 1 0 -2.020335 0.077969 -6.004986 29 1 0 -3.911560 0.020048 -4.380987 30 1 0 -3.454112 -0.018342 -1.948062 31 1 0 -2.002098 -0.028876 -0.096724 32 1 0 1.015155 0.024587 -0.588331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472644 0.000000 3 C 2.491586 1.472369 0.000000 4 C 3.806506 2.559592 1.361998 0.000000 5 C 4.706877 3.269901 2.576809 1.456930 0.000000 6 C 5.992139 4.571436 3.737980 2.448301 1.410194 7 C 7.058908 5.594445 4.973112 3.745366 2.442512 8 C 7.092101 5.630264 5.322860 4.275640 2.821008 9 C 6.059108 4.647399 4.587291 3.792867 2.430272 10 C 4.770311 3.344149 3.211432 2.531599 1.408503 11 H 4.072358 2.771344 2.998618 2.773683 2.158699 12 H 6.415184 5.100693 5.285259 4.669326 3.406239 13 H 8.080943 6.631115 6.394783 5.359981 3.905454 14 H 8.028890 6.576871 5.870332 4.596885 3.419444 15 H 6.307437 4.982330 3.923893 2.627414 2.157811 16 H 4.542289 3.473848 2.067816 1.090924 2.138982 17 H 2.600471 2.172054 1.086281 2.074620 3.481390 18 O 2.366836 1.244449 2.395535 3.018258 3.159526 19 C 1.351326 2.451296 3.743429 4.984819 5.679157 20 C 2.515370 3.841397 5.006953 6.311479 7.098968 21 C 3.745250 4.895923 6.198522 7.442087 8.064741 22 C 4.948780 6.203685 7.437177 8.721577 9.414268 23 C 5.235912 6.636700 7.691117 9.032695 9.901582 24 C 4.442879 5.908272 6.775244 8.135713 9.142510 25 C 3.051500 4.520193 5.390283 6.749316 7.748914 26 H 2.777770 4.214349 4.816865 6.170961 7.305076 27 H 5.108647 6.578829 7.274057 8.629639 9.740146 28 H 6.304097 7.715083 8.744309 10.091746 10.980103 29 H 5.875656 7.043053 8.343067 9.591014 10.186937 30 H 3.996415 4.885321 6.296935 7.436861 7.870280 31 H 2.069095 2.580524 4.035047 5.105997 5.526531 32 H 1.087777 2.208073 2.651525 4.008782 5.150688 6 7 8 9 10 6 C 0.000000 7 C 1.395245 0.000000 8 C 2.418765 1.398659 0.000000 9 C 2.783327 2.417321 1.400489 0.000000 10 C 2.422637 2.803404 2.431399 1.395389 0.000000 11 H 3.404843 3.884660 3.409807 2.152588 1.081331 12 H 3.867161 3.401968 2.158639 1.083901 2.142564 13 H 3.403011 2.158731 1.084483 2.161187 3.412813 14 H 2.148757 1.084074 2.160531 3.404523 3.887424 15 H 1.087105 2.154697 3.404011 3.870384 3.405620 16 H 2.594740 3.973859 4.773197 4.535780 3.405814 17 H 4.483396 5.805217 6.288640 5.623505 4.250171 18 O 4.440476 5.203749 4.987016 3.903964 2.800629 19 C 6.987253 7.920379 7.772415 6.638298 5.484598 20 C 8.403762 9.366288 9.221013 8.067798 6.919982 21 C 9.371368 10.212837 9.922179 8.718581 7.706635 22 C 10.722234 11.593198 11.315212 10.104760 9.083171 23 C 11.200959 12.188341 12.034174 10.854480 9.725090 24 C 10.416096 11.500130 11.474620 10.349893 9.124514 25 C 9.022340 10.109793 10.106376 9.004521 7.758531 26 H 8.533131 9.705243 9.827646 8.797131 7.480890 27 H 10.981225 12.131307 12.191924 11.103833 9.829676 28 H 12.277694 13.271806 13.115525 11.929193 10.804613 29 H 11.490078 12.284112 11.919799 10.690461 9.757525 30 H 9.158709 9.875211 9.466917 8.247530 7.363963 31 H 6.821681 7.596488 7.292545 6.116579 5.113587 32 H 6.369451 7.555199 7.738522 6.782797 5.429588 11 12 13 14 15 11 H 0.000000 12 H 2.465356 0.000000 13 H 4.303873 2.491818 0.000000 14 H 4.968661 4.305206 2.494084 0.000000 15 H 4.301162 4.954175 4.301763 2.473712 0.000000 16 H 3.768208 5.486696 5.834047 4.641878 2.346156 17 H 4.034483 6.342864 7.370066 6.623817 4.447071 18 O 2.163488 4.203020 5.897280 6.223147 5.067614 19 C 4.666070 6.808026 8.683122 8.918877 7.408312 20 C 6.067959 8.188539 10.123659 10.359195 8.774118 21 C 6.810704 8.691558 10.743234 11.219368 9.831014 22 C 8.174189 10.060411 12.136412 12.596435 11.144522 23 C 8.836841 10.905612 12.919929 13.175523 11.516986 24 C 8.287125 10.519641 12.421529 12.463487 10.640173 25 C 6.949283 9.222184 11.066989 11.072475 9.258086 26 H 6.746145 9.124421 10.833890 10.634793 8.671838 27 H 9.024704 11.331726 13.170655 13.070095 11.121969 28 H 9.908196 11.962343 13.996656 14.257325 12.578922 29 H 8.835785 10.559420 12.684622 13.291146 11.965407 30 H 6.468731 8.123618 10.216663 10.885418 9.710991 31 H 4.273451 6.165482 8.126280 8.609561 7.369942 32 H 4.806585 7.227172 8.769432 8.478966 6.528886 16 17 18 19 20 16 H 0.000000 17 H 2.279797 0.000000 18 O 4.076940 3.308475 0.000000 19 C 5.810297 3.949304 2.798066 0.000000 20 C 7.052842 5.000253 4.247219 1.452920 0.000000 21 C 8.264343 6.313435 5.010955 2.459558 1.409106 22 C 9.490437 7.435189 6.393988 3.752618 2.442636 23 C 9.679362 7.490598 7.062814 4.276519 2.824541 24 C 8.677258 6.429180 6.550311 3.787635 2.436688 25 C 7.319180 5.094165 5.213023 2.519560 1.409737 26 H 6.615772 4.344648 5.120599 2.763457 2.167044 27 H 9.059824 6.782742 7.345118 4.661631 3.413468 28 H 10.713507 8.501183 8.145425 5.360694 3.908777 29 H 10.407352 8.413543 7.092098 4.608107 3.419079 30 H 8.348536 6.590186 4.725911 2.645607 2.154354 31 H 6.052890 4.495334 2.401873 1.090764 2.178102 32 H 4.516751 2.297752 3.318660 2.128931 2.807996 21 22 23 24 25 21 C 0.000000 22 C 1.395837 0.000000 23 C 2.420941 1.398806 0.000000 24 C 2.787242 2.418271 1.401098 0.000000 25 C 2.418767 2.796921 2.427070 1.394510 0.000000 26 H 3.408660 3.883079 3.405931 2.147346 1.086229 27 H 3.871342 3.403106 2.159495 1.084122 2.145483 28 H 3.404998 2.159376 1.084239 2.160576 3.408756 29 H 2.148995 1.083974 2.159508 3.404703 3.880861 30 H 1.086419 2.156131 3.406006 3.873653 3.401332 31 H 2.635293 4.029708 4.845825 4.614699 3.469666 32 H 4.190908 5.201401 5.195725 4.162496 2.805272 26 27 28 29 30 26 H 0.000000 27 H 2.459281 0.000000 28 H 4.298309 2.491123 0.000000 29 H 4.967040 4.305312 2.493484 0.000000 30 H 4.305501 4.957743 4.303908 2.475854 0.000000 31 H 3.837397 5.571029 5.909257 4.690773 2.352851 32 H 2.166579 4.622556 6.209445 6.217458 4.671730 31 32 31 H 0.000000 32 H 3.057508 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.135115 0.686186 0.024503 2 6 0 -0.308475 0.408322 -0.062203 3 6 0 -1.191437 1.573565 0.112319 4 6 0 -2.552366 1.624814 0.129134 5 6 0 -3.570191 0.583142 0.089126 6 6 0 -4.834877 0.934886 -0.426133 7 6 0 -5.872121 0.003646 -0.486347 8 6 0 -5.675260 -1.292729 0.000381 9 6 0 -4.434542 -1.641275 0.548564 10 6 0 -3.387815 -0.719576 0.592658 11 1 0 -2.435603 -0.998450 1.022539 12 1 0 -4.274008 -2.639029 0.940428 13 1 0 -6.479119 -2.019515 -0.040820 14 1 0 -6.830797 0.295374 -0.899928 15 1 0 -4.990714 1.945358 -0.795538 16 1 0 -2.966040 2.633449 0.169696 17 1 0 -0.688379 2.535010 0.162935 18 8 0 -0.726465 -0.743565 -0.279215 19 6 0 2.033878 -0.311331 -0.128036 20 6 0 3.482189 -0.213916 -0.065748 21 6 0 4.243230 -1.384790 -0.254027 22 6 0 5.637902 -1.353951 -0.206080 23 6 0 6.304243 -0.147381 0.032325 24 6 0 5.560678 1.024971 0.221471 25 6 0 4.167327 0.994713 0.173333 26 1 0 3.608783 1.914428 0.321815 27 1 0 6.066053 1.966013 0.406825 28 1 0 7.387435 -0.118811 0.070440 29 1 0 6.199157 -2.269316 -0.354745 30 1 0 3.725299 -2.321671 -0.439258 31 1 0 1.610214 -1.297829 -0.320636 32 1 0 1.454561 1.707737 0.218527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7064604 0.1292909 0.1214143 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.6648978986 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000501 -0.000427 -0.000909 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.742394042 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10952373D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433707694 words. Actual scratch disk usage= 1419462830 words. GetIJB would need an additional 58467558 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1177593978D+00 E2= -0.3124630256D+00 alpha-beta T2 = 0.6128044882D+00 E2= -0.1696670523D+01 beta-beta T2 = 0.1177593978D+00 E2= -0.3124630256D+00 ANorm= 0.1359530538D+01 E2 = -0.2321596574D+01 EUMP2 = -0.72906399061654D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.51D-03 Max=8.35D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.66D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.48D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=2.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.36D-05 Max=4.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.92D-06 Max=2.33D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.89D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.52D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.45D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.67D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.75D-08 Max=5.17D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.88D-09 Max=3.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.81D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=3.22D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.42D-10 Max=7.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.19D-10 Max=3.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.72D-11 Max=1.39D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.62D-11 Max=4.76D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878176 0.000837266 -0.007801874 2 6 -0.008572012 -0.001092247 0.007061620 3 6 0.003959991 0.000050204 0.007173993 4 6 0.000837344 0.001109376 -0.008075654 5 6 -0.005096697 -0.001300928 0.006341918 6 6 -0.002528297 -0.001566399 -0.000771002 7 6 -0.001250252 -0.001381432 -0.003834089 8 6 0.002188667 0.000543944 -0.004094269 9 6 0.003771194 0.002821807 -0.000395519 10 6 0.002044073 -0.001150267 0.003989694 11 1 -0.000520168 -0.000217212 0.001044637 12 1 -0.002035531 -0.001475818 0.000647525 13 1 -0.001005911 -0.000385469 0.001785436 14 1 0.000472993 0.000822667 0.002213426 15 1 0.001263795 0.000714905 0.000513428 16 1 0.000964599 0.000198254 0.000102113 17 1 0.001032431 -0.000169036 -0.001962347 18 8 0.003661858 0.001626986 -0.004921549 19 6 0.001334668 0.000074049 0.005548028 20 6 -0.001803728 0.000114288 -0.007401997 21 6 0.003054430 0.000057449 -0.001530040 22 6 0.004180151 0.000044491 0.001462620 23 6 0.000557295 -0.000088556 0.004832194 24 6 -0.002862495 -0.000107663 0.003339289 25 6 -0.002599549 -0.000014362 -0.000977216 26 1 0.000867267 0.000002797 -0.000196743 27 1 0.001499555 0.000060233 -0.001892965 28 1 -0.000371084 0.000034883 -0.002057653 29 1 -0.002090396 -0.000017285 -0.001198196 30 1 -0.001469724 -0.000028562 0.000704840 31 1 -0.000852036 -0.000070821 -0.000366424 32 1 0.000489392 -0.000047542 0.000716776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008572012 RMS 0.002781814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010913064 RMS 0.002217853 Search for a local minimum. Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.01D-02 DEPred=-1.64D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 8.4853D-01 1.2164D+00 Trust test= 1.23D+00 RLast= 4.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02544 0.02569 0.02583 0.02664 0.02667 Eigenvalues --- 0.02722 0.02731 0.02743 0.02752 0.02753 Eigenvalues --- 0.02753 0.02769 0.02774 0.02776 0.02788 Eigenvalues --- 0.02797 0.02799 0.02808 0.02836 0.02837 Eigenvalues --- 0.02846 0.02859 0.02865 0.02868 0.02872 Eigenvalues --- 0.02872 0.02879 0.02881 0.02890 0.15563 Eigenvalues --- 0.15986 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16060 0.21329 0.21996 Eigenvalues --- 0.22000 0.22000 0.22000 0.22001 0.22085 Eigenvalues --- 0.22464 0.23474 0.23631 0.24823 0.24994 Eigenvalues --- 0.25029 0.25067 0.33033 0.33062 0.33160 Eigenvalues --- 0.33178 0.33213 0.33221 0.33231 0.33245 Eigenvalues --- 0.33261 0.33320 0.33525 0.33611 0.33700 Eigenvalues --- 0.34017 0.45798 0.50030 0.50183 0.50441 Eigenvalues --- 0.50506 0.52129 0.53455 0.54736 0.55223 Eigenvalues --- 0.55404 0.55480 0.55593 0.56384 0.56547 Eigenvalues --- 0.56598 0.57076 0.57198 0.60926 1.02637 RFO step: Lambda=-3.29868149D-03 EMin= 2.54419217D-02 Quartic linear search produced a step of -0.02061. Iteration 1 RMS(Cart)= 0.15168024 RMS(Int)= 0.00344408 Iteration 2 RMS(Cart)= 0.01165482 RMS(Int)= 0.00006902 Iteration 3 RMS(Cart)= 0.00006830 RMS(Int)= 0.00006644 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78289 0.00682 -0.00198 0.02302 0.02104 2.80393 R2 2.55364 0.00035 0.00011 0.00046 0.00057 2.55420 R3 2.05560 0.00008 0.00027 -0.00109 -0.00082 2.05478 R4 2.78238 0.00566 -0.00219 0.02142 0.01923 2.80161 R5 2.35167 -0.00575 -0.00050 -0.00259 -0.00309 2.34858 R6 2.57380 -0.00068 -0.00016 -0.00020 -0.00036 2.57345 R7 2.05277 0.00200 0.00046 0.00373 0.00419 2.05697 R8 2.75320 0.00799 -0.00215 0.02485 0.02270 2.77589 R9 2.06155 0.00098 0.00040 0.00114 0.00154 2.06308 R10 2.66488 -0.00145 -0.00100 0.00287 0.00188 2.66676 R11 2.66168 -0.00097 -0.00112 0.00429 0.00317 2.66486 R12 2.63663 -0.00228 -0.00099 0.00111 0.00012 2.63675 R13 2.05433 0.00144 0.00045 0.00222 0.00266 2.05699 R14 2.64308 -0.00280 -0.00109 0.00069 -0.00040 2.64268 R15 2.04860 0.00236 0.00050 0.00464 0.00514 2.05374 R16 2.64654 -0.00291 -0.00112 0.00070 -0.00043 2.64611 R17 2.04938 0.00208 0.00048 0.00388 0.00437 2.05374 R18 2.63690 -0.00206 -0.00097 0.00149 0.00052 2.63742 R19 2.04828 0.00251 0.00050 0.00507 0.00557 2.05384 R20 2.04342 -0.00060 0.00042 -0.00353 -0.00312 2.04030 R21 2.74562 0.00501 -0.00193 0.01874 0.01681 2.76243 R22 2.06124 0.00049 0.00027 0.00011 0.00039 2.06163 R23 2.66282 -0.00208 -0.00102 0.00180 0.00078 2.66361 R24 2.66402 -0.00153 -0.00108 0.00308 0.00200 2.66602 R25 2.63775 -0.00210 -0.00099 0.00147 0.00049 2.63824 R26 2.05304 0.00157 0.00045 0.00255 0.00301 2.05604 R27 2.64336 -0.00266 -0.00111 0.00103 -0.00007 2.64329 R28 2.04841 0.00237 0.00050 0.00464 0.00514 2.05356 R29 2.64769 -0.00231 -0.00114 0.00182 0.00068 2.64838 R30 2.04892 0.00209 0.00049 0.00389 0.00438 2.05330 R31 2.63524 -0.00248 -0.00095 0.00062 -0.00032 2.63492 R32 2.04869 0.00237 0.00050 0.00465 0.00515 2.05384 R33 2.05268 0.00076 0.00036 0.00055 0.00091 2.05358 A1 2.10139 -0.00040 0.00065 -0.00411 -0.00346 2.09793 A2 2.06641 -0.00069 0.00018 -0.00523 -0.00505 2.06137 A3 2.11537 0.00109 -0.00083 0.00934 0.00851 2.12387 A4 2.01701 -0.00369 0.00027 -0.01523 -0.01517 2.00184 A5 2.11084 -0.00082 -0.00004 -0.00286 -0.00311 2.10774 A6 2.15530 0.00450 -0.00026 0.01780 0.01731 2.17262 A7 2.25294 0.00985 -0.00005 0.04295 0.04285 2.29579 A8 2.01337 -0.00587 0.00055 -0.02983 -0.02933 1.98404 A9 2.01403 -0.00400 -0.00045 -0.01472 -0.01522 1.99881 A10 2.30611 0.01091 0.00088 0.04382 0.04469 2.35080 A11 1.99780 -0.00556 -0.00108 -0.01999 -0.02108 1.97673 A12 1.97921 -0.00535 0.00020 -0.02391 -0.02371 1.95551 A13 2.04679 -0.00494 0.00034 -0.02100 -0.02073 2.02606 A14 2.16640 0.00618 0.00040 0.02129 0.02157 2.18796 A15 2.06853 -0.00128 -0.00075 -0.00153 -0.00236 2.06618 A16 2.11297 0.00072 0.00041 0.00160 0.00201 2.11497 A17 2.07666 0.00018 0.00058 -0.00087 -0.00030 2.07636 A18 2.09342 -0.00090 -0.00098 -0.00077 -0.00176 2.09166 A19 2.09321 -0.00008 0.00003 -0.00114 -0.00111 2.09210 A20 2.08780 0.00052 0.00015 0.00272 0.00287 2.09067 A21 2.10210 -0.00044 -0.00018 -0.00162 -0.00180 2.10030 A22 2.08470 0.00015 -0.00017 0.00053 0.00034 2.08504 A23 2.09857 -0.00003 0.00008 0.00001 0.00010 2.09867 A24 2.09990 -0.00013 0.00008 -0.00056 -0.00048 2.09941 A25 2.10893 0.00027 -0.00014 0.00139 0.00125 2.11018 A26 2.09649 -0.00074 -0.00016 -0.00332 -0.00348 2.09302 A27 2.07774 0.00047 0.00029 0.00195 0.00224 2.07999 A28 2.09728 0.00020 0.00060 -0.00129 -0.00067 2.09661 A29 2.08825 0.00094 0.00067 0.00270 0.00337 2.09163 A30 2.09760 -0.00114 -0.00131 -0.00138 -0.00268 2.09492 A31 2.22516 0.00068 0.00030 0.00210 0.00240 2.22756 A32 2.01442 0.00047 0.00001 0.00294 0.00296 2.01738 A33 2.04360 -0.00115 -0.00031 -0.00505 -0.00535 2.03825 A34 2.06796 -0.00054 0.00010 -0.00266 -0.00256 2.06540 A35 2.15222 0.00034 0.00040 -0.00044 -0.00004 2.15218 A36 2.06300 0.00020 -0.00050 0.00310 0.00260 2.06560 A37 2.11378 -0.00026 0.00031 -0.00213 -0.00181 2.11196 A38 2.07358 0.00056 0.00056 0.00064 0.00120 2.07478 A39 2.09583 -0.00030 -0.00087 0.00148 0.00061 2.09644 A40 2.09541 -0.00007 -0.00001 -0.00049 -0.00049 2.09491 A41 2.08745 0.00050 0.00015 0.00242 0.00256 2.09002 A42 2.10032 -0.00043 -0.00014 -0.00193 -0.00207 2.09826 A43 2.08512 0.00049 -0.00011 0.00221 0.00209 2.08721 A44 2.09974 -0.00024 0.00004 -0.00101 -0.00097 2.09878 A45 2.09832 -0.00025 0.00007 -0.00120 -0.00112 2.09719 A46 2.10301 -0.00012 -0.00002 -0.00058 -0.00060 2.10241 A47 2.09670 -0.00044 -0.00015 -0.00199 -0.00215 2.09455 A48 2.08347 0.00056 0.00018 0.00257 0.00275 2.08622 A49 2.10605 -0.00024 0.00033 -0.00212 -0.00179 2.10426 A50 2.09346 0.00060 0.00061 0.00068 0.00129 2.09476 A51 2.08367 -0.00036 -0.00094 0.00144 0.00049 2.08417 D1 -3.13565 0.00061 0.00030 0.01987 0.02003 -3.11562 D2 -0.00264 -0.00054 -0.00049 -0.01693 -0.01729 -0.01993 D3 0.01155 0.00060 0.00029 0.01968 0.01983 0.03138 D4 -3.13863 -0.00055 -0.00051 -0.01712 -0.01749 3.12707 D5 -3.13536 0.00001 -0.00015 0.00076 0.00061 -3.13475 D6 0.00748 -0.00004 -0.00012 -0.00081 -0.00093 0.00655 D7 0.00047 0.00001 -0.00013 0.00090 0.00077 0.00124 D8 -3.13987 -0.00003 -0.00010 -0.00067 -0.00078 -3.14065 D9 -3.09947 -0.00060 0.00033 -0.02190 -0.02167 -3.12114 D10 0.12780 0.00000 -0.00079 0.00348 0.00253 0.13033 D11 0.05096 0.00061 0.00114 0.01606 0.01736 0.06831 D12 -3.00496 0.00121 0.00002 0.04144 0.04156 -2.96340 D13 0.09496 0.00180 0.00122 0.05338 0.05462 0.14958 D14 -3.03366 0.00201 0.00072 0.06186 0.06259 -2.97106 D15 -3.13233 0.00112 0.00236 0.02738 0.02971 -3.10262 D16 0.02223 0.00133 0.00185 0.03585 0.03768 0.05992 D17 -2.69176 0.00142 -0.00005 0.04661 0.04655 -2.64521 D18 0.50899 0.00229 0.00016 0.07186 0.07204 0.58103 D19 0.43697 0.00122 0.00046 0.03822 0.03866 0.47563 D20 -2.64547 0.00208 0.00067 0.06347 0.06415 -2.58132 D21 -3.12823 0.00009 -0.00012 0.00864 0.00819 -3.12004 D22 0.03125 0.00024 -0.00001 0.01186 0.01158 0.04283 D23 -0.04236 -0.00045 -0.00028 -0.01429 -0.01454 -0.05690 D24 3.11712 -0.00030 -0.00017 -0.01107 -0.01114 3.10597 D25 3.10690 -0.00057 0.00038 -0.01462 -0.01451 3.09239 D26 -0.02400 -0.00052 0.00152 -0.01774 -0.01645 -0.04045 D27 0.02515 0.00042 0.00055 0.01152 0.01207 0.03722 D28 -3.10575 0.00046 0.00170 0.00840 0.01013 -3.09563 D29 0.02842 0.00024 -0.00011 0.00857 0.00841 0.03683 D30 -3.12650 0.00017 0.00005 0.00522 0.00527 -3.12123 D31 -3.13122 0.00010 -0.00020 0.00532 0.00500 -3.12622 D32 -0.00296 0.00004 -0.00004 0.00196 0.00186 -0.00109 D33 0.00318 0.00005 0.00026 0.00009 0.00039 0.00357 D34 3.13790 -0.00013 -0.00017 -0.00412 -0.00426 3.13365 D35 -3.12497 0.00011 0.00010 0.00344 0.00351 -3.12146 D36 0.00975 -0.00008 -0.00033 -0.00077 -0.00114 0.00861 D37 -0.02018 -0.00007 0.00001 -0.00273 -0.00269 -0.02287 D38 3.12803 -0.00031 -0.00071 -0.00671 -0.00745 3.12058 D39 3.12829 0.00011 0.00044 0.00149 0.00196 3.13025 D40 -0.00669 -0.00012 -0.00028 -0.00250 -0.00280 -0.00949 D41 0.00570 -0.00018 -0.00044 -0.00324 -0.00373 0.00197 D42 3.13654 -0.00022 -0.00152 -0.00009 -0.00175 3.13480 D43 3.14074 0.00005 0.00028 0.00068 0.00097 -3.14147 D44 -0.01160 0.00001 -0.00080 0.00383 0.00296 -0.00864 D45 -3.14146 -0.00003 0.00003 -0.00096 -0.00093 3.14080 D46 -0.00040 -0.00002 0.00001 -0.00053 -0.00052 -0.00091 D47 -0.00114 0.00002 0.00000 0.00064 0.00064 -0.00050 D48 3.13993 0.00003 -0.00002 0.00107 0.00105 3.14098 D49 3.14106 0.00001 -0.00003 0.00037 0.00034 3.14140 D50 -0.00018 0.00001 -0.00002 0.00034 0.00032 0.00014 D51 -0.00003 0.00000 -0.00001 -0.00004 -0.00005 -0.00008 D52 -3.14128 0.00000 0.00001 -0.00007 -0.00006 -3.14134 D53 -3.14131 -0.00001 0.00001 -0.00029 -0.00029 3.14159 D54 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00015 D55 -0.00024 0.00000 -0.00002 0.00014 0.00012 -0.00012 D56 3.14096 0.00001 -0.00002 0.00038 0.00036 3.14132 D57 0.00025 0.00000 0.00003 -0.00006 -0.00003 0.00022 D58 -3.14112 0.00000 0.00002 -0.00018 -0.00016 -3.14128 D59 3.14149 0.00000 0.00001 -0.00002 -0.00001 3.14148 D60 0.00011 0.00000 0.00001 -0.00015 -0.00014 -0.00002 D61 -0.00019 0.00000 -0.00002 0.00005 0.00004 -0.00015 D62 3.14155 0.00000 -0.00001 0.00001 0.00001 3.14156 D63 3.14118 0.00000 -0.00001 0.00018 0.00016 3.14134 D64 -0.00026 0.00000 0.00000 0.00014 0.00013 -0.00013 D65 -0.00008 0.00000 -0.00001 0.00005 0.00004 -0.00005 D66 -3.14144 0.00000 0.00001 -0.00009 -0.00008 -3.14151 D67 3.14136 0.00000 -0.00002 0.00009 0.00007 3.14143 D68 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D69 0.00030 0.00000 0.00003 -0.00015 -0.00012 0.00019 D70 -3.14090 -0.00001 0.00003 -0.00039 -0.00036 -3.14126 D71 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D72 0.00045 -0.00001 0.00001 -0.00025 -0.00024 0.00021 Item Value Threshold Converged? Maximum Force 0.010913 0.000450 NO RMS Force 0.002218 0.000300 NO Maximum Displacement 0.661391 0.001800 NO RMS Displacement 0.161006 0.001200 NO Predicted change in Energy=-1.713898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022386 -0.022880 -0.094286 2 6 0 -0.059713 -0.054934 1.388674 3 6 0 1.271197 -0.061375 2.041805 4 6 0 1.633057 -0.108335 3.353818 5 6 0 0.914468 -0.324997 4.616542 6 6 0 1.471343 0.286161 5.760146 7 6 0 0.889870 0.128891 7.018732 8 6 0 -0.239767 -0.681917 7.167616 9 6 0 -0.773250 -1.332172 6.048106 10 6 0 -0.209434 -1.160308 4.783016 11 1 0 -0.628383 -1.673511 3.930483 12 1 0 -1.639182 -1.979599 6.158718 13 1 0 -0.693207 -0.814615 8.146342 14 1 0 1.326817 0.625282 7.881165 15 1 0 2.359089 0.905850 5.647208 16 1 0 2.697928 0.071322 3.514010 17 1 0 2.098301 0.087777 1.350079 18 8 0 -1.142427 -0.025165 1.998124 19 6 0 -1.172815 0.016126 -0.802724 20 6 0 -1.325385 0.043454 -2.256298 21 6 0 -2.628708 0.082300 -2.791637 22 6 0 -2.838863 0.109979 -4.171546 23 6 0 -1.747362 0.099085 -5.046220 24 6 0 -0.445761 0.060488 -4.528111 25 6 0 -0.233994 0.033046 -3.150221 26 1 0 0.782459 0.003568 -2.766956 27 1 0 0.407301 0.051881 -5.201493 28 1 0 -1.906776 0.120506 -6.120806 29 1 0 -3.852500 0.140058 -4.562115 30 1 0 -3.476673 0.090838 -2.109986 31 1 0 -2.089844 0.028096 -0.211854 32 1 0 0.948987 -0.036962 -0.582700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483776 0.000000 3 C 2.497544 1.482547 0.000000 4 C 3.825861 2.594246 1.361809 0.000000 5 C 4.812574 3.382469 2.612666 1.468940 0.000000 6 C 6.049885 4.644378 3.739906 2.443807 1.411189 7 C 7.172885 5.712535 4.995139 3.747026 2.444818 8 C 7.294984 5.815642 5.379778 4.287368 2.822698 9 C 6.325110 4.883726 4.673878 3.814090 2.431495 10 C 5.011666 3.572930 3.303658 2.558129 1.410182 11 H 4.392104 3.066589 3.126418 2.810058 2.160916 12 H 6.748543 5.380742 5.394336 4.698579 3.411325 13 H 8.305708 6.829679 6.456905 5.373884 3.909454 14 H 8.114695 6.673650 5.879857 4.596613 3.425029 15 H 6.284800 4.990874 3.888182 2.610619 2.159673 16 H 4.519822 3.483903 2.054399 1.091737 2.133864 17 H 2.568219 2.163072 1.088500 2.066369 3.498803 18 O 2.373326 1.242813 2.414291 3.090005 3.343177 19 C 1.351626 2.458916 3.751073 5.016497 5.817350 20 C 2.525173 3.859718 5.022641 6.344195 7.237998 21 C 3.752290 4.908520 6.212252 7.481016 8.221989 22 C 4.957242 6.218273 7.451691 8.756531 9.565939 23 C 5.245195 6.654303 7.705683 9.057091 10.031658 24 C 4.454773 5.930489 6.791657 8.153207 9.253297 25 C 3.063764 4.543092 5.406631 6.768190 7.859375 26 H 2.791351 4.240511 4.833971 6.180608 7.391984 27 H 5.125796 6.607557 7.295514 8.644159 9.838347 28 H 6.315887 7.735290 8.761325 10.116881 11.110740 29 H 5.887089 7.059401 8.360898 9.634055 10.353164 30 H 4.001009 4.892595 6.308947 7.483459 8.043707 31 H 2.071425 2.586507 4.047664 5.156803 5.697716 32 H 1.087342 2.214523 2.644323 3.996151 5.207329 6 7 8 9 10 6 C 0.000000 7 C 1.395308 0.000000 8 C 2.417860 1.398448 0.000000 9 C 2.782108 2.417186 1.400263 0.000000 10 C 2.423235 2.805161 2.432302 1.395665 0.000000 11 H 3.405412 3.884718 3.407831 2.149844 1.079680 12 H 3.868837 3.403154 2.158753 1.086846 2.146619 13 H 3.404544 2.160518 1.086794 2.162606 3.415480 14 H 2.152815 1.086792 2.161506 3.406172 3.891905 15 H 1.088514 2.154843 3.403924 3.870531 3.407806 16 H 2.568227 3.944042 4.748290 4.521119 3.402946 17 H 4.458825 5.796173 6.316860 5.686257 4.320695 18 O 4.591463 5.418531 5.288645 4.271641 3.148754 19 C 7.080660 8.089658 8.055070 6.993671 5.789006 20 C 8.493760 9.536291 9.513930 8.435658 7.228162 21 C 9.486041 10.422376 10.270238 9.142457 8.048126 22 C 10.828085 11.795175 11.660145 10.525581 9.418690 23 C 11.277084 12.349857 12.331285 11.228601 10.028219 24 C 10.467782 11.624035 11.721076 10.672541 9.393790 25 C 9.075621 10.231319 10.342580 9.314711 8.022528 26 H 8.559550 9.787081 10.010522 9.050401 7.703281 27 H 11.015653 12.229993 12.407740 11.395735 10.076715 28 H 12.352982 13.433867 13.416592 12.307623 11.109221 29 H 11.615237 12.514241 12.300978 11.145673 10.114067 30 H 9.298387 10.119370 9.856399 8.711367 7.730051 31 H 6.957976 7.821140 7.640908 6.539943 5.467812 32 H 6.372516 7.603472 7.867433 6.972178 5.603102 11 12 13 14 15 11 H 0.000000 12 H 2.465854 0.000000 13 H 4.302950 2.490523 0.000000 14 H 4.971433 4.306899 2.494818 0.000000 15 H 4.304095 4.957180 4.303741 2.476867 0.000000 16 H 3.779185 5.478255 5.808888 4.610733 2.315552 17 H 4.146736 6.431627 7.402433 6.598423 4.382073 18 O 2.591389 4.623540 6.214951 6.413300 5.142297 19 C 5.055148 7.256865 9.000330 9.056995 7.407265 20 C 6.458330 8.660468 10.457095 10.494801 8.762675 21 C 7.229873 9.237935 11.144057 11.395162 9.837198 22 C 8.585449 10.607541 12.537507 12.762691 11.138225 23 C 9.218211 11.396634 13.266115 13.298299 11.483171 24 C 8.636429 10.945069 12.707038 12.547955 10.588623 25 C 7.294124 9.627131 11.337625 11.156987 9.213068 26 H 7.046897 9.458592 11.042966 10.680138 8.608021 27 H 9.351075 11.720469 13.421126 13.127461 11.055906 28 H 10.289859 12.460689 14.349171 14.379364 12.541950 29 H 9.263270 11.150246 13.130019 13.486882 11.974997 30 H 6.907456 8.719779 10.665824 11.098750 9.741377 31 H 4.710657 6.694634 8.515879 8.804951 7.408918 32 H 5.053238 7.477913 8.916150 8.498138 6.456705 16 17 18 19 20 16 H 0.000000 17 H 2.245534 0.000000 18 O 4.129837 3.306816 0.000000 19 C 5.798266 3.916618 2.801317 0.000000 20 C 7.034506 4.972881 4.258906 1.461814 0.000000 21 C 8.254354 6.284780 5.016213 2.465721 1.409521 22 C 9.472346 7.407053 6.400077 3.759453 2.441970 23 C 9.645669 7.463371 7.071363 4.283019 2.822203 24 C 8.634733 6.405164 6.563873 3.795930 2.436219 25 C 7.280770 5.069053 5.228202 2.528323 1.410795 26 H 6.566899 4.323021 5.139260 2.771545 2.169186 27 H 9.011512 6.766378 7.364922 4.674101 3.417082 28 H 10.678736 8.476782 8.156131 5.369506 3.908757 29 H 10.398876 8.388612 7.099896 4.618343 3.422344 30 H 8.351971 6.561433 4.726386 2.649958 2.156779 31 H 6.066852 4.470320 2.405086 1.090969 2.182747 32 H 4.455733 2.252137 3.321868 2.133840 2.824918 21 22 23 24 25 21 C 0.000000 22 C 1.396094 0.000000 23 C 2.420784 1.398767 0.000000 24 C 2.789457 2.420026 1.401460 0.000000 25 C 2.421913 2.798994 2.426820 1.394338 0.000000 26 H 3.412164 3.885636 3.406488 2.147890 1.086709 27 H 3.876297 3.406134 2.160766 1.086845 2.149263 28 H 3.406760 2.160674 1.086557 2.162138 3.410311 29 H 2.153043 1.086696 2.160473 3.407837 3.885676 30 H 1.088011 2.158054 3.407647 3.877458 3.405936 31 H 2.636019 4.030744 4.847002 4.618889 3.475372 32 H 4.206367 5.220078 5.216495 4.185820 2.827810 26 27 28 29 30 26 H 0.000000 27 H 2.463747 0.000000 28 H 4.300461 2.490943 0.000000 29 H 4.972330 4.308420 2.493139 0.000000 30 H 4.310386 4.964292 4.307219 2.481251 0.000000 31 H 3.844382 5.579677 5.912510 4.695132 2.351624 32 H 2.190970 4.651297 6.233040 6.238698 4.683524 31 32 31 H 0.000000 32 H 3.062067 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186733 0.607520 0.045028 2 6 0 -0.256522 0.280659 -0.063438 3 6 0 -1.168973 1.432529 0.132965 4 6 0 -2.528032 1.518939 0.128964 5 6 0 -3.625161 0.542802 0.093572 6 6 0 -4.826706 0.981140 -0.502753 7 6 0 -5.945017 0.149450 -0.570265 8 6 0 -5.898835 -1.127232 -0.001400 9 6 0 -4.727614 -1.555580 0.635385 10 6 0 -3.598581 -0.736670 0.685903 11 1 0 -2.704962 -1.078678 1.186088 12 1 0 -4.690077 -2.538760 1.097101 13 1 0 -6.768740 -1.777290 -0.043963 14 1 0 -6.852857 0.503468 -1.051527 15 1 0 -4.867850 1.980146 -0.933050 16 1 0 -2.894648 2.547241 0.137771 17 1 0 -0.655608 2.389769 0.203520 18 8 0 -0.627907 -0.870374 -0.349409 19 6 0 2.117741 -0.353818 -0.144565 20 6 0 3.571108 -0.215963 -0.069581 21 6 0 4.364390 -1.357421 -0.303085 22 6 0 5.757627 -1.288948 -0.245801 23 6 0 6.387361 -0.074786 0.047107 24 6 0 5.611285 1.068374 0.281589 25 6 0 4.219701 1.001885 0.224554 26 1 0 3.634533 1.898835 0.408930 27 1 0 6.093461 2.015322 0.509686 28 1 0 7.471446 -0.017416 0.092639 29 1 0 6.349384 -2.181672 -0.429585 30 1 0 3.873080 -2.301074 -0.530903 31 1 0 1.729535 -1.345705 -0.380509 32 1 0 1.463522 1.631526 0.284011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7727011 0.1236502 0.1171689 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1063.4867470346 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.64D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002946 0.001447 0.002313 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.741935540 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10921699D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1419051496 words. Actual scratch disk usage= 1404770280 words. GetIJB would need an additional 58455234 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1176320610D+00 E2= -0.3118834612D+00 alpha-beta T2 = 0.6139947344D+00 E2= -0.1697038010D+01 beta-beta T2 = 0.1176320610D+00 E2= -0.3118834612D+00 ANorm= 0.1359874574D+01 E2 = -0.2320804933D+01 EUMP2 = -0.72906274047240D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.49D-03 Max=8.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.56D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-04 Max=9.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.17D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.47D-05 Max=2.05D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-05 Max=4.09D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.86D-06 Max=2.31D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.86D-06 Max=6.28D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.35D-07 Max=2.68D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.42D-07 Max=7.25D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.38D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.74D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.35D-09 Max=2.04D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.03D-09 Max=5.08D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.17D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.36D-10 Max=7.35D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.10D-11 Max=1.97D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.91D-11 Max=9.29D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202163 -0.000385940 -0.002353803 2 6 -0.006910500 0.000565184 0.004673557 3 6 0.000605513 0.000264067 0.003963916 4 6 -0.000958725 0.000194818 -0.003698993 5 6 -0.002213643 -0.000027671 0.001854361 6 6 -0.002652747 -0.001244866 -0.000206170 7 6 -0.000910966 -0.001002218 -0.002379733 8 6 0.001397777 -0.000176838 -0.002975428 9 6 0.001036287 0.001729754 -0.000360062 10 6 0.003967205 0.004625771 0.001190438 11 1 -0.002167863 -0.000360849 -0.004106235 12 1 -0.000285337 -0.000279746 0.000260062 13 1 -0.000186465 -0.000227459 0.000266418 14 1 0.000015282 0.000169856 0.000425389 15 1 0.000154884 0.000332315 0.000377616 16 1 0.000803788 -0.001440909 0.000049708 17 1 0.000446861 0.000441695 -0.000431932 18 8 0.007007832 -0.002998482 0.002358106 19 6 0.001365576 -0.000046192 0.000560531 20 6 -0.000480100 0.000109511 -0.002438577 21 6 0.003017369 -0.000053431 -0.000882076 22 6 0.002670976 -0.000076214 0.000880248 23 6 0.000389794 -0.000063482 0.003106264 24 6 -0.002159703 0.000024152 0.001722516 25 6 -0.003208309 0.000081274 -0.000111816 26 1 0.000510126 -0.000022267 -0.000031511 27 1 0.000207946 0.000003862 -0.000453005 28 1 -0.000068914 0.000010166 -0.000474762 29 1 -0.000345959 0.000008752 -0.000340248 30 1 -0.000545838 0.000019523 -0.000020423 31 1 -0.000501314 -0.000007723 -0.000256919 32 1 0.000201325 -0.000166413 -0.000167437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007832 RMS 0.001853003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018524945 RMS 0.003146225 Search for a local minimum. Step number 4 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.25D-03 DEPred=-1.71D-03 R=-7.29D-01 Trust test=-7.29D-01 RLast= 1.93D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02543 0.02571 0.02591 0.02664 0.02690 Eigenvalues --- 0.02715 0.02731 0.02744 0.02753 0.02753 Eigenvalues --- 0.02756 0.02772 0.02774 0.02776 0.02789 Eigenvalues --- 0.02799 0.02801 0.02808 0.02836 0.02839 Eigenvalues --- 0.02859 0.02864 0.02865 0.02870 0.02872 Eigenvalues --- 0.02878 0.02881 0.02889 0.03484 0.15685 Eigenvalues --- 0.15830 0.15980 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16013 0.21824 0.21981 Eigenvalues --- 0.21994 0.22000 0.22000 0.22002 0.22113 Eigenvalues --- 0.23146 0.23469 0.24296 0.24809 0.24991 Eigenvalues --- 0.25007 0.32408 0.33038 0.33070 0.33159 Eigenvalues --- 0.33178 0.33213 0.33221 0.33231 0.33246 Eigenvalues --- 0.33262 0.33320 0.33543 0.33613 0.33836 Eigenvalues --- 0.43125 0.46794 0.50038 0.50191 0.50417 Eigenvalues --- 0.50864 0.52459 0.53502 0.54760 0.55229 Eigenvalues --- 0.55409 0.55489 0.56384 0.56527 0.56595 Eigenvalues --- 0.57074 0.57193 0.58245 0.62911 1.01550 RFO step: Lambda=-7.10799214D-04 EMin= 2.54348451D-02 Quartic linear search produced a step of -0.69053. Iteration 1 RMS(Cart)= 0.11202437 RMS(Int)= 0.00280818 Iteration 2 RMS(Cart)= 0.00529023 RMS(Int)= 0.00003053 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00003013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80393 0.00127 -0.01453 0.01151 -0.00301 2.80092 R2 2.55420 -0.00139 -0.00039 -0.00018 -0.00058 2.55363 R3 2.05478 0.00026 0.00057 0.00036 0.00092 2.05570 R4 2.80161 -0.00341 -0.01328 0.00685 -0.00643 2.79518 R5 2.34858 -0.00502 0.00213 -0.00583 -0.00370 2.34488 R6 2.57345 -0.00957 0.00025 -0.00622 -0.00597 2.56747 R7 2.05697 0.00067 -0.00290 0.00511 0.00221 2.05918 R8 2.77589 -0.00448 -0.01567 0.00926 -0.00641 2.76948 R9 2.06308 0.00055 -0.00106 0.00274 0.00168 2.06477 R10 2.66676 -0.00303 -0.00130 -0.00337 -0.00466 2.66210 R11 2.66486 -0.00534 -0.00219 -0.00396 -0.00614 2.65871 R12 2.63675 -0.00226 -0.00008 -0.00407 -0.00415 2.63260 R13 2.05699 0.00028 -0.00184 0.00349 0.00165 2.05864 R14 2.64268 -0.00149 0.00027 -0.00432 -0.00405 2.63863 R15 2.05374 0.00042 -0.00355 0.00567 0.00212 2.05586 R16 2.64611 -0.00240 0.00030 -0.00499 -0.00470 2.64142 R17 2.05374 0.00035 -0.00302 0.00497 0.00196 2.05570 R18 2.63742 -0.00252 -0.00036 -0.00396 -0.00431 2.63311 R19 2.05384 0.00042 -0.00384 0.00601 0.00217 2.05601 R20 2.04030 0.00426 0.00215 0.00255 0.00470 2.04500 R21 2.76243 -0.00095 -0.01161 0.00709 -0.00452 2.75791 R22 2.06163 0.00028 -0.00027 0.00132 0.00105 2.06268 R23 2.66361 -0.00293 -0.00054 -0.00418 -0.00472 2.65888 R24 2.66602 -0.00298 -0.00138 -0.00340 -0.00478 2.66123 R25 2.63824 -0.00222 -0.00034 -0.00381 -0.00415 2.63409 R26 2.05604 0.00041 -0.00208 0.00390 0.00183 2.05787 R27 2.64329 -0.00275 0.00005 -0.00487 -0.00481 2.63847 R28 2.05356 0.00045 -0.00355 0.00571 0.00216 2.05571 R29 2.64838 -0.00267 -0.00047 -0.00433 -0.00480 2.64358 R30 2.05330 0.00048 -0.00302 0.00512 0.00209 2.05539 R31 2.63492 -0.00228 0.00022 -0.00438 -0.00416 2.63076 R32 2.05384 0.00044 -0.00355 0.00571 0.00215 2.05599 R33 2.05358 0.00047 -0.00063 0.00209 0.00146 2.05505 A1 2.09793 -0.00044 0.00239 -0.00163 0.00076 2.09869 A2 2.06137 0.00028 0.00348 -0.00258 0.00091 2.06228 A3 2.12387 0.00016 -0.00587 0.00421 -0.00167 2.12221 A4 2.00184 0.00325 0.01048 -0.00620 0.00411 2.00594 A5 2.10774 0.00487 0.00214 0.00406 0.00603 2.11377 A6 2.17262 -0.00805 -0.01196 0.00298 -0.00914 2.16347 A7 2.29579 -0.01682 -0.02959 0.00831 -0.02137 2.27442 A8 1.98404 0.00857 0.02025 -0.00689 0.01327 1.99731 A9 1.99881 0.00828 0.01051 0.00001 0.01043 2.00924 A10 2.35080 -0.01852 -0.03086 0.00907 -0.02181 2.32899 A11 1.97673 0.00940 0.01455 -0.00485 0.00969 1.98642 A12 1.95551 0.00913 0.01637 -0.00410 0.01226 1.96776 A13 2.02606 0.00715 0.01431 -0.00506 0.00919 2.03525 A14 2.18796 -0.00947 -0.01489 0.00622 -0.00873 2.17923 A15 2.06618 0.00240 0.00163 -0.00032 0.00126 2.06744 A16 2.11497 -0.00177 -0.00139 0.00011 -0.00128 2.11369 A17 2.07636 0.00133 0.00021 0.00323 0.00344 2.07980 A18 2.09166 0.00044 0.00122 -0.00330 -0.00208 2.08957 A19 2.09210 -0.00011 0.00077 -0.00040 0.00036 2.09246 A20 2.09067 0.00023 -0.00198 0.00257 0.00059 2.09126 A21 2.10030 -0.00012 0.00124 -0.00216 -0.00092 2.09938 A22 2.08504 0.00057 -0.00024 0.00111 0.00085 2.08590 A23 2.09867 -0.00012 -0.00007 -0.00001 -0.00008 2.09859 A24 2.09941 -0.00045 0.00033 -0.00107 -0.00073 2.09868 A25 2.11018 -0.00095 -0.00086 -0.00069 -0.00156 2.10862 A26 2.09302 0.00026 0.00240 -0.00261 -0.00020 2.09282 A27 2.07999 0.00069 -0.00155 0.00330 0.00176 2.08174 A28 2.09661 -0.00011 0.00047 0.00058 0.00104 2.09765 A29 2.09163 -0.00073 -0.00233 0.00273 0.00040 2.09202 A30 2.09492 0.00084 0.00185 -0.00326 -0.00142 2.09350 A31 2.22756 -0.00033 -0.00166 0.00195 0.00029 2.22785 A32 2.01738 0.00067 -0.00204 0.00330 0.00126 2.01864 A33 2.03825 -0.00034 0.00370 -0.00525 -0.00155 2.03670 A34 2.06540 0.00007 0.00177 -0.00157 0.00019 2.06559 A35 2.15218 -0.00024 0.00003 0.00066 0.00069 2.15287 A36 2.06560 0.00017 -0.00180 0.00091 -0.00088 2.06472 A37 2.11196 -0.00008 0.00125 -0.00071 0.00055 2.11251 A38 2.07478 0.00041 -0.00083 0.00301 0.00218 2.07696 A39 2.09644 -0.00033 -0.00042 -0.00230 -0.00273 2.09372 A40 2.09491 -0.00003 0.00034 -0.00039 -0.00005 2.09486 A41 2.09002 0.00021 -0.00177 0.00253 0.00076 2.09078 A42 2.09826 -0.00019 0.00143 -0.00214 -0.00071 2.09754 A43 2.08721 0.00002 -0.00145 0.00133 -0.00012 2.08710 A44 2.09878 -0.00001 0.00067 -0.00065 0.00002 2.09880 A45 2.09719 -0.00001 0.00078 -0.00068 0.00010 2.09729 A46 2.10241 -0.00007 0.00041 -0.00059 -0.00017 2.10224 A47 2.09455 -0.00020 0.00148 -0.00227 -0.00078 2.09377 A48 2.08622 0.00027 -0.00190 0.00285 0.00096 2.08717 A49 2.10426 -0.00002 0.00123 -0.00055 0.00068 2.10494 A50 2.09476 0.00022 -0.00089 0.00286 0.00197 2.09673 A51 2.08417 -0.00021 -0.00034 -0.00231 -0.00265 2.08152 D1 -3.11562 -0.00063 -0.01383 -0.00890 -0.02275 -3.13837 D2 -0.01993 0.00080 0.01194 0.01048 0.02244 0.00251 D3 0.03138 -0.00061 -0.01370 -0.00871 -0.02243 0.00896 D4 3.12707 0.00082 0.01208 0.01067 0.02277 -3.13335 D5 -3.13475 -0.00003 -0.00042 -0.00061 -0.00103 -3.13578 D6 0.00655 -0.00001 0.00064 -0.00037 0.00027 0.00682 D7 0.00124 -0.00005 -0.00053 -0.00083 -0.00136 -0.00012 D8 -3.14065 -0.00003 0.00054 -0.00059 -0.00006 -3.14071 D9 -3.12114 0.00055 0.01496 0.00664 0.02157 -3.09957 D10 0.13033 -0.00069 -0.00175 -0.01037 -0.01213 0.11820 D11 0.06831 -0.00135 -0.01199 -0.01358 -0.02555 0.04276 D12 -2.96340 -0.00259 -0.02870 -0.03059 -0.05926 -3.02266 D13 0.14958 -0.00323 -0.03772 -0.03273 -0.07046 0.07912 D14 -2.97106 -0.00389 -0.04322 -0.04089 -0.08413 -3.05519 D15 -3.10262 -0.00198 -0.02052 -0.01595 -0.03645 -3.13907 D16 0.05992 -0.00264 -0.02602 -0.02411 -0.05011 0.00980 D17 -2.64521 -0.00189 -0.03214 -0.02134 -0.05347 -2.69868 D18 0.58103 -0.00318 -0.04975 -0.03318 -0.08294 0.49809 D19 0.47563 -0.00123 -0.02669 -0.01326 -0.03994 0.43569 D20 -2.58132 -0.00252 -0.04430 -0.02510 -0.06941 -2.65073 D21 -3.12004 0.00016 -0.00565 -0.00334 -0.00893 -3.12897 D22 0.04283 -0.00013 -0.00800 -0.00546 -0.01341 0.02942 D23 -0.05690 0.00073 0.01004 0.00799 0.01802 -0.03888 D24 3.10597 0.00043 0.00769 0.00588 0.01355 3.11952 D25 3.09239 0.00088 0.01002 0.00591 0.01597 3.10837 D26 -0.04045 0.00008 0.01136 0.00008 0.01148 -0.02897 D27 0.03722 -0.00063 -0.00833 -0.00599 -0.01433 0.02289 D28 -3.09563 -0.00143 -0.00699 -0.01181 -0.01882 -3.11444 D29 0.03683 -0.00026 -0.00581 -0.00337 -0.00917 0.02766 D30 -3.12123 -0.00029 -0.00364 -0.00270 -0.00633 -3.12756 D31 -3.12622 0.00005 -0.00345 -0.00116 -0.00460 -3.13082 D32 -0.00109 0.00002 -0.00129 -0.00049 -0.00177 -0.00286 D33 0.00357 -0.00041 -0.00027 -0.00329 -0.00357 0.00000 D34 3.13365 -0.00001 0.00294 -0.00010 0.00283 3.13648 D35 -3.12146 -0.00038 -0.00243 -0.00401 -0.00643 -3.12789 D36 0.00861 0.00002 0.00079 -0.00082 -0.00003 0.00858 D37 -0.02287 0.00046 0.00186 0.00526 0.00711 -0.01576 D38 3.12058 0.00054 0.00514 0.00374 0.00888 3.12946 D39 3.13025 0.00006 -0.00135 0.00206 0.00070 3.13095 D40 -0.00949 0.00014 0.00193 0.00054 0.00248 -0.00701 D41 0.00197 0.00010 0.00258 -0.00055 0.00204 0.00401 D42 3.13480 0.00089 0.00121 0.00532 0.00654 3.14134 D43 -3.14147 0.00002 -0.00067 0.00095 0.00027 -3.14119 D44 -0.00864 0.00082 -0.00204 0.00682 0.00478 -0.00386 D45 3.14080 0.00002 0.00064 0.00022 0.00086 -3.14153 D46 -0.00091 0.00002 0.00036 0.00022 0.00057 -0.00034 D47 -0.00050 0.00000 -0.00044 -0.00002 -0.00046 -0.00096 D48 3.14098 0.00000 -0.00073 -0.00002 -0.00075 3.14023 D49 3.14140 0.00000 -0.00024 0.00000 -0.00023 3.14117 D50 0.00014 0.00000 -0.00022 0.00003 -0.00019 -0.00005 D51 -0.00008 0.00000 0.00003 0.00001 0.00004 -0.00004 D52 -3.14134 0.00000 0.00004 0.00003 0.00008 -3.14126 D53 3.14159 0.00000 0.00020 -0.00002 0.00017 -3.14142 D54 -0.00015 0.00000 0.00003 0.00004 0.00007 -0.00008 D55 -0.00012 0.00000 -0.00008 -0.00003 -0.00011 -0.00023 D56 3.14132 0.00001 -0.00025 0.00003 -0.00022 3.14111 D57 0.00022 0.00000 0.00002 0.00002 0.00004 0.00026 D58 -3.14128 0.00000 0.00011 0.00000 0.00011 -3.14118 D59 3.14148 0.00000 0.00001 -0.00001 0.00000 3.14148 D60 -0.00002 0.00000 0.00010 -0.00003 0.00007 0.00004 D61 -0.00015 0.00000 -0.00003 -0.00002 -0.00005 -0.00020 D62 3.14156 0.00000 0.00000 0.00000 -0.00001 3.14155 D63 3.14134 0.00000 -0.00011 0.00000 -0.00011 3.14123 D64 -0.00013 0.00000 -0.00009 0.00001 -0.00008 -0.00021 D65 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00007 D66 -3.14151 0.00000 0.00005 0.00001 0.00006 -3.14145 D67 3.14143 0.00000 -0.00005 -0.00002 -0.00006 3.14137 D68 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D69 0.00019 0.00000 0.00008 0.00002 0.00011 0.00029 D70 -3.14126 -0.00001 0.00025 -0.00004 0.00021 -3.14105 D71 -3.14153 0.00000 0.00000 0.00001 0.00002 -3.14152 D72 0.00021 0.00000 0.00017 -0.00005 0.00012 0.00033 Item Value Threshold Converged? Maximum Force 0.018525 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.405409 0.001800 NO RMS Displacement 0.114229 0.001200 NO Predicted change in Energy=-3.607099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023662 0.000057 -0.075293 2 6 0 0.013351 -0.048487 1.406057 3 6 0 1.349372 -0.019845 2.040168 4 6 0 1.702396 -0.092992 3.350109 5 6 0 0.946149 -0.306409 4.587192 6 6 0 1.513267 0.207175 5.770031 7 6 0 0.881303 0.044428 7.000840 8 6 0 -0.318107 -0.666230 7.078597 9 6 0 -0.873698 -1.208629 5.916313 10 6 0 -0.255227 -1.032704 4.680167 11 1 0 -0.697528 -1.458978 3.789241 12 1 0 -1.802128 -1.773198 5.971156 13 1 0 -0.813986 -0.800847 8.037426 14 1 0 1.331447 0.460998 7.899393 15 1 0 2.454109 0.753469 5.713981 16 1 0 2.772428 0.039960 3.526724 17 1 0 2.173436 0.150178 1.347785 18 8 0 -1.052782 -0.107590 2.038187 19 6 0 -1.138281 -0.016591 -0.764989 20 6 0 -1.315861 0.017831 -2.213158 21 6 0 -2.625643 -0.008132 -2.726484 22 6 0 -2.859934 0.023011 -4.100201 23 6 0 -1.786303 0.080594 -4.990948 24 6 0 -0.478397 0.106927 -4.495300 25 6 0 -0.243020 0.076200 -3.123548 26 1 0 0.781442 0.098006 -2.759377 27 1 0 0.362828 0.151921 -5.183793 28 1 0 -1.964905 0.105000 -6.063570 29 1 0 -3.880966 0.002457 -4.474978 30 1 0 -3.463820 -0.052934 -2.032708 31 1 0 -2.046126 -0.060079 -0.160546 32 1 0 0.985908 0.043372 -0.580844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482180 0.000000 3 C 2.496613 1.479145 0.000000 4 C 3.815781 2.575693 1.358648 0.000000 5 C 4.762737 3.325095 2.594618 1.465548 0.000000 6 C 6.035696 4.621621 3.740358 2.445790 1.408722 7 C 7.128056 5.662471 4.983121 3.744451 2.439875 8 C 7.192974 5.715696 5.346407 4.279329 2.816897 9 C 6.177825 4.740801 4.623824 3.803460 2.427428 10 C 4.874297 3.429375 3.251188 2.546449 1.406931 11 H 4.193271 2.859091 3.052894 2.796139 2.160281 12 H 6.560296 5.206795 5.334685 4.687714 3.408790 13 H 8.195079 6.724998 6.423177 5.366953 3.904697 14 H 8.094342 6.645327 5.878950 4.597879 3.421702 15 H 6.323796 5.015840 3.913485 2.620965 2.160310 16 H 4.531206 3.481028 2.058765 1.092628 2.140060 17 H 2.582482 2.169984 1.089671 2.071307 3.494062 18 O 2.374262 1.240856 2.403758 3.051616 3.245409 19 C 1.351321 2.457786 3.749311 5.000931 5.751059 20 C 2.522916 3.856153 5.019529 6.330253 7.174021 21 C 3.748026 4.903449 6.206598 7.460839 8.144724 22 C 4.951316 6.211260 7.444744 8.737015 9.490288 23 C 5.238905 6.646584 7.699294 9.042919 9.967790 24 C 4.449713 5.923848 6.787425 8.145322 9.202817 25 C 3.060846 4.538567 5.404526 6.761768 7.811276 26 H 2.790723 4.238191 4.834466 6.181461 7.359535 27 H 5.121999 6.602153 7.293037 8.641870 9.799106 28 H 6.310695 7.728673 8.756174 10.104734 11.049083 29 H 5.882462 7.053713 8.354882 9.613274 10.272262 30 H 3.999602 4.890383 6.305254 7.460973 7.958339 31 H 2.072416 2.587629 4.046500 5.135874 5.617419 32 H 1.087831 2.214064 2.646848 3.998042 5.180012 6 7 8 9 10 6 C 0.000000 7 C 1.393111 0.000000 8 C 2.414355 1.396304 0.000000 9 C 2.779118 2.413789 1.397777 0.000000 10 C 2.419230 2.799543 2.427081 1.393382 0.000000 11 H 3.403998 3.881663 3.404742 2.148987 1.082168 12 H 3.867062 3.400708 2.157341 1.087993 2.146598 13 H 3.401955 2.159399 1.087829 2.160781 3.411328 14 H 2.152131 1.087914 2.159948 3.403369 3.887428 15 H 1.089387 2.152316 3.400427 3.868471 3.405832 16 H 2.577959 3.955485 4.760873 4.534682 3.412878 17 H 4.471614 5.799813 6.302104 5.657105 4.289801 18 O 4.539861 5.328389 5.124213 4.035371 2.910668 19 C 7.056008 8.024372 7.913062 6.791962 5.609099 20 C 8.471784 9.472381 9.370174 8.233348 7.053120 21 C 9.453449 10.340323 10.094426 8.899913 7.843921 22 C 10.797234 11.714539 11.484835 10.285554 9.219213 23 C 11.256191 12.284967 12.181431 11.021038 9.854648 24 C 10.457236 11.576438 11.600799 10.501839 9.248662 25 C 9.066280 10.186676 10.229399 9.152466 7.882118 26 H 8.561441 9.760875 9.928685 8.928291 7.596052 27 H 11.014210 12.196134 12.308503 11.251331 9.954047 28 H 12.334595 13.370991 13.267377 12.100990 10.938247 29 H 11.580149 12.424789 12.108930 10.885280 9.901223 30 H 9.258606 10.024698 9.658546 8.439864 7.504512 31 H 6.921881 7.737326 7.467172 6.294598 5.252220 32 H 6.374837 7.582406 7.801988 6.873041 5.511496 11 12 13 14 15 11 H 0.000000 12 H 2.465690 0.000000 13 H 4.300439 2.488245 0.000000 14 H 4.969546 4.304534 2.492827 0.000000 15 H 4.304923 4.956384 4.300552 2.474255 0.000000 16 H 3.788974 5.494483 5.823724 4.623195 2.322610 17 H 4.097869 6.393750 7.387858 6.612800 4.416606 18 O 2.240233 4.336359 6.043881 6.353076 5.152783 19 C 4.797474 6.992997 8.843231 9.022148 7.448175 20 C 6.212254 8.392093 10.295465 10.462711 8.808710 21 C 6.948184 8.913056 10.944052 11.348476 9.880556 22 C 8.313578 10.284821 12.336395 12.718087 11.184399 23 C 8.980392 11.117756 13.094307 13.267477 11.533835 24 C 8.434079 10.716054 12.570040 12.531133 10.641758 25 C 7.095774 9.410883 11.209932 11.141465 9.264725 26 H 6.891731 9.295076 10.950995 10.679122 8.661711 27 H 9.177946 11.525016 13.307641 13.122634 11.112912 28 H 10.056349 12.181492 14.176857 14.351202 12.595988 29 H 8.975934 10.797973 12.907824 13.435198 12.021318 30 H 6.597304 8.353584 10.439760 11.041075 9.781787 31 H 4.401869 6.371191 8.323080 8.754549 7.444733 32 H 4.918197 7.348590 8.844598 8.497542 6.502667 16 17 18 19 20 16 H 0.000000 17 H 2.262458 0.000000 18 O 4.107280 3.309318 0.000000 19 C 5.806516 3.931805 2.805955 0.000000 20 C 7.047045 4.987286 4.261323 1.459423 0.000000 21 C 8.260998 6.297293 5.018553 2.461663 1.407021 22 C 9.481232 7.418324 6.400207 3.753571 2.438261 23 C 9.660973 7.474216 7.069809 4.276460 2.818044 24 C 8.655935 6.416831 6.562194 3.790240 2.432582 25 C 7.302079 5.083065 5.228098 2.524461 1.408263 26 H 6.594123 4.336951 5.140357 2.770569 2.168747 27 H 9.038352 6.777892 7.363987 4.669856 3.414770 28 H 10.696742 8.488586 8.155712 5.364052 3.905705 29 H 10.406550 8.401320 7.101552 4.613752 3.419916 30 H 8.355040 6.576294 4.731625 2.648880 2.156687 31 H 6.068313 4.485975 2.413175 1.091524 2.180040 32 H 4.479261 2.267430 3.322405 2.132999 2.821922 21 22 23 24 25 21 C 0.000000 22 C 1.393901 0.000000 23 C 2.416642 1.396219 0.000000 24 C 2.784352 2.415546 1.398921 0.000000 25 C 2.416953 2.793728 2.422586 1.392138 0.000000 26 H 3.408897 3.881115 3.401989 2.144925 1.087483 27 H 3.872331 3.402497 2.158945 1.087983 2.148813 28 H 3.403751 2.159310 1.087664 2.160829 3.407263 29 H 2.152482 1.087836 2.158690 3.404233 3.881552 30 H 1.088978 2.155220 3.403392 3.873327 3.402963 31 H 2.631079 4.023688 4.839430 4.612565 3.471188 32 H 4.201158 5.213136 5.209180 4.179856 2.824303 26 27 28 29 30 26 H 0.000000 27 H 2.460882 0.000000 28 H 4.296529 2.488885 0.000000 29 H 4.968950 4.305177 2.491071 0.000000 30 H 4.309650 4.961305 4.303434 2.478258 0.000000 31 H 3.843703 5.575035 5.905891 4.688803 2.348382 32 H 2.188789 4.646198 6.226667 6.233171 4.681588 31 32 31 H 0.000000 32 H 3.062774 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161345 0.651223 0.024784 2 6 0 -0.285794 0.342093 -0.059395 3 6 0 -1.182934 1.505449 0.112685 4 6 0 -2.539673 1.573201 0.137069 5 6 0 -3.600082 0.562558 0.092753 6 6 0 -4.850044 0.980828 -0.404381 7 6 0 -5.927924 0.101000 -0.473909 8 6 0 -5.786467 -1.210274 -0.015414 9 6 0 -4.560334 -1.627415 0.510296 10 6 0 -3.473809 -0.756781 0.564826 11 1 0 -2.530999 -1.094439 0.974930 12 1 0 -4.446287 -2.644359 0.879816 13 1 0 -6.625781 -1.900707 -0.062602 14 1 0 -6.880274 0.442699 -0.873693 15 1 0 -4.966356 2.006164 -0.753556 16 1 0 -2.929499 2.592200 0.196335 17 1 0 -0.670793 2.465858 0.164720 18 8 0 -0.683350 -0.815951 -0.260903 19 6 0 2.076982 -0.331868 -0.120855 20 6 0 3.530297 -0.212312 -0.061718 21 6 0 4.304095 -1.373541 -0.241971 22 6 0 5.696374 -1.323585 -0.196994 23 6 0 6.344919 -0.108159 0.030070 24 6 0 5.588798 1.054799 0.211150 25 6 0 4.198231 1.006353 0.166146 26 1 0 3.629533 1.922221 0.308936 27 1 0 6.087731 2.005257 0.388359 28 1 0 7.431133 -0.064975 0.065932 29 1 0 6.274774 -2.233835 -0.339423 30 1 0 3.799374 -2.322068 -0.419245 31 1 0 1.674138 -1.329495 -0.304923 32 1 0 1.456218 1.681676 0.210772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7538855 0.1265349 0.1190954 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1069.2474982960 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003902 0.000468 0.000968 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001134 -0.000889 -0.001367 Ang= -0.23 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744310691 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.11109012D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1425764448 words. Actual scratch disk usage= 1411450976 words. GetIJB would need an additional 58461542 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175319637D+00 E2= -0.3120878405D+00 alpha-beta T2 = 0.6124649771D+00 E2= -0.1696214278D+01 beta-beta T2 = 0.1175319637D+00 E2= -0.3120878405D+00 ANorm= 0.1359238355D+01 E2 = -0.2320389959D+01 EUMP2 = -0.72906470065003D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.49D-03 Max=8.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.53D-04 Max=1.60D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-04 Max=9.93D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.27D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.48D-05 Max=2.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-05 Max=4.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.80D-06 Max=2.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-06 Max=6.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.27D-07 Max=2.60D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-07 Max=6.89D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.34D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=4.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.54D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.23D-09 Max=8.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.73D-10 Max=3.46D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.94D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.84D-11 Max=2.20D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.74D-11 Max=1.20D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.40D-11 Max=4.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096930 0.000869142 -0.002840048 2 6 -0.002777787 -0.001852076 0.002830622 3 6 0.001426450 0.000676164 0.000641210 4 6 0.000708838 -0.000354316 -0.001419455 5 6 -0.001802804 0.000217175 0.000896809 6 6 0.000276983 0.000106029 -0.000335935 7 6 0.000204923 0.000190670 0.000061925 8 6 -0.000208605 -0.000094126 0.000043516 9 6 -0.000213883 0.000298797 0.000255504 10 6 0.000909492 -0.000835504 -0.000273026 11 1 -0.000238152 0.000627840 -0.000249921 12 1 0.000413916 0.000034986 0.000061469 13 1 0.000158818 -0.000038439 -0.000191298 14 1 -0.000230961 -0.000083707 -0.000241051 15 1 -0.000117533 -0.000174185 0.000120637 16 1 -0.000262585 0.000435731 0.000346344 17 1 -0.000303569 -0.000601258 -0.000063888 18 8 0.001763111 0.000527772 -0.000864700 19 6 0.000742296 0.000100468 0.002037473 20 6 -0.000402660 0.000029301 -0.001762942 21 6 0.000329411 -0.000015523 0.000513532 22 6 -0.000137653 0.000009354 -0.000170582 23 6 -0.000066808 -0.000006882 -0.000035954 24 6 0.000130677 0.000003611 -0.000123381 25 6 -0.000246384 -0.000020187 0.000483309 26 1 -0.000042829 -0.000009635 0.000045125 27 1 -0.000316750 -0.000011461 0.000139507 28 1 0.000047278 -0.000003359 0.000254345 29 1 0.000337582 0.000001456 0.000041594 30 1 0.000121688 0.000011965 -0.000183629 31 1 -0.000109957 -0.000045564 -0.000245765 32 1 0.000004389 0.000005762 0.000228654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840048 RMS 0.000756187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980495 RMS 0.000370412 Search for a local minimum. Step number 5 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 DE= -7.10D-04 DEPred=-3.61D-05 R= 1.97D+01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 7.1352D-01 2.2996D-01 Trust test= 1.97D+01 RLast= 7.67D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02019 0.02544 0.02601 0.02613 0.02664 Eigenvalues --- 0.02688 0.02731 0.02740 0.02751 0.02753 Eigenvalues --- 0.02753 0.02769 0.02774 0.02776 0.02785 Eigenvalues --- 0.02799 0.02799 0.02808 0.02836 0.02839 Eigenvalues --- 0.02859 0.02865 0.02865 0.02870 0.02872 Eigenvalues --- 0.02875 0.02881 0.02889 0.02915 0.15556 Eigenvalues --- 0.15828 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16045 0.21715 0.21950 Eigenvalues --- 0.21997 0.22000 0.22000 0.22023 0.22120 Eigenvalues --- 0.23063 0.23467 0.24148 0.24941 0.25015 Eigenvalues --- 0.25113 0.33035 0.33063 0.33156 0.33177 Eigenvalues --- 0.33213 0.33221 0.33231 0.33245 0.33261 Eigenvalues --- 0.33320 0.33530 0.33548 0.33618 0.34169 Eigenvalues --- 0.41698 0.48862 0.50056 0.50183 0.50462 Eigenvalues --- 0.51140 0.52744 0.53545 0.54712 0.55363 Eigenvalues --- 0.55484 0.55567 0.56392 0.56571 0.56603 Eigenvalues --- 0.57071 0.57188 0.58164 0.71436 1.00347 RFO step: Lambda=-1.43065413D-04 EMin= 2.01856183D-02 Quartic linear search produced a step of -0.00887. Iteration 1 RMS(Cart)= 0.02212700 RMS(Int)= 0.00008498 Iteration 2 RMS(Cart)= 0.00031874 RMS(Int)= 0.00001994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80092 0.00165 -0.00016 0.00528 0.00512 2.80604 R2 2.55363 -0.00084 0.00000 -0.00150 -0.00150 2.55213 R3 2.05570 -0.00010 0.00000 -0.00037 -0.00037 2.05533 R4 2.79518 0.00051 -0.00011 0.00272 0.00260 2.79778 R5 2.34488 -0.00198 0.00006 -0.00238 -0.00232 2.34256 R6 2.56747 -0.00101 0.00006 -0.00221 -0.00215 2.56532 R7 2.05918 -0.00028 -0.00006 -0.00040 -0.00046 2.05872 R8 2.76948 0.00053 -0.00014 0.00301 0.00287 2.77235 R9 2.06477 -0.00015 -0.00003 -0.00026 -0.00029 2.06448 R10 2.66210 -0.00025 0.00002 -0.00040 -0.00038 2.66172 R11 2.65871 -0.00067 0.00003 -0.00112 -0.00109 2.65762 R12 2.63260 -0.00019 0.00004 -0.00042 -0.00038 2.63221 R13 2.05864 -0.00020 -0.00004 -0.00031 -0.00034 2.05830 R14 2.63863 -0.00005 0.00004 -0.00017 -0.00013 2.63850 R15 2.05586 -0.00033 -0.00006 -0.00045 -0.00051 2.05534 R16 2.64142 -0.00021 0.00005 -0.00049 -0.00044 2.64098 R17 2.05570 -0.00024 -0.00006 -0.00026 -0.00031 2.05539 R18 2.63311 0.00009 0.00003 0.00011 0.00014 2.63325 R19 2.05601 -0.00037 -0.00007 -0.00053 -0.00060 2.05541 R20 2.04500 0.00006 -0.00001 0.00011 0.00010 2.04510 R21 2.75791 0.00082 -0.00011 0.00311 0.00300 2.76091 R22 2.06268 -0.00004 -0.00001 -0.00007 -0.00008 2.06260 R23 2.65888 -0.00055 0.00003 -0.00106 -0.00102 2.65786 R24 2.66123 -0.00061 0.00002 -0.00106 -0.00103 2.66020 R25 2.63409 -0.00003 0.00003 -0.00009 -0.00006 2.63403 R26 2.05787 -0.00021 -0.00004 -0.00031 -0.00036 2.05752 R27 2.63847 -0.00026 0.00004 -0.00054 -0.00050 2.63797 R28 2.05571 -0.00033 -0.00006 -0.00046 -0.00053 2.05519 R29 2.64358 -0.00019 0.00004 -0.00036 -0.00032 2.64326 R30 2.05539 -0.00026 -0.00006 -0.00031 -0.00037 2.05501 R31 2.63076 -0.00008 0.00004 -0.00026 -0.00022 2.63054 R32 2.05599 -0.00033 -0.00006 -0.00047 -0.00053 2.05546 R33 2.05505 -0.00003 -0.00002 0.00004 0.00002 2.05507 A1 2.09869 -0.00059 0.00002 -0.00302 -0.00300 2.09569 A2 2.06228 0.00009 0.00004 -0.00040 -0.00036 2.06191 A3 2.12221 0.00051 -0.00006 0.00342 0.00336 2.12557 A4 2.00594 -0.00002 0.00010 -0.00122 -0.00126 2.00468 A5 2.11377 0.00018 -0.00003 0.00086 0.00069 2.11446 A6 2.16347 -0.00017 -0.00007 0.00034 0.00013 2.16360 A7 2.27442 -0.00145 -0.00019 -0.00399 -0.00418 2.27024 A8 1.99731 0.00049 0.00014 -0.00009 0.00005 1.99736 A9 2.00924 0.00096 0.00004 0.00408 0.00412 2.01336 A10 2.32899 -0.00114 -0.00020 -0.00258 -0.00280 2.32619 A11 1.98642 0.00091 0.00010 0.00353 0.00362 1.99003 A12 1.96776 0.00023 0.00010 -0.00099 -0.00090 1.96686 A13 2.03525 -0.00019 0.00010 -0.00216 -0.00206 2.03319 A14 2.17923 -0.00027 -0.00011 0.00023 0.00011 2.17934 A15 2.06744 0.00045 0.00001 0.00167 0.00168 2.06912 A16 2.11369 -0.00018 -0.00001 -0.00076 -0.00077 2.11293 A17 2.07980 0.00019 -0.00003 0.00114 0.00111 2.08090 A18 2.08957 -0.00001 0.00003 -0.00035 -0.00032 2.08925 A19 2.09246 -0.00006 0.00001 -0.00025 -0.00024 2.09222 A20 2.09126 0.00010 -0.00003 0.00082 0.00079 2.09205 A21 2.09938 -0.00005 0.00002 -0.00059 -0.00056 2.09881 A22 2.08590 0.00001 -0.00001 0.00029 0.00027 2.08617 A23 2.09859 -0.00001 0.00000 -0.00016 -0.00016 2.09843 A24 2.09868 0.00001 0.00001 -0.00013 -0.00012 2.09857 A25 2.10862 0.00006 0.00000 0.00041 0.00041 2.10903 A26 2.09282 -0.00009 0.00003 -0.00083 -0.00080 2.09202 A27 2.08174 0.00002 -0.00004 0.00043 0.00039 2.08213 A28 2.09765 -0.00029 0.00000 -0.00138 -0.00139 2.09626 A29 2.09202 -0.00005 -0.00003 -0.00033 -0.00038 2.09164 A30 2.09350 0.00034 0.00004 0.00175 0.00176 2.09527 A31 2.22785 -0.00020 -0.00002 -0.00069 -0.00071 2.22714 A32 2.01864 0.00037 -0.00004 0.00248 0.00244 2.02108 A33 2.03670 -0.00017 0.00006 -0.00179 -0.00173 2.03497 A34 2.06559 0.00007 0.00002 0.00011 0.00013 2.06573 A35 2.15287 -0.00036 -0.00001 -0.00140 -0.00141 2.15146 A36 2.06472 0.00029 -0.00002 0.00129 0.00127 2.06599 A37 2.11251 -0.00012 0.00001 -0.00074 -0.00073 2.11178 A38 2.07696 0.00012 -0.00003 0.00085 0.00082 2.07778 A39 2.09372 -0.00001 0.00002 -0.00012 -0.00010 2.09362 A40 2.09486 -0.00004 0.00000 -0.00011 -0.00011 2.09476 A41 2.09078 0.00010 -0.00003 0.00079 0.00076 2.09154 A42 2.09754 -0.00006 0.00002 -0.00068 -0.00065 2.09689 A43 2.08710 0.00000 -0.00002 0.00037 0.00036 2.08745 A44 2.09880 0.00000 0.00001 -0.00015 -0.00014 2.09866 A45 2.09729 -0.00001 0.00001 -0.00023 -0.00022 2.09708 A46 2.10224 -0.00004 0.00001 -0.00017 -0.00017 2.10207 A47 2.09377 -0.00007 0.00003 -0.00076 -0.00073 2.09304 A48 2.08717 0.00012 -0.00003 0.00094 0.00090 2.08808 A49 2.10494 -0.00009 0.00001 -0.00064 -0.00063 2.10431 A50 2.09673 -0.00001 -0.00003 0.00002 -0.00001 2.09672 A51 2.08152 0.00010 0.00002 0.00062 0.00063 2.08215 D1 -3.13837 0.00039 0.00002 0.01558 0.01560 -3.12277 D2 0.00251 -0.00037 -0.00005 -0.01448 -0.01453 -0.01202 D3 0.00896 0.00038 0.00002 0.01502 0.01505 0.02400 D4 -3.13335 -0.00039 -0.00005 -0.01504 -0.01509 3.13475 D5 -3.13578 0.00001 0.00000 0.00048 0.00049 -3.13530 D6 0.00682 -0.00003 0.00001 -0.00116 -0.00116 0.00566 D7 -0.00012 0.00003 0.00001 0.00104 0.00105 0.00093 D8 -3.14071 -0.00002 0.00001 -0.00060 -0.00059 -3.14130 D9 -3.09957 -0.00073 0.00000 -0.02867 -0.02867 -3.12824 D10 0.11820 -0.00074 0.00009 -0.02888 -0.02880 0.08940 D11 0.04276 0.00006 0.00007 0.00236 0.00243 0.04518 D12 -3.02266 0.00005 0.00016 0.00214 0.00230 -3.02036 D13 0.07912 0.00005 0.00014 0.00185 0.00199 0.08110 D14 -3.05519 0.00030 0.00019 0.01079 0.01098 -3.04421 D15 -3.13907 0.00004 0.00006 0.00191 0.00197 -3.13711 D16 0.00980 0.00029 0.00011 0.01085 0.01097 0.02077 D17 -2.69868 0.00000 0.00006 0.00082 0.00088 -2.69780 D18 0.49809 0.00013 0.00010 0.00632 0.00641 0.50450 D19 0.43569 -0.00024 0.00001 -0.00803 -0.00802 0.42767 D20 -2.65073 -0.00011 0.00005 -0.00254 -0.00249 -2.65322 D21 -3.12897 0.00009 0.00001 0.00347 0.00348 -3.12550 D22 0.02942 0.00005 0.00002 0.00208 0.00209 0.03152 D23 -0.03888 -0.00005 -0.00003 -0.00170 -0.00173 -0.04061 D24 3.11952 -0.00009 -0.00002 -0.00309 -0.00311 3.11641 D25 3.10837 -0.00011 -0.00001 -0.00435 -0.00437 3.10400 D26 -0.02897 -0.00040 0.00004 -0.01512 -0.01507 -0.04404 D27 0.02289 0.00004 0.00002 0.00135 0.00137 0.02426 D28 -3.11444 -0.00025 0.00008 -0.00942 -0.00933 -3.12378 D29 0.02766 0.00005 0.00001 0.00215 0.00216 0.02982 D30 -3.12756 0.00002 0.00001 0.00083 0.00084 -3.12672 D31 -3.13082 0.00009 0.00000 0.00356 0.00356 -3.12726 D32 -0.00286 0.00006 0.00000 0.00224 0.00224 -0.00062 D33 0.00000 -0.00006 0.00003 -0.00228 -0.00225 -0.00225 D34 3.13648 -0.00007 0.00001 -0.00248 -0.00246 3.13402 D35 -3.12789 -0.00003 0.00003 -0.00097 -0.00094 -3.12883 D36 0.00858 -0.00003 0.00001 -0.00116 -0.00115 0.00743 D37 -0.01576 0.00005 -0.00004 0.00196 0.00193 -0.01383 D38 3.12946 -0.00001 -0.00001 -0.00039 -0.00040 3.12907 D39 3.13095 0.00006 -0.00002 0.00216 0.00213 3.13309 D40 -0.00701 0.00000 0.00000 -0.00019 -0.00019 -0.00720 D41 0.00401 -0.00004 0.00002 -0.00150 -0.00149 0.00252 D42 3.14134 0.00025 -0.00004 0.00927 0.00923 -3.13261 D43 -3.14119 0.00002 -0.00001 0.00083 0.00082 -3.14037 D44 -0.00386 0.00031 -0.00007 0.01160 0.01154 0.00768 D45 -3.14153 -0.00003 0.00000 -0.00099 -0.00099 3.14067 D46 -0.00034 -0.00002 0.00000 -0.00064 -0.00064 -0.00098 D47 -0.00096 0.00002 0.00000 0.00067 0.00067 -0.00029 D48 3.14023 0.00003 0.00000 0.00102 0.00102 3.14125 D49 3.14117 0.00001 0.00000 0.00027 0.00027 3.14144 D50 -0.00005 0.00001 0.00000 0.00025 0.00025 0.00020 D51 -0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00010 D52 -3.14126 0.00000 0.00000 -0.00008 -0.00008 -3.14135 D53 -3.14142 -0.00001 0.00000 -0.00027 -0.00027 3.14150 D54 -0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00020 D55 -0.00023 0.00000 0.00000 0.00008 0.00008 -0.00015 D56 3.14111 0.00001 0.00000 0.00024 0.00023 3.14134 D57 0.00026 0.00000 0.00000 0.00002 0.00002 0.00028 D58 -3.14118 0.00000 0.00000 -0.00012 -0.00012 -3.14129 D59 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D60 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D61 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D62 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D63 3.14123 0.00000 0.00000 0.00015 0.00015 3.14138 D64 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D65 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D66 -3.14145 0.00000 0.00000 -0.00003 -0.00003 -3.14148 D67 3.14137 0.00000 0.00000 0.00002 0.00002 3.14138 D68 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D69 0.00029 0.00000 0.00000 -0.00006 -0.00006 0.00023 D70 -3.14105 -0.00001 0.00000 -0.00021 -0.00021 -3.14126 D71 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D72 0.00033 0.00000 0.00000 -0.00017 -0.00017 0.00016 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.087600 0.001800 NO RMS Displacement 0.022171 0.001200 NO Predicted change in Energy=-7.184136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031364 -0.028743 -0.078343 2 6 0 0.022170 -0.094843 1.405048 3 6 0 1.359773 -0.052437 2.038267 4 6 0 1.708204 -0.105986 3.349205 5 6 0 0.944410 -0.307078 4.585516 6 6 0 1.503176 0.226688 5.763143 7 6 0 0.867699 0.074467 6.993260 8 6 0 -0.324622 -0.647390 7.075503 9 6 0 -0.870971 -1.209099 5.918302 10 6 0 -0.249614 -1.043841 4.682046 11 1 0 -0.688293 -1.477371 3.792770 12 1 0 -1.793370 -1.782381 5.977986 13 1 0 -0.822018 -0.775832 8.034206 14 1 0 1.309536 0.506552 7.888272 15 1 0 2.440155 0.778939 5.704350 16 1 0 2.774828 0.043313 3.532314 17 1 0 2.182614 0.110390 1.343088 18 8 0 -1.042429 -0.146091 2.038040 19 6 0 -1.132474 -0.037655 -0.763420 20 6 0 -1.314647 0.013145 -2.212135 21 6 0 -2.625374 -0.008231 -2.721769 22 6 0 -2.862638 0.038056 -4.094518 23 6 0 -1.791077 0.106458 -4.986578 24 6 0 -0.482166 0.128339 -4.493852 25 6 0 -0.243726 0.082475 -3.123172 26 1 0 0.781317 0.100827 -2.760409 27 1 0 0.356645 0.181686 -5.184247 28 1 0 -1.972005 0.142687 -6.058276 29 1 0 -3.883909 0.020758 -4.467998 30 1 0 -3.461943 -0.061497 -2.026945 31 1 0 -2.039445 -0.089536 -0.158408 32 1 0 0.993216 0.021169 -0.583616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484891 0.000000 3 C 2.499054 1.480522 0.000000 4 C 3.816522 2.573437 1.357508 0.000000 5 C 4.760536 3.318274 2.593423 1.467067 0.000000 6 C 6.029464 4.614082 3.738071 2.445365 1.408521 7 C 7.121634 5.654352 4.980983 3.744082 2.438994 8 C 7.189364 5.707857 5.344614 4.279112 2.815367 9 C 6.177961 4.733786 4.622635 3.803848 2.426019 10 C 4.875518 3.422453 3.250011 2.547369 1.406353 11 H 4.195467 2.849097 3.050129 2.796541 2.159572 12 H 6.563841 5.201512 5.334454 4.688476 3.407481 13 H 8.191450 6.717301 6.421432 5.366559 3.903007 14 H 8.086236 6.637106 5.876865 4.597529 3.421039 15 H 6.316183 5.009406 3.911339 2.620220 2.160666 16 H 4.535265 3.481590 2.060030 1.092476 2.140663 17 H 2.582189 2.171054 1.089429 2.072773 3.495821 18 O 2.376106 1.239628 2.404027 3.047416 3.234668 19 C 1.350529 2.457382 3.749795 4.998780 5.744314 20 C 2.523207 3.857818 5.022225 6.330902 7.170352 21 C 3.747850 4.903836 6.208163 7.459636 8.138125 22 C 4.950694 6.211683 7.446341 8.736266 9.484498 23 C 5.237399 6.646900 7.700751 9.042974 9.963879 24 C 4.448046 5.924625 6.789256 8.146543 9.201067 25 C 3.059253 4.539484 5.406465 6.762929 7.809436 26 H 2.787956 4.238588 4.835845 6.182983 7.359049 27 H 5.120580 6.603571 7.295600 8.644609 9.799623 28 H 6.308921 7.728801 8.757445 10.104775 11.045274 29 H 5.882252 7.054324 8.356617 9.612307 10.265781 30 H 4.000165 4.890678 6.306741 7.458913 7.949899 31 H 2.073248 2.587408 4.047399 5.133078 5.608523 32 H 1.087636 2.216117 2.648406 3.999307 5.179774 6 7 8 9 10 6 C 0.000000 7 C 1.392907 0.000000 8 C 2.413948 1.396234 0.000000 9 C 2.778872 2.413720 1.397544 0.000000 10 C 2.419770 2.800126 2.427228 1.393457 0.000000 11 H 3.404222 3.882325 3.405505 2.150170 1.082220 12 H 3.866488 3.399993 2.156379 1.087674 2.146645 13 H 3.401368 2.159102 1.087663 2.160362 3.411224 14 H 2.152206 1.087642 2.159316 3.402771 3.887743 15 H 1.089205 2.151787 3.399774 3.868026 3.406243 16 H 2.574359 3.951741 4.757924 4.533577 3.413361 17 H 4.473483 5.801270 6.302463 5.656679 4.289129 18 O 4.527192 5.315208 5.112982 4.026887 2.902634 19 C 7.043618 8.011201 7.903994 6.788672 5.607580 20 C 8.461134 9.460745 9.363583 8.233756 7.055583 21 C 9.438953 10.324252 10.084073 8.897800 7.844310 22 C 10.782829 11.698528 11.475222 10.284877 9.220980 23 C 11.243801 12.271375 12.174259 11.022418 9.858073 24 C 10.447833 11.566277 11.596403 10.504897 9.253388 25 C 9.057542 10.177304 10.225078 9.154772 7.886067 26 H 8.554991 9.754087 9.926133 8.931181 7.600213 27 H 11.007357 12.188697 12.306622 11.256461 9.960582 28 H 12.321928 13.357064 13.260251 12.102811 10.942075 29 H 11.564573 12.407300 12.098238 10.884189 9.902767 30 H 9.242344 10.006417 9.645757 8.435466 7.502974 31 H 6.907599 7.721705 7.455286 6.288494 5.248256 32 H 6.370530 7.578103 7.800371 6.874860 5.514171 11 12 13 14 15 11 H 0.000000 12 H 2.467670 0.000000 13 H 4.301142 2.486907 0.000000 14 H 4.969951 4.303072 2.491852 0.000000 15 H 4.304911 4.955600 4.299688 2.474269 0.000000 16 H 3.791243 5.493896 5.820251 4.619095 2.317518 17 H 4.094390 6.393224 7.388116 6.615031 4.419716 18 O 2.230873 4.331804 6.033172 6.338998 5.140613 19 C 4.798848 6.994812 8.833997 9.006184 7.433879 20 C 6.218749 8.398284 10.288473 10.447393 8.795210 21 C 6.953407 8.917711 10.933082 11.327907 9.862997 22 C 8.320673 10.291387 12.326089 12.696998 11.166304 23 C 8.988971 11.126068 13.086571 13.248986 11.517444 24 C 8.443275 10.725180 12.565240 12.516798 10.628573 25 C 7.103591 9.418607 11.205275 11.128538 9.252752 26 H 6.898885 9.302421 10.948193 10.669491 8.652383 27 H 9.188644 11.535838 13.305396 13.111227 11.102219 28 H 10.065566 12.190546 14.169129 14.332031 12.579005 29 H 8.983130 10.804640 12.896311 13.412132 12.001887 30 H 6.600524 8.356105 10.426228 11.018222 9.762890 31 H 4.400398 6.370369 8.310960 8.736135 7.429199 32 H 4.921976 7.353399 8.842915 8.491675 6.496643 16 17 18 19 20 16 H 0.000000 17 H 2.268904 0.000000 18 O 4.103678 3.309025 0.000000 19 C 5.807486 3.930535 2.805003 0.000000 20 C 7.051483 4.987977 4.261860 1.461008 0.000000 21 C 8.263074 6.297133 5.018017 2.462671 1.406481 22 C 9.484177 7.418043 6.399635 3.754386 2.437265 23 C 9.665557 7.473615 7.068912 4.276634 2.816598 24 C 8.662250 6.416482 6.561617 3.790327 2.431569 25 C 7.308125 5.082852 5.227645 2.524428 1.407717 26 H 6.601194 4.336176 5.139274 2.769430 2.168262 27 H 9.046833 6.778300 7.363849 4.670043 3.413952 28 H 10.701482 8.487762 8.154621 5.364032 3.904062 29 H 10.408856 8.401159 7.101435 4.614944 3.419076 30 H 8.355456 6.576298 4.731311 2.650186 2.156558 31 H 6.067644 4.485560 2.412804 1.091479 2.180291 32 H 4.485032 2.266014 3.323388 2.134092 2.824601 21 22 23 24 25 21 C 0.000000 22 C 1.393871 0.000000 23 C 2.416313 1.395956 0.000000 24 C 2.784290 2.415423 1.398752 0.000000 25 C 2.416940 2.793597 2.422221 1.392020 0.000000 26 H 3.408655 3.881004 3.401921 2.145220 1.087495 27 H 3.871990 3.401752 2.158111 1.087701 2.149027 28 H 3.403227 2.158824 1.087467 2.160382 3.406672 29 H 2.152689 1.087558 2.157827 3.403542 3.881147 30 H 1.088790 2.154979 3.402856 3.873079 3.402846 31 H 2.630730 4.023293 4.838526 4.611796 3.470450 32 H 4.203184 5.214818 5.210147 4.180691 2.825443 26 27 28 29 30 26 H 0.000000 27 H 2.462087 0.000000 28 H 4.296331 2.487581 0.000000 29 H 4.968562 4.303627 2.489825 0.000000 30 H 4.309242 4.960776 4.302701 2.478621 0.000000 31 H 3.842310 5.574394 5.904822 4.689006 2.348556 32 H 2.188532 4.647234 6.227295 6.234964 4.683852 31 32 31 H 0.000000 32 H 3.064326 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161709 0.652959 0.050497 2 6 0 -0.288541 0.341151 -0.016232 3 6 0 -1.184230 1.509587 0.140110 4 6 0 -2.540051 1.577132 0.143862 5 6 0 -3.597812 0.562095 0.087936 6 6 0 -4.839748 0.976773 -0.431266 7 6 0 -5.915940 0.095992 -0.510162 8 6 0 -5.781347 -1.210714 -0.037011 9 6 0 -4.563267 -1.623140 0.510086 10 6 0 -3.477519 -0.752061 0.574096 11 1 0 -2.537618 -1.087442 0.992792 12 1 0 -4.455989 -2.636275 0.890984 13 1 0 -6.620103 -1.901196 -0.089311 14 1 0 -6.862171 0.432990 -0.927349 15 1 0 -4.951924 1.999452 -0.788914 16 1 0 -2.934487 2.595139 0.183709 17 1 0 -0.669196 2.467877 0.197344 18 8 0 -0.687146 -0.814303 -0.222914 19 6 0 2.073368 -0.331825 -0.101184 20 6 0 3.528959 -0.213508 -0.058741 21 6 0 4.299300 -1.376011 -0.241365 22 6 0 5.691965 -1.326299 -0.211571 23 6 0 6.342997 -0.110111 0.002292 24 6 0 5.589574 1.054052 0.185556 25 6 0 4.198704 1.005959 0.155753 26 1 0 3.631306 1.922403 0.300101 27 1 0 6.091467 2.004493 0.352469 28 1 0 7.429350 -0.067155 0.026274 29 1 0 6.269096 -2.236818 -0.355300 30 1 0 3.792617 -2.325148 -0.408320 31 1 0 1.669174 -1.330701 -0.274970 32 1 0 1.456928 1.684625 0.227879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7497597 0.1266722 0.1192337 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1069.5331658647 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000557 0.000044 0.000121 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744674048 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.11098523D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1425790374 words. Actual scratch disk usage= 1411476902 words. GetIJB would need an additional 58461748 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174829446D+00 E2= -0.3120406772D+00 alpha-beta T2 = 0.6122272531D+00 E2= -0.1696020340D+01 beta-beta T2 = 0.1174829446D+00 E2= -0.3120406772D+00 ANorm= 0.1359114838D+01 E2 = -0.2320101695D+01 EUMP2 = -0.72906477574255D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.49D-03 Max=7.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.50D-04 Max=1.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.23D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.46D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.31D-05 Max=4.19D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.77D-06 Max=2.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-06 Max=6.08D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.22D-07 Max=2.58D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.34D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.29D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.86D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.51D-09 Max=2.04D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.23D-09 Max=8.17D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.68D-10 Max=3.41D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.91D-10 Max=6.87D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.68D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.66D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.38D-11 Max=4.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089681 -0.000131267 -0.000649218 2 6 -0.000779165 0.001675579 0.001131003 3 6 0.000286882 -0.000499111 -0.000443613 4 6 0.000156026 -0.000009411 0.000179862 5 6 -0.000480594 0.000433487 -0.000112671 6 6 0.000111125 -0.000089788 -0.000048999 7 6 0.000082523 0.000147309 0.000125180 8 6 -0.000078322 -0.000156752 0.000075834 9 6 -0.000266510 0.000193601 0.000102932 10 6 0.000534954 -0.000491931 -0.000074326 11 1 -0.000072387 0.000229007 0.000041787 12 1 0.000175582 -0.000036770 0.000006397 13 1 0.000061516 0.000001354 -0.000103839 14 1 -0.000084383 -0.000011593 -0.000110344 15 1 -0.000071933 -0.000063443 0.000010567 16 1 -0.000113806 0.000125681 0.000110969 17 1 -0.000107513 -0.000449525 0.000028490 18 8 0.000626780 -0.000810093 -0.000559535 19 6 0.000154021 -0.000015436 0.000327852 20 6 -0.000127447 0.000059740 -0.000320178 21 6 0.000149620 -0.000001820 0.000254850 22 6 -0.000137665 -0.000003754 -0.000127046 23 6 -0.000018196 0.000002307 -0.000110074 24 6 0.000107863 0.000013071 -0.000166133 25 6 -0.000076167 -0.000010104 0.000247566 26 1 -0.000057233 -0.000005783 0.000001680 27 1 -0.000103807 -0.000005967 0.000080334 28 1 0.000023010 -0.000003076 0.000113882 29 1 0.000123167 -0.000001928 0.000052162 30 1 0.000059342 0.000011648 -0.000067111 31 1 0.000026640 -0.000010105 -0.000054879 32 1 -0.000014240 -0.000085126 0.000056617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675579 RMS 0.000310174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000790508 RMS 0.000129334 Search for a local minimum. Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -7.51D-05 DEPred=-7.18D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-02 DXNew= 7.1352D-01 1.8371D-01 Trust test= 1.05D+00 RLast= 6.12D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.01642 0.01813 0.02546 0.02664 0.02685 Eigenvalues --- 0.02710 0.02731 0.02745 0.02753 0.02753 Eigenvalues --- 0.02765 0.02769 0.02774 0.02776 0.02794 Eigenvalues --- 0.02799 0.02808 0.02836 0.02839 0.02849 Eigenvalues --- 0.02859 0.02865 0.02865 0.02870 0.02872 Eigenvalues --- 0.02881 0.02885 0.02891 0.04297 0.15277 Eigenvalues --- 0.15839 0.15989 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16019 0.16078 0.21392 0.21917 Eigenvalues --- 0.21997 0.22000 0.22001 0.22025 0.22105 Eigenvalues --- 0.23094 0.23457 0.23972 0.24948 0.25042 Eigenvalues --- 0.25208 0.33038 0.33061 0.33156 0.33178 Eigenvalues --- 0.33213 0.33221 0.33231 0.33246 0.33261 Eigenvalues --- 0.33321 0.33542 0.33603 0.33767 0.34617 Eigenvalues --- 0.41660 0.48819 0.50054 0.50193 0.50515 Eigenvalues --- 0.51141 0.52620 0.53562 0.54667 0.55335 Eigenvalues --- 0.55485 0.55805 0.56385 0.56561 0.56610 Eigenvalues --- 0.57073 0.57177 0.58847 0.71628 0.98508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.50791042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05156 -0.05156 Iteration 1 RMS(Cart)= 0.01113346 RMS(Int)= 0.00002737 Iteration 2 RMS(Cart)= 0.00009674 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80604 0.00035 0.00026 0.00300 0.00326 2.80930 R2 2.55213 -0.00022 -0.00008 -0.00088 -0.00096 2.55118 R3 2.05533 -0.00004 -0.00002 -0.00026 -0.00028 2.05505 R4 2.79778 0.00001 0.00013 0.00138 0.00151 2.79929 R5 2.34256 -0.00079 -0.00012 -0.00170 -0.00182 2.34074 R6 2.56532 0.00017 -0.00011 -0.00054 -0.00065 2.56467 R7 2.05872 -0.00017 -0.00002 -0.00049 -0.00052 2.05820 R8 2.77235 -0.00005 0.00015 0.00144 0.00159 2.77394 R9 2.06448 -0.00008 -0.00001 -0.00025 -0.00026 2.06422 R10 2.66172 -0.00004 -0.00002 -0.00020 -0.00022 2.66150 R11 2.65762 -0.00021 -0.00006 -0.00075 -0.00081 2.65682 R12 2.63221 0.00002 -0.00002 -0.00012 -0.00015 2.63207 R13 2.05830 -0.00009 -0.00002 -0.00030 -0.00031 2.05798 R14 2.63850 0.00005 -0.00001 0.00001 0.00000 2.63850 R15 2.05534 -0.00013 -0.00003 -0.00037 -0.00039 2.05495 R16 2.64098 -0.00007 -0.00002 -0.00032 -0.00035 2.64063 R17 2.05539 -0.00012 -0.00002 -0.00030 -0.00032 2.05506 R18 2.63325 0.00010 0.00001 0.00017 0.00018 2.63343 R19 2.05541 -0.00013 -0.00003 -0.00038 -0.00041 2.05500 R20 2.04510 -0.00010 0.00001 -0.00022 -0.00021 2.04489 R21 2.76091 0.00005 0.00015 0.00154 0.00170 2.76260 R22 2.06260 -0.00005 0.00000 -0.00017 -0.00017 2.06243 R23 2.65786 -0.00022 -0.00005 -0.00079 -0.00084 2.65703 R24 2.66020 -0.00021 -0.00005 -0.00072 -0.00077 2.65942 R25 2.63403 0.00008 0.00000 0.00010 0.00009 2.63413 R26 2.05752 -0.00009 -0.00002 -0.00027 -0.00028 2.05723 R27 2.63797 0.00000 -0.00003 -0.00020 -0.00022 2.63775 R28 2.05519 -0.00013 -0.00003 -0.00038 -0.00041 2.05478 R29 2.64326 -0.00001 -0.00002 -0.00014 -0.00015 2.64310 R30 2.05501 -0.00012 -0.00002 -0.00031 -0.00032 2.05469 R31 2.63054 0.00007 -0.00001 0.00000 -0.00001 2.63053 R32 2.05546 -0.00013 -0.00003 -0.00038 -0.00040 2.05505 R33 2.05507 -0.00005 0.00000 -0.00011 -0.00011 2.05496 A1 2.09569 -0.00016 -0.00015 -0.00177 -0.00193 2.09377 A2 2.06191 0.00003 -0.00002 -0.00018 -0.00020 2.06171 A3 2.12557 0.00013 0.00017 0.00196 0.00213 2.12770 A4 2.00468 -0.00001 -0.00007 -0.00063 -0.00071 2.00397 A5 2.11446 -0.00017 0.00004 -0.00023 -0.00021 2.11424 A6 2.16360 0.00020 0.00001 0.00117 0.00116 2.16476 A7 2.27024 -0.00030 -0.00022 -0.00218 -0.00239 2.26785 A8 1.99736 0.00010 0.00000 -0.00009 -0.00008 1.99728 A9 2.01336 0.00019 0.00021 0.00213 0.00234 2.01570 A10 2.32619 -0.00009 -0.00014 -0.00080 -0.00095 2.32524 A11 1.99003 0.00016 0.00019 0.00186 0.00204 1.99207 A12 1.96686 -0.00007 -0.00005 -0.00111 -0.00116 1.96570 A13 2.03319 0.00001 -0.00011 -0.00096 -0.00108 2.03211 A14 2.17934 -0.00003 0.00001 0.00011 0.00010 2.17944 A15 2.06912 0.00002 0.00009 0.00050 0.00058 2.06970 A16 2.11293 0.00002 -0.00004 -0.00016 -0.00020 2.11272 A17 2.08090 -0.00001 0.00006 0.00037 0.00042 2.08133 A18 2.08925 -0.00001 -0.00002 -0.00021 -0.00022 2.08903 A19 2.09222 -0.00003 -0.00001 -0.00022 -0.00023 2.09198 A20 2.09205 0.00002 0.00004 0.00044 0.00049 2.09254 A21 2.09881 0.00001 -0.00003 -0.00024 -0.00027 2.09855 A22 2.08617 -0.00002 0.00001 0.00008 0.00009 2.08627 A23 2.09843 0.00001 -0.00001 -0.00002 -0.00002 2.09841 A24 2.09857 0.00001 -0.00001 -0.00006 -0.00007 2.09850 A25 2.10903 0.00001 0.00002 0.00016 0.00018 2.10921 A26 2.09202 0.00000 -0.00004 -0.00032 -0.00037 2.09165 A27 2.08213 -0.00001 0.00002 0.00017 0.00019 2.08232 A28 2.09626 0.00001 -0.00007 -0.00043 -0.00051 2.09575 A29 2.09164 -0.00001 -0.00002 -0.00014 -0.00018 2.09147 A30 2.09527 0.00000 0.00009 0.00053 0.00061 2.09588 A31 2.22714 -0.00002 -0.00004 -0.00024 -0.00028 2.22686 A32 2.02108 0.00004 0.00013 0.00112 0.00124 2.02232 A33 2.03497 -0.00002 -0.00009 -0.00088 -0.00096 2.03400 A34 2.06573 0.00003 0.00001 0.00013 0.00014 2.06587 A35 2.15146 -0.00011 -0.00007 -0.00084 -0.00091 2.15056 A36 2.06599 0.00008 0.00007 0.00070 0.00077 2.06676 A37 2.11178 -0.00001 -0.00004 -0.00038 -0.00042 2.11136 A38 2.07778 0.00002 0.00004 0.00046 0.00050 2.07828 A39 2.09362 -0.00001 0.00000 -0.00008 -0.00008 2.09354 A40 2.09476 -0.00001 -0.00001 -0.00006 -0.00006 2.09469 A41 2.09154 0.00000 0.00004 0.00028 0.00032 2.09186 A42 2.09689 0.00001 -0.00003 -0.00023 -0.00026 2.09663 A43 2.08745 -0.00003 0.00002 0.00016 0.00018 2.08763 A44 2.09866 0.00002 -0.00001 -0.00004 -0.00005 2.09861 A45 2.09708 0.00001 -0.00001 -0.00012 -0.00013 2.09695 A46 2.10207 -0.00004 -0.00001 -0.00020 -0.00021 2.10186 A47 2.09304 0.00002 -0.00004 -0.00027 -0.00031 2.09273 A48 2.08808 0.00002 0.00005 0.00047 0.00052 2.08859 A49 2.10431 0.00002 -0.00003 -0.00022 -0.00025 2.10406 A50 2.09672 -0.00003 0.00000 -0.00010 -0.00010 2.09662 A51 2.08215 0.00001 0.00003 0.00032 0.00035 2.08250 D1 -3.12277 -0.00018 0.00080 -0.00257 -0.00176 -3.12453 D2 -0.01202 0.00031 -0.00075 0.00842 0.00767 -0.00435 D3 0.02400 -0.00019 0.00078 -0.00332 -0.00254 0.02146 D4 3.13475 0.00029 -0.00078 0.00767 0.00689 -3.14154 D5 -3.13530 -0.00005 0.00003 -0.00173 -0.00170 -3.13700 D6 0.00566 -0.00003 -0.00006 -0.00142 -0.00147 0.00419 D7 0.00093 -0.00003 0.00005 -0.00096 -0.00090 0.00002 D8 -3.14130 -0.00001 -0.00003 -0.00064 -0.00067 3.14121 D9 -3.12824 -0.00006 -0.00148 -0.01110 -0.01258 -3.14082 D10 0.08940 0.00000 -0.00148 -0.00891 -0.01039 0.07901 D11 0.04518 -0.00056 0.00013 -0.02242 -0.02230 0.02289 D12 -3.02036 -0.00050 0.00012 -0.02022 -0.02010 -3.04047 D13 0.08110 0.00018 0.00010 0.00680 0.00690 0.08800 D14 -3.04421 0.00025 0.00057 0.01201 0.01258 -3.03163 D15 -3.13711 0.00011 0.00010 0.00450 0.00460 -3.13251 D16 0.02077 0.00018 0.00057 0.00971 0.01028 0.03105 D17 -2.69780 0.00007 0.00005 0.00296 0.00301 -2.69479 D18 0.50450 0.00022 0.00033 0.01000 0.01032 0.51482 D19 0.42767 0.00000 -0.00041 -0.00217 -0.00258 0.42509 D20 -2.65322 0.00015 -0.00013 0.00486 0.00473 -2.64848 D21 -3.12550 0.00006 0.00018 0.00336 0.00354 -3.12196 D22 0.03152 0.00008 0.00011 0.00366 0.00377 0.03529 D23 -0.04061 -0.00008 -0.00009 -0.00322 -0.00331 -0.04391 D24 3.11641 -0.00006 -0.00016 -0.00291 -0.00308 3.11333 D25 3.10400 -0.00008 -0.00023 -0.00426 -0.00449 3.09950 D26 -0.04404 -0.00018 -0.00078 -0.01176 -0.01253 -0.05658 D27 0.02426 0.00007 0.00007 0.00295 0.00302 0.02728 D28 -3.12378 -0.00004 -0.00048 -0.00454 -0.00502 -3.12880 D29 0.02982 0.00006 0.00011 0.00289 0.00300 0.03282 D30 -3.12672 0.00004 0.00004 0.00171 0.00175 -3.12497 D31 -3.12726 0.00004 0.00018 0.00259 0.00277 -3.12449 D32 -0.00062 0.00002 0.00012 0.00141 0.00152 0.00090 D33 -0.00225 -0.00004 -0.00012 -0.00227 -0.00239 -0.00464 D34 3.13402 -0.00003 -0.00013 -0.00193 -0.00206 3.13196 D35 -3.12883 -0.00002 -0.00005 -0.00109 -0.00114 -3.12997 D36 0.00743 -0.00001 -0.00006 -0.00075 -0.00081 0.00662 D37 -0.01383 0.00004 0.00010 0.00206 0.00216 -0.01168 D38 3.12907 -0.00003 -0.00002 -0.00132 -0.00134 3.12773 D39 3.13309 0.00003 0.00011 0.00172 0.00183 3.13492 D40 -0.00720 -0.00004 -0.00001 -0.00166 -0.00166 -0.00886 D41 0.00252 -0.00005 -0.00008 -0.00242 -0.00250 0.00002 D42 -3.13261 0.00005 0.00048 0.00509 0.00556 -3.12705 D43 -3.14037 0.00002 0.00004 0.00093 0.00098 -3.13940 D44 0.00768 0.00012 0.00060 0.00844 0.00904 0.01672 D45 3.14067 0.00001 -0.00005 0.00021 0.00016 3.14082 D46 -0.00098 0.00001 -0.00003 0.00038 0.00035 -0.00063 D47 -0.00029 -0.00001 0.00003 -0.00011 -0.00007 -0.00036 D48 3.14125 -0.00001 0.00005 0.00006 0.00012 3.14137 D49 3.14144 0.00001 0.00001 0.00028 0.00030 -3.14145 D50 0.00020 0.00000 0.00001 0.00025 0.00026 0.00046 D51 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00001 D52 -3.14135 0.00000 0.00000 0.00008 0.00008 -3.14127 D53 3.14150 0.00000 -0.00001 -0.00017 -0.00019 3.14131 D54 -0.00020 0.00000 -0.00001 -0.00005 -0.00005 -0.00025 D55 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D56 3.14134 0.00000 0.00001 0.00013 0.00014 3.14148 D57 0.00028 0.00000 0.00000 -0.00014 -0.00014 0.00014 D58 -3.14129 0.00000 -0.00001 -0.00016 -0.00016 -3.14146 D59 3.14152 0.00000 0.00000 -0.00011 -0.00010 3.14141 D60 -0.00005 0.00000 -0.00001 -0.00012 -0.00013 -0.00018 D61 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D62 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D63 3.14138 0.00000 0.00001 0.00006 0.00007 3.14144 D64 -0.00007 0.00000 0.00001 0.00007 0.00008 0.00001 D65 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D66 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D67 3.14138 0.00000 0.00000 0.00007 0.00007 3.14145 D68 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D69 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D70 -3.14126 0.00000 -0.00001 -0.00022 -0.00023 -3.14149 D71 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D72 0.00016 0.00000 -0.00001 -0.00013 -0.00014 0.00002 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.051377 0.001800 NO RMS Displacement 0.011143 0.001200 NO Predicted change in Energy=-2.571863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035299 -0.037284 -0.080488 2 6 0 0.026023 -0.107717 1.404430 3 6 0 1.364906 -0.069745 2.037093 4 6 0 1.710297 -0.114869 3.348796 5 6 0 0.941982 -0.307352 4.584674 6 6 0 1.496814 0.237297 5.759037 7 6 0 0.860249 0.090980 6.989221 8 6 0 -0.327051 -0.638673 7.075177 9 6 0 -0.868616 -1.211456 5.921381 10 6 0 -0.246352 -1.051990 4.684712 11 1 0 -0.683739 -1.489611 3.796941 12 1 0 -1.786187 -1.791642 5.984716 13 1 0 -0.824320 -0.764255 8.034132 14 1 0 1.297515 0.532487 7.881623 15 1 0 2.431151 0.793426 5.697884 16 1 0 2.775279 0.040112 3.535866 17 1 0 2.188165 0.083203 1.340596 18 8 0 -1.037717 -0.168580 2.036134 19 6 0 -1.129396 -0.044080 -0.763134 20 6 0 -1.314066 0.012832 -2.212212 21 6 0 -2.625125 -0.007050 -2.719825 22 6 0 -2.863875 0.044637 -4.092174 23 6 0 -1.793330 0.117197 -4.984941 24 6 0 -0.483928 0.137751 -4.493698 25 6 0 -0.244140 0.086349 -3.123456 26 1 0 0.781070 0.103505 -2.761281 27 1 0 0.353667 0.194299 -5.184976 28 1 0 -1.975370 0.157687 -6.056125 29 1 0 -3.885208 0.028295 -4.464897 30 1 0 -3.460873 -0.063454 -2.024497 31 1 0 -2.035867 -0.098922 -0.157797 32 1 0 0.997132 0.014562 -0.585282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486617 0.000000 3 C 2.500612 1.481321 0.000000 4 C 3.817280 2.572428 1.357164 0.000000 5 C 4.760121 3.315537 2.593355 1.467908 0.000000 6 C 6.025900 4.609214 3.736916 2.445171 1.408406 7 C 7.118833 5.650248 4.980369 3.744015 2.438687 8 C 7.190029 5.706482 5.344968 4.279144 2.814751 9 C 6.182085 4.735130 4.623831 3.804141 2.425377 10 C 4.880173 3.424338 3.251284 2.547812 1.405927 11 H 4.202466 2.852630 3.051233 2.796811 2.158988 12 H 6.571323 5.205644 5.336482 4.688821 3.406779 13 H 8.192343 6.716179 6.421801 5.366410 3.902223 14 H 8.081649 6.631786 5.875862 4.597389 3.420761 15 H 6.310291 5.003043 3.909390 2.619704 2.160688 16 H 4.537786 3.481850 2.060956 1.092338 2.140492 17 H 2.582408 2.171493 1.089155 2.073754 3.497077 18 O 2.376697 1.238667 2.404655 3.045906 3.230097 19 C 1.350024 2.457107 3.750129 4.997682 5.740990 20 C 2.523399 3.858818 5.023973 6.331499 7.168677 21 C 3.747648 4.903896 6.209070 7.458931 8.134503 22 C 4.950307 6.211874 7.447388 8.735932 9.481357 23 C 5.236546 6.647158 7.701842 9.043253 9.961913 24 C 4.447095 5.925219 6.790617 8.147585 9.200444 25 C 3.058272 4.540089 5.407834 6.763901 7.808787 26 H 2.786153 4.238852 4.836867 6.184189 7.359196 27 H 5.119647 6.604456 7.297302 8.646461 9.800196 28 H 6.307855 7.728900 8.758387 10.104996 11.043270 29 H 5.881983 7.054448 8.357583 9.611658 10.262026 30 H 4.000384 4.890597 6.307511 7.457607 7.945172 31 H 2.073524 2.586894 4.047672 5.131295 5.603754 32 H 1.087487 2.217422 2.649380 4.000290 5.180262 6 7 8 9 10 6 C 0.000000 7 C 1.392830 0.000000 8 C 2.413717 1.396232 0.000000 9 C 2.778578 2.413627 1.397361 0.000000 10 C 2.419723 2.800305 2.427275 1.393553 0.000000 11 H 3.403945 3.882373 3.405606 2.150534 1.082108 12 H 3.865956 3.399548 2.155811 1.087458 2.146669 13 H 3.401004 2.158945 1.087493 2.160015 3.411077 14 H 2.152262 1.087433 2.158978 3.402353 3.887716 15 H 1.089039 2.151444 3.399341 3.867552 3.406038 16 H 2.572128 3.949125 4.755199 4.531564 3.412153 17 H 4.474856 5.802619 6.303399 5.657176 4.289365 18 O 4.522012 5.310623 5.110576 4.026330 2.902007 19 C 7.036680 8.004744 7.901672 6.790693 5.610230 20 C 8.455308 9.455164 9.362385 8.237272 7.059846 21 C 9.430863 10.316153 10.080781 8.899795 7.847142 22 C 10.774928 11.690533 11.472232 10.287376 9.224302 23 C 11.237106 12.264695 12.172419 11.025801 9.862168 24 C 10.442788 11.561419 11.595961 10.509149 9.258247 25 C 9.052756 10.172804 10.224708 9.158785 7.890711 26 H 8.551375 9.750832 9.926463 8.935279 7.604840 27 H 11.003638 12.185170 12.307257 11.261496 9.966143 28 H 12.315049 13.350139 13.258289 12.106201 10.946159 29 H 11.555894 12.398392 12.094571 10.886303 9.905738 30 H 9.233228 9.997152 9.641358 8.436508 7.504921 31 H 6.899406 7.713846 7.451664 6.289405 5.249819 32 H 6.367862 7.576125 7.801462 6.879011 5.518752 11 12 13 14 15 11 H 0.000000 12 H 2.468395 0.000000 13 H 4.301127 2.486125 0.000000 14 H 4.969796 4.302215 2.491382 0.000000 15 H 4.304460 4.954875 4.299130 2.474255 0.000000 16 H 3.791176 5.491736 5.817088 4.616473 2.315216 17 H 4.093312 6.393620 7.388957 6.616658 4.421473 18 O 2.229544 4.334263 6.031281 6.333605 5.134872 19 C 4.804420 7.001345 8.831965 8.997453 7.424531 20 C 6.226120 8.406465 10.287433 10.439153 8.786672 21 C 6.959540 8.925111 10.929951 11.316753 9.852132 22 C 8.327367 10.299371 12.323205 12.685700 11.155412 23 C 8.996359 11.134500 13.084808 13.239119 11.507662 24 C 8.451208 10.733852 12.564871 12.509114 10.620543 25 C 7.111174 9.426747 11.204995 11.121489 9.245170 26 H 6.906081 9.309933 10.948572 10.664059 8.646169 27 H 9.197097 11.544911 13.306062 13.105008 11.095564 28 H 10.072974 12.199078 14.167223 14.321769 12.568942 29 H 8.989517 10.812607 12.892746 13.399679 11.990160 30 H 6.605720 8.362936 10.422022 11.005844 9.751171 31 H 4.404795 6.376371 8.307720 8.725961 7.418863 32 H 4.928665 7.360306 8.844124 8.488048 6.491626 16 17 18 19 20 16 H 0.000000 17 H 2.272833 0.000000 18 O 4.102644 3.309605 0.000000 19 C 5.808181 3.930405 2.803534 0.000000 20 C 7.054353 4.989290 4.261188 1.461906 0.000000 21 C 8.264397 6.297850 5.016482 2.463172 1.406037 22 C 9.486151 7.418866 6.398161 3.754836 2.436632 23 C 9.668624 7.474348 7.067398 4.276737 2.815780 24 C 8.666364 6.417323 6.560428 3.790356 2.431031 25 C 7.312017 5.083687 5.226483 2.524244 1.407307 26 H 6.605676 4.336557 5.137821 2.768439 2.167786 27 H 9.052131 6.779441 7.362884 4.670009 3.413443 28 H 10.704615 8.488347 8.152931 5.363966 3.903072 29 H 10.410305 8.401942 7.100026 4.615495 3.418421 30 H 8.355713 6.577004 4.729847 2.650886 2.156348 31 H 6.067092 4.485621 2.411325 1.091390 2.180392 32 H 4.488465 2.265452 3.323548 2.134758 2.826401 21 22 23 24 25 21 C 0.000000 22 C 1.393921 0.000000 23 C 2.416211 1.395838 0.000000 24 C 2.784298 2.415375 1.398670 0.000000 25 C 2.416761 2.793415 2.421997 1.392014 0.000000 26 H 3.408241 3.880769 3.401822 2.145381 1.087438 27 H 3.871784 3.401351 2.157673 1.087487 2.149161 28 H 3.402972 2.158547 1.087295 2.160087 3.406287 29 H 2.152751 1.087342 2.157383 3.403163 3.880749 30 H 1.088640 2.154850 3.402582 3.872937 3.402576 31 H 2.630523 4.023124 4.838063 4.611352 3.469834 32 H 4.204461 5.215992 5.210971 4.181439 2.826347 26 27 28 29 30 26 H 0.000000 27 H 2.462766 0.000000 28 H 4.296148 2.486896 0.000000 29 H 4.968110 4.302805 2.489222 0.000000 30 H 4.308690 4.960421 4.302284 2.478716 0.000000 31 H 3.841125 5.573902 5.904217 4.689068 2.348716 32 H 2.188508 4.647961 6.227871 6.236093 4.685215 31 32 31 H 0.000000 32 H 3.065079 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162653 0.655132 0.058341 2 6 0 -0.289335 0.342354 -0.004365 3 6 0 -1.184720 1.511544 0.155609 4 6 0 -2.540242 1.578040 0.150166 5 6 0 -3.596454 0.560695 0.085508 6 6 0 -4.833670 0.974356 -0.445330 7 6 0 -5.909609 0.093905 -0.529808 8 6 0 -5.780448 -1.209985 -0.047465 9 6 0 -4.567416 -1.620620 0.511595 10 6 0 -3.481541 -0.749966 0.581081 11 1 0 -2.543731 -1.085149 1.004311 12 1 0 -4.465344 -2.630989 0.900569 13 1 0 -6.619490 -1.899659 -0.102242 14 1 0 -6.851734 0.428855 -0.957266 15 1 0 -4.942503 1.995520 -0.807801 16 1 0 -2.937713 2.594967 0.183009 17 1 0 -0.668743 2.468414 0.222131 18 8 0 -0.687537 -0.814023 -0.200637 19 6 0 2.072020 -0.330833 -0.094916 20 6 0 3.528792 -0.213909 -0.058686 21 6 0 4.297069 -1.377125 -0.242045 22 6 0 5.689914 -1.328123 -0.217610 23 6 0 6.342280 -0.111929 -0.008668 24 6 0 5.590371 1.053026 0.175153 25 6 0 4.199382 1.005488 0.150819 26 1 0 3.632648 1.922196 0.295667 27 1 0 6.093716 2.003122 0.338215 28 1 0 7.428568 -0.069509 0.011076 29 1 0 6.266183 -2.238887 -0.361600 30 1 0 3.789390 -2.326210 -0.405254 31 1 0 1.667070 -1.329922 -0.265118 32 1 0 1.457699 1.687134 0.233121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7470294 0.1267083 0.1192829 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1069.6058651720 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 0.000038 0.000093 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744915246 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.11096188D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1425547080 words. Actual scratch disk usage= 1411347272 words. GetIJB would need an additional 58461852 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174502243D+00 E2= -0.3120052874D+00 alpha-beta T2 = 0.6120750172D+00 E2= -0.1695881823D+01 beta-beta T2 = 0.1174502243D+00 E2= -0.3120052874D+00 ANorm= 0.1359034755D+01 E2 = -0.2319892398D+01 EUMP2 = -0.72906480764337D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=7.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.48D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.27D-04 Max=9.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.19D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.44D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=4.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.75D-06 Max=2.28D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.82D-06 Max=6.05D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.18D-07 Max=2.57D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.47D-09 Max=2.07D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.21D-09 Max=8.40D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.60D-10 Max=3.44D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=6.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.41D-11 Max=1.95D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.46D-11 Max=1.09D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.33D-11 Max=4.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033060 0.000176892 0.000702563 2 6 0.000650574 0.000231360 -0.000222395 3 6 -0.000497117 -0.000264141 -0.000710532 4 6 -0.000220586 0.000294502 0.000808636 5 6 0.000296948 0.000535961 -0.000572416 6 6 -0.000012532 -0.000125254 0.000164073 7 6 -0.000013997 0.000112741 0.000062538 8 6 0.000025962 -0.000171986 0.000061679 9 6 -0.000199099 0.000081080 0.000013038 10 6 0.000151009 -0.000165609 0.000000154 11 1 0.000003891 -0.000034391 0.000027364 12 1 0.000004091 -0.000060350 -0.000028346 13 1 -0.000021353 0.000034497 -0.000008094 14 1 0.000033341 0.000016700 -0.000004618 15 1 -0.000012631 0.000043001 -0.000041233 16 1 0.000071262 -0.000292198 -0.000080151 17 1 0.000064605 -0.000115395 0.000066103 18 8 -0.000222848 -0.000320655 0.000062095 19 6 -0.000193491 0.000037968 -0.000669586 20 6 0.000087794 -0.000037493 0.000561383 21 6 -0.000033925 -0.000004910 0.000000150 22 6 -0.000077737 0.000004266 -0.000047505 23 6 0.000008052 0.000003747 -0.000095414 24 6 0.000048157 0.000003904 -0.000103857 25 6 0.000052737 -0.000003085 0.000001487 26 1 -0.000019413 0.000006553 -0.000013755 27 1 0.000040678 0.000001520 0.000019921 28 1 -0.000002556 0.000000643 -0.000006708 29 1 -0.000031787 -0.000001794 0.000032482 30 1 -0.000001200 0.000001013 0.000015772 31 1 0.000062427 0.000025614 0.000068626 32 1 -0.000008196 -0.000014700 -0.000063454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808636 RMS 0.000221491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443083 RMS 0.000106398 Search for a local minimum. Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -3.19D-05 DEPred=-2.57D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-02 DXNew= 7.1352D-01 1.4248D-01 Trust test= 1.24D+00 RLast= 4.75D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00807 0.01654 0.02546 0.02665 0.02688 Eigenvalues --- 0.02731 0.02745 0.02750 0.02753 0.02753 Eigenvalues --- 0.02768 0.02774 0.02776 0.02793 0.02799 Eigenvalues --- 0.02808 0.02833 0.02836 0.02839 0.02859 Eigenvalues --- 0.02862 0.02865 0.02870 0.02872 0.02878 Eigenvalues --- 0.02881 0.02891 0.03489 0.04387 0.15783 Eigenvalues --- 0.15982 0.15995 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16014 0.16079 0.16352 0.21873 0.21964 Eigenvalues --- 0.21996 0.22000 0.22001 0.22027 0.22366 Eigenvalues --- 0.23369 0.23469 0.24444 0.24941 0.25166 Eigenvalues --- 0.25466 0.33035 0.33065 0.33159 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33320 0.33544 0.33613 0.33823 0.35328 Eigenvalues --- 0.45425 0.48843 0.50048 0.50187 0.50466 Eigenvalues --- 0.51149 0.52324 0.53454 0.54732 0.55354 Eigenvalues --- 0.55494 0.55849 0.56407 0.56574 0.56639 Eigenvalues --- 0.57076 0.57172 0.60503 0.72155 1.00564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.15393046D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29399 -0.17234 -0.12165 Iteration 1 RMS(Cart)= 0.02153142 RMS(Int)= 0.00008281 Iteration 2 RMS(Cart)= 0.00020475 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80930 -0.00039 0.00158 -0.00006 0.00153 2.81083 R2 2.55118 0.00017 -0.00046 0.00010 -0.00036 2.55081 R3 2.05505 0.00002 -0.00013 0.00001 -0.00012 2.05494 R4 2.79929 -0.00040 0.00076 -0.00058 0.00019 2.79948 R5 2.34074 0.00024 -0.00082 -0.00021 -0.00103 2.33971 R6 2.56467 0.00041 -0.00045 0.00056 0.00010 2.56477 R7 2.05820 -0.00001 -0.00021 -0.00014 -0.00034 2.05786 R8 2.77394 -0.00044 0.00082 -0.00062 0.00020 2.77414 R9 2.06422 0.00001 -0.00011 0.00001 -0.00011 2.06411 R10 2.66150 0.00010 -0.00011 0.00011 0.00000 2.66151 R11 2.65682 0.00008 -0.00037 -0.00012 -0.00049 2.65633 R12 2.63207 0.00008 -0.00009 0.00009 0.00000 2.63207 R13 2.05798 0.00001 -0.00013 -0.00001 -0.00015 2.05784 R14 2.63850 0.00012 -0.00002 0.00021 0.00019 2.63869 R15 2.05495 0.00002 -0.00018 -0.00002 -0.00020 2.05475 R16 2.64063 0.00006 -0.00016 -0.00002 -0.00017 2.64046 R17 2.05506 0.00000 -0.00013 -0.00006 -0.00020 2.05487 R18 2.63343 0.00008 0.00007 0.00015 0.00023 2.63366 R19 2.05500 0.00003 -0.00019 0.00001 -0.00019 2.05481 R20 2.04489 -0.00001 -0.00005 0.00000 -0.00005 2.04483 R21 2.76260 -0.00037 0.00086 -0.00039 0.00048 2.76308 R22 2.06243 -0.00002 -0.00006 -0.00008 -0.00014 2.06229 R23 2.65703 0.00008 -0.00037 -0.00010 -0.00047 2.65655 R24 2.65942 0.00011 -0.00035 -0.00003 -0.00038 2.65904 R25 2.63413 0.00009 0.00002 0.00017 0.00019 2.63432 R26 2.05723 0.00001 -0.00013 -0.00001 -0.00014 2.05709 R27 2.63775 0.00012 -0.00013 0.00014 0.00001 2.63776 R28 2.05478 0.00002 -0.00018 -0.00002 -0.00020 2.05458 R29 2.64310 0.00009 -0.00008 0.00010 0.00001 2.64312 R30 2.05469 0.00001 -0.00014 -0.00004 -0.00018 2.05451 R31 2.63053 0.00011 -0.00003 0.00017 0.00014 2.63067 R32 2.05505 0.00002 -0.00018 -0.00002 -0.00020 2.05485 R33 2.05496 -0.00002 -0.00003 -0.00008 -0.00011 2.05485 A1 2.09377 0.00014 -0.00093 0.00024 -0.00069 2.09307 A2 2.06171 -0.00001 -0.00010 -0.00001 -0.00011 2.06160 A3 2.12770 -0.00013 0.00104 -0.00023 0.00080 2.12851 A4 2.00397 0.00002 -0.00036 -0.00008 -0.00046 2.00351 A5 2.11424 -0.00008 0.00002 -0.00031 -0.00030 2.11395 A6 2.16476 0.00006 0.00036 0.00037 0.00071 2.16547 A7 2.26785 -0.00005 -0.00121 -0.00125 -0.00246 2.26538 A8 1.99728 0.00013 -0.00002 0.00089 0.00087 1.99815 A9 2.01570 -0.00008 0.00119 0.00002 0.00121 2.01690 A10 2.32524 -0.00005 -0.00062 -0.00081 -0.00143 2.32381 A11 1.99207 -0.00004 0.00104 0.00035 0.00139 1.99346 A12 1.96570 0.00009 -0.00045 0.00049 0.00003 1.96573 A13 2.03211 0.00030 -0.00057 0.00115 0.00057 2.03267 A14 2.17944 -0.00020 0.00004 -0.00111 -0.00109 2.17836 A15 2.06970 -0.00010 0.00038 -0.00036 0.00001 2.06970 A16 2.11272 0.00004 -0.00015 0.00014 -0.00001 2.11271 A17 2.08133 -0.00006 0.00026 -0.00019 0.00006 2.08139 A18 2.08903 0.00001 -0.00010 0.00003 -0.00008 2.08896 A19 2.09198 0.00000 -0.00010 -0.00005 -0.00015 2.09183 A20 2.09254 -0.00003 0.00024 -0.00011 0.00013 2.09267 A21 2.09855 0.00003 -0.00015 0.00014 -0.00001 2.09854 A22 2.08627 -0.00001 0.00006 -0.00002 0.00004 2.08631 A23 2.09841 0.00001 -0.00003 0.00002 0.00000 2.09841 A24 2.09850 0.00001 -0.00003 0.00000 -0.00003 2.09847 A25 2.10921 -0.00003 0.00010 -0.00017 -0.00007 2.10915 A26 2.09165 0.00006 -0.00021 0.00026 0.00005 2.09170 A27 2.08232 -0.00002 0.00010 -0.00009 0.00000 2.08233 A28 2.09575 0.00010 -0.00032 0.00037 0.00005 2.09580 A29 2.09147 -0.00003 -0.00010 -0.00011 -0.00023 2.09124 A30 2.09588 -0.00008 0.00039 -0.00028 0.00010 2.09597 A31 2.22686 0.00005 -0.00017 0.00022 0.00005 2.22691 A32 2.02232 -0.00012 0.00066 -0.00044 0.00022 2.02254 A33 2.03400 0.00007 -0.00049 0.00023 -0.00027 2.03373 A34 2.06587 0.00000 0.00006 0.00007 0.00013 2.06599 A35 2.15056 0.00006 -0.00044 0.00005 -0.00039 2.15016 A36 2.06676 -0.00006 0.00038 -0.00011 0.00027 2.06703 A37 2.11136 0.00004 -0.00021 0.00009 -0.00013 2.11124 A38 2.07828 -0.00003 0.00025 -0.00002 0.00023 2.07852 A39 2.09354 -0.00001 -0.00004 -0.00007 -0.00011 2.09343 A40 2.09469 0.00000 -0.00003 0.00000 -0.00003 2.09467 A41 2.09186 -0.00004 0.00019 -0.00020 -0.00001 2.09185 A42 2.09663 0.00004 -0.00016 0.00020 0.00004 2.09667 A43 2.08763 -0.00002 0.00010 -0.00006 0.00004 2.08767 A44 2.09861 0.00001 -0.00003 0.00003 0.00000 2.09861 A45 2.09695 0.00001 -0.00006 0.00003 -0.00003 2.09691 A46 2.10186 -0.00001 -0.00008 -0.00010 -0.00018 2.10168 A47 2.09273 0.00005 -0.00018 0.00021 0.00003 2.09276 A48 2.08859 -0.00004 0.00026 -0.00012 0.00014 2.08874 A49 2.10406 0.00005 -0.00015 0.00018 0.00003 2.10409 A50 2.09662 -0.00002 -0.00003 -0.00006 -0.00009 2.09653 A51 2.08250 -0.00003 0.00018 -0.00011 0.00007 2.08257 D1 -3.12453 0.00003 0.00138 0.00276 0.00414 -3.12039 D2 -0.00435 0.00003 0.00049 0.00177 0.00226 -0.00209 D3 0.02146 0.00003 0.00108 0.00253 0.00361 0.02507 D4 -3.14154 0.00003 0.00019 0.00154 0.00174 -3.13981 D5 -3.13700 0.00001 -0.00044 0.00019 -0.00025 -3.13725 D6 0.00419 0.00002 -0.00057 0.00041 -0.00016 0.00403 D7 0.00002 0.00001 -0.00014 0.00043 0.00029 0.00032 D8 3.14121 0.00002 -0.00027 0.00065 0.00038 -3.14159 D9 -3.14082 -0.00032 -0.00719 -0.01892 -0.02610 3.11627 D10 0.07901 -0.00022 -0.00656 -0.01349 -0.02005 0.05897 D11 0.02289 -0.00032 -0.00626 -0.01789 -0.02415 -0.00126 D12 -3.04047 -0.00022 -0.00563 -0.01246 -0.01809 -3.05856 D13 0.08800 0.00002 0.00227 0.00455 0.00682 0.09482 D14 -3.03163 -0.00007 0.00503 0.00259 0.00762 -3.02401 D15 -3.13251 -0.00007 0.00159 -0.00090 0.00069 -3.13181 D16 0.03105 -0.00016 0.00436 -0.00286 0.00150 0.03255 D17 -2.69479 0.00005 0.00099 0.00481 0.00580 -2.68899 D18 0.51482 0.00012 0.00381 0.01050 0.01431 0.52913 D19 0.42509 0.00014 -0.00173 0.00675 0.00502 0.43011 D20 -2.64848 0.00021 0.00109 0.01244 0.01352 -2.63496 D21 -3.12196 0.00003 0.00146 0.00218 0.00365 -3.11830 D22 0.03529 0.00007 0.00136 0.00407 0.00543 0.04072 D23 -0.04391 -0.00004 -0.00118 -0.00317 -0.00435 -0.04826 D24 3.11333 0.00000 -0.00128 -0.00128 -0.00257 3.11076 D25 3.09950 -0.00002 -0.00185 -0.00282 -0.00467 3.09483 D26 -0.05658 -0.00001 -0.00552 -0.00489 -0.01040 -0.06698 D27 0.02728 0.00004 0.00105 0.00293 0.00398 0.03126 D28 -3.12880 0.00005 -0.00261 0.00086 -0.00175 -3.13055 D29 0.03282 0.00004 0.00114 0.00263 0.00377 0.03660 D30 -3.12497 0.00002 0.00062 0.00152 0.00213 -3.12284 D31 -3.12449 0.00000 0.00125 0.00074 0.00199 -3.12250 D32 0.00090 -0.00002 0.00072 -0.00038 0.00034 0.00125 D33 -0.00464 -0.00003 -0.00098 -0.00180 -0.00278 -0.00741 D34 3.13196 0.00000 -0.00091 -0.00065 -0.00155 3.13040 D35 -3.12997 -0.00001 -0.00045 -0.00068 -0.00113 -3.13110 D36 0.00662 0.00002 -0.00038 0.00047 0.00009 0.00671 D37 -0.01168 0.00003 0.00087 0.00161 0.00248 -0.00919 D38 3.12773 -0.00002 -0.00044 -0.00133 -0.00177 3.12596 D39 3.13492 0.00000 0.00080 0.00046 0.00126 3.13618 D40 -0.00886 -0.00005 -0.00051 -0.00248 -0.00299 -0.01185 D41 0.00002 -0.00003 -0.00092 -0.00221 -0.00313 -0.00311 D42 -3.12705 -0.00004 0.00276 -0.00014 0.00262 -3.12443 D43 -3.13940 0.00001 0.00039 0.00071 0.00110 -3.13830 D44 0.01672 0.00001 0.00406 0.00279 0.00685 0.02357 D45 3.14082 0.00000 -0.00007 0.00013 0.00006 3.14088 D46 -0.00063 0.00000 0.00003 0.00008 0.00010 -0.00053 D47 -0.00036 0.00000 0.00006 -0.00009 -0.00003 -0.00039 D48 3.14137 -0.00001 0.00016 -0.00014 0.00002 3.14138 D49 -3.14145 0.00000 0.00012 -0.00005 0.00007 -3.14138 D50 0.00046 0.00000 0.00011 0.00004 0.00015 0.00060 D51 0.00001 0.00000 0.00003 0.00000 0.00002 0.00004 D52 -3.14127 0.00000 0.00001 0.00009 0.00010 -3.14116 D53 3.14131 0.00000 -0.00009 0.00003 -0.00005 3.14125 D54 -0.00025 0.00000 -0.00003 -0.00006 -0.00009 -0.00034 D55 -0.00015 0.00000 0.00001 -0.00002 -0.00001 -0.00015 D56 3.14148 0.00000 0.00007 -0.00011 -0.00004 3.14144 D57 0.00014 0.00000 -0.00004 0.00003 -0.00001 0.00013 D58 -3.14146 0.00000 -0.00006 0.00001 -0.00005 -3.14151 D59 3.14141 0.00000 -0.00003 -0.00006 -0.00009 3.14132 D60 -0.00018 0.00000 -0.00005 -0.00008 -0.00013 -0.00032 D61 -0.00015 0.00000 0.00001 -0.00004 -0.00003 -0.00018 D62 -3.14158 0.00000 0.00002 0.00001 0.00003 -3.14155 D63 3.14144 0.00000 0.00004 -0.00002 0.00002 3.14146 D64 0.00001 0.00000 0.00004 0.00004 0.00008 0.00009 D65 0.00002 0.00000 0.00002 0.00002 0.00004 0.00006 D66 -3.14150 0.00000 -0.00001 0.00008 0.00007 -3.14143 D67 3.14145 0.00000 0.00002 -0.00004 -0.00001 3.14144 D68 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 D69 0.00013 0.00000 -0.00004 0.00001 -0.00002 0.00011 D70 -3.14149 0.00000 -0.00009 0.00010 0.00001 -3.14148 D71 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D72 0.00002 0.00000 -0.00006 0.00004 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.092781 0.001800 NO RMS Displacement 0.021565 0.001200 NO Predicted change in Energy=-1.631124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039509 -0.057724 -0.082044 2 6 0 0.031560 -0.141740 1.402985 3 6 0 1.371020 -0.102594 2.034585 4 6 0 1.713506 -0.130897 3.347575 5 6 0 0.940695 -0.308277 4.583034 6 6 0 1.486825 0.257222 5.751609 7 6 0 0.847211 0.122530 6.981540 8 6 0 -0.331845 -0.619755 7.074222 9 6 0 -0.863776 -1.213854 5.926853 10 6 0 -0.238548 -1.065790 4.690127 11 1 0 -0.669736 -1.517923 3.806641 12 1 0 -1.773722 -1.805114 5.995865 13 1 0 -0.830643 -0.737572 8.033251 14 1 0 1.276424 0.581584 7.868854 15 1 0 2.415710 0.821725 5.685710 16 1 0 2.777565 0.027649 3.536574 17 1 0 2.194869 0.041183 1.337117 18 8 0 -1.031227 -0.211771 2.034275 19 6 0 -1.126061 -0.059527 -0.762842 20 6 0 -1.313132 0.010656 -2.211284 21 6 0 -2.624677 -0.005951 -2.717061 22 6 0 -2.865338 0.058162 -4.088653 23 6 0 -1.796040 0.140124 -4.982110 24 6 0 -0.485993 0.157586 -4.492447 25 6 0 -0.244531 0.093753 -3.122946 26 1 0 0.781002 0.108688 -2.761770 27 1 0 0.350547 0.221483 -5.184196 28 1 0 -1.979516 0.190338 -6.052542 29 1 0 -3.887055 0.044117 -4.460107 30 1 0 -3.459452 -0.069592 -2.021305 31 1 0 -2.031610 -0.120961 -0.156891 32 1 0 1.000848 0.000178 -0.586989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487425 0.000000 3 C 2.501010 1.481419 0.000000 4 C 3.817054 2.571087 1.357218 0.000000 5 C 4.757927 3.311642 2.592697 1.468012 0.000000 6 C 6.018756 4.602988 3.736194 2.445690 1.408409 7 C 7.111898 5.644059 4.979701 3.744382 2.438681 8 C 7.187901 5.702936 5.344637 4.279058 2.814674 9 C 6.185418 4.734600 4.623739 3.803664 2.425291 10 C 4.885399 3.425219 3.251208 2.546956 1.405670 11 H 4.213915 2.857142 3.050905 2.795430 2.158592 12 H 6.578918 5.207726 5.336639 4.687985 3.406563 13 H 8.190077 6.712587 6.421410 5.366219 3.902041 14 H 8.071892 6.624224 5.875010 4.597894 3.420698 15 H 6.299742 4.995415 3.908511 2.620583 2.160664 16 H 4.538571 3.481585 2.061869 1.092281 2.140564 17 H 2.582513 2.172027 1.088973 2.074431 3.497293 18 O 2.376765 1.238123 2.404727 3.043823 3.223967 19 C 1.349831 2.457163 3.750048 4.996374 5.736876 20 C 2.523485 3.859322 5.024430 6.330994 7.165488 21 C 3.747517 4.903959 6.209112 7.457563 8.129863 22 C 4.950201 6.212091 7.447592 8.734932 9.477254 23 C 5.236319 6.647482 7.702155 9.042898 9.959055 24 C 4.446816 5.925672 6.791049 8.147820 9.198741 25 C 3.057894 4.540456 5.408206 6.764024 7.806954 26 H 2.785398 4.239053 4.837126 6.184744 7.358364 27 H 5.119244 6.604895 7.297752 8.647135 9.799373 28 H 6.307523 7.729139 8.758625 10.104642 11.040459 29 H 5.881812 7.054497 8.357625 9.610245 10.257181 30 H 4.000451 4.890617 6.307519 7.455745 7.939494 31 H 2.073436 2.586565 4.047319 5.129062 5.597908 32 H 1.087426 2.218030 2.649574 4.000732 5.179567 6 7 8 9 10 6 C 0.000000 7 C 1.392831 0.000000 8 C 2.413701 1.396335 0.000000 9 C 2.778507 2.413662 1.397269 0.000000 10 C 2.419508 2.800277 2.427254 1.393673 0.000000 11 H 3.403645 3.882293 3.405578 2.150676 1.082079 12 H 3.865754 3.399508 2.155675 1.087360 2.146698 13 H 3.400906 2.158950 1.087390 2.159827 3.410980 14 H 2.152256 1.087327 2.158978 3.402267 3.887581 15 H 1.088960 2.151334 3.399248 3.867398 3.405729 16 H 2.573926 3.950071 4.754210 4.529253 3.409286 17 H 4.476131 5.803647 6.303610 5.656510 4.288308 18 O 4.514324 5.302426 5.104571 4.022980 2.900213 19 C 7.026064 7.993897 7.897100 6.793620 5.615613 20 C 8.444420 9.443919 9.358470 8.242003 7.067032 21 C 9.417648 10.302105 10.074872 8.903766 7.853872 22 C 10.761585 11.676316 11.466819 10.292456 9.232025 23 C 11.225135 12.252184 12.168665 11.032128 9.870774 24 C 10.432767 11.551236 11.593785 10.515959 9.267014 25 C 9.043343 10.163335 10.222473 9.164724 7.898651 26 H 8.543880 9.743545 9.925512 8.941286 7.612467 27 H 10.994737 12.176272 12.306183 11.268992 9.975287 28 H 12.302763 13.337251 13.254546 12.112908 10.955079 29 H 11.541367 12.382678 12.088051 10.890897 9.913136 30 H 9.219038 9.981758 9.633962 8.439200 7.510656 31 H 6.887146 7.700915 7.444930 6.290484 5.253699 32 H 6.362396 7.571077 7.800932 6.883374 5.524522 11 12 13 14 15 11 H 0.000000 12 H 2.468596 0.000000 13 H 4.301054 2.485957 0.000000 14 H 4.969612 4.302070 2.491371 0.000000 15 H 4.304049 4.954576 4.298972 2.474218 0.000000 16 H 3.787560 5.488292 5.815912 4.618324 2.319544 17 H 4.090883 6.392376 7.389073 6.618094 4.423606 18 O 2.231141 4.334078 6.025314 6.324316 5.126643 19 C 4.818228 7.010468 8.827132 8.982712 7.409762 20 C 6.242270 8.418222 10.283148 10.423096 8.770668 21 C 6.976141 8.937348 10.923508 11.297140 9.833469 22 C 8.345082 10.313144 12.317213 12.665312 11.136009 23 C 9.014423 11.149009 13.080595 13.220522 11.489378 24 C 8.468528 10.747797 12.562373 12.493504 10.604521 25 C 7.127235 9.439113 11.202471 11.107248 9.230345 26 H 6.920588 9.321236 10.947421 10.652663 8.633691 27 H 9.214210 11.559126 13.304732 13.090799 11.080616 28 H 10.091440 12.214266 14.162997 14.302429 12.550029 29 H 9.007232 10.826504 12.885522 13.377356 11.969425 30 H 6.621566 8.374291 10.413978 10.984889 9.731910 31 H 4.417668 6.384300 8.300660 8.709147 7.402926 32 H 4.939582 7.368263 8.843482 8.480287 6.482557 16 17 18 19 20 16 H 0.000000 17 H 2.275375 0.000000 18 O 4.101356 3.310244 0.000000 19 C 5.807828 3.930463 2.802862 0.000000 20 C 7.054924 4.989804 4.260718 1.462158 0.000000 21 C 8.263976 6.298142 5.015639 2.463269 1.405787 22 C 9.486167 7.419229 6.397428 3.754991 2.436415 23 C 9.669461 7.474608 7.066713 4.276793 2.815571 24 C 8.667922 6.417506 6.559864 3.790354 2.430937 25 C 7.313456 5.083856 5.225818 2.524021 1.407104 26 H 6.607720 4.336409 5.137015 2.767834 2.167497 27 H 9.054270 6.779495 7.362291 4.669873 3.413280 28 H 10.705486 8.488509 8.152150 5.363930 3.902770 29 H 10.409819 8.402238 7.099171 4.615582 3.418099 30 H 8.354631 6.577432 4.729083 2.651141 2.156206 31 H 6.065635 4.485696 2.410440 1.091316 2.180382 32 H 4.490128 2.264851 3.323444 2.135001 2.827179 21 22 23 24 25 21 C 0.000000 22 C 1.394021 0.000000 23 C 2.416284 1.395844 0.000000 24 C 2.784370 2.415413 1.398677 0.000000 25 C 2.416564 2.793293 2.421945 1.392089 0.000000 26 H 3.407902 3.880589 3.401771 2.145440 1.087378 27 H 3.871749 3.401294 2.157612 1.087381 2.149228 28 H 3.402969 2.158474 1.087202 2.159995 3.406175 29 H 2.152745 1.087235 2.157324 3.403108 3.880520 30 H 1.088565 2.154813 3.402541 3.872933 3.402354 31 H 2.630480 4.023176 4.838016 4.611244 3.469472 32 H 4.204958 5.216551 5.211454 4.181874 2.826801 26 27 28 29 30 26 H 0.000000 27 H 2.462958 0.000000 28 H 4.296080 2.486802 0.000000 29 H 4.967824 4.302677 2.489163 0.000000 30 H 4.308309 4.960312 4.302167 2.478614 0.000000 31 H 3.840433 5.573664 5.904093 4.689093 2.348917 32 H 2.188556 4.648244 6.228241 6.236550 4.685766 31 32 31 H 0.000000 32 H 3.065201 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162592 0.655139 0.075991 2 6 0 -0.290520 0.341324 0.026824 3 6 0 -1.184549 1.512111 0.183581 4 6 0 -2.539898 1.579442 0.160433 5 6 0 -3.594404 0.561182 0.081522 6 6 0 -4.822820 0.971377 -0.471964 7 6 0 -5.897624 0.090643 -0.567271 8 6 0 -5.778008 -1.208418 -0.069394 9 6 0 -4.574625 -1.614854 0.512876 10 6 0 -3.489552 -0.743923 0.593005 11 1 0 -2.558185 -1.076547 1.032109 12 1 0 -4.480729 -2.620618 0.915337 13 1 0 -6.616673 -1.897793 -0.131204 14 1 0 -6.831990 0.422014 -1.013852 15 1 0 -4.924974 1.989345 -0.844978 16 1 0 -2.938522 2.596024 0.187607 17 1 0 -0.667848 2.467812 0.257854 18 8 0 -0.689317 -0.816077 -0.158470 19 6 0 2.070259 -0.331620 -0.080507 20 6 0 3.527572 -0.214944 -0.057449 21 6 0 4.293941 -1.378919 -0.242049 22 6 0 5.687045 -1.329883 -0.229787 23 6 0 6.341173 -0.112761 -0.032020 24 6 0 5.590899 1.053087 0.152872 25 6 0 4.199684 1.005283 0.140670 26 1 0 3.634045 1.922503 0.286105 27 1 0 6.095570 2.003820 0.307178 28 1 0 7.427497 -0.070287 -0.021813 29 1 0 6.261972 -2.241257 -0.374482 30 1 0 3.785000 -2.328687 -0.396626 31 1 0 1.663890 -1.331398 -0.242615 32 1 0 1.458503 1.688091 0.243145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7419862 0.1267779 0.1193839 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1069.7267278510 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000584 0.000076 0.000158 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744999816 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.11065677D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1427052040 words. Actual scratch disk usage= 1412737032 words. GetIJB would need an additional 58462204 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174393183D+00 E2= -0.3119964717D+00 alpha-beta T2 = 0.6120238859D+00 E2= -0.1695840513D+01 beta-beta T2 = 0.1174393183D+00 E2= -0.3119964717D+00 ANorm= 0.1359007919D+01 E2 = -0.2319833456D+01 EUMP2 = -0.72906483327188D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.47D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.26D-04 Max=9.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.18D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.30D-05 Max=4.26D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.74D-06 Max=2.27D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.81D-06 Max=6.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.17D-07 Max=2.56D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.44D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.19D-09 Max=8.32D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.52D-10 Max=3.44D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.84D-10 Max=7.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.22D-11 Max=1.79D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.29D-11 Max=1.01D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.28D-11 Max=4.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017427 0.000100794 0.001217359 2 6 0.001279690 0.000333522 -0.001028185 3 6 -0.000709432 -0.000215098 -0.000450134 4 6 -0.000308116 0.000346942 0.000739813 5 6 0.000640963 0.000332546 -0.000510912 6 6 -0.000086846 -0.000054035 0.000205686 7 6 -0.000094221 0.000065188 -0.000039211 8 6 0.000092799 -0.000127834 0.000016003 9 6 -0.000067825 -0.000015261 -0.000034872 10 6 -0.000198215 0.000053791 0.000023502 11 1 0.000077752 -0.000180167 0.000022193 12 1 -0.000093194 -0.000033613 -0.000032340 13 1 -0.000066660 0.000054688 0.000052967 14 1 0.000097163 0.000003233 0.000058783 15 1 0.000016365 0.000107118 -0.000066059 16 1 0.000141897 -0.000373422 -0.000160379 17 1 0.000145515 -0.000033152 0.000040586 18 8 -0.000742862 -0.000391977 0.000447955 19 6 -0.000303242 0.000056564 -0.000957606 20 6 0.000199505 -0.000051954 0.000870565 21 6 -0.000170147 0.000006276 -0.000191028 22 6 0.000007950 -0.000000438 0.000037857 23 6 0.000017098 0.000003703 -0.000036298 24 6 -0.000023388 -0.000001310 0.000007612 25 6 0.000119714 0.000008788 -0.000188820 26 1 0.000022328 0.000007411 -0.000012047 27 1 0.000100236 0.000003776 -0.000020908 28 1 -0.000017300 0.000002510 -0.000071661 29 1 -0.000100103 -0.000000745 0.000004635 30 1 -0.000032793 -0.000006849 0.000056768 31 1 0.000039072 0.000009074 0.000116155 32 1 -0.000001131 -0.000010068 -0.000117981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279690 RMS 0.000321675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000888236 RMS 0.000147889 Search for a local minimum. Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -2.56D-05 DEPred=-1.63D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-02 DXNew= 7.1352D-01 1.6276D-01 Trust test= 1.57D+00 RLast= 5.43D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00248 0.01621 0.02547 0.02665 0.02692 Eigenvalues --- 0.02731 0.02746 0.02753 0.02753 0.02764 Eigenvalues --- 0.02774 0.02775 0.02791 0.02799 0.02805 Eigenvalues --- 0.02808 0.02836 0.02839 0.02850 0.02859 Eigenvalues --- 0.02865 0.02867 0.02872 0.02875 0.02881 Eigenvalues --- 0.02888 0.02944 0.04048 0.04566 0.15760 Eigenvalues --- 0.15986 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16017 0.16095 0.16590 0.21812 0.21995 Eigenvalues --- 0.22000 0.22000 0.22023 0.22062 0.22602 Eigenvalues --- 0.23176 0.23525 0.24728 0.24966 0.25015 Eigenvalues --- 0.25687 0.33034 0.33070 0.33164 0.33179 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33328 0.33548 0.33615 0.33837 0.36388 Eigenvalues --- 0.44691 0.48748 0.50088 0.50201 0.50759 Eigenvalues --- 0.51093 0.52939 0.53623 0.54945 0.55480 Eigenvalues --- 0.55538 0.56006 0.56412 0.56600 0.57074 Eigenvalues --- 0.57169 0.57880 0.60604 0.73075 1.10952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.63792449D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.57555 -2.68952 -0.04290 0.15686 Iteration 1 RMS(Cart)= 0.08160795 RMS(Int)= 0.00109468 Iteration 2 RMS(Cart)= 0.00286540 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00001755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81083 -0.00071 0.00276 0.00011 0.00287 2.81369 R2 2.55081 0.00032 -0.00060 0.00006 -0.00053 2.55028 R3 2.05494 0.00005 -0.00021 0.00013 -0.00008 2.05486 R4 2.79948 -0.00043 -0.00010 -0.00024 -0.00034 2.79913 R5 2.33971 0.00089 -0.00207 0.00019 -0.00189 2.33783 R6 2.56477 0.00030 0.00067 -0.00056 0.00012 2.56489 R7 2.05786 0.00008 -0.00075 0.00025 -0.00050 2.05736 R8 2.77414 -0.00045 -0.00012 -0.00004 -0.00017 2.77398 R9 2.06411 0.00006 -0.00020 0.00020 0.00000 2.06412 R10 2.66151 0.00010 0.00010 -0.00026 -0.00016 2.66134 R11 2.65633 0.00025 -0.00099 -0.00004 -0.00102 2.65531 R12 2.63207 0.00006 0.00008 -0.00041 -0.00034 2.63173 R13 2.05784 0.00007 -0.00029 0.00031 0.00002 2.05785 R14 2.63869 0.00010 0.00052 -0.00014 0.00037 2.63906 R15 2.05475 0.00009 -0.00039 0.00026 -0.00013 2.05462 R16 2.64046 0.00009 -0.00034 -0.00035 -0.00069 2.63976 R17 2.05487 0.00007 -0.00042 0.00034 -0.00008 2.05479 R18 2.63366 0.00003 0.00054 -0.00010 0.00045 2.63411 R19 2.05481 0.00009 -0.00034 0.00022 -0.00012 2.05470 R20 2.04483 0.00003 -0.00013 0.00016 0.00003 2.04486 R21 2.76308 -0.00047 0.00056 -0.00016 0.00040 2.76348 R22 2.06229 0.00003 -0.00033 0.00027 -0.00006 2.06223 R23 2.65655 0.00025 -0.00096 0.00001 -0.00095 2.65560 R24 2.65904 0.00026 -0.00074 -0.00003 -0.00077 2.65827 R25 2.63432 0.00003 0.00049 -0.00030 0.00019 2.63450 R26 2.05709 0.00006 -0.00028 0.00022 -0.00005 2.05704 R27 2.63776 0.00012 0.00013 -0.00034 -0.00020 2.63756 R28 2.05458 0.00009 -0.00039 0.00028 -0.00011 2.05447 R29 2.64312 0.00010 0.00010 -0.00026 -0.00016 2.64296 R30 2.05451 0.00007 -0.00036 0.00029 -0.00007 2.05445 R31 2.63067 0.00005 0.00040 -0.00032 0.00008 2.63075 R32 2.05485 0.00009 -0.00039 0.00026 -0.00013 2.05473 R33 2.05485 0.00002 -0.00028 0.00025 -0.00003 2.05482 A1 2.09307 0.00024 -0.00109 0.00002 -0.00107 2.09200 A2 2.06160 -0.00001 -0.00020 0.00017 -0.00004 2.06156 A3 2.12851 -0.00023 0.00130 -0.00019 0.00111 2.12962 A4 2.00351 0.00005 -0.00090 -0.00026 -0.00114 2.00237 A5 2.11395 -0.00001 -0.00084 0.00017 -0.00066 2.11329 A6 2.16547 -0.00004 0.00168 0.00010 0.00180 2.16727 A7 2.26538 0.00013 -0.00542 -0.00089 -0.00638 2.25900 A8 1.99815 0.00008 0.00225 0.00062 0.00280 2.00095 A9 2.01690 -0.00021 0.00219 -0.00003 0.00210 2.01900 A10 2.32381 -0.00002 -0.00315 -0.00110 -0.00424 2.31957 A11 1.99346 -0.00015 0.00277 -0.00004 0.00273 1.99619 A12 1.96573 0.00017 0.00036 0.00109 0.00145 1.96718 A13 2.03267 0.00031 0.00190 0.00043 0.00224 2.03491 A14 2.17836 -0.00020 -0.00283 -0.00074 -0.00366 2.17470 A15 2.06970 -0.00011 -0.00032 0.00027 -0.00010 2.06960 A16 2.11271 0.00002 0.00011 -0.00031 -0.00020 2.11251 A17 2.08139 -0.00006 -0.00006 0.00019 0.00012 2.08151 A18 2.08896 0.00004 -0.00012 0.00008 -0.00005 2.08891 A19 2.09183 0.00004 -0.00032 0.00014 -0.00020 2.09164 A20 2.09267 -0.00006 0.00016 -0.00007 0.00010 2.09277 A21 2.09854 0.00003 0.00010 -0.00011 0.00000 2.09853 A22 2.08631 0.00001 0.00004 0.00014 0.00017 2.08648 A23 2.09841 -0.00001 0.00002 -0.00020 -0.00018 2.09823 A24 2.09847 0.00000 -0.00006 0.00007 0.00001 2.09848 A25 2.10915 -0.00005 -0.00025 -0.00016 -0.00043 2.10872 A26 2.09170 0.00006 0.00029 -0.00006 0.00020 2.09189 A27 2.08233 -0.00001 -0.00007 0.00020 0.00010 2.08243 A28 2.09580 0.00009 0.00040 -0.00013 0.00026 2.09606 A29 2.09124 -0.00002 -0.00051 -0.00018 -0.00073 2.09051 A30 2.09597 -0.00007 -0.00010 0.00028 0.00014 2.09612 A31 2.22691 0.00006 0.00026 -0.00001 0.00025 2.22716 A32 2.02254 -0.00015 0.00005 0.00009 0.00014 2.02268 A33 2.03373 0.00009 -0.00031 -0.00008 -0.00039 2.03334 A34 2.06599 -0.00001 0.00029 -0.00002 0.00027 2.06626 A35 2.15016 0.00013 -0.00069 0.00011 -0.00057 2.14959 A36 2.06703 -0.00012 0.00040 -0.00009 0.00031 2.06734 A37 2.11124 0.00005 -0.00016 0.00004 -0.00012 2.11111 A38 2.07852 -0.00005 0.00041 0.00016 0.00058 2.07909 A39 2.09343 0.00000 -0.00025 -0.00020 -0.00045 2.09298 A40 2.09467 0.00002 -0.00005 -0.00001 -0.00005 2.09461 A41 2.09185 -0.00005 -0.00019 0.00011 -0.00008 2.09177 A42 2.09667 0.00003 0.00023 -0.00010 0.00013 2.09680 A43 2.08767 -0.00001 0.00002 0.00003 0.00005 2.08771 A44 2.09861 0.00000 0.00002 -0.00006 -0.00004 2.09857 A45 2.09691 0.00001 -0.00004 0.00003 -0.00001 2.09691 A46 2.10168 0.00003 -0.00041 0.00011 -0.00030 2.10138 A47 2.09276 0.00004 0.00024 -0.00010 0.00014 2.09290 A48 2.08874 -0.00006 0.00017 -0.00001 0.00017 2.08890 A49 2.10409 0.00003 0.00019 -0.00007 0.00012 2.10421 A50 2.09653 0.00000 -0.00022 0.00023 0.00001 2.09654 A51 2.08257 -0.00004 0.00003 -0.00016 -0.00013 2.08244 D1 -3.12039 0.00000 0.00841 0.00263 0.01104 -3.10935 D2 -0.00209 0.00005 0.00723 0.00339 0.01062 0.00853 D3 0.02507 0.00000 0.00723 0.00186 0.00909 0.03417 D4 -3.13981 0.00005 0.00605 0.00262 0.00867 -3.13113 D5 -3.13725 0.00001 -0.00052 -0.00118 -0.00170 -3.13895 D6 0.00403 0.00001 -0.00007 -0.00157 -0.00164 0.00239 D7 0.00032 0.00001 0.00070 -0.00037 0.00032 0.00064 D8 -3.14159 0.00001 0.00115 -0.00076 0.00039 -3.14120 D9 3.11627 -0.00028 -0.06130 -0.03194 -0.09323 3.02304 D10 0.05897 -0.00020 -0.04593 -0.02734 -0.07327 -0.01430 D11 -0.00126 -0.00032 -0.06003 -0.03272 -0.09275 -0.09401 D12 -3.05856 -0.00025 -0.04467 -0.02813 -0.07279 -3.13135 D13 0.09482 -0.00007 0.01646 -0.00091 0.01554 0.11036 D14 -3.02401 -0.00016 0.01647 0.00216 0.01863 -3.00538 D15 -3.13181 -0.00013 0.00095 -0.00552 -0.00456 -3.13638 D16 0.03255 -0.00022 0.00097 -0.00245 -0.00148 0.03106 D17 -2.68899 0.00011 0.01446 0.01378 0.02825 -2.66074 D18 0.52913 0.00009 0.03467 0.01435 0.04902 0.57815 D19 0.43011 0.00020 0.01447 0.01074 0.02522 0.45533 D20 -2.63496 0.00017 0.03468 0.01131 0.04599 -2.58897 D21 -3.11830 -0.00002 0.00846 -0.00056 0.00794 -3.11036 D22 0.04072 0.00003 0.01323 0.00214 0.01541 0.05613 D23 -0.04826 0.00000 -0.01055 -0.00114 -0.01170 -0.05996 D24 3.11076 0.00005 -0.00578 0.00156 -0.00423 3.10653 D25 3.09483 0.00005 -0.01083 0.00065 -0.01013 3.08470 D26 -0.06698 0.00012 -0.02300 -0.00082 -0.02379 -0.09076 D27 0.03126 0.00000 0.00970 0.00123 0.01093 0.04219 D28 -3.13055 0.00007 -0.00246 -0.00025 -0.00272 -3.13327 D29 0.03660 0.00001 0.00904 0.00154 0.01059 0.04718 D30 -3.12284 -0.00001 0.00516 -0.00028 0.00487 -3.11797 D31 -3.12250 -0.00004 0.00424 -0.00117 0.00309 -3.11941 D32 0.00125 -0.00005 0.00036 -0.00299 -0.00262 -0.00137 D33 -0.00741 -0.00001 -0.00653 -0.00201 -0.00854 -0.01595 D34 3.13040 0.00003 -0.00338 0.00042 -0.00297 3.12744 D35 -3.13110 0.00000 -0.00263 -0.00018 -0.00281 -3.13391 D36 0.00671 0.00004 0.00051 0.00225 0.00277 0.00948 D37 -0.00919 0.00002 0.00585 0.00212 0.00796 -0.00123 D38 3.12596 0.00001 -0.00434 0.00026 -0.00407 3.12189 D39 3.13618 -0.00002 0.00270 -0.00031 0.00239 3.13857 D40 -0.01185 -0.00003 -0.00748 -0.00217 -0.00965 -0.02150 D41 -0.00311 -0.00001 -0.00753 -0.00174 -0.00927 -0.01238 D42 -3.12443 -0.00008 0.00467 -0.00025 0.00444 -3.11999 D43 -3.13830 0.00000 0.00260 0.00011 0.00270 -3.13559 D44 0.02357 -0.00007 0.01481 0.00160 0.01641 0.03998 D45 3.14088 0.00000 0.00029 -0.00015 0.00013 3.14102 D46 -0.00053 0.00000 0.00033 -0.00006 0.00027 -0.00026 D47 -0.00039 0.00000 -0.00017 0.00024 0.00007 -0.00032 D48 3.14138 0.00000 -0.00013 0.00034 0.00020 3.14159 D49 -3.14138 0.00000 0.00010 0.00010 0.00019 -3.14119 D50 0.00060 0.00000 0.00031 0.00000 0.00031 0.00091 D51 0.00004 0.00000 0.00006 0.00000 0.00006 0.00010 D52 -3.14116 0.00000 0.00027 -0.00009 0.00018 -3.14099 D53 3.14125 0.00000 -0.00008 -0.00008 -0.00016 3.14110 D54 -0.00034 0.00000 -0.00021 -0.00006 -0.00027 -0.00061 D55 -0.00015 0.00000 -0.00004 0.00001 -0.00002 -0.00018 D56 3.14144 0.00000 -0.00017 0.00004 -0.00013 3.14131 D57 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D58 -3.14151 0.00000 -0.00010 -0.00004 -0.00014 3.14153 D59 3.14132 0.00000 -0.00022 0.00009 -0.00013 3.14119 D60 -0.00032 0.00000 -0.00031 0.00006 -0.00025 -0.00057 D61 -0.00018 0.00000 -0.00008 0.00001 -0.00007 -0.00024 D62 -3.14155 0.00000 0.00007 -0.00003 0.00004 -3.14151 D63 3.14146 0.00000 0.00002 0.00003 0.00005 3.14152 D64 0.00009 0.00000 0.00017 0.00000 0.00017 0.00025 D65 0.00006 0.00000 0.00010 0.00001 0.00011 0.00017 D66 -3.14143 0.00000 0.00018 -0.00005 0.00013 -3.14130 D67 3.14144 0.00000 -0.00005 0.00004 0.00000 3.14143 D68 -0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00003 D69 0.00011 0.00000 -0.00004 -0.00002 -0.00006 0.00004 D70 -3.14148 0.00000 0.00009 -0.00004 0.00004 -3.14144 D71 -3.14159 0.00000 -0.00013 0.00004 -0.00009 3.14151 D72 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.335988 0.001800 NO RMS Displacement 0.082189 0.001200 NO Predicted change in Energy=-4.235082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052493 -0.132696 -0.085399 2 6 0 0.049448 -0.270965 1.397105 3 6 0 1.389642 -0.226058 2.026336 4 6 0 1.724036 -0.197784 3.341475 5 6 0 0.937955 -0.318984 4.575246 6 6 0 1.453998 0.323647 5.717217 7 6 0 0.802873 0.237819 6.945283 8 6 0 -0.349761 -0.541104 7.067775 9 6 0 -0.849562 -1.212431 5.949360 10 6 0 -0.213004 -1.113107 4.713271 11 1 0 -0.621526 -1.621928 3.850057 12 1 0 -1.736051 -1.834976 6.043123 13 1 0 -0.855564 -0.623024 8.026825 14 1 0 1.205690 0.759382 7.810061 15 1 0 2.364198 0.915008 5.629561 16 1 0 2.786476 -0.031551 3.532970 17 1 0 2.215992 -0.111374 1.326852 18 8 0 -1.009872 -0.385992 2.025666 19 6 0 -1.115325 -0.121910 -0.761687 20 6 0 -1.309081 0.000913 -2.205950 21 6 0 -2.621806 -0.011192 -2.707372 22 6 0 -2.868213 0.101852 -4.074879 23 6 0 -1.803206 0.229257 -4.967968 24 6 0 -0.491725 0.242899 -4.482284 25 6 0 -0.244954 0.130150 -3.116845 26 1 0 0.781592 0.142951 -2.758524 27 1 0 0.341556 0.342198 -5.173686 28 1 0 -1.991138 0.317740 -6.035105 29 1 0 -3.891041 0.090336 -4.443175 30 1 0 -3.453569 -0.110106 -2.012176 31 1 0 -2.017877 -0.216386 -0.155573 32 1 0 1.011714 -0.044647 -0.589927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488942 0.000000 3 C 2.501221 1.481238 0.000000 4 C 3.813365 2.567133 1.357280 0.000000 5 C 4.747669 3.300353 2.590289 1.467925 0.000000 6 C 5.986887 4.581450 3.732147 2.447235 1.408323 7 C 7.080314 5.622169 4.975492 3.745093 2.438309 8 C 7.176107 5.691119 5.342367 4.278296 2.814294 9 C 6.196599 4.734723 4.623535 3.801839 2.425212 10 C 4.904990 3.431477 3.251914 2.543966 1.405129 11 H 4.261447 2.879632 3.052738 2.790789 2.157671 12 H 6.607226 5.217243 5.337898 4.685243 3.406348 13 H 8.177602 6.700461 6.419065 5.365414 3.901608 14 H 8.028945 6.597311 5.869958 4.599251 3.420319 15 H 6.253193 4.967723 3.903206 2.623633 2.160668 16 H 4.536242 3.480023 2.063717 1.092284 2.141492 17 H 2.583725 2.173550 1.088708 2.075619 3.496934 18 O 2.376841 1.237125 2.404838 3.039905 3.209186 19 C 1.349549 2.457498 3.749504 4.990357 5.721682 20 C 2.523583 3.860250 5.024626 6.325599 7.150953 21 C 3.747183 4.904061 6.208532 7.450483 8.111914 22 C 4.949898 6.212435 7.447260 8.728163 9.459845 23 C 5.235849 6.648061 7.702070 9.037181 9.944218 24 C 4.446329 5.926563 6.791288 8.143402 9.186868 25 C 3.057324 4.541290 5.408429 6.759760 7.795464 26 H 2.784450 4.239884 4.837435 6.181770 7.349967 27 H 5.118568 6.605800 7.298062 8.643540 9.789511 28 H 6.307006 7.729704 8.758552 10.098937 11.025632 29 H 5.881447 7.054564 8.357050 9.602753 10.238098 30 H 4.000681 4.890828 6.307116 7.448278 7.919800 31 H 2.073249 2.586044 4.046234 5.121680 5.579258 32 H 1.087384 2.219341 2.649637 3.998347 5.172979 6 7 8 9 10 6 C 0.000000 7 C 1.392651 0.000000 8 C 2.413576 1.396528 0.000000 9 C 2.778455 2.413634 1.396902 0.000000 10 C 2.418897 2.799801 2.426846 1.393911 0.000000 11 H 3.402844 3.881752 3.405253 2.150991 1.082094 12 H 3.865525 3.399487 2.155416 1.087298 2.146923 13 H 3.400669 2.158980 1.087347 2.159467 3.410675 14 H 2.152096 1.087258 2.159092 3.402105 3.887032 15 H 1.088970 2.151150 3.399161 3.867366 3.405114 16 H 2.583137 3.956150 4.752944 4.522631 3.399964 17 H 4.477185 5.803931 6.302853 5.654868 4.286179 18 O 4.494640 5.279945 5.087501 4.012988 2.896017 19 C 6.983991 7.950237 7.877962 6.804264 5.636649 20 C 8.397341 9.394761 9.338954 8.257872 7.093521 21 C 9.364720 10.245203 10.049701 8.917557 7.879244 22 C 10.705878 11.616339 11.441797 10.309590 9.260553 23 C 11.171010 12.194969 12.147636 11.053323 9.902377 24 C 10.383746 11.500665 11.577508 10.538749 9.299176 25 C 8.998029 10.117112 10.207255 9.184996 7.928268 26 H 8.504291 9.704294 9.914840 8.962419 7.641637 27 H 10.947585 12.128195 12.292742 11.294148 10.008864 28 H 12.246880 13.277928 13.233186 12.135568 10.988024 29 H 11.482919 12.318748 12.059907 10.906538 9.940660 30 H 9.166016 9.923427 9.605461 8.448788 7.532523 31 H 6.843626 7.654090 7.420567 6.295020 5.269470 32 H 6.333350 7.543394 7.793619 6.898575 5.546661 11 12 13 14 15 11 H 0.000000 12 H 2.469230 0.000000 13 H 4.300927 2.485791 0.000000 14 H 4.969003 4.301930 2.491345 0.000000 15 H 4.303165 4.954340 4.298754 2.474054 0.000000 16 H 3.774165 5.477816 5.814553 4.627954 2.338799 17 H 4.086545 6.390045 7.388226 6.618982 4.425915 18 O 2.237577 4.332073 6.007820 6.299192 5.105390 19 C 4.874636 7.044525 8.806619 8.924049 7.350532 20 C 6.307263 8.461679 10.261806 10.354701 8.701941 21 C 7.042405 8.982311 10.895730 11.218730 9.758203 22 C 8.415677 10.363738 12.289322 12.580971 11.055112 23 C 9.087399 11.203111 13.057146 13.138208 11.408117 24 C 8.539457 10.800468 12.544322 12.419731 10.528885 25 C 7.193699 9.486312 11.185772 11.040724 9.160966 26 H 6.982613 9.365881 10.935755 10.595038 8.570920 27 H 9.285109 11.613498 13.289779 13.019157 11.005877 28 H 10.166345 12.271221 14.139040 14.216307 12.465557 29 H 9.077404 10.877190 12.853945 13.287817 11.885626 30 H 6.683700 8.415039 10.382401 10.906009 9.658851 31 H 4.468827 6.412729 8.274537 8.648401 7.345094 32 H 4.986858 7.399517 8.835704 8.440610 6.436783 16 17 18 19 20 16 H 0.000000 17 H 2.280084 0.000000 18 O 4.099982 3.312092 0.000000 19 C 5.803129 3.931893 2.801820 0.000000 20 C 7.050521 4.991937 4.259788 1.462369 0.000000 21 C 8.257833 6.299943 5.014026 2.463216 1.405282 22 C 9.480120 7.421139 6.395942 3.754987 2.435976 23 C 9.664324 7.476279 7.065326 4.276599 2.815145 24 C 8.664077 6.418980 6.558765 3.790093 2.430704 25 C 7.309977 5.085375 5.224646 2.523460 1.406697 26 H 6.605521 4.337336 5.135912 2.766912 2.167123 27 H 9.051143 6.780577 7.361201 4.669436 3.412994 28 H 10.700265 8.490141 8.150715 5.363700 3.902308 29 H 10.403028 8.404151 7.097459 4.615517 3.417556 30 H 8.348232 6.579744 4.727783 2.651649 2.156085 31 H 6.059813 4.487122 2.408868 1.091284 2.180289 32 H 4.488679 2.264681 3.323349 2.135361 2.828372 21 22 23 24 25 21 C 0.000000 22 C 1.394120 0.000000 23 C 2.416240 1.395736 0.000000 24 C 2.784262 2.415278 1.398592 0.000000 25 C 2.416003 2.792869 2.421699 1.392132 0.000000 26 H 3.407270 3.880149 3.401511 2.145384 1.087361 27 H 3.871575 3.401141 2.157563 1.087315 2.149314 28 H 3.402903 2.158323 1.087166 2.159883 3.405964 29 H 2.152737 1.087176 2.157258 3.402963 3.880037 30 H 1.088536 2.154602 3.402289 3.872798 3.401944 31 H 2.630306 4.023096 4.837750 4.610912 3.468786 32 H 4.205610 5.217296 5.212105 4.182517 2.827558 26 27 28 29 30 26 H 0.000000 27 H 2.462993 0.000000 28 H 4.295878 2.486785 0.000000 29 H 4.967325 4.302552 2.489094 0.000000 30 H 4.307860 4.960110 4.301827 2.478168 0.000000 31 H 3.839467 5.573185 5.903804 4.688960 2.349357 32 H 2.188826 4.648613 6.228836 6.237206 4.686771 31 32 31 H 0.000000 32 H 3.065384 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160506 0.653033 0.139771 2 6 0 -0.294198 0.335602 0.144350 3 6 0 -1.184365 1.510785 0.287927 4 6 0 -2.537211 1.582741 0.205237 5 6 0 -3.585860 0.564081 0.073059 6 6 0 -4.776810 0.964218 -0.563259 7 6 0 -5.846092 0.083317 -0.705127 8 6 0 -5.765486 -1.200662 -0.161812 9 6 0 -4.602332 -1.595356 0.503488 10 6 0 -3.521528 -0.724268 0.630201 11 1 0 -2.618609 -1.048967 1.130435 12 1 0 -4.541062 -2.587361 0.944385 13 1 0 -6.601826 -1.888919 -0.257526 14 1 0 -6.748729 0.404716 -1.219012 15 1 0 -4.850497 1.971744 -0.969851 16 1 0 -2.936164 2.599478 0.218113 17 1 0 -0.666413 2.463272 0.386823 18 8 0 -0.694616 -0.827171 0.009805 19 6 0 2.063698 -0.336430 -0.022983 20 6 0 3.521036 -0.218632 -0.051459 21 6 0 4.282255 -1.385789 -0.233420 22 6 0 5.675020 -1.335405 -0.268605 23 6 0 6.333334 -0.113447 -0.121902 24 6 0 5.587826 1.055865 0.059713 25 6 0 4.197021 1.006290 0.094855 26 1 0 3.634929 1.926205 0.236852 27 1 0 6.095685 2.010443 0.174225 28 1 0 7.419293 -0.069893 -0.148833 29 1 0 6.246150 -2.249561 -0.410310 30 1 0 3.770392 -2.339568 -0.348369 31 1 0 1.653756 -1.340123 -0.147277 32 1 0 1.459137 1.690250 0.271700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7136361 0.1271300 0.1198783 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.1605568361 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001791 0.000360 0.000585 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.745100244 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10894724D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1428126872 words. Actual scratch disk usage= 1413930648 words. GetIJB would need an additional 58462690 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174207638D+00 E2= -0.3119953198D+00 alpha-beta T2 = 0.6119378913D+00 E2= -0.1695813639D+01 beta-beta T2 = 0.1174207638D+00 E2= -0.3119953198D+00 ANorm= 0.1358962626D+01 E2 = -0.2319804278D+01 EUMP2 = -0.72906490452215D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=7.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.25D-04 Max=9.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.13D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.40D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.72D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.80D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.13D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.73D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.31D-09 Max=2.01D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.12D-09 Max=7.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.04D-10 Max=3.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.71D-10 Max=8.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.72D-11 Max=1.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.80D-11 Max=6.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123187 0.000014748 0.002026670 2 6 0.002294141 0.000151752 -0.002593241 3 6 -0.000900275 0.000190794 0.000057885 4 6 -0.000243774 0.000384612 0.000389670 5 6 0.001240076 -0.000299995 -0.000163483 6 6 -0.000118897 0.000348799 0.000166001 7 6 -0.000122366 -0.000029154 -0.000039642 8 6 0.000030864 0.000067147 0.000081835 9 6 0.000185648 -0.000393303 -0.000008956 10 6 -0.001072212 0.000544611 -0.000178285 11 1 0.000317291 -0.000436929 0.000024770 12 1 -0.000234277 0.000095217 -0.000064533 13 1 -0.000092419 0.000075192 0.000077100 14 1 0.000173368 -0.000052096 0.000118180 15 1 0.000010597 0.000124243 -0.000108554 16 1 0.000189257 -0.000487958 -0.000228406 17 1 0.000208856 0.000071860 -0.000034452 18 8 -0.001709042 -0.000439769 0.001206628 19 6 -0.000503725 0.000082526 -0.001188094 20 6 0.000403754 -0.000126510 0.001315229 21 6 -0.000547264 0.000028763 -0.000436078 22 6 -0.000001735 -0.000020661 0.000152757 23 6 0.000006904 0.000017499 -0.000128900 24 6 -0.000020871 -0.000010119 0.000103842 25 6 0.000370904 0.000055431 -0.000471692 26 1 0.000032105 0.000009582 -0.000002164 27 1 0.000135340 0.000006717 -0.000046477 28 1 -0.000022918 0.000006373 -0.000101933 29 1 -0.000134841 0.000003565 -0.000017294 30 1 -0.000016832 -0.000022019 0.000106269 31 1 0.000040249 -0.000006257 0.000152198 32 1 -0.000021097 0.000045338 -0.000166848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593241 RMS 0.000567006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117366 RMS 0.000261318 Search for a local minimum. Step number 9 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= -7.13D-05 DEPred=-4.24D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 7.1352D-01 5.7793D-01 Trust test= 1.68D+00 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00119 0.01608 0.02548 0.02665 0.02698 Eigenvalues --- 0.02731 0.02745 0.02753 0.02753 0.02766 Eigenvalues --- 0.02774 0.02776 0.02788 0.02799 0.02806 Eigenvalues --- 0.02809 0.02836 0.02840 0.02853 0.02859 Eigenvalues --- 0.02865 0.02868 0.02872 0.02876 0.02881 Eigenvalues --- 0.02889 0.03047 0.04239 0.05194 0.15675 Eigenvalues --- 0.15980 0.15987 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16097 0.16496 0.21788 0.21992 Eigenvalues --- 0.22000 0.22001 0.22027 0.22105 0.22705 Eigenvalues --- 0.23101 0.23556 0.24500 0.24969 0.25035 Eigenvalues --- 0.25787 0.33039 0.33071 0.33161 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33328 0.33546 0.33611 0.33837 0.36535 Eigenvalues --- 0.44321 0.48843 0.50096 0.50204 0.50840 Eigenvalues --- 0.51166 0.53039 0.53961 0.55074 0.55486 Eigenvalues --- 0.55654 0.56043 0.56412 0.56611 0.57075 Eigenvalues --- 0.57167 0.58438 0.61529 0.71779 1.19940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.56233139D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.90577 -4.92177 3.01842 0.17078 -0.17321 Iteration 1 RMS(Cart)= 0.13381804 RMS(Int)= 0.00274868 Iteration 2 RMS(Cart)= 0.00811897 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00001008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81369 -0.00128 0.00175 -0.00028 0.00148 2.81517 R2 2.55028 0.00051 -0.00018 -0.00004 -0.00021 2.55006 R3 2.05486 0.00006 0.00014 -0.00020 -0.00006 2.05480 R4 2.79913 -0.00034 -0.00075 -0.00010 -0.00086 2.79828 R5 2.33783 0.00212 -0.00090 -0.00006 -0.00096 2.33687 R6 2.56489 0.00013 -0.00046 0.00056 0.00010 2.56499 R7 2.05736 0.00019 0.00000 -0.00013 -0.00013 2.05723 R8 2.77398 -0.00025 -0.00041 0.00034 -0.00007 2.77390 R9 2.06412 0.00007 0.00028 -0.00020 0.00008 2.06420 R10 2.66134 0.00019 -0.00039 0.00014 -0.00025 2.66109 R11 2.65531 0.00058 -0.00067 -0.00016 -0.00084 2.65447 R12 2.63173 0.00013 -0.00072 0.00015 -0.00056 2.63117 R13 2.05785 0.00009 0.00042 -0.00034 0.00008 2.05794 R14 2.63906 0.00015 0.00009 0.00026 0.00035 2.63941 R15 2.05462 0.00013 0.00027 -0.00015 0.00011 2.05473 R16 2.63976 0.00025 -0.00087 -0.00009 -0.00096 2.63880 R17 2.05479 0.00011 0.00038 -0.00031 0.00007 2.05486 R18 2.63411 0.00006 0.00020 0.00040 0.00059 2.63470 R19 2.05470 0.00013 0.00023 -0.00013 0.00010 2.05480 R20 2.04486 0.00007 0.00024 -0.00024 0.00000 2.04486 R21 2.76348 -0.00050 -0.00015 -0.00002 -0.00017 2.76331 R22 2.06223 0.00005 0.00029 -0.00031 -0.00002 2.06221 R23 2.65560 0.00062 -0.00057 -0.00003 -0.00061 2.65499 R24 2.65827 0.00059 -0.00048 0.00002 -0.00046 2.65781 R25 2.63450 0.00000 -0.00023 0.00014 -0.00009 2.63442 R26 2.05704 0.00008 0.00026 -0.00018 0.00008 2.05711 R27 2.63756 0.00022 -0.00051 0.00018 -0.00033 2.63723 R28 2.05447 0.00013 0.00030 -0.00021 0.00009 2.05456 R29 2.64296 0.00020 -0.00040 0.00009 -0.00031 2.64264 R30 2.05445 0.00010 0.00033 -0.00024 0.00009 2.05454 R31 2.63075 0.00004 -0.00031 0.00015 -0.00016 2.63059 R32 2.05473 0.00013 0.00027 -0.00017 0.00010 2.05483 R33 2.05482 0.00003 0.00029 -0.00028 0.00001 2.05482 A1 2.09200 0.00036 -0.00048 -0.00007 -0.00054 2.09146 A2 2.06156 -0.00002 0.00020 -0.00012 0.00008 2.06164 A3 2.12962 -0.00034 0.00028 0.00019 0.00047 2.13009 A4 2.00237 0.00014 -0.00102 -0.00039 -0.00142 2.00095 A5 2.11329 0.00013 -0.00025 -0.00036 -0.00062 2.11266 A6 2.16727 -0.00027 0.00130 0.00078 0.00207 2.16933 A7 2.25900 0.00030 -0.00545 -0.00142 -0.00693 2.25207 A8 2.00095 -0.00001 0.00272 0.00022 0.00288 2.00382 A9 2.01900 -0.00029 0.00108 0.00099 0.00201 2.02101 A10 2.31957 -0.00016 -0.00424 -0.00149 -0.00575 2.31382 A11 1.99619 -0.00016 0.00166 0.00115 0.00279 1.99899 A12 1.96718 0.00033 0.00250 0.00026 0.00275 1.96993 A13 2.03491 0.00026 0.00220 0.00064 0.00287 2.03778 A14 2.17470 -0.00020 -0.00367 -0.00067 -0.00431 2.17040 A15 2.06960 -0.00004 0.00009 0.00008 0.00018 2.06978 A16 2.11251 -0.00004 -0.00048 -0.00002 -0.00052 2.11199 A17 2.08151 -0.00006 0.00023 -0.00014 0.00008 2.08158 A18 2.08891 0.00010 0.00008 0.00015 0.00021 2.08912 A19 2.09164 0.00008 0.00004 -0.00007 -0.00004 2.09160 A20 2.09277 -0.00009 -0.00008 0.00014 0.00005 2.09283 A21 2.09853 0.00000 -0.00008 -0.00009 -0.00018 2.09835 A22 2.08648 0.00004 0.00027 0.00005 0.00031 2.08679 A23 2.09823 -0.00003 -0.00036 -0.00003 -0.00040 2.09782 A24 2.09848 -0.00001 0.00009 -0.00002 0.00006 2.09854 A25 2.10872 -0.00005 -0.00054 -0.00003 -0.00058 2.10813 A26 2.09189 0.00005 0.00010 0.00003 0.00012 2.09201 A27 2.08243 0.00000 0.00025 -0.00001 0.00024 2.08266 A28 2.09606 0.00001 0.00012 -0.00002 0.00008 2.09615 A29 2.09051 -0.00006 -0.00077 -0.00078 -0.00154 2.08896 A30 2.09612 0.00006 0.00029 0.00083 0.00113 2.09725 A31 2.22716 0.00003 0.00022 0.00000 0.00021 2.22737 A32 2.02268 -0.00017 0.00002 -0.00005 -0.00003 2.02265 A33 2.03334 0.00014 -0.00024 0.00006 -0.00018 2.03316 A34 2.06626 -0.00004 0.00015 -0.00004 0.00012 2.06638 A35 2.14959 0.00024 -0.00016 0.00009 -0.00007 2.14952 A36 2.06734 -0.00021 0.00000 -0.00006 -0.00005 2.06729 A37 2.11111 0.00006 0.00002 0.00001 0.00003 2.11114 A38 2.07909 -0.00010 0.00054 -0.00023 0.00032 2.07941 A39 2.09298 0.00004 -0.00056 0.00021 -0.00035 2.09263 A40 2.09461 0.00004 -0.00004 0.00005 0.00002 2.09463 A41 2.09177 -0.00005 0.00002 -0.00009 -0.00007 2.09170 A42 2.09680 0.00001 0.00002 0.00003 0.00005 2.09685 A43 2.08771 0.00002 0.00004 -0.00007 -0.00003 2.08768 A44 2.09857 -0.00001 -0.00009 0.00011 0.00002 2.09858 A45 2.09691 0.00000 0.00005 -0.00003 0.00002 2.09692 A46 2.10138 0.00009 -0.00007 -0.00006 -0.00013 2.10125 A47 2.09290 0.00001 0.00003 0.00002 0.00005 2.09295 A48 2.08890 -0.00010 0.00004 0.00004 0.00008 2.08898 A49 2.10421 0.00001 0.00004 0.00013 0.00017 2.10438 A50 2.09654 0.00001 0.00029 -0.00019 0.00010 2.09665 A51 2.08244 -0.00002 -0.00034 0.00006 -0.00027 2.08216 D1 -3.10935 -0.00002 0.01126 0.00168 0.01294 -3.09641 D2 0.00853 -0.00003 0.01092 0.00304 0.01396 0.02249 D3 0.03417 -0.00002 0.00903 0.00085 0.00988 0.04405 D4 -3.13113 -0.00003 0.00869 0.00221 0.01090 -3.12024 D5 -3.13895 0.00001 -0.00241 -0.00046 -0.00287 3.14137 D6 0.00239 0.00000 -0.00283 0.00003 -0.00281 -0.00042 D7 0.00064 0.00001 -0.00009 0.00040 0.00031 0.00096 D8 -3.14120 0.00000 -0.00052 0.00089 0.00037 -3.14083 D9 3.02304 -0.00024 -0.10395 -0.03973 -0.14368 2.87935 D10 -0.01430 -0.00028 -0.08419 -0.03712 -0.12130 -0.13561 D11 -0.09401 -0.00024 -0.10358 -0.04111 -0.14469 -0.23871 D12 -3.13135 -0.00027 -0.08381 -0.03850 -0.12231 3.02952 D13 0.11036 -0.00034 0.00943 -0.00394 0.00548 0.11584 D14 -3.00538 -0.00038 0.01444 0.00021 0.01465 -2.99073 D15 -3.13638 -0.00029 -0.01044 -0.00661 -0.01705 3.12976 D16 0.03106 -0.00033 -0.00542 -0.00246 -0.00788 0.02319 D17 -2.66074 0.00024 0.03650 0.01658 0.05308 -2.60767 D18 0.57815 -0.00005 0.05140 0.01597 0.06737 0.64552 D19 0.45533 0.00027 0.03154 0.01249 0.04403 0.49935 D20 -2.58897 -0.00002 0.04644 0.01188 0.05832 -2.53065 D21 -3.11036 -0.00014 0.00473 -0.00101 0.00374 -3.10662 D22 0.05613 -0.00012 0.01335 -0.00051 0.01285 0.06898 D23 -0.05996 0.00012 -0.00948 -0.00049 -0.00997 -0.06992 D24 3.10653 0.00013 -0.00087 0.00002 -0.00086 3.10568 D25 3.08470 0.00020 -0.00600 0.00111 -0.00488 3.07982 D26 -0.09076 0.00042 -0.01660 0.00192 -0.01467 -0.10543 D27 0.04219 -0.00011 0.00906 0.00046 0.00952 0.05172 D28 -3.13327 0.00012 -0.00155 0.00127 -0.00027 -3.13354 D29 0.04718 -0.00009 0.00918 0.00032 0.00949 0.05668 D30 -3.11797 -0.00008 0.00301 -0.00058 0.00243 -3.11554 D31 -3.11941 -0.00011 0.00053 -0.00019 0.00034 -3.11907 D32 -0.00137 -0.00010 -0.00564 -0.00109 -0.00673 -0.00810 D33 -0.01595 0.00005 -0.00829 -0.00013 -0.00843 -0.02438 D34 3.12744 0.00007 -0.00139 -0.00004 -0.00144 3.12600 D35 -3.13391 0.00004 -0.00211 0.00077 -0.00134 -3.13525 D36 0.00948 0.00007 0.00479 0.00085 0.00564 0.01512 D37 -0.00123 -0.00004 0.00802 0.00011 0.00814 0.00691 D38 3.12189 0.00007 -0.00250 -0.00047 -0.00296 3.11893 D39 3.13857 -0.00007 0.00113 0.00003 0.00115 3.13972 D40 -0.02150 0.00004 -0.00940 -0.00055 -0.00995 -0.03145 D41 -0.01238 0.00007 -0.00850 -0.00028 -0.00878 -0.02115 D42 -3.11999 -0.00015 0.00216 -0.00106 0.00111 -3.11888 D43 -3.13559 -0.00004 0.00197 0.00029 0.00227 -3.13333 D44 0.03998 -0.00026 0.01263 -0.00048 0.01216 0.05214 D45 3.14102 0.00000 -0.00009 0.00021 0.00012 3.14114 D46 -0.00026 -0.00001 0.00009 0.00007 0.00016 -0.00010 D47 -0.00032 0.00000 0.00034 -0.00027 0.00006 -0.00026 D48 3.14159 0.00000 0.00052 -0.00042 0.00010 -3.14150 D49 -3.14119 -0.00001 0.00021 -0.00002 0.00019 -3.14100 D50 0.00091 -0.00001 0.00018 -0.00003 0.00015 0.00106 D51 0.00010 0.00000 0.00004 0.00011 0.00015 0.00025 D52 -3.14099 0.00000 0.00001 0.00011 0.00011 -3.14087 D53 3.14110 0.00000 -0.00018 0.00002 -0.00016 3.14093 D54 -0.00061 0.00000 -0.00026 -0.00012 -0.00038 -0.00098 D55 -0.00018 0.00000 0.00000 -0.00013 -0.00013 -0.00030 D56 3.14131 0.00000 -0.00008 -0.00027 -0.00034 3.14096 D57 0.00011 0.00000 -0.00001 -0.00005 -0.00007 0.00004 D58 3.14153 0.00000 -0.00013 0.00001 -0.00011 3.14142 D59 3.14119 0.00000 0.00002 -0.00004 -0.00003 3.14116 D60 -0.00057 0.00001 -0.00010 0.00002 -0.00007 -0.00064 D61 -0.00024 0.00000 -0.00005 0.00000 -0.00005 -0.00029 D62 -3.14151 0.00000 0.00000 0.00007 0.00006 -3.14145 D63 3.14152 0.00000 0.00007 -0.00007 0.00000 3.14152 D64 0.00025 0.00000 0.00011 0.00000 0.00011 0.00036 D65 0.00017 0.00000 0.00008 -0.00001 0.00007 0.00024 D66 -3.14130 0.00000 0.00004 0.00009 0.00013 -3.14116 D67 3.14143 0.00000 0.00004 -0.00008 -0.00004 3.14140 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 0.00004 0.00000 -0.00006 0.00007 0.00002 0.00006 D70 -3.14144 0.00001 0.00001 0.00021 0.00023 -3.14121 D71 3.14151 0.00000 -0.00002 -0.00002 -0.00004 3.14146 D72 0.00003 0.00000 0.00005 0.00012 0.00017 0.00019 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.564841 0.001800 NO RMS Displacement 0.136318 0.001200 NO Predicted change in Energy=-2.539856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073832 -0.251188 -0.085187 2 6 0 0.080249 -0.484343 1.386163 3 6 0 1.419359 -0.423032 2.015246 4 6 0 1.742441 -0.314278 3.329075 5 6 0 0.936933 -0.346725 4.555775 6 6 0 1.407772 0.413415 5.643660 7 6 0 0.735476 0.413628 6.862948 8 6 0 -0.385163 -0.401267 7.038805 9 6 0 -0.838340 -1.187923 5.977810 10 6 0 -0.180722 -1.175492 4.748483 11 1 0 -0.552921 -1.773026 3.926686 12 1 0 -1.697475 -1.840015 6.115660 13 1 0 -0.905936 -0.416538 7.993252 14 1 0 1.101131 1.026079 7.683595 15 1 0 2.293661 1.033764 5.515914 16 1 0 2.803396 -0.140540 3.522379 17 1 0 2.249843 -0.347934 1.315392 18 8 0 -0.971611 -0.684893 2.004702 19 6 0 -1.096531 -0.231521 -0.756633 20 6 0 -1.300390 -0.018972 -2.188947 21 6 0 -2.614000 -0.038117 -2.686918 22 6 0 -2.869713 0.157751 -4.043269 23 6 0 -1.813159 0.376833 -4.928304 24 6 0 -0.500766 0.398657 -4.445867 25 6 0 -0.244913 0.203188 -3.091567 26 1 0 0.782346 0.224081 -2.735664 27 1 0 0.326141 0.569346 -5.131041 28 1 0 -2.008381 0.530151 -5.986801 29 1 0 -3.893377 0.139143 -4.409090 30 1 0 -3.439581 -0.208452 -1.998149 31 1 0 -1.993155 -0.393897 -0.156150 32 1 0 1.027942 -0.099945 -0.584326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489722 0.000000 3 C 2.500358 1.480784 0.000000 4 C 3.800713 2.562560 1.357335 0.000000 5 C 4.721504 3.286227 2.587054 1.467886 0.000000 6 C 5.919526 4.549129 3.723597 2.449254 1.408189 7 C 7.011158 5.588457 4.966681 3.745942 2.437574 8 C 7.140340 5.672378 5.337876 4.277424 2.813600 9 C 6.202375 4.735193 4.624303 3.799932 2.425158 10 C 4.927830 3.442527 3.255311 2.540663 1.404687 11 H 4.336350 2.918195 3.060388 2.784559 2.156328 12 H 6.641717 5.231280 5.341900 4.682515 3.406355 13 H 8.139315 6.680627 6.414327 5.364597 3.900933 14 H 7.939818 6.556007 5.859298 4.601051 3.419767 15 H 6.160443 4.925310 3.891187 2.627417 2.160631 16 H 4.525184 3.478095 2.065626 1.092327 2.143387 17 H 2.589595 2.175029 1.088641 2.076899 3.496258 18 O 2.376697 1.236617 2.405291 3.042598 3.203884 19 C 1.349436 2.457703 3.748292 4.975904 5.689458 20 C 2.523533 3.860588 5.023498 6.308295 7.113671 21 C 3.746845 4.903885 6.206971 7.432834 8.072234 22 C 4.949556 6.212350 7.445741 8.708975 9.417463 23 C 5.235545 6.648241 7.700769 9.016886 9.901227 24 C 4.446121 5.927043 6.790289 8.123422 9.146154 25 C 3.057185 4.541860 5.407540 6.741068 7.757642 26 H 2.784403 4.240785 4.836908 6.163820 7.315381 27 H 5.118357 6.606411 7.297216 8.623240 9.749188 28 H 6.306755 7.729953 8.757324 10.078060 10.981335 29 H 5.881093 7.054318 8.355436 9.583697 10.194939 30 H 4.000666 4.890694 6.305766 7.432622 7.882063 31 H 2.073123 2.585714 4.044881 5.109581 5.548863 32 H 1.087354 2.220070 2.648654 3.983862 5.146827 6 7 8 9 10 6 C 0.000000 7 C 1.392353 0.000000 8 C 2.413452 1.396714 0.000000 9 C 2.778662 2.413573 1.396391 0.000000 10 C 2.418529 2.799229 2.426272 1.394223 0.000000 11 H 3.401888 3.881116 3.405165 2.151957 1.082095 12 H 3.865655 3.399499 2.155076 1.087354 2.147394 13 H 3.400389 2.158933 1.087385 2.159077 3.410347 14 H 2.151910 1.087318 2.159199 3.401919 3.886508 15 H 1.089013 2.151049 3.399207 3.867644 3.404752 16 H 2.598936 3.967720 4.753961 4.515351 3.388130 17 H 4.474667 5.800747 6.301076 5.655139 4.287029 18 O 4.484391 5.265307 5.076077 4.007042 2.897331 19 C 6.902987 7.863236 7.829669 6.806915 5.660044 20 C 8.298845 9.288094 9.280905 8.262920 7.121736 21 C 9.261591 10.130301 9.984452 8.919223 7.905673 22 C 10.592396 11.489493 11.370922 10.313066 9.289947 23 C 11.051795 12.063603 12.077098 11.060834 9.935531 24 C 10.268461 11.376195 11.513077 10.549134 9.333620 25 C 8.892680 10.004890 10.149358 9.194615 7.960607 26 H 8.404765 9.600598 9.863791 8.974687 7.674553 27 H 10.829978 12.001982 12.229194 11.307103 10.045217 28 H 12.122350 13.139954 13.159362 12.143834 11.022518 29 H 11.368167 12.188539 11.985572 10.907889 9.968612 30 H 9.070877 9.815148 9.541131 8.446404 7.554626 31 H 6.771696 7.573986 7.372454 6.292022 5.286893 32 H 6.260641 7.470689 7.758852 6.908569 5.572839 11 12 13 14 15 11 H 0.000000 12 H 2.471052 0.000000 13 H 4.301353 2.485593 0.000000 14 H 4.968424 4.301756 2.491053 0.000000 15 H 4.301946 4.954540 4.298604 2.474071 0.000000 16 H 3.754109 5.465452 5.815843 4.644828 2.369178 17 H 4.087203 6.391416 7.386302 6.615245 4.422148 18 O 2.247967 4.331415 5.994919 6.282795 5.093564 19 C 4.960365 7.083558 8.753916 8.811851 7.241491 20 C 6.405964 8.511190 10.197589 10.214035 8.566815 21 C 7.141268 9.031735 10.822510 11.067169 9.618758 22 C 8.521479 10.419647 12.209179 12.411323 10.899807 23 C 9.198963 11.264854 12.977638 12.960501 11.241850 24 C 8.649772 10.862302 12.472385 12.250860 10.365773 25 C 7.297682 9.542412 11.121790 10.890045 9.012377 26 H 7.082250 9.421037 10.879812 10.454940 8.427822 27 H 9.396907 11.678541 13.218814 12.846171 10.837180 28 H 10.281061 12.336285 14.055372 14.028355 12.291202 29 H 9.181514 10.932036 12.769169 13.113535 11.729684 30 H 6.773800 8.457590 10.309740 10.764678 9.532801 31 H 4.543767 6.443158 8.221637 8.547078 7.251711 32 H 5.064341 7.439459 8.798577 8.344567 6.332477 16 17 18 19 20 16 H 0.000000 17 H 2.284781 0.000000 18 O 4.104917 3.311564 0.000000 19 C 5.790307 3.937646 2.801093 0.000000 20 C 7.033852 4.999276 4.258901 1.462278 0.000000 21 C 8.240997 6.306460 5.012690 2.462949 1.404960 22 C 9.461087 7.428379 6.394591 3.754688 2.435676 23 C 9.643355 7.484451 7.064137 4.276270 2.814902 24 C 8.642983 6.427702 6.557867 3.789790 2.430535 25 C 7.290721 5.093999 5.223862 2.523121 1.406453 26 H 6.586402 4.346470 5.135530 2.766643 2.166971 27 H 9.028976 6.789590 7.360442 4.669135 3.412864 28 H 10.678368 8.498560 8.149561 5.363420 3.902113 29 H 10.384277 8.411070 7.095948 4.615212 3.417254 30 H 8.334003 6.585481 4.726594 2.651750 2.156026 31 H 6.050014 4.491167 2.407802 1.091275 2.180081 32 H 4.474250 2.272327 3.323168 2.135506 2.828868 21 22 23 24 25 21 C 0.000000 22 C 1.394074 0.000000 23 C 2.416059 1.395561 0.000000 24 C 2.783960 2.414960 1.398427 0.000000 25 C 2.415480 2.792378 2.421394 1.392048 0.000000 26 H 3.406800 3.879660 3.401124 2.145145 1.087366 27 H 3.871327 3.400903 2.157491 1.087369 2.149332 28 H 3.402783 2.158215 1.087215 2.159785 3.405746 29 H 2.152697 1.087226 2.157171 3.402722 3.879596 30 H 1.088578 2.154384 3.402002 3.872537 3.401605 31 H 2.629984 4.022731 4.837342 4.610536 3.468362 32 H 4.205765 5.217510 5.212419 4.182947 2.828128 26 27 28 29 30 26 H 0.000000 27 H 2.462755 0.000000 28 H 4.295548 2.486735 0.000000 29 H 4.966886 4.302397 2.489030 0.000000 30 H 4.307631 4.959904 4.301537 2.477780 0.000000 31 H 3.839166 5.572837 5.903439 4.688547 2.349361 32 H 2.189421 4.648988 6.229207 6.237417 4.687156 31 32 31 H 0.000000 32 H 3.065416 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.150807 0.650991 0.239787 2 6 0 -0.300535 0.329754 0.338216 3 6 0 -1.187693 1.509717 0.453793 4 6 0 -2.532311 1.587980 0.285762 5 6 0 -3.566890 0.569566 0.068578 6 6 0 -4.686871 0.955895 -0.692597 7 6 0 -5.739911 0.073338 -0.918086 8 6 0 -5.723931 -1.192763 -0.328557 9 6 0 -4.635257 -1.572240 0.459284 10 6 0 -3.568721 -0.699513 0.670725 11 1 0 -2.720503 -1.011636 1.265733 12 1 0 -4.627406 -2.548608 0.937804 13 1 0 -6.550183 -1.881225 -0.488975 14 1 0 -6.584871 0.382179 -1.528756 15 1 0 -4.711771 1.950129 -1.136253 16 1 0 -2.930466 2.605150 0.281809 17 1 0 -0.670829 2.458610 0.586427 18 8 0 -0.698968 -0.840211 0.297556 19 6 0 2.048884 -0.343087 0.077786 20 6 0 3.501641 -0.223407 -0.038106 21 6 0 4.257651 -1.396178 -0.202332 22 6 0 5.645977 -1.344215 -0.317623 23 6 0 6.304830 -0.114872 -0.270533 24 6 0 5.564392 1.060225 -0.107759 25 6 0 4.178062 1.008867 0.007349 26 1 0 3.619916 1.933561 0.132960 27 1 0 6.072676 2.020774 -0.070814 28 1 0 7.387412 -0.070056 -0.360210 29 1 0 6.213195 -2.263106 -0.443968 30 1 0 3.745599 -2.356077 -0.239715 31 1 0 1.638145 -1.352896 0.028177 32 1 0 1.450096 1.694538 0.301222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6333525 0.1281832 0.1212630 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.9993870687 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002185 0.000781 0.000760 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.745073140 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1428395580 words. Actual scratch disk usage= 1414125116 words. GetIJB would need an additional 58463548 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174086764D+00 E2= -0.3120124063D+00 alpha-beta T2 = 0.6119239809D+00 E2= -0.1695912019D+01 beta-beta T2 = 0.1174086764D+00 E2= -0.3120124063D+00 ANorm= 0.1358948613D+01 E2 = -0.2319936832D+01 EUMP2 = -0.72906500997190D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=8.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.96D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=1.37D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=4.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.69D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.97D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-07 Max=6.91D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.17D-09 Max=1.99D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.04D-09 Max=4.43D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.17D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.38D-10 Max=7.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.98D-11 Max=2.04D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.63D-11 Max=6.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211457 -0.000140417 0.002334104 2 6 0.002509410 0.000117660 -0.003439337 3 6 -0.000722799 0.000635933 0.000548776 4 6 -0.000066207 0.000330422 -0.000165120 5 6 0.001524883 -0.000858778 0.000273832 6 6 -0.000113723 0.000816602 -0.000024397 7 6 0.000047276 -0.000155843 0.000137683 8 6 -0.000230296 0.000326612 0.000156199 9 6 0.000352930 -0.000783357 0.000198240 10 6 -0.001766240 0.000890106 -0.000630004 11 1 0.000474698 -0.000576649 0.000011311 12 1 -0.000304462 0.000224316 -0.000143363 13 1 -0.000060510 0.000037008 0.000061829 14 1 0.000168681 -0.000055398 0.000091126 15 1 0.000033473 0.000052055 -0.000110109 16 1 0.000162208 -0.000461593 -0.000231033 17 1 0.000191612 0.000062628 -0.000119720 18 8 -0.002091128 -0.000600321 0.001820876 19 6 -0.000574383 0.000095379 -0.001121878 20 6 0.000514752 -0.000215059 0.001418701 21 6 -0.000834585 0.000029054 -0.000459671 22 6 -0.000158006 -0.000051984 0.000161821 23 6 -0.000027639 0.000059273 -0.000320855 24 6 0.000100906 -0.000001750 0.000050713 25 6 0.000590478 0.000130432 -0.000532928 26 1 0.000028231 0.000005906 0.000022570 27 1 0.000109697 0.000006634 -0.000017906 28 1 -0.000019434 0.000006414 -0.000071826 29 1 -0.000103078 0.000004811 -0.000007260 30 1 0.000025486 -0.000033060 0.000112349 31 1 0.000044899 -0.000024196 0.000153394 32 1 -0.000018589 0.000127162 -0.000158116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439337 RMS 0.000715191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002786840 RMS 0.000354459 Search for a local minimum. Step number 10 out of a maximum of 166 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 6 7 8 9 10 DE= -1.05D-04 DEPred=-2.54D-05 R= 4.15D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 9.7196D-01 8.8265D-01 Trust test= 4.15D+00 RLast= 2.94D-01 DXMaxT set to 8.83D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00061 0.01719 0.02553 0.02665 0.02710 Eigenvalues --- 0.02731 0.02746 0.02753 0.02753 0.02767 Eigenvalues --- 0.02774 0.02776 0.02793 0.02799 0.02808 Eigenvalues --- 0.02809 0.02836 0.02841 0.02854 0.02859 Eigenvalues --- 0.02865 0.02870 0.02872 0.02878 0.02881 Eigenvalues --- 0.02893 0.03160 0.04179 0.05620 0.15599 Eigenvalues --- 0.15970 0.15981 0.15992 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16093 0.16359 0.21748 0.21987 Eigenvalues --- 0.22000 0.22001 0.22027 0.22133 0.22625 Eigenvalues --- 0.23087 0.23542 0.24244 0.24962 0.25127 Eigenvalues --- 0.25887 0.33048 0.33071 0.33161 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33328 0.33546 0.33611 0.33850 0.36113 Eigenvalues --- 0.43443 0.49318 0.50117 0.50204 0.50828 Eigenvalues --- 0.51338 0.52998 0.54078 0.55137 0.55487 Eigenvalues --- 0.55757 0.56050 0.56411 0.56618 0.57075 Eigenvalues --- 0.57166 0.58265 0.63528 0.73612 1.20101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.67092084D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.74873 -6.62192 7.14187 -3.03759 -0.23109 Iteration 1 RMS(Cart)= 0.18006683 RMS(Int)= 0.00483700 Iteration 2 RMS(Cart)= 0.01622976 RMS(Int)= 0.00004975 Iteration 3 RMS(Cart)= 0.00004145 RMS(Int)= 0.00004800 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81517 -0.00154 -0.00130 0.00043 -0.00088 2.81429 R2 2.55006 0.00057 0.00007 0.00036 0.00042 2.55049 R3 2.05480 0.00007 -0.00030 0.00043 0.00013 2.05493 R4 2.79828 -0.00024 -0.00009 -0.00047 -0.00056 2.79772 R5 2.33687 0.00279 0.00089 -0.00041 0.00048 2.33735 R6 2.56499 -0.00033 0.00001 -0.00115 -0.00114 2.56385 R7 2.05723 0.00023 0.00034 0.00060 0.00094 2.05817 R8 2.77390 -0.00005 0.00145 0.00029 0.00175 2.77565 R9 2.06420 0.00004 -0.00021 0.00032 0.00011 2.06431 R10 2.66109 0.00031 -0.00010 -0.00005 -0.00016 2.66093 R11 2.65447 0.00078 -0.00011 0.00003 -0.00010 2.65437 R12 2.63117 0.00026 -0.00026 -0.00035 -0.00060 2.63056 R13 2.05794 0.00007 -0.00040 0.00080 0.00040 2.05834 R14 2.63941 0.00032 0.00018 0.00023 0.00043 2.63984 R15 2.05473 0.00009 0.00007 0.00054 0.00061 2.05534 R16 2.63880 0.00043 -0.00061 -0.00055 -0.00115 2.63764 R17 2.05486 0.00008 -0.00020 0.00073 0.00053 2.05539 R18 2.63470 0.00020 0.00067 0.00024 0.00090 2.63560 R19 2.05480 0.00009 0.00004 0.00060 0.00064 2.05544 R20 2.04486 0.00015 -0.00034 0.00014 -0.00020 2.04466 R21 2.76331 -0.00039 -0.00007 -0.00009 -0.00016 2.76315 R22 2.06221 0.00005 -0.00031 0.00037 0.00007 2.06228 R23 2.65499 0.00088 0.00029 -0.00018 0.00011 2.65510 R24 2.65781 0.00080 0.00027 -0.00019 0.00008 2.65789 R25 2.63442 0.00008 -0.00032 -0.00007 -0.00039 2.63403 R26 2.05711 0.00006 -0.00010 0.00050 0.00040 2.05752 R27 2.63723 0.00038 -0.00013 -0.00012 -0.00026 2.63697 R28 2.05456 0.00010 -0.00006 0.00067 0.00061 2.05517 R29 2.64264 0.00037 -0.00022 -0.00002 -0.00025 2.64240 R30 2.05454 0.00007 -0.00013 0.00063 0.00050 2.05504 R31 2.63059 0.00014 -0.00029 -0.00008 -0.00037 2.63022 R32 2.05483 0.00010 0.00002 0.00058 0.00059 2.05542 R33 2.05482 0.00003 -0.00025 0.00047 0.00022 2.05504 A1 2.09146 0.00044 -0.00006 0.00099 0.00093 2.09239 A2 2.06164 -0.00006 -0.00005 -0.00081 -0.00086 2.06078 A3 2.13009 -0.00039 0.00010 -0.00019 -0.00009 2.13000 A4 2.00095 0.00024 -0.00114 -0.00164 -0.00278 1.99817 A5 2.11266 0.00048 -0.00017 0.00204 0.00186 2.11453 A6 2.16933 -0.00072 0.00133 -0.00033 0.00099 2.17033 A7 2.25207 -0.00016 -0.00296 -0.00316 -0.00588 2.24619 A8 2.00382 0.00017 -0.00011 0.00146 0.00160 2.00542 A9 2.02101 0.00001 0.00188 0.00159 0.00371 2.02472 A10 2.31382 -0.00084 -0.00428 -0.00262 -0.00696 2.30686 A11 1.99899 0.00015 0.00210 0.00024 0.00229 2.00127 A12 1.96993 0.00069 0.00178 0.00234 0.00406 1.97399 A13 2.03778 0.00026 0.00082 0.00000 0.00098 2.03876 A14 2.17040 -0.00030 -0.00120 0.00001 -0.00106 2.16934 A15 2.06978 0.00009 0.00102 -0.00008 0.00105 2.07083 A16 2.11199 -0.00013 -0.00074 -0.00018 -0.00088 2.11111 A17 2.08158 -0.00002 0.00006 0.00030 0.00041 2.08199 A18 2.08912 0.00016 0.00049 -0.00012 0.00041 2.08953 A19 2.09160 0.00011 0.00011 0.00025 0.00040 2.09200 A20 2.09283 -0.00011 0.00032 -0.00036 -0.00004 2.09279 A21 2.09835 0.00000 -0.00057 0.00017 -0.00039 2.09796 A22 2.08679 0.00006 0.00033 0.00005 0.00042 2.08721 A23 2.09782 -0.00004 -0.00043 0.00001 -0.00040 2.09742 A24 2.09854 -0.00002 0.00001 -0.00006 -0.00003 2.09851 A25 2.10813 -0.00004 -0.00012 -0.00027 -0.00033 2.10781 A26 2.09201 0.00006 -0.00037 0.00036 0.00007 2.09208 A27 2.08266 -0.00001 0.00031 -0.00013 0.00026 2.08292 A28 2.09615 -0.00008 -0.00076 0.00021 -0.00053 2.09562 A29 2.08896 -0.00010 -0.00221 0.00032 -0.00182 2.08714 A30 2.09725 0.00019 0.00300 -0.00058 0.00249 2.09974 A31 2.22737 -0.00002 -0.00031 0.00021 -0.00010 2.22727 A32 2.02265 -0.00015 0.00039 -0.00025 0.00014 2.02279 A33 2.03316 0.00017 -0.00008 0.00005 -0.00004 2.03312 A34 2.06638 -0.00004 -0.00027 0.00003 -0.00024 2.06614 A35 2.14952 0.00025 0.00055 -0.00010 0.00045 2.14997 A36 2.06729 -0.00021 -0.00028 0.00007 -0.00021 2.06707 A37 2.11114 0.00005 0.00005 0.00006 0.00011 2.11125 A38 2.07941 -0.00013 -0.00049 0.00041 -0.00008 2.07933 A39 2.09263 0.00008 0.00043 -0.00047 -0.00003 2.09260 A40 2.09463 0.00004 0.00014 -0.00016 -0.00002 2.09461 A41 2.09170 -0.00005 0.00016 -0.00008 0.00008 2.09178 A42 2.09685 0.00001 -0.00030 0.00024 -0.00006 2.09679 A43 2.08768 0.00003 -0.00011 0.00015 0.00003 2.08771 A44 2.09858 -0.00002 0.00018 -0.00019 -0.00002 2.09857 A45 2.09692 -0.00001 -0.00007 0.00005 -0.00002 2.09690 A46 2.10125 0.00011 0.00018 -0.00010 0.00008 2.10134 A47 2.09295 0.00000 -0.00035 0.00027 -0.00008 2.09287 A48 2.08898 -0.00011 0.00017 -0.00017 -0.00001 2.08897 A49 2.10438 -0.00002 0.00002 -0.00002 0.00000 2.10438 A50 2.09665 0.00000 -0.00007 0.00029 0.00021 2.09686 A51 2.08216 0.00002 0.00005 -0.00027 -0.00022 2.08195 D1 -3.09641 -0.00005 0.00593 0.00093 0.00686 -3.08956 D2 0.02249 -0.00012 0.00640 0.00428 0.01069 0.03318 D3 0.04405 -0.00006 0.00317 -0.00098 0.00219 0.04624 D4 -3.12024 -0.00012 0.00364 0.00237 0.00602 -3.11422 D5 3.14137 0.00000 -0.00251 -0.00229 -0.00480 3.13657 D6 -0.00042 -0.00001 -0.00225 -0.00241 -0.00466 -0.00508 D7 0.00096 0.00001 0.00036 -0.00030 0.00006 0.00102 D8 -3.14083 0.00000 0.00061 -0.00042 0.00020 -3.14063 D9 2.87935 -0.00017 -0.12207 -0.05481 -0.17686 2.70249 D10 -0.13561 -0.00039 -0.11757 -0.05397 -0.17156 -0.30717 D11 -0.23871 -0.00012 -0.12255 -0.05832 -0.18085 -0.41955 D12 3.02952 -0.00034 -0.11805 -0.05748 -0.17555 2.85397 D13 0.11584 -0.00064 -0.02127 -0.00701 -0.02826 0.08758 D14 -2.99073 -0.00063 -0.00406 -0.00545 -0.00948 -3.00022 D15 3.12976 -0.00041 -0.02585 -0.00787 -0.03374 3.09602 D16 0.02319 -0.00040 -0.00863 -0.00630 -0.01497 0.00822 D17 -2.60767 0.00020 0.05614 0.01052 0.06665 -2.54101 D18 0.64552 -0.00032 0.04447 0.01127 0.05575 0.70127 D19 0.49935 0.00018 0.03914 0.00895 0.04808 0.54743 D20 -2.53065 -0.00034 0.02747 0.00970 0.03718 -2.49347 D21 -3.10662 -0.00022 -0.00774 0.00046 -0.00743 -3.11405 D22 0.06898 -0.00029 -0.00572 0.00046 -0.00539 0.06358 D23 -0.06992 0.00025 0.00292 -0.00024 0.00269 -0.06723 D24 3.10568 0.00018 0.00493 -0.00024 0.00473 3.11041 D25 3.07982 0.00032 0.00954 0.00045 0.00986 3.08969 D26 -0.10543 0.00064 0.01491 -0.00102 0.01377 -0.09166 D27 0.05172 -0.00022 -0.00243 0.00121 -0.00122 0.05050 D28 -3.13354 0.00010 0.00294 -0.00026 0.00269 -3.13084 D29 0.05668 -0.00020 -0.00189 -0.00033 -0.00224 0.05443 D30 -3.11554 -0.00013 -0.00484 0.00146 -0.00337 -3.11891 D31 -3.11907 -0.00014 -0.00392 -0.00032 -0.00429 -3.12336 D32 -0.00810 -0.00007 -0.00686 0.00147 -0.00542 -0.01352 D33 -0.02438 0.00013 0.00028 -0.00006 0.00024 -0.02414 D34 3.12600 0.00010 0.00197 0.00011 0.00210 3.12810 D35 -3.13525 0.00006 0.00322 -0.00184 0.00137 -3.13388 D36 0.01512 0.00003 0.00491 -0.00167 0.00323 0.01835 D37 0.00691 -0.00011 0.00014 0.00102 0.00119 0.00810 D38 3.11893 0.00012 0.00154 -0.00061 0.00091 3.11984 D39 3.13972 -0.00008 -0.00155 0.00086 -0.00067 3.13904 D40 -0.03145 0.00014 -0.00016 -0.00078 -0.00095 -0.03240 D41 -0.02115 0.00016 0.00097 -0.00162 -0.00067 -0.02182 D42 -3.11888 -0.00015 -0.00428 -0.00016 -0.00450 -3.12337 D43 -3.13333 -0.00007 -0.00041 0.00000 -0.00039 -3.13372 D44 0.05214 -0.00038 -0.00566 0.00147 -0.00422 0.04791 D45 3.14114 -0.00001 0.00004 -0.00031 -0.00027 3.14086 D46 -0.00010 -0.00001 -0.00019 -0.00021 -0.00040 -0.00050 D47 -0.00026 0.00000 -0.00021 -0.00020 -0.00041 -0.00067 D48 -3.14150 0.00000 -0.00044 -0.00009 -0.00054 3.14115 D49 -3.14100 0.00000 0.00006 0.00013 0.00019 -3.14081 D50 0.00106 -0.00001 -0.00023 0.00007 -0.00016 0.00090 D51 0.00025 0.00000 0.00028 0.00003 0.00030 0.00056 D52 -3.14087 -0.00001 -0.00001 -0.00003 -0.00004 -3.14091 D53 3.14093 0.00000 -0.00006 -0.00011 -0.00017 3.14076 D54 -0.00098 0.00000 -0.00032 -0.00013 -0.00044 -0.00143 D55 -0.00030 0.00000 -0.00029 0.00000 -0.00029 -0.00060 D56 3.14096 0.00000 -0.00055 -0.00002 -0.00057 3.14040 D57 0.00004 0.00000 -0.00016 -0.00004 -0.00020 -0.00015 D58 3.14142 0.00000 0.00002 -0.00003 -0.00001 3.14141 D59 3.14116 0.00001 0.00013 0.00002 0.00015 3.14131 D60 -0.00064 0.00001 0.00031 0.00002 0.00033 -0.00031 D61 -0.00029 0.00000 0.00005 0.00002 0.00007 -0.00022 D62 -3.14145 0.00000 0.00011 -0.00004 0.00007 -3.14138 D63 3.14152 0.00000 -0.00013 0.00002 -0.00011 3.14140 D64 0.00036 0.00000 -0.00007 -0.00005 -0.00011 0.00025 D65 0.00024 0.00000 -0.00007 0.00001 -0.00006 0.00018 D66 -3.14116 0.00000 0.00007 0.00001 0.00008 -3.14108 D67 3.14140 0.00000 -0.00013 0.00007 -0.00006 3.14134 D68 -0.00001 0.00000 0.00001 0.00007 0.00008 0.00007 D69 0.00006 0.00000 0.00019 -0.00002 0.00017 0.00023 D70 -3.14121 0.00001 0.00044 0.00000 0.00045 -3.14076 D71 3.14146 0.00000 0.00006 -0.00002 0.00004 3.14150 D72 0.00019 0.00000 0.00031 0.00000 0.00031 0.00050 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.788200 0.001800 NO RMS Displacement 0.187060 0.001200 NO Predicted change in Energy=-9.240616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108310 -0.399291 -0.072496 2 6 0 0.135326 -0.767054 1.370388 3 6 0 1.469935 -0.669170 2.003701 4 6 0 1.776265 -0.473834 3.310884 5 6 0 0.942794 -0.392831 4.517601 6 6 0 1.368780 0.493489 5.525437 7 6 0 0.661857 0.614219 6.718519 8 6 0 -0.449922 -0.198278 6.953550 9 6 0 -0.859666 -1.105540 5.975189 10 6 0 -0.166350 -1.216852 4.770151 11 1 0 -0.500457 -1.910656 4.010080 12 1 0 -1.712343 -1.754634 6.161451 13 1 0 -0.998440 -0.116964 7.889247 14 1 0 0.994192 1.319577 7.476794 15 1 0 2.245414 1.116198 5.351783 16 1 0 2.836250 -0.299940 3.509636 17 1 0 2.306878 -0.639098 1.307396 18 8 0 -0.896358 -1.101990 1.964773 19 6 0 -1.063153 -0.391661 -0.742719 20 6 0 -1.285016 -0.054906 -2.148202 21 6 0 -2.596176 -0.112487 -2.649821 22 6 0 -2.868856 0.196563 -3.981361 23 6 0 -1.832238 0.570008 -4.837616 24 6 0 -0.522662 0.631862 -4.351390 25 6 0 -0.249736 0.323426 -3.021866 26 1 0 0.775237 0.378240 -2.662643 27 1 0 0.288945 0.922837 -5.014478 28 1 0 -2.040830 0.812098 -5.877084 29 1 0 -3.890561 0.145838 -4.350556 30 1 0 -3.406475 -0.403396 -1.983297 31 1 0 -1.945332 -0.670166 -0.163794 32 1 0 1.048778 -0.137670 -0.551627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489259 0.000000 3 C 2.497489 1.480489 0.000000 4 C 3.772915 2.558160 1.356732 0.000000 5 C 4.665340 3.270627 2.583396 1.468810 0.000000 6 C 5.807125 4.513847 3.710072 2.450715 1.408105 7 C 6.888505 5.548662 4.952735 3.746697 2.436619 8 C 7.051053 5.642493 5.329972 4.277951 2.812713 9 C 6.165246 4.723217 4.624952 3.800751 2.425156 10 C 4.918849 3.442633 3.260465 2.540727 1.404633 11 H 4.395708 2.946188 3.073970 2.781510 2.155074 12 H 6.634292 5.229100 5.347150 4.683650 3.406832 13 H 8.043255 6.648576 6.406048 5.365422 3.900319 14 H 7.793014 6.509983 5.842619 4.602474 3.419328 15 H 6.023846 4.883710 3.872798 2.629367 2.160983 16 H 4.503687 3.477005 2.066636 1.092387 2.147044 17 H 2.606781 2.176230 1.089136 2.079141 3.496683 18 O 2.377732 1.236871 2.405866 3.057697 3.225263 19 C 1.349660 2.458148 3.746514 4.949822 5.629813 20 C 2.523592 3.860700 5.020496 6.272843 7.036354 21 C 3.746879 4.904247 6.204710 7.401271 7.998428 22 C 4.949524 6.212478 7.442820 8.671991 9.333190 23 C 5.235612 6.648184 7.696982 8.972678 9.805507 24 C 4.446384 5.926943 6.786038 8.075770 9.047462 25 C 3.057662 4.541950 5.403595 6.696568 7.666728 26 H 2.785357 4.241052 4.832644 6.116463 7.223472 27 H 5.118968 6.606499 7.292740 8.571724 9.644638 28 H 6.307100 7.730150 8.753651 10.032078 10.881331 29 H 5.881321 7.054809 8.353188 9.549585 10.114134 30 H 4.000611 4.891196 6.304456 7.409055 7.821632 31 H 2.073439 2.586936 4.045007 5.095313 5.507599 32 H 1.087425 2.219157 2.643779 3.944773 5.076752 6 7 8 9 10 6 C 0.000000 7 C 1.392034 0.000000 8 C 2.413654 1.396941 0.000000 9 C 2.779414 2.413533 1.395781 0.000000 10 C 2.419162 2.799086 2.425930 1.394702 0.000000 11 H 3.401509 3.880929 3.405702 2.153809 1.081989 12 H 3.866767 3.399796 2.154848 1.087692 2.148260 13 H 3.400585 2.159125 1.087663 2.158740 3.410408 14 H 2.151867 1.087638 2.159429 3.401882 3.886675 15 H 1.089225 2.151186 3.399756 3.868627 3.405587 16 H 2.616573 3.982537 4.761282 4.515279 3.383081 17 H 4.467063 5.792853 6.298677 5.659758 4.294337 18 O 4.511622 5.288809 5.089587 4.010585 2.901077 19 C 6.781414 7.723828 7.723083 6.758795 5.645966 20 C 8.138066 9.102570 9.141107 8.202087 7.103882 21 C 9.106203 9.945284 9.840656 8.853949 7.885408 22 C 10.412730 11.275097 11.206223 10.240371 9.267699 23 C 10.846439 11.822297 11.896750 10.984995 9.913488 24 C 10.057257 11.133116 11.335611 10.477135 9.313818 25 C 8.700857 9.787270 9.991055 9.130222 7.943232 26 H 8.210374 9.384815 9.711054 8.915529 7.660114 27 H 10.603782 11.742977 12.043110 11.234162 10.026192 28 H 11.905648 12.883823 12.968309 12.064363 10.999724 29 H 11.194497 11.977825 11.821134 10.833894 9.945550 30 H 8.943631 9.659630 9.415440 8.385507 7.534532 31 H 6.686163 7.470830 7.288039 6.249426 5.273277 32 H 6.118127 7.319157 7.653591 6.868643 5.564395 11 12 13 14 15 11 H 0.000000 12 H 2.474148 0.000000 13 H 4.302703 2.485336 0.000000 14 H 4.968550 4.301887 2.490853 0.000000 15 H 4.301374 4.955914 4.299070 2.474387 0.000000 16 H 3.738778 5.462413 5.824030 4.664157 2.397507 17 H 4.099084 6.400032 7.383665 6.604622 4.409299 18 O 2.234716 4.324798 6.006670 6.310352 5.124737 19 C 5.021262 7.067299 8.636578 8.644154 7.096704 20 C 6.479489 8.492469 10.041731 9.986218 8.371691 21 C 7.209697 9.006461 10.659490 10.839275 9.432727 22 C 8.597257 10.393332 12.021152 12.143872 10.682185 23 C 9.284884 11.242679 12.772634 12.656826 10.988604 24 C 8.739512 10.845761 12.272745 11.944862 10.101900 25 C 7.382564 9.528424 10.945633 10.618923 8.773384 26 H 7.168799 9.412856 10.711375 10.185394 8.181506 27 H 9.491811 11.665136 13.009406 12.517453 10.551044 28 H 10.370253 12.313503 13.836965 13.703830 12.022971 29 H 9.253227 10.902235 12.579594 12.850085 11.520728 30 H 6.829153 8.428099 10.166011 10.574867 9.383838 31 H 4.587777 6.421766 8.127367 8.424871 7.153673 32 H 5.133496 7.436651 8.685613 8.159785 6.152591 16 17 18 19 20 16 H 0.000000 17 H 2.290223 0.000000 18 O 4.118525 3.302595 0.000000 19 C 5.770292 3.952379 2.804087 0.000000 20 C 7.003999 5.018380 4.261926 1.462194 0.000000 21 C 8.214944 6.322723 5.016272 2.462750 1.405019 22 C 9.429198 7.446979 6.397930 3.754381 2.435623 23 C 9.603551 7.507022 7.067104 4.276036 2.814767 24 C 8.599201 6.453176 6.560473 3.789754 2.430405 25 C 7.250683 5.119105 5.226519 2.523392 1.406495 26 H 6.542532 4.375170 5.137928 2.767406 2.167235 27 H 8.980226 6.817461 7.363071 4.669475 3.413044 28 H 10.636402 8.522047 8.152808 5.363450 3.902244 29 H 10.355255 8.428333 7.099698 4.615152 3.417532 30 H 8.315925 6.597470 4.730325 2.651477 2.156207 31 H 6.041082 4.499627 2.411973 1.091311 2.180009 32 H 4.440185 2.300046 3.323513 2.135715 2.828869 21 22 23 24 25 21 C 0.000000 22 C 1.393867 0.000000 23 C 2.415750 1.395425 0.000000 24 C 2.783676 2.414754 1.398296 0.000000 25 C 2.415413 2.792224 2.421170 1.391853 0.000000 26 H 3.406964 3.879618 3.400913 2.144931 1.087481 27 H 3.871359 3.400957 2.157587 1.087684 2.149412 28 H 3.402719 2.158304 1.087480 2.159876 3.405744 29 H 2.152827 1.087548 2.157277 3.402789 3.879763 30 H 1.088791 2.154355 3.401893 3.872467 3.401749 31 H 2.629627 4.022181 4.836883 4.610339 3.468551 32 H 4.205799 5.217533 5.212558 4.183276 2.828574 26 27 28 29 30 26 H 0.000000 27 H 2.462558 0.000000 28 H 4.295474 2.486806 0.000000 29 H 4.967166 4.302649 2.489116 0.000000 30 H 4.308037 4.960149 4.301627 2.477885 0.000000 31 H 3.839909 5.573041 5.903213 4.688151 2.348765 32 H 2.190292 4.649630 6.229626 6.237733 4.687170 31 32 31 H 0.000000 32 H 3.065723 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.122743 0.656278 0.363111 2 6 0 -0.313205 0.337695 0.596457 3 6 0 -1.201487 1.520328 0.661144 4 6 0 -2.530501 1.598274 0.399675 5 6 0 -3.532855 0.575619 0.072770 6 6 0 -4.554897 0.950599 -0.820302 7 6 0 -5.567767 0.059772 -1.164221 8 6 0 -5.614248 -1.203675 -0.570095 9 6 0 -4.625536 -1.572434 0.343508 10 6 0 -3.597646 -0.690736 0.677040 11 1 0 -2.825653 -0.990468 1.373378 12 1 0 -4.668524 -2.547240 0.824110 13 1 0 -6.410586 -1.899026 -0.825719 14 1 0 -6.336985 0.360212 -1.872033 15 1 0 -4.530663 1.941355 -1.272216 16 1 0 -2.933337 2.613558 0.384508 17 1 0 -0.692148 2.467615 0.832723 18 8 0 -0.700134 -0.832371 0.701717 19 6 0 2.019432 -0.342941 0.224933 20 6 0 3.457260 -0.225101 -0.013344 21 6 0 4.214347 -1.403338 -0.125846 22 6 0 5.588847 -1.353768 -0.352026 23 6 0 6.232755 -0.121450 -0.470289 24 6 0 5.491273 1.058997 -0.360833 25 6 0 4.118727 1.010164 -0.135031 26 1 0 3.559593 1.939341 -0.053694 27 1 0 5.988196 2.022160 -0.452711 28 1 0 7.304926 -0.078481 -0.646970 29 1 0 6.157281 -2.277133 -0.435928 30 1 0 3.713801 -2.365891 -0.034133 31 1 0 1.619983 -1.355689 0.300705 32 1 0 1.411730 1.702951 0.304333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4779439 0.1307397 0.1244378 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1072.6817058746 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002365 0.001238 0.000148 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744971542 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10259250D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1432808060 words. Actual scratch disk usage= 1418587260 words. GetIJB would need an additional 58467262 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174011976D+00 E2= -0.3120369715D+00 alpha-beta T2 = 0.6120002772D+00 E2= -0.1696155338D+01 beta-beta T2 = 0.1174011976D+00 E2= -0.3120369715D+00 ANorm= 0.1358971182D+01 E2 = -0.2320229281D+01 EUMP2 = -0.72906520082295D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.35D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.18D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.77D-06 Max=5.82D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.06D-07 Max=2.66D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-07 Max=6.89D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.24D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-08 Max=4.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.42D-09 Max=2.06D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.28D-09 Max=7.26D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.21D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.67D-10 Max=6.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.38D-11 Max=2.61D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.64D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.34D-11 Max=3.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004659 -0.000422251 0.001935796 2 6 0.002040212 0.000659396 -0.003246126 3 6 -0.000430483 0.000396926 0.000587190 4 6 0.000153420 0.000151475 -0.000010688 5 6 0.001296990 -0.000868280 0.000056365 6 6 0.000177517 0.000878932 -0.000150724 7 6 0.000233514 -0.000058813 0.000470419 8 6 -0.000509189 0.000493335 0.000394865 9 6 0.000130969 -0.000824789 0.000358636 10 6 -0.001622472 0.000620870 -0.000836038 11 1 0.000440432 -0.000512406 0.000031089 12 1 -0.000101848 0.000301345 -0.000241362 13 1 0.000095908 -0.000034784 -0.000059581 14 1 0.000040252 -0.000086891 -0.000100173 15 1 -0.000031003 -0.000115419 -0.000047595 16 1 -0.000007839 -0.000093401 -0.000141278 17 1 -0.000005096 -0.000003555 -0.000054832 18 8 -0.001704306 -0.000649170 0.001532955 19 6 -0.000400630 0.000083889 -0.000885534 20 6 0.000455352 -0.000288906 0.001286254 21 6 -0.000899115 -0.000078944 -0.000177306 22 6 -0.000472934 -0.000076952 -0.000017266 23 6 -0.000088004 0.000160054 -0.000619871 24 6 0.000322932 0.000099515 -0.000214699 25 6 0.000703937 0.000182241 -0.000276075 26 1 -0.000049982 -0.000009636 0.000029340 27 1 -0.000051335 -0.000040805 0.000120918 28 1 0.000016052 -0.000029252 0.000104691 29 1 0.000105153 0.000004784 0.000076429 30 1 0.000136170 0.000001280 0.000021933 31 1 0.000062559 -0.000018473 0.000126548 32 1 -0.000041792 0.000178685 -0.000054283 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246126 RMS 0.000647099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334039 RMS 0.000322007 Search for a local minimum. Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.91D-04 DEPred=-9.24D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 1.4844D+00 1.1172D+00 Trust test= 2.07D+00 RLast= 3.72D-01 DXMaxT set to 1.12D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00089 0.00969 0.02081 0.02570 0.02665 Eigenvalues --- 0.02718 0.02731 0.02750 0.02753 0.02754 Eigenvalues --- 0.02769 0.02774 0.02777 0.02794 0.02799 Eigenvalues --- 0.02808 0.02817 0.02836 0.02842 0.02855 Eigenvalues --- 0.02859 0.02865 0.02872 0.02872 0.02880 Eigenvalues --- 0.02881 0.02902 0.03377 0.04571 0.15518 Eigenvalues --- 0.15767 0.15969 0.15990 0.15994 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16028 0.16109 0.21387 0.21930 Eigenvalues --- 0.21993 0.22000 0.22004 0.22043 0.22180 Eigenvalues --- 0.23084 0.23469 0.24243 0.24821 0.24964 Eigenvalues --- 0.25335 0.33018 0.33065 0.33158 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33261 Eigenvalues --- 0.33326 0.33546 0.33594 0.33794 0.35949 Eigenvalues --- 0.39340 0.47261 0.50036 0.50199 0.50610 Eigenvalues --- 0.50941 0.52945 0.53489 0.54611 0.55358 Eigenvalues --- 0.55487 0.56042 0.56408 0.56571 0.57057 Eigenvalues --- 0.57174 0.57246 0.58614 0.70602 1.02464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.17952710D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67955 -1.21238 -0.91727 1.89352 -0.44341 Iteration 1 RMS(Cart)= 0.06506338 RMS(Int)= 0.00112494 Iteration 2 RMS(Cart)= 0.00237816 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00003804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81429 -0.00147 -0.00486 -0.00205 -0.00691 2.80738 R2 2.55049 0.00035 0.00101 0.00017 0.00118 2.55167 R3 2.05493 0.00003 0.00018 0.00008 0.00026 2.05519 R4 2.79772 0.00000 0.00066 -0.00057 0.00009 2.79781 R5 2.33735 0.00233 0.00312 0.00065 0.00377 2.34112 R6 2.56385 -0.00022 -0.00095 0.00050 -0.00046 2.56339 R7 2.05817 0.00003 0.00128 -0.00052 0.00075 2.05892 R8 2.77565 -0.00020 0.00155 -0.00165 -0.00010 2.77555 R9 2.06431 -0.00005 -0.00002 -0.00021 -0.00023 2.06408 R10 2.66093 0.00045 0.00026 0.00064 0.00092 2.66185 R11 2.65437 0.00074 0.00164 0.00050 0.00217 2.65654 R12 2.63056 0.00039 0.00038 0.00049 0.00087 2.63143 R13 2.05834 -0.00008 0.00014 -0.00040 -0.00026 2.05807 R14 2.63984 0.00041 -0.00034 0.00055 0.00018 2.64001 R15 2.05534 -0.00011 0.00045 -0.00066 -0.00021 2.05513 R16 2.63764 0.00060 0.00066 0.00067 0.00131 2.63896 R17 2.05539 -0.00010 0.00035 -0.00058 -0.00022 2.05516 R18 2.63560 0.00036 -0.00025 0.00056 0.00033 2.63593 R19 2.05544 -0.00014 0.00047 -0.00073 -0.00027 2.05517 R20 2.04466 0.00017 -0.00020 0.00042 0.00022 2.04488 R21 2.76315 -0.00037 -0.00038 -0.00125 -0.00163 2.76152 R22 2.06228 0.00002 0.00008 0.00003 0.00011 2.06239 R23 2.65510 0.00086 0.00157 0.00061 0.00218 2.65729 R24 2.65789 0.00075 0.00124 0.00052 0.00176 2.65965 R25 2.63403 0.00026 -0.00041 0.00056 0.00015 2.63418 R26 2.05752 -0.00009 0.00025 -0.00044 -0.00019 2.05733 R27 2.63697 0.00051 0.00030 0.00065 0.00096 2.63793 R28 2.05517 -0.00012 0.00044 -0.00070 -0.00026 2.05490 R29 2.64240 0.00048 0.00024 0.00059 0.00082 2.64322 R30 2.05504 -0.00011 0.00031 -0.00058 -0.00026 2.05478 R31 2.63022 0.00033 -0.00022 0.00064 0.00042 2.63064 R32 2.05542 -0.00012 0.00044 -0.00069 -0.00025 2.05517 R33 2.05504 -0.00004 0.00014 -0.00022 -0.00008 2.05496 A1 2.09239 0.00035 0.00217 0.00100 0.00318 2.09557 A2 2.06078 -0.00008 -0.00062 -0.00037 -0.00098 2.05980 A3 2.13000 -0.00027 -0.00157 -0.00063 -0.00219 2.12781 A4 1.99817 0.00045 0.00032 0.00180 0.00212 2.00029 A5 2.11453 0.00033 0.00243 -0.00029 0.00214 2.11666 A6 2.17033 -0.00078 -0.00271 -0.00149 -0.00420 2.16612 A7 2.24619 -0.00010 0.00785 -0.00026 0.00778 2.25397 A8 2.00542 0.00004 -0.00412 -0.00007 -0.00401 2.00141 A9 2.02472 0.00008 -0.00106 -0.00003 -0.00090 2.02382 A10 2.30686 -0.00085 0.00385 -0.00207 0.00181 2.30867 A11 2.00127 0.00029 -0.00329 0.00089 -0.00236 1.99891 A12 1.97399 0.00056 -0.00080 0.00112 0.00035 1.97434 A13 2.03876 0.00008 -0.00386 0.00055 -0.00349 2.03527 A14 2.16934 -0.00015 0.00639 -0.00044 0.00577 2.17510 A15 2.07083 0.00011 0.00076 -0.00031 0.00039 2.07122 A16 2.11111 -0.00009 -0.00003 0.00019 0.00022 2.11132 A17 2.08199 -0.00004 0.00010 -0.00044 -0.00034 2.08166 A18 2.08953 0.00013 0.00020 0.00026 0.00047 2.08999 A19 2.09200 0.00009 0.00051 0.00014 0.00064 2.09264 A20 2.09279 -0.00011 -0.00014 -0.00054 -0.00067 2.09212 A21 2.09796 0.00002 -0.00017 0.00047 0.00031 2.09827 A22 2.08721 -0.00001 -0.00012 -0.00040 -0.00053 2.08667 A23 2.09742 -0.00001 0.00020 0.00008 0.00030 2.09773 A24 2.09851 0.00002 -0.00008 0.00034 0.00028 2.09879 A25 2.10781 0.00004 0.00068 0.00030 0.00102 2.10883 A26 2.09208 0.00006 -0.00029 0.00060 0.00032 2.09240 A27 2.08292 -0.00010 -0.00010 -0.00091 -0.00100 2.08192 A28 2.09562 -0.00013 -0.00077 -0.00001 -0.00075 2.09487 A29 2.08714 -0.00009 0.00054 -0.00010 0.00035 2.08749 A30 2.09974 0.00023 0.00093 0.00017 0.00101 2.10076 A31 2.22727 -0.00005 -0.00053 0.00001 -0.00052 2.22675 A32 2.02279 -0.00012 0.00001 -0.00086 -0.00085 2.02194 A33 2.03312 0.00017 0.00052 0.00085 0.00137 2.03449 A34 2.06614 0.00001 -0.00056 0.00029 -0.00026 2.06587 A35 2.14997 0.00013 0.00100 -0.00007 0.00094 2.15091 A36 2.06707 -0.00014 -0.00045 -0.00023 -0.00067 2.06640 A37 2.11125 0.00003 0.00018 0.00016 0.00034 2.11159 A38 2.07933 -0.00013 -0.00095 -0.00031 -0.00126 2.07807 A39 2.09260 0.00009 0.00077 0.00015 0.00092 2.09352 A40 2.09461 0.00004 0.00004 0.00006 0.00011 2.09472 A41 2.09178 -0.00005 0.00020 -0.00044 -0.00024 2.09154 A42 2.09679 0.00002 -0.00024 0.00038 0.00014 2.09692 A43 2.08771 0.00000 -0.00001 -0.00021 -0.00022 2.08749 A44 2.09857 0.00000 0.00004 0.00006 0.00009 2.09866 A45 2.09690 0.00001 -0.00003 0.00015 0.00013 2.09703 A46 2.10134 0.00010 0.00048 0.00009 0.00058 2.10192 A47 2.09287 0.00002 -0.00026 0.00043 0.00017 2.09304 A48 2.08897 -0.00011 -0.00022 -0.00052 -0.00075 2.08823 A49 2.10438 -0.00003 -0.00025 0.00012 -0.00013 2.10425 A50 2.09686 -0.00003 0.00004 -0.00026 -0.00023 2.09663 A51 2.08195 0.00006 0.00022 0.00014 0.00035 2.08230 D1 -3.08956 -0.00011 -0.01641 -0.00314 -0.01955 -3.10911 D2 0.03318 -0.00016 -0.01457 -0.00149 -0.01605 0.01712 D3 0.04624 -0.00012 -0.01536 -0.00390 -0.01927 0.02697 D4 -3.11422 -0.00017 -0.01352 -0.00225 -0.01577 -3.12998 D5 3.13657 0.00000 0.00062 -0.00046 0.00016 3.13673 D6 -0.00508 -0.00001 0.00063 -0.00032 0.00031 -0.00477 D7 0.00102 0.00001 -0.00047 0.00033 -0.00014 0.00088 D8 -3.14063 0.00000 -0.00046 0.00047 0.00001 -3.14062 D9 2.70249 -0.00005 0.07999 -0.01193 0.06804 2.77053 D10 -0.30717 -0.00026 0.04541 -0.00841 0.03700 -0.27017 D11 -0.41955 -0.00002 0.07800 -0.01365 0.06434 -0.35521 D12 2.85397 -0.00022 0.04342 -0.01013 0.03331 2.88728 D13 0.08758 -0.00049 -0.04164 0.00426 -0.03738 0.05021 D14 -3.00022 -0.00041 -0.03788 0.00561 -0.03228 -3.03250 D15 3.09602 -0.00028 -0.00692 0.00071 -0.00619 3.08983 D16 0.00822 -0.00020 -0.00316 0.00206 -0.00110 0.00712 D17 -2.54101 0.00005 -0.02138 0.00102 -0.02035 -2.56136 D18 0.70127 -0.00038 -0.06275 0.00343 -0.05931 0.64196 D19 0.54743 -0.00004 -0.02513 -0.00031 -0.02546 0.52198 D20 -2.49347 -0.00047 -0.06650 0.00209 -0.06442 -2.55789 D21 -3.11405 -0.00019 -0.01694 0.00042 -0.01657 -3.13063 D22 0.06358 -0.00028 -0.03044 0.00010 -0.03037 0.03321 D23 -0.06723 0.00020 0.02217 -0.00186 0.02031 -0.04692 D24 3.11041 0.00011 0.00867 -0.00218 0.00651 3.11692 D25 3.08969 0.00027 0.02193 0.00016 0.02208 3.11176 D26 -0.09166 0.00054 0.04706 0.00198 0.04898 -0.04268 D27 0.05050 -0.00017 -0.01998 0.00256 -0.01743 0.03307 D28 -3.13084 0.00011 0.00515 0.00438 0.00947 -3.12137 D29 0.05443 -0.00020 -0.02026 -0.00022 -0.02047 0.03396 D30 -3.11891 -0.00009 -0.00971 0.00218 -0.00751 -3.12642 D31 -3.12336 -0.00010 -0.00670 0.00008 -0.00662 -3.12998 D32 -0.01352 0.00001 0.00386 0.00249 0.00634 -0.00718 D33 -0.02414 0.00015 0.01581 0.00162 0.01745 -0.00668 D34 3.12810 0.00007 0.00581 -0.00072 0.00510 3.13320 D35 -3.13388 0.00004 0.00521 -0.00077 0.00446 -3.12942 D36 0.01835 -0.00004 -0.00479 -0.00311 -0.00789 0.01046 D37 0.00810 -0.00012 -0.01398 -0.00091 -0.01489 -0.00679 D38 3.11984 0.00008 0.00732 -0.00144 0.00586 3.12570 D39 3.13904 -0.00004 -0.00398 0.00143 -0.00253 3.13651 D40 -0.03240 0.00016 0.01732 0.00090 0.01822 -0.01417 D41 -0.02182 0.00013 0.01628 -0.00122 0.01505 -0.00677 D42 -3.12337 -0.00014 -0.00892 -0.00305 -0.01205 -3.13542 D43 -3.13372 -0.00007 -0.00491 -0.00072 -0.00560 -3.13932 D44 0.04791 -0.00034 -0.03011 -0.00255 -0.03270 0.01521 D45 3.14086 -0.00002 -0.00042 -0.00051 -0.00092 3.13994 D46 -0.00050 -0.00002 -0.00070 -0.00045 -0.00115 -0.00165 D47 -0.00067 -0.00001 -0.00043 -0.00065 -0.00107 -0.00175 D48 3.14115 -0.00001 -0.00070 -0.00059 -0.00130 3.13985 D49 -3.14081 0.00000 -0.00022 0.00001 -0.00021 -3.14103 D50 0.00090 -0.00001 -0.00057 0.00008 -0.00049 0.00042 D51 0.00056 0.00000 0.00004 -0.00004 0.00000 0.00056 D52 -3.14091 0.00000 -0.00030 0.00003 -0.00027 -3.14118 D53 3.14076 0.00000 0.00018 -0.00002 0.00016 3.14092 D54 -0.00143 0.00000 0.00025 -0.00009 0.00015 -0.00128 D55 -0.00060 0.00000 -0.00010 0.00003 -0.00007 -0.00066 D56 3.14040 0.00000 -0.00003 -0.00004 -0.00007 3.14032 D57 -0.00015 0.00000 -0.00007 0.00003 -0.00005 -0.00020 D58 3.14141 0.00000 0.00023 0.00004 0.00027 -3.14151 D59 3.14131 0.00000 0.00027 -0.00004 0.00023 3.14155 D60 -0.00031 0.00001 0.00058 -0.00003 0.00055 0.00024 D61 -0.00022 0.00000 0.00016 -0.00001 0.00015 -0.00007 D62 -3.14138 0.00000 -0.00004 -0.00003 -0.00006 -3.14144 D63 3.14140 0.00000 -0.00014 -0.00002 -0.00017 3.14124 D64 0.00025 0.00000 -0.00034 -0.00004 -0.00038 -0.00013 D65 0.00018 0.00000 -0.00022 0.00000 -0.00022 -0.00004 D66 -3.14108 0.00000 -0.00018 0.00006 -0.00012 -3.14120 D67 3.14134 0.00000 -0.00002 0.00002 0.00000 3.14134 D68 0.00007 0.00000 0.00002 0.00008 0.00010 0.00017 D69 0.00023 0.00000 0.00019 -0.00002 0.00018 0.00041 D70 -3.14076 0.00000 0.00012 0.00006 0.00018 -3.14058 D71 3.14150 0.00000 0.00015 -0.00007 0.00008 3.14158 D72 0.00050 0.00000 0.00008 0.00000 0.00008 0.00059 Item Value Threshold Converged? Maximum Force 0.002334 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.257181 0.001800 NO RMS Displacement 0.065167 0.001200 NO Predicted change in Energy=-6.683293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095440 -0.347261 -0.070366 2 6 0 0.124108 -0.690836 1.374679 3 6 0 1.459016 -0.587435 2.006597 4 6 0 1.777085 -0.443859 3.317428 5 6 0 0.955686 -0.397746 4.534156 6 6 0 1.418626 0.428188 5.577059 7 6 0 0.717500 0.529473 6.775892 8 6 0 -0.441203 -0.226210 6.970969 9 6 0 -0.890817 -1.072546 5.955240 10 6 0 -0.202058 -1.166519 4.745919 11 1 0 -0.560332 -1.820486 3.961752 12 1 0 -1.783870 -1.674374 6.106985 13 1 0 -0.988134 -0.156664 7.908403 14 1 0 1.083640 1.183483 7.563886 15 1 0 2.327597 1.010237 5.431809 16 1 0 2.840118 -0.284425 3.511276 17 1 0 2.291290 -0.534943 1.305419 18 8 0 -0.907032 -1.017510 1.978686 19 6 0 -1.072536 -0.367975 -0.747620 20 6 0 -1.290272 -0.056496 -2.158670 21 6 0 -2.598174 -0.142997 -2.667825 22 6 0 -2.867758 0.141374 -4.005564 23 6 0 -1.831886 0.518873 -4.861770 24 6 0 -0.526085 0.609306 -4.368657 25 6 0 -0.255611 0.325694 -3.032890 26 1 0 0.766125 0.402757 -2.668689 27 1 0 0.284814 0.903278 -5.031068 28 1 0 -2.038043 0.741664 -5.905884 29 1 0 -3.886237 0.068581 -4.379540 30 1 0 -3.406909 -0.437263 -2.001040 31 1 0 -1.953339 -0.650957 -0.168658 32 1 0 1.033639 -0.078464 -0.550284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485604 0.000000 3 C 2.496156 1.480537 0.000000 4 C 3.783439 2.562733 1.356488 0.000000 5 C 4.684462 3.280200 2.584159 1.468757 0.000000 6 C 5.851970 4.537399 3.712320 2.448447 1.408591 7 C 6.930142 5.569055 4.954140 3.745806 2.437591 8 C 7.062792 5.643927 5.327880 4.279782 2.814033 9 C 6.148712 4.707155 4.620479 3.804076 2.425780 10 C 4.894516 3.420222 3.255517 2.545551 1.405783 11 H 4.342626 2.904740 3.069334 2.788148 2.156419 12 H 6.591866 5.196388 5.339562 4.687877 3.407159 13 H 8.054267 6.649209 6.403548 5.367119 3.901551 14 H 7.848663 6.537588 5.844700 4.600164 3.419931 15 H 6.090916 4.920296 3.878023 2.624512 2.161097 16 H 4.512800 3.479501 2.064781 1.092262 2.147140 17 H 2.598031 2.173885 1.089535 2.078674 3.496770 18 O 2.377561 1.238867 2.404979 3.053815 3.222460 19 C 1.350286 2.457713 3.747350 4.964949 5.657891 20 C 2.523045 3.858422 5.018957 6.288591 7.067864 21 C 3.747542 4.904364 6.205525 7.420018 8.035132 22 C 4.950262 6.212154 7.442998 8.691564 9.372096 23 C 5.236633 6.646999 7.695999 8.991707 9.843483 24 C 4.447092 5.924444 6.783559 8.092568 9.081293 25 C 3.058211 4.539183 5.400942 6.711974 7.697453 26 H 2.786330 4.237565 4.828963 6.129633 7.249670 27 H 5.119403 6.603077 7.289013 8.587144 9.676582 28 H 6.307993 7.728748 8.752330 10.051376 10.920398 29 H 5.881807 7.054829 8.353731 9.569698 10.154587 30 H 4.000257 4.891612 6.305627 7.426974 7.857645 31 H 2.073497 2.588295 4.047213 5.109966 5.535612 32 H 1.087562 2.215339 2.641521 3.955429 5.095051 6 7 8 9 10 6 C 0.000000 7 C 1.392492 0.000000 8 C 2.414578 1.397035 0.000000 9 C 2.780063 2.413840 1.396475 0.000000 10 C 2.420847 2.800494 2.427389 1.394875 0.000000 11 H 3.403238 3.882595 3.407535 2.154676 1.082105 12 H 3.867501 3.400181 2.155551 1.087550 2.147684 13 H 3.401427 2.159295 1.087544 2.159435 3.411602 14 H 2.151782 1.087530 2.159614 3.402336 3.887990 15 H 1.089086 2.151768 3.400599 3.869129 3.407032 16 H 2.606898 3.978147 4.768641 4.529235 3.399598 17 H 4.464983 5.791016 6.297642 5.660005 4.295662 18 O 4.521837 5.295795 5.076026 3.976967 2.859505 19 C 6.844073 7.785428 7.745663 6.742238 5.619109 20 C 8.210637 9.176106 9.170607 8.187030 7.077409 21 C 9.189072 10.031436 9.877540 8.839478 7.858281 22 C 10.501524 11.368575 11.247558 10.227390 9.241482 23 C 10.933581 11.913633 11.937455 10.973874 9.889619 24 C 10.135679 11.214003 11.370682 10.466351 9.291612 25 C 8.771818 9.859040 10.020790 9.118390 7.920823 26 H 8.271564 9.445557 9.735310 8.904725 7.640447 27 H 10.679120 11.820798 12.076909 11.224302 10.005528 28 H 11.996033 12.979425 13.011534 12.053785 10.976015 29 H 11.287371 12.076857 11.865462 10.820461 9.918298 30 H 9.025652 9.745762 9.451820 8.368793 7.504955 31 H 6.748924 7.533497 7.310352 6.229672 5.242696 32 H 6.160296 7.358150 7.665913 6.856644 5.546221 11 12 13 14 15 11 H 0.000000 12 H 2.473948 0.000000 13 H 4.304344 2.486312 0.000000 14 H 4.970095 4.302617 2.491371 0.000000 15 H 4.302812 4.956527 4.299913 2.474510 0.000000 16 H 3.758387 5.481873 5.831515 4.654419 2.372188 17 H 4.103715 6.400021 7.382216 6.601501 4.406358 18 O 2.167376 4.271202 5.992427 6.324682 5.147683 19 C 4.954829 7.014149 8.659014 8.725667 7.186496 20 C 6.411244 8.436956 10.072105 10.084697 8.475982 21 C 7.135690 8.944580 10.698085 10.954598 9.549725 22 C 8.523569 10.331283 12.065009 12.269952 10.807897 23 C 9.216506 11.185983 12.815833 12.780411 11.113078 24 C 8.677602 10.795198 12.309607 12.054314 10.215351 25 C 7.322838 9.480146 10.976391 10.715458 8.876524 26 H 7.117939 9.371735 10.736166 10.267227 8.271959 27 H 9.434192 11.618089 13.045068 12.623372 10.660966 28 H 10.301383 12.256054 13.883221 13.833829 12.152128 29 H 9.176457 10.836284 12.627085 12.984148 11.651653 30 H 6.750645 8.360908 10.204229 10.690167 9.498793 31 H 4.513154 6.360802 8.149532 8.507682 7.242321 32 H 5.092529 7.403007 8.697302 8.211867 6.216513 16 17 18 19 20 16 H 0.000000 17 H 2.286871 0.000000 18 O 4.114290 3.303850 0.000000 19 C 5.783947 3.944386 2.807497 0.000000 20 C 7.018573 5.005638 4.264756 1.461332 0.000000 21 C 8.232637 6.312460 5.021435 2.462798 1.406175 22 C 9.447965 7.435034 6.403024 3.754524 2.436931 23 C 9.621892 7.493018 7.071610 4.276603 2.816228 24 C 8.615302 6.437550 6.563568 3.790197 2.431320 25 C 7.265115 5.103756 5.229191 2.524084 1.407428 26 H 6.554818 4.358778 5.139525 2.768611 2.167903 27 H 8.995102 6.800404 7.365228 4.669734 3.413610 28 H 10.655150 8.507393 8.157226 5.363878 3.903566 29 H 10.374654 8.416937 7.105089 4.615011 3.418616 30 H 8.332727 6.588755 4.735430 2.650502 2.156382 31 H 6.054213 4.494802 2.416653 1.091371 2.180181 32 H 4.449950 2.287727 3.323206 2.135119 2.826296 21 22 23 24 25 21 C 0.000000 22 C 1.393947 0.000000 23 C 2.416332 1.395932 0.000000 24 C 2.784302 2.415415 1.398732 0.000000 25 C 2.416722 2.793454 2.422140 1.392073 0.000000 26 H 3.408277 3.880807 3.401873 2.145311 1.087439 27 H 3.871851 3.401598 2.157973 1.087551 2.149042 28 H 3.403145 2.158701 1.087341 2.160232 3.406493 29 H 2.152635 1.087407 2.157699 3.403398 3.880853 30 H 1.088691 2.154906 3.402744 3.872991 3.402573 31 H 2.630527 4.023157 4.838238 4.611432 3.469864 32 H 4.204546 5.216147 5.211233 4.181596 2.826454 26 27 28 29 30 26 H 0.000000 27 H 2.462319 0.000000 28 H 4.296236 2.487386 0.000000 29 H 4.968214 4.303356 2.489696 0.000000 30 H 4.308782 4.960539 4.302495 2.478486 0.000000 31 H 3.841348 5.573869 5.904433 4.688854 2.348650 32 H 2.188785 4.647794 6.228185 6.236184 4.685285 31 32 31 H 0.000000 32 H 3.065196 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.126337 0.651336 0.319080 2 6 0 -0.309695 0.333586 0.528525 3 6 0 -1.198311 1.515519 0.601914 4 6 0 -2.536821 1.594568 0.396483 5 6 0 -3.552244 0.576603 0.096628 6 6 0 -4.622021 0.976213 -0.728004 7 6 0 -5.641925 0.087933 -1.059348 8 6 0 -5.633089 -1.208263 -0.538287 9 6 0 -4.593728 -1.604178 0.306180 10 6 0 -3.560616 -0.724382 0.629161 11 1 0 -2.755920 -1.040891 1.279729 12 1 0 -4.589334 -2.607141 0.726669 13 1 0 -6.431408 -1.903416 -0.787689 14 1 0 -6.451990 0.411278 -1.708937 15 1 0 -4.637139 1.989497 -1.126921 16 1 0 -2.938098 2.610387 0.407688 17 1 0 -0.683328 2.462602 0.759753 18 8 0 -0.703410 -0.837958 0.613742 19 6 0 2.029088 -0.345469 0.197871 20 6 0 3.469409 -0.222380 -0.016174 21 6 0 4.233435 -1.398934 -0.112674 22 6 0 5.611437 -1.345105 -0.315895 23 6 0 6.253260 -0.110462 -0.427010 24 6 0 5.505553 1.067925 -0.333262 25 6 0 4.129332 1.015479 -0.130449 26 1 0 3.565761 1.942910 -0.061291 27 1 0 6.000240 2.032613 -0.419453 28 1 0 7.327963 -0.064194 -0.585705 29 1 0 6.184113 -2.266696 -0.387776 30 1 0 3.734011 -2.362443 -0.026219 31 1 0 1.631012 -1.359176 0.268749 32 1 0 1.414993 1.698393 0.263038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5226849 0.1301475 0.1234279 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1072.3798443344 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004665 -0.000673 -0.000724 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744776982 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10732888D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1429930050 words. Actual scratch disk usage= 1415675970 words. GetIJB would need an additional 58465984 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174851553D+00 E2= -0.3121180437D+00 alpha-beta T2 = 0.6121326185D+00 E2= -0.1696193936D+01 beta-beta T2 = 0.1174851553D+00 E2= -0.3121180437D+00 ANorm= 0.1359081649D+01 E2 = -0.2320430024D+01 EUMP2 = -0.72906520700553D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=8.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-04 Max=9.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.11D-05 Max=1.62D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.37D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=4.45D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.70D-06 Max=2.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.93D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.13D-07 Max=2.66D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.89D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.28D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.27D-09 Max=2.05D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.17D-09 Max=6.34D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.64D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-10 Max=6.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.19D-11 Max=1.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.67D-11 Max=4.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000272837 0.000237710 0.000065083 2 6 0.001007091 0.000361923 0.000162031 3 6 -0.000418705 -0.000896235 -0.000997022 4 6 -0.000311783 0.000130038 0.001139144 5 6 0.000175035 0.000117355 -0.000669407 6 6 0.000199152 0.000021498 0.000282789 7 6 0.000210960 0.000038940 -0.000006100 8 6 -0.000205598 0.000043787 0.000013642 9 6 0.000126153 0.000119911 0.000129952 10 6 -0.000171845 -0.000637360 0.000408761 11 1 0.000317769 0.000213782 0.000698513 12 1 0.000046507 -0.000022209 -0.000012857 13 1 0.000046382 -0.000026790 0.000017320 14 1 -0.000040706 0.000045448 -0.000056715 15 1 0.000035155 -0.000037121 0.000038692 16 1 -0.000035242 0.000293320 -0.000002516 17 1 -0.000025275 -0.000023898 0.000291029 18 8 -0.000667595 0.000023634 -0.001477693 19 6 0.000094679 -0.000063066 -0.000046175 20 6 -0.000029408 -0.000040770 0.000041135 21 6 0.000016991 -0.000024764 0.000061516 22 6 -0.000051856 0.000005855 -0.000043834 23 6 -0.000006528 0.000011786 -0.000048895 24 6 0.000037803 0.000017107 -0.000060383 25 6 0.000013446 0.000001479 0.000049435 26 1 -0.000018863 0.000000740 -0.000003818 27 1 -0.000019169 -0.000006077 0.000020574 28 1 0.000005002 -0.000006376 0.000026562 29 1 0.000026498 -0.000000452 0.000015179 30 1 0.000013715 0.000007559 -0.000015951 31 1 0.000009481 0.000014939 0.000031515 32 1 -0.000106407 0.000078306 -0.000051505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477693 RMS 0.000315614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004403482 RMS 0.000703726 Search for a local minimum. Step number 12 out of a maximum of 166 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 9 10 11 12 DE= -6.18D-06 DEPred=-6.68D-05 R= 9.25D-02 Trust test= 9.25D-02 RLast= 1.79D-01 DXMaxT set to 5.59D-01 ITU= -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00023 0.00896 0.02018 0.02598 0.02665 Eigenvalues --- 0.02722 0.02732 0.02753 0.02753 0.02767 Eigenvalues --- 0.02774 0.02775 0.02786 0.02799 0.02803 Eigenvalues --- 0.02808 0.02834 0.02836 0.02850 0.02854 Eigenvalues --- 0.02859 0.02865 0.02872 0.02872 0.02881 Eigenvalues --- 0.02882 0.02928 0.03454 0.04622 0.15511 Eigenvalues --- 0.15755 0.15984 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16037 0.16144 0.21429 0.21872 Eigenvalues --- 0.21997 0.22000 0.22004 0.22044 0.22187 Eigenvalues --- 0.23104 0.23467 0.24185 0.24861 0.24976 Eigenvalues --- 0.25481 0.33032 0.33063 0.33160 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33325 0.33547 0.33600 0.33955 0.36400 Eigenvalues --- 0.40408 0.49851 0.50166 0.50207 0.50926 Eigenvalues --- 0.50963 0.53250 0.53534 0.54613 0.55417 Eigenvalues --- 0.55490 0.56081 0.56412 0.56591 0.57070 Eigenvalues --- 0.57174 0.57759 0.58709 1.00118 1.06833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.47661185D-05. DidBck=T Rises=F En-DIIS coefs: 0.50863 0.49137 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.31951953 RMS(Int)= 0.14184384 Iteration 2 RMS(Cart)= 0.27648733 RMS(Int)= 0.10779666 Iteration 3 RMS(Cart)= 0.20111519 RMS(Int)= 0.07528768 Iteration 4 RMS(Cart)= 0.20581679 RMS(Int)= 0.04337927 Iteration 5 RMS(Cart)= 0.21425130 RMS(Int)= 0.01218824 Iteration 6 RMS(Cart)= 0.07830485 RMS(Int)= 0.00087285 Iteration 7 RMS(Cart)= 0.00140315 RMS(Int)= 0.00058664 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00058664 Iteration 1 RMS(Cart)= 0.31435195 RMS(Int)= 0.12494664 Iteration 2 RMS(Cart)= 0.25565851 RMS(Int)= 0.09125128 Iteration 3 RMS(Cart)= 0.19943152 RMS(Int)= 0.05889656 Iteration 4 RMS(Cart)= 0.20543122 RMS(Int)= 0.02711663 Iteration 5 RMS(Cart)= 0.17824603 RMS(Int)= 0.00349947 Iteration 6 RMS(Cart)= 0.00794782 RMS(Int)= 0.00046412 Iteration 7 RMS(Cart)= 0.00001326 RMS(Int)= 0.00046407 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046407 ITry= 2 IFail=0 DXMaxC= 3.67D+00 DCOld= 3.96D+00 DXMaxT= 5.59D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30730069 RMS(Int)= 0.10812035 Iteration 2 RMS(Cart)= 0.23751315 RMS(Int)= 0.07471248 Iteration 3 RMS(Cart)= 0.19796250 RMS(Int)= 0.04250096 Iteration 4 RMS(Cart)= 0.20495788 RMS(Int)= 0.01130973 Iteration 5 RMS(Cart)= 0.07039450 RMS(Int)= 0.00062933 Iteration 6 RMS(Cart)= 0.00114967 RMS(Int)= 0.00035600 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00035600 ITry= 3 IFail=0 DXMaxC= 3.35D+00 DCOld= 3.67D+00 DXMaxT= 5.59D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.29495530 RMS(Int)= 0.09127060 Iteration 2 RMS(Cart)= 0.22511101 RMS(Int)= 0.05811293 Iteration 3 RMS(Cart)= 0.19717460 RMS(Int)= 0.02607266 Iteration 4 RMS(Cart)= 0.16389091 RMS(Int)= 0.00312163 Iteration 5 RMS(Cart)= 0.00758475 RMS(Int)= 0.00026248 Iteration 6 RMS(Cart)= 0.00001023 RMS(Int)= 0.00026242 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026242 ITry= 4 IFail=0 DXMaxC= 3.00D+00 DCOld= 3.35D+00 DXMaxT= 5.59D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.28147765 RMS(Int)= 0.07445628 Iteration 2 RMS(Cart)= 0.21420211 RMS(Int)= 0.04152556 Iteration 3 RMS(Cart)= 0.19649382 RMS(Int)= 0.01019482 Iteration 4 RMS(Cart)= 0.06005733 RMS(Int)= 0.00042820 Iteration 5 RMS(Cart)= 0.00089722 RMS(Int)= 0.00018339 Iteration 6 RMS(Cart)= 0.00000022 RMS(Int)= 0.00018339 ITry= 5 IFail=0 DXMaxC= 2.64D+00 DCOld= 3.00D+00 DXMaxT= 5.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80738 0.00002 0.00339 -0.02436 -0.01122 2.79616 R2 2.55167 -0.00009 -0.00058 0.00427 0.00198 2.55365 R3 2.05519 -0.00005 -0.00013 0.00087 0.00040 2.05559 R4 2.79781 0.00045 -0.00004 -0.00102 -0.00066 2.79715 R5 2.34112 -0.00017 -0.00185 0.01279 0.00582 2.34694 R6 2.56339 0.00204 0.00023 -0.00479 -0.00265 2.56074 R7 2.05892 -0.00021 -0.00037 0.00473 0.00247 2.06139 R8 2.77555 0.00028 0.00005 0.00772 0.00468 2.78023 R9 2.06408 0.00001 0.00012 -0.00056 -0.00022 2.06386 R10 2.66185 0.00043 -0.00045 0.00411 0.00208 2.66393 R11 2.65654 0.00029 -0.00107 0.00546 0.00232 2.65887 R12 2.63143 -0.00014 -0.00043 -0.00093 -0.00103 2.63040 R13 2.05807 0.00000 0.00013 -0.00022 0.00000 2.05807 R14 2.64001 -0.00007 -0.00009 0.00421 0.00233 2.64234 R15 2.05513 -0.00003 0.00010 0.00062 0.00047 2.05561 R16 2.63896 -0.00008 -0.00064 -0.00230 -0.00209 2.63686 R17 2.05516 -0.00001 0.00011 0.00026 0.00027 2.05543 R18 2.63593 0.00013 -0.00016 0.00821 0.00481 2.64074 R19 2.05517 -0.00003 0.00013 0.00028 0.00030 2.05547 R20 2.04488 -0.00074 -0.00011 -0.00003 -0.00013 2.04475 R21 2.76152 -0.00005 0.00080 -0.00611 -0.00287 2.75865 R22 2.06239 0.00001 -0.00006 0.00066 0.00034 2.06273 R23 2.65729 -0.00002 -0.00107 0.00732 0.00332 2.66060 R24 2.65965 0.00000 -0.00087 0.00589 0.00267 2.66232 R25 2.63418 0.00005 -0.00007 -0.00054 -0.00040 2.63378 R26 2.05733 -0.00002 0.00009 0.00013 0.00017 2.05750 R27 2.63793 0.00002 -0.00047 0.00220 0.00085 2.63878 R28 2.05490 -0.00003 0.00013 0.00018 0.00024 2.05514 R29 2.64322 0.00002 -0.00040 0.00181 0.00068 2.64390 R30 2.05478 -0.00003 0.00013 0.00008 0.00018 2.05495 R31 2.63064 0.00004 -0.00020 0.00033 -0.00001 2.63063 R32 2.05517 -0.00003 0.00012 0.00026 0.00028 2.05545 R33 2.05496 -0.00002 0.00004 0.00020 0.00016 2.05512 A1 2.09557 -0.00014 -0.00156 0.01286 0.00611 2.10168 A2 2.05980 0.00018 0.00048 -0.00661 -0.00353 2.05627 A3 2.12781 -0.00004 0.00108 -0.00639 -0.00280 2.12501 A4 2.00029 -0.00059 -0.00104 -0.00628 -0.00489 1.99540 A5 2.11666 -0.00158 -0.00105 0.00827 0.00383 2.12049 A6 2.16612 0.00217 0.00207 -0.00140 0.00115 2.16727 A7 2.25397 0.00401 -0.00382 -0.00369 -0.00599 2.24798 A8 2.00141 -0.00182 0.00197 -0.00735 -0.00239 1.99902 A9 2.02382 -0.00223 0.00044 0.01155 0.00741 2.03123 A10 2.30867 0.00440 -0.00089 -0.03157 -0.02090 2.28777 A11 1.99891 -0.00220 0.00116 0.00550 0.00339 2.00230 A12 1.97434 -0.00221 -0.00017 0.01923 0.01028 1.98462 A13 2.03527 -0.00160 0.00172 -0.00804 -0.00384 2.03143 A14 2.17510 0.00208 -0.00283 0.00969 0.00225 2.17735 A15 2.07122 -0.00050 -0.00019 0.00608 0.00316 2.07438 A16 2.11132 0.00036 -0.00011 -0.00377 -0.00223 2.10909 A17 2.08166 -0.00016 0.00017 0.00065 0.00050 2.08216 A18 2.08999 -0.00020 -0.00023 0.00351 0.00182 2.09181 A19 2.09264 -0.00002 -0.00031 0.00368 0.00183 2.09447 A20 2.09212 0.00000 0.00033 -0.00261 -0.00122 2.09090 A21 2.09827 0.00002 -0.00015 -0.00057 -0.00048 2.09779 A22 2.08667 -0.00011 0.00026 -0.00033 -0.00002 2.08665 A23 2.09773 0.00003 -0.00015 -0.00154 -0.00104 2.09668 A24 2.09879 0.00007 -0.00014 0.00183 0.00099 2.09978 A25 2.10883 0.00021 -0.00050 0.00255 0.00110 2.10992 A26 2.09240 -0.00008 -0.00016 0.00182 0.00088 2.09328 A27 2.08192 -0.00013 0.00049 -0.00400 -0.00197 2.07995 A28 2.09487 0.00005 0.00037 -0.00626 -0.00334 2.09153 A29 2.08749 0.00008 -0.00017 -0.01309 -0.00837 2.07911 A30 2.10076 -0.00013 -0.00050 0.02041 0.01139 2.11214 A31 2.22675 0.00004 0.00025 -0.00233 -0.00115 2.22561 A32 2.02194 -0.00005 0.00042 -0.00223 -0.00092 2.02102 A33 2.03449 0.00001 -0.00067 0.00456 0.00206 2.03655 A34 2.06587 0.00001 0.00013 -0.00110 -0.00053 2.06534 A35 2.15091 -0.00001 -0.00046 0.00407 0.00198 2.15289 A36 2.06640 0.00000 0.00033 -0.00297 -0.00145 2.06495 A37 2.11159 0.00000 -0.00017 0.00142 0.00068 2.11227 A38 2.07807 0.00000 0.00062 -0.00420 -0.00190 2.07617 A39 2.09352 -0.00001 -0.00045 0.00278 0.00122 2.09474 A40 2.09472 0.00000 -0.00005 0.00049 0.00024 2.09496 A41 2.09154 -0.00001 0.00012 -0.00074 -0.00032 2.09122 A42 2.09692 0.00000 -0.00007 0.00025 0.00008 2.09700 A43 2.08749 -0.00001 0.00011 -0.00087 -0.00042 2.08708 A44 2.09866 0.00000 -0.00005 0.00037 0.00018 2.09884 A45 2.09703 0.00000 -0.00006 0.00050 0.00024 2.09727 A46 2.10192 -0.00001 -0.00028 0.00228 0.00109 2.10300 A47 2.09304 0.00001 -0.00008 0.00035 0.00012 2.09317 A48 2.08823 0.00000 0.00037 -0.00263 -0.00121 2.08702 A49 2.10425 0.00001 0.00006 -0.00035 -0.00015 2.10410 A50 2.09663 -0.00001 0.00011 -0.00020 -0.00001 2.09663 A51 2.08230 0.00000 -0.00017 0.00055 0.00015 2.08245 D1 -3.10911 -0.00011 0.00961 -0.02515 -0.00549 -3.11460 D2 0.01712 -0.00010 0.00789 0.01607 0.01754 0.03466 D3 0.02697 -0.00008 0.00947 -0.05319 -0.02245 0.00452 D4 -3.12998 -0.00007 0.00775 -0.01196 0.00058 -3.12941 D5 3.13673 0.00003 -0.00008 -0.02795 -0.01685 3.11989 D6 -0.00477 0.00002 -0.00015 -0.02726 -0.01651 -0.02127 D7 0.00088 0.00000 0.00007 0.00121 0.00080 0.00167 D8 -3.14062 -0.00001 0.00000 0.00190 0.00114 -3.13949 D9 2.77053 -0.00058 -0.03343 -0.99889 -0.63276 2.13777 D10 -0.27017 -0.00002 -0.01818 -1.00600 -0.62181 -0.89198 D11 -0.35521 -0.00055 -0.03162 -1.04154 -0.65652 -1.01173 D12 2.88728 0.00001 -0.01637 -1.04865 -0.64557 2.24171 D13 0.05021 0.00047 0.01837 -0.25576 -0.13497 -0.08477 D14 -3.03250 0.00082 0.01586 -0.09815 -0.04310 -3.07560 D15 3.08983 -0.00007 0.00304 -0.24949 -0.14658 2.94325 D16 0.00712 0.00028 0.00054 -0.09188 -0.05470 -0.04758 D17 -2.56136 0.00050 0.01000 0.38323 0.23994 -2.32142 D18 0.64196 0.00085 0.02914 0.23413 0.16969 0.81164 D19 0.52198 0.00015 0.01251 0.22699 0.14863 0.67061 D20 -2.55789 0.00050 0.03165 0.07789 0.07838 -2.47951 D21 -3.13063 0.00002 0.00814 -0.08443 -0.04256 3.11001 D22 0.03321 0.00009 0.01492 -0.10508 -0.04812 -0.01491 D23 -0.04692 -0.00021 -0.00998 0.05557 0.02333 -0.02359 D24 3.11692 -0.00014 -0.00320 0.03492 0.01776 3.13468 D25 3.11176 -0.00022 -0.01085 0.11277 0.05695 -3.11447 D26 -0.04268 -0.00009 -0.02407 0.20657 0.09975 0.05708 D27 0.03307 0.00017 0.00856 -0.03871 -0.01467 0.01840 D28 -3.12137 0.00030 -0.00466 0.05508 0.02813 -3.09324 D29 0.03396 0.00009 0.01006 -0.06114 -0.02657 0.00739 D30 -3.12642 0.00010 0.00369 -0.03080 -0.01474 -3.14117 D31 -3.12998 0.00003 0.00325 -0.04042 -0.02099 3.13221 D32 -0.00718 0.00004 -0.00312 -0.01009 -0.00916 -0.01634 D33 -0.00668 0.00007 -0.00858 0.04882 0.02076 0.01408 D34 3.13320 -0.00005 -0.00251 0.02009 0.00954 -3.14045 D35 -3.12942 0.00006 -0.00219 0.01840 0.00889 -3.12053 D36 0.01046 -0.00005 0.00388 -0.01034 -0.00232 0.00814 D37 -0.00679 -0.00009 0.00732 -0.03284 -0.01243 -0.01922 D38 3.12570 -0.00014 -0.00288 0.01353 0.00517 3.13087 D39 3.13651 0.00002 0.00124 -0.00408 -0.00119 3.13532 D40 -0.01417 -0.00003 -0.00895 0.04229 0.01640 0.00223 D41 -0.00677 -0.00004 -0.00739 0.02822 0.00956 0.00279 D42 -3.13542 -0.00017 0.00592 -0.06604 -0.03392 3.11385 D43 -3.13932 0.00001 0.00275 -0.01790 -0.00792 3.13594 D44 0.01521 -0.00011 0.01607 -0.11217 -0.05139 -0.03618 D45 3.13994 -0.00002 0.00045 -0.00691 -0.00369 3.13625 D46 -0.00165 -0.00002 0.00056 -0.00803 -0.00426 -0.00590 D47 -0.00175 -0.00001 0.00053 -0.00760 -0.00403 -0.00578 D48 3.13985 -0.00001 0.00064 -0.00872 -0.00460 3.13526 D49 -3.14103 0.00000 0.00010 0.00072 0.00054 -3.14049 D50 0.00042 0.00000 0.00024 -0.00190 -0.00090 -0.00048 D51 0.00056 0.00000 0.00000 0.00179 0.00107 0.00163 D52 -3.14118 0.00000 0.00013 -0.00083 -0.00036 -3.14154 D53 3.14092 0.00000 -0.00008 -0.00078 -0.00054 3.14038 D54 -0.00128 0.00000 -0.00007 -0.00273 -0.00171 -0.00299 D55 -0.00066 0.00000 0.00003 -0.00191 -0.00111 -0.00177 D56 3.14032 0.00000 0.00004 -0.00386 -0.00228 3.13804 D57 -0.00020 0.00000 0.00002 -0.00124 -0.00072 -0.00092 D58 -3.14151 0.00000 -0.00013 0.00064 0.00025 -3.14126 D59 3.14155 0.00000 -0.00011 0.00140 0.00073 -3.14091 D60 0.00024 0.00000 -0.00027 0.00328 0.00170 0.00194 D61 -0.00007 0.00000 -0.00007 0.00076 0.00038 0.00031 D62 -3.14144 0.00000 0.00003 0.00021 0.00016 -3.14128 D63 3.14124 0.00000 0.00008 -0.00113 -0.00060 3.14064 D64 -0.00013 0.00000 0.00019 -0.00168 -0.00082 -0.00095 D65 -0.00004 0.00000 0.00011 -0.00089 -0.00043 -0.00046 D66 -3.14120 0.00000 0.00006 0.00045 0.00033 -3.14087 D67 3.14134 0.00000 0.00000 -0.00034 -0.00020 3.14113 D68 0.00017 0.00000 -0.00005 0.00100 0.00055 0.00072 D69 0.00041 0.00000 -0.00009 0.00148 0.00080 0.00121 D70 -3.14058 0.00000 -0.00009 0.00342 0.00196 -3.13862 D71 3.14158 0.00000 -0.00004 0.00015 0.00005 -3.14155 D72 0.00059 0.00000 -0.00004 0.00209 0.00121 0.00180 Item Value Threshold Converged? Maximum Force 0.004403 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 2.638747 0.001800 NO RMS Displacement 0.730812 0.001200 NO Predicted change in Energy=-5.298664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256537 -0.842318 0.061637 2 6 0 0.412474 -1.634584 1.301560 3 6 0 1.696420 -1.418689 2.005714 4 6 0 1.907602 -1.003929 3.278363 5 6 0 0.967839 -0.553683 4.316948 6 6 0 1.312653 0.627690 5.004472 7 6 0 0.471795 1.157466 5.979055 8 6 0 -0.728139 0.512045 6.293279 9 6 0 -1.065557 -0.671746 5.636134 10 6 0 -0.231419 -1.208824 4.651985 11 1 0 -0.478340 -2.139908 4.159119 12 1 0 -1.992672 -1.184275 5.882874 13 1 0 -1.387249 0.924784 7.053727 14 1 0 0.754446 2.070264 6.498840 15 1 0 2.242464 1.137165 4.755492 16 1 0 2.957232 -0.860297 3.543745 17 1 0 2.581129 -1.519032 1.375511 18 8 0 -0.473408 -2.413875 1.689315 19 6 0 -0.882011 -0.921088 -0.661969 20 6 0 -1.209691 -0.195616 -1.885641 21 6 0 -2.459842 -0.432347 -2.488426 22 6 0 -2.829862 0.228539 -3.658388 23 6 0 -1.956265 1.142725 -4.250817 24 6 0 -0.710843 1.388684 -3.662695 25 6 0 -0.339075 0.729963 -2.494049 26 1 0 0.632445 0.937769 -2.051700 27 1 0 -0.026220 2.100144 -4.118989 28 1 0 -2.241389 1.660613 -5.163512 29 1 0 -3.800567 0.030971 -4.107193 30 1 0 -3.140903 -1.145585 -2.027022 31 1 0 -1.640044 -1.608214 -0.281537 32 1 0 1.074850 -0.186874 -0.228200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479666 0.000000 3 C 2.486947 1.480190 0.000000 4 C 3.619318 2.557516 1.355087 0.000000 5 C 4.323995 3.251053 2.573105 1.471235 0.000000 6 C 5.263831 4.431677 3.650684 2.448590 1.409690 7 C 6.249905 5.447754 4.891188 3.745251 2.436532 8 C 6.452694 5.552142 5.290505 4.281942 2.813895 9 C 5.731670 4.679761 4.622379 3.809081 2.426703 10 C 4.630737 3.438200 3.280756 2.550339 1.407011 11 H 4.360406 3.035547 3.144343 2.785480 2.152314 12 H 6.250014 5.193837 5.356932 4.693414 3.407990 13 H 7.396892 6.548038 6.362650 5.369297 3.901572 14 H 7.082981 6.391757 5.766133 4.599119 3.419252 15 H 5.467589 4.791774 3.793656 2.622655 2.162396 16 H 4.406718 3.478895 2.065669 1.092145 2.156279 17 H 2.754621 2.172990 1.090841 2.083223 3.490939 18 O 2.377383 1.241948 2.408040 3.190961 3.527317 19 C 1.351333 2.457685 3.743320 4.828563 5.324147 20 C 2.521891 3.854905 5.008396 6.085871 6.583461 21 C 3.748281 4.905055 6.200377 7.256523 7.620816 22 C 4.950876 6.211687 7.435230 8.490057 8.867942 23 C 5.237762 6.644792 7.684213 8.730759 9.210580 24 C 4.447902 5.919950 6.768095 7.794814 8.382450 25 C 3.059142 4.534595 5.385890 6.432315 7.053046 26 H 2.788585 4.231990 4.811190 5.814275 6.549549 27 H 5.120123 6.597196 7.270602 8.252015 8.899213 28 H 6.309237 7.726479 8.739923 9.776460 10.250921 29 H 5.882335 7.055381 8.347815 9.391520 9.697715 30 H 3.999633 4.893370 6.303748 7.324929 7.581429 31 H 2.073977 2.592242 4.049621 5.062000 5.390655 32 H 1.087772 2.207889 2.625660 3.695543 4.561181 6 7 8 9 10 6 C 0.000000 7 C 1.391947 0.000000 8 C 2.416450 1.398265 0.000000 9 C 2.782699 2.413931 1.395368 0.000000 10 C 2.425116 2.802669 2.429396 1.397421 0.000000 11 H 3.403215 3.884276 3.413194 2.163769 1.082038 12 H 3.870397 3.400970 2.155221 1.087708 2.148883 13 H 3.402526 2.159885 1.087686 2.159159 3.414175 14 H 2.150756 1.087781 2.160639 3.402248 3.890401 15 H 1.089085 2.152392 3.402947 3.871782 3.410935 16 H 2.655648 4.022375 4.798460 4.538334 3.393695 17 H 4.403045 5.727613 6.265858 5.671783 4.329196 18 O 4.840598 5.661250 5.460987 4.354656 3.207510 19 C 6.270870 7.089173 7.103029 6.305708 5.361359 20 C 7.383339 8.155469 8.223589 7.538207 6.687612 21 C 8.455703 9.100563 9.000501 8.246806 7.520256 22 C 9.610665 10.229573 10.175131 9.503232 8.824977 23 C 9.829113 10.514085 10.634097 10.091455 9.368285 24 C 8.932716 9.716760 9.994509 9.530971 8.724150 25 C 7.678963 8.522544 8.798636 8.282055 7.405152 26 H 7.095660 8.035366 8.465879 8.035953 7.091792 27 H 9.337999 10.154169 10.556045 10.194411 9.376639 28 H 10.820630 11.479170 11.613234 11.111023 10.421978 29 H 10.465349 11.011561 10.855463 10.144285 9.539345 30 H 8.510027 9.080358 8.820237 7.953336 7.285481 31 H 6.454423 7.162672 6.968162 6.018790 5.146200 32 H 5.301030 6.379729 6.802128 6.261537 5.154311 11 12 13 14 15 11 H 0.000000 12 H 2.485511 0.000000 13 H 4.312449 2.487080 0.000000 14 H 4.971881 4.303265 2.491361 0.000000 15 H 4.300889 4.959481 4.301373 2.474699 0.000000 16 H 3.717424 5.484344 5.863532 4.708825 2.443169 17 H 4.182620 6.430244 7.345911 6.516772 4.312116 18 O 2.484957 4.626663 6.384251 6.689294 5.421004 19 C 4.989124 6.643628 7.949495 7.931163 6.583891 20 C 6.391734 7.870217 9.011055 8.904581 7.602521 21 C 7.143666 8.417975 9.697677 9.867404 8.777778 22 C 8.500153 9.681560 10.831218 10.927419 9.866482 23 C 9.148058 10.397497 11.320954 11.124900 9.936949 24 C 8.584042 9.969006 10.747763 10.289237 8.924749 25 C 7.247082 8.750515 9.607114 9.157742 7.706231 26 H 7.019986 8.622747 9.326743 8.626074 6.997841 27 H 9.311795 10.709416 11.316512 10.646531 9.210356 28 H 10.220751 11.409553 12.269145 12.047958 10.897962 29 H 9.169614 10.224810 11.453783 11.721553 10.783741 30 H 6.807809 7.992896 9.477433 9.909881 8.955115 31 H 4.620788 6.189025 7.764412 8.077023 6.926950 32 H 5.047307 6.910117 7.766864 7.102844 5.287115 16 17 18 19 20 16 H 0.000000 17 H 2.297091 0.000000 18 O 4.197834 3.198345 0.000000 19 C 5.694867 4.062290 2.814943 0.000000 20 C 6.876284 5.172703 4.271194 1.459814 0.000000 21 C 8.118801 6.443778 5.032484 2.462593 1.407931 22 C 9.303050 7.594272 6.413514 3.754237 2.438749 23 C 9.429197 7.702497 7.080498 4.277053 2.818260 24 C 8.393179 6.683966 6.569615 3.790607 2.432443 25 C 7.060420 5.344068 5.234720 2.525325 1.408840 26 H 6.320339 4.645322 5.143114 2.771331 2.169240 27 H 8.739719 7.077162 7.369718 4.670247 3.414522 28 H 10.449736 8.725001 8.166300 5.364418 3.905692 29 H 10.246905 8.555033 7.116654 4.614538 3.420421 30 H 8.264508 6.667709 4.747131 2.648842 2.156852 31 H 6.027198 4.535643 2.427836 1.091552 2.180318 32 H 4.269008 2.572044 3.321671 2.134603 2.822466 21 22 23 24 25 21 C 0.000000 22 C 1.393735 0.000000 23 C 2.416706 1.396382 0.000000 24 C 2.784611 2.415823 1.399093 0.000000 25 C 2.418398 2.794840 2.423203 1.392069 0.000000 26 H 3.410306 3.882270 3.402873 2.145472 1.087523 27 H 3.872307 3.402274 2.158496 1.087699 2.148419 28 H 3.403570 2.159291 1.087435 2.160780 3.407483 29 H 2.152351 1.087533 2.158258 3.404021 3.882364 30 H 1.088781 2.155531 3.403674 3.873388 3.403826 31 H 2.631557 4.023985 4.839716 4.612704 3.472002 32 H 4.202728 5.213975 5.209313 4.179334 2.823800 26 27 28 29 30 26 H 0.000000 27 H 2.461430 0.000000 28 H 4.297069 2.488211 0.000000 29 H 4.969802 4.304337 2.490498 0.000000 30 H 4.310351 4.961082 4.303654 2.479224 0.000000 31 H 3.844439 5.575158 5.905974 4.689396 2.348047 32 H 2.187623 4.645540 6.226392 6.234079 4.682676 31 32 31 H 0.000000 32 H 3.064914 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906121 1.009806 0.153894 2 6 0 -0.389977 1.217628 0.836794 3 6 0 -1.352057 2.049005 0.079050 4 6 0 -2.606241 1.737661 -0.328806 5 6 0 -3.367182 0.481493 -0.241954 6 6 0 -4.029078 0.067381 -1.415679 7 6 0 -4.744839 -1.125998 -1.448074 8 6 0 -4.821368 -1.926714 -0.304332 9 6 0 -4.190829 -1.512320 0.869444 10 6 0 -3.464767 -0.319050 0.910994 11 1 0 -2.996355 0.017010 1.826668 12 1 0 -4.254792 -2.125504 1.765559 13 1 0 -5.379218 -2.860159 -0.327648 14 1 0 -5.248870 -1.429403 -2.363042 15 1 0 -3.963776 0.684812 -2.310454 16 1 0 -3.093885 2.505625 -0.933137 17 1 0 -0.949949 2.999960 -0.272984 18 8 0 -0.619358 0.729924 1.955706 19 6 0 1.863609 0.243796 0.721825 20 6 0 3.178468 -0.083703 0.178735 21 6 0 4.032911 -0.900439 0.943677 22 6 0 5.300700 -1.246881 0.479797 23 6 0 5.741243 -0.783889 -0.761751 24 6 0 4.902777 0.027990 -1.533299 25 6 0 3.636020 0.375233 -1.072206 26 1 0 2.999045 1.005051 -1.688891 27 1 0 5.239917 0.391250 -2.501528 28 1 0 6.729612 -1.052210 -1.127328 29 1 0 5.944489 -1.879220 1.086767 30 1 0 3.689868 -1.261036 1.912045 31 1 0 1.618662 -0.175585 1.699376 32 1 0 1.047052 1.474020 -0.819704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9309850 0.1492937 0.1470110 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1081.8619801420 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945223 0.326245 0.004472 -0.009904 Ang= 38.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.740780064 A.U. after 17 cycles NFock= 17 Conv=0.72D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1472972712 words. Actual scratch disk usage= 1459530152 words. GetIJB would need an additional 58496758 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1173324898D+00 E2= -0.3119045271D+00 alpha-beta T2 = 0.6132630787D+00 E2= -0.1697713096D+01 beta-beta T2 = 0.1173324898D+00 E2= -0.3119045271D+00 ANorm= 0.1359385177D+01 E2 = -0.2321522150D+01 EUMP2 = -0.72906230221440D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.43D-03 Max=8.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.27D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-04 Max=7.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.79D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.13D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.55D-06 Max=2.53D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.75D-06 Max=5.35D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.12D-07 Max=3.18D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.34D-07 Max=6.64D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.44D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.93D-08 Max=6.41D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.62D-09 Max=2.68D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.03D-09 Max=1.17D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-09 Max=2.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.84D-10 Max=1.35D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.64D-10 Max=5.62D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.14D-11 Max=1.44D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.95D-11 Max=4.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000445428 0.000698304 -0.003831944 2 6 -0.009657410 -0.001574843 0.000238659 3 6 0.003255215 -0.000092454 0.006848960 4 6 0.003192398 0.000555089 -0.003783167 5 6 -0.003371528 0.000494227 -0.000187729 6 6 -0.000242464 -0.002346730 -0.000441531 7 6 -0.000767401 0.000026979 0.000896826 8 6 0.001128488 0.000548880 -0.000021092 9 6 -0.000915780 -0.001760076 -0.001849268 10 6 0.003846086 0.002868140 -0.000046033 11 1 -0.001857696 -0.001603178 -0.002558716 12 1 0.000210417 -0.000121480 0.000380023 13 1 0.000135097 -0.000373629 -0.000057800 14 1 -0.000353278 0.000126483 -0.000330429 15 1 0.000011167 -0.000264819 0.000256709 16 1 -0.000281137 0.000878614 0.000004102 17 1 -0.000172785 -0.001924701 -0.000127156 18 8 0.005649366 0.004269272 0.003602331 19 6 0.000792592 -0.000764684 0.001195706 20 6 -0.001050784 0.000947456 -0.001970061 21 6 0.001314420 -0.000064551 0.000876616 22 6 0.000048754 0.000243119 -0.000242020 23 6 0.000083211 -0.000225858 0.000320373 24 6 -0.000069376 0.000110927 -0.000178691 25 6 -0.000623870 -0.000845424 0.000731090 26 1 -0.000068848 -0.000025633 -0.000038401 27 1 -0.000134531 -0.000063516 0.000009571 28 1 0.000035475 -0.000047289 0.000099065 29 1 0.000120385 0.000022140 0.000022602 30 1 -0.000076945 0.000111128 -0.000132227 31 1 -0.000096341 0.000276940 -0.000158409 32 1 0.000362533 -0.000078829 0.000472041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657410 RMS 0.001878746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014841644 RMS 0.002520015 Search for a local minimum. Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 13 12 DE= 2.90D-03 DEPred=-5.30D-04 R=-5.48D+00 Trust test=-5.48D+00 RLast= 1.35D+00 DXMaxT set to 2.79D-01 ITU= -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00971 0.02022 0.02601 0.02666 Eigenvalues --- 0.02718 0.02731 0.02753 0.02753 0.02767 Eigenvalues --- 0.02774 0.02775 0.02788 0.02799 0.02808 Eigenvalues --- 0.02818 0.02836 0.02842 0.02854 0.02859 Eigenvalues --- 0.02865 0.02872 0.02872 0.02881 0.02881 Eigenvalues --- 0.02909 0.03049 0.03596 0.04614 0.15537 Eigenvalues --- 0.15743 0.15977 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16053 0.16100 0.21435 0.21810 Eigenvalues --- 0.21999 0.22000 0.22004 0.22049 0.22196 Eigenvalues --- 0.23115 0.23480 0.24165 0.24841 0.24973 Eigenvalues --- 0.25422 0.33031 0.33064 0.33159 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33325 0.33547 0.33601 0.33875 0.36140 Eigenvalues --- 0.40575 0.49826 0.50159 0.50205 0.50891 Eigenvalues --- 0.51047 0.52902 0.53570 0.54612 0.55421 Eigenvalues --- 0.55491 0.56053 0.56412 0.56590 0.57070 Eigenvalues --- 0.57181 0.57728 0.58614 0.97570 1.03415 RFO step: Lambda=-7.22481580D-05 EMin= 3.09501266D-03 Quartic linear search produced a step of -0.85005. Iteration 1 RMS(Cart)= 0.31746019 RMS(Int)= 0.05634777 Iteration 2 RMS(Cart)= 0.19770979 RMS(Int)= 0.02336764 Iteration 3 RMS(Cart)= 0.12505481 RMS(Int)= 0.00239951 Iteration 4 RMS(Cart)= 0.00698535 RMS(Int)= 0.00004107 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00004096 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79616 0.00250 0.00954 0.00173 0.01127 2.80744 R2 2.55365 -0.00050 -0.00168 -0.00032 -0.00200 2.55165 R3 2.05559 0.00010 -0.00034 -0.00006 -0.00040 2.05520 R4 2.79715 0.00239 0.00056 0.00070 0.00126 2.79841 R5 2.34694 -0.00558 -0.00495 -0.00112 -0.00607 2.34087 R6 2.56074 -0.00745 0.00225 0.00003 0.00228 2.56303 R7 2.06139 0.00011 -0.00210 -0.00056 -0.00266 2.05874 R8 2.78023 -0.00214 -0.00398 -0.00095 -0.00493 2.77530 R9 2.06386 -0.00015 0.00019 -0.00001 0.00017 2.06403 R10 2.66393 -0.00231 -0.00176 -0.00022 -0.00197 2.66196 R11 2.65887 -0.00276 -0.00197 -0.00071 -0.00266 2.65621 R12 2.63040 0.00084 0.00088 0.00014 0.00100 2.63140 R13 2.05807 -0.00017 0.00000 -0.00007 -0.00007 2.05800 R14 2.64234 -0.00019 -0.00198 0.00024 -0.00177 2.64057 R15 2.05561 -0.00014 -0.00040 -0.00019 -0.00059 2.05502 R16 2.63686 0.00052 0.00178 0.00012 0.00189 2.63875 R17 2.05543 -0.00026 -0.00023 -0.00020 -0.00043 2.05500 R18 2.64074 -0.00179 -0.00409 -0.00025 -0.00432 2.63642 R19 2.05547 -0.00004 -0.00025 -0.00015 -0.00040 2.05507 R20 2.04475 0.00297 0.00011 0.00038 0.00049 2.04524 R21 2.75865 0.00060 0.00244 0.00011 0.00255 2.76120 R22 2.06273 -0.00016 -0.00029 -0.00008 -0.00037 2.06237 R23 2.66060 -0.00135 -0.00282 -0.00045 -0.00327 2.65733 R24 2.66232 -0.00119 -0.00227 -0.00032 -0.00258 2.65974 R25 2.63378 0.00003 0.00034 0.00023 0.00057 2.63434 R26 2.05750 -0.00008 -0.00015 -0.00012 -0.00026 2.05724 R27 2.63878 -0.00042 -0.00072 0.00000 -0.00072 2.63806 R28 2.05514 -0.00012 -0.00020 -0.00017 -0.00037 2.05477 R29 2.64390 -0.00042 -0.00058 0.00002 -0.00056 2.64334 R30 2.05495 -0.00011 -0.00015 -0.00015 -0.00030 2.05465 R31 2.63063 -0.00006 0.00001 0.00016 0.00017 2.63080 R32 2.05545 -0.00013 -0.00024 -0.00017 -0.00041 2.05504 R33 2.05512 -0.00008 -0.00014 -0.00010 -0.00023 2.05489 A1 2.10168 -0.00026 -0.00520 -0.00089 -0.00609 2.09559 A2 2.05627 -0.00047 0.00300 0.00048 0.00348 2.05975 A3 2.12501 0.00074 0.00238 0.00042 0.00281 2.12782 A4 1.99540 0.00395 0.00416 0.00138 0.00552 2.00092 A5 2.12049 0.00384 -0.00326 -0.00127 -0.00455 2.11594 A6 2.16727 -0.00779 -0.00097 -0.00007 -0.00107 2.16620 A7 2.24798 -0.01234 0.00509 -0.00248 0.00262 2.25061 A8 1.99902 0.00531 0.00203 0.00142 0.00346 2.00248 A9 2.03123 0.00714 -0.00630 0.00000 -0.00629 2.02494 A10 2.28777 -0.01484 0.01777 -0.00245 0.01527 2.30303 A11 2.00230 0.00793 -0.00288 0.00209 -0.00084 2.00146 A12 1.98462 0.00711 -0.00874 0.00138 -0.00741 1.97721 A13 2.03143 0.00672 0.00326 0.00333 0.00633 2.03776 A14 2.17735 -0.00832 -0.00191 -0.00332 -0.00547 2.17188 A15 2.07438 0.00160 -0.00269 0.00011 -0.00271 2.07166 A16 2.10909 -0.00119 0.00190 -0.00029 0.00163 2.11072 A17 2.08216 0.00058 -0.00043 -0.00004 -0.00049 2.08167 A18 2.09181 0.00061 -0.00155 0.00027 -0.00130 2.09051 A19 2.09447 -0.00031 -0.00156 -0.00014 -0.00173 2.09274 A20 2.09090 0.00027 0.00104 0.00006 0.00110 2.09200 A21 2.09779 0.00003 0.00041 0.00006 0.00047 2.09827 A22 2.08665 0.00032 0.00002 0.00035 0.00033 2.08698 A23 2.09668 0.00005 0.00089 -0.00007 0.00082 2.09751 A24 2.09978 -0.00037 -0.00084 -0.00025 -0.00108 2.09870 A25 2.10992 -0.00111 -0.00093 -0.00068 -0.00162 2.10830 A26 2.09328 0.00042 -0.00075 0.00034 -0.00045 2.09283 A27 2.07995 0.00069 0.00167 0.00040 0.00203 2.08198 A28 2.09153 0.00068 0.00284 0.00058 0.00344 2.09497 A29 2.07911 -0.00004 0.00712 0.00013 0.00716 2.08627 A30 2.11214 -0.00063 -0.00968 -0.00052 -0.01028 2.10186 A31 2.22561 0.00005 0.00097 0.00023 0.00121 2.22681 A32 2.02102 0.00023 0.00078 -0.00013 0.00065 2.02168 A33 2.03655 -0.00028 -0.00175 -0.00011 -0.00186 2.03469 A34 2.06534 0.00008 0.00045 0.00019 0.00064 2.06598 A35 2.15289 -0.00047 -0.00168 -0.00036 -0.00205 2.15084 A36 2.06495 0.00040 0.00123 0.00018 0.00141 2.06636 A37 2.11227 -0.00009 -0.00058 -0.00008 -0.00066 2.11161 A38 2.07617 0.00022 0.00162 0.00027 0.00189 2.07806 A39 2.09474 -0.00012 -0.00103 -0.00019 -0.00122 2.09352 A40 2.09496 -0.00009 -0.00020 -0.00001 -0.00021 2.09475 A41 2.09122 0.00007 0.00027 -0.00009 0.00018 2.09141 A42 2.09700 0.00002 -0.00007 0.00010 0.00003 2.09703 A43 2.08708 -0.00003 0.00035 0.00001 0.00037 2.08745 A44 2.09884 0.00002 -0.00015 -0.00001 -0.00016 2.09867 A45 2.09727 0.00000 -0.00020 0.00000 -0.00020 2.09707 A46 2.10300 -0.00021 -0.00092 -0.00018 -0.00110 2.10190 A47 2.09317 0.00003 -0.00011 0.00011 0.00001 2.09317 A48 2.08702 0.00018 0.00103 0.00007 0.00110 2.08811 A49 2.10410 0.00003 0.00013 0.00008 0.00021 2.10431 A50 2.09663 -0.00002 0.00001 -0.00008 -0.00007 2.09656 A51 2.08245 -0.00001 -0.00013 0.00000 -0.00013 2.08232 D1 -3.11460 0.00012 0.00467 0.00485 0.00951 -3.10509 D2 0.03466 -0.00023 -0.01491 0.00030 -0.01460 0.02006 D3 0.00452 0.00017 0.01909 0.00536 0.02444 0.02895 D4 -3.12941 -0.00019 -0.00049 0.00081 0.00033 -3.12908 D5 3.11989 0.00004 0.01432 0.00071 0.01503 3.13492 D6 -0.02127 0.00009 0.01403 0.00070 0.01473 -0.00654 D7 0.00167 0.00001 -0.00068 0.00018 -0.00049 0.00118 D8 -3.13949 0.00006 -0.00097 0.00017 -0.00079 -3.14028 D9 2.13777 0.00292 0.53788 -0.02639 0.51146 2.64923 D10 -0.89198 0.00108 0.52857 -0.01448 0.51410 -0.37787 D11 -1.01173 0.00334 0.55807 -0.02172 0.53635 -0.47538 D12 2.24171 0.00150 0.54877 -0.00980 0.53899 2.78070 D13 -0.08477 0.00230 0.11473 0.03009 0.14482 0.06005 D14 -3.07560 -0.00043 0.03664 0.02092 0.05754 -3.01806 D15 2.94325 0.00404 0.12460 0.01806 0.14268 3.08592 D16 -0.04758 0.00131 0.04650 0.00889 0.05540 0.00782 D17 -2.32142 -0.00360 -0.20396 0.00341 -0.20054 -2.52196 D18 0.81164 -0.00353 -0.14424 0.01931 -0.12494 0.68671 D19 0.67061 -0.00081 -0.12635 0.01256 -0.11378 0.55683 D20 -2.47951 -0.00074 -0.06663 0.02846 -0.03818 -2.51769 D21 3.11001 0.00025 0.03617 0.00664 0.04296 -3.13022 D22 -0.01491 0.00000 0.04091 0.01089 0.05192 0.03701 D23 -0.02359 0.00024 -0.01983 -0.00825 -0.02810 -0.05169 D24 3.13468 -0.00001 -0.01510 -0.00400 -0.01914 3.11554 D25 -3.11447 -0.00033 -0.04841 -0.00949 -0.05776 3.11096 D26 0.05708 -0.00100 -0.08479 -0.01668 -0.10137 -0.04429 D27 0.01840 -0.00023 0.01247 0.00678 0.01925 0.03765 D28 -3.09324 -0.00090 -0.02391 -0.00041 -0.02436 -3.11760 D29 0.00739 0.00002 0.02259 0.00745 0.03007 0.03746 D30 -3.14117 0.00005 0.01253 0.00385 0.01639 -3.12478 D31 3.13221 0.00027 0.01784 0.00317 0.02107 -3.12990 D32 -0.01634 0.00030 0.00779 -0.00043 0.00739 -0.00895 D33 0.01408 -0.00029 -0.01765 -0.00509 -0.02274 -0.00867 D34 -3.14045 -0.00013 -0.00811 -0.00249 -0.01062 3.13212 D35 -3.12053 -0.00032 -0.00756 -0.00147 -0.00901 -3.12954 D36 0.00814 -0.00016 0.00198 0.00112 0.00311 0.01125 D37 -0.01922 0.00028 0.01056 0.00372 0.01427 -0.00495 D38 3.13087 0.00016 -0.00439 -0.00291 -0.00729 3.12358 D39 3.13532 0.00012 0.00101 0.00113 0.00212 3.13745 D40 0.00223 -0.00001 -0.01394 -0.00551 -0.01944 -0.01721 D41 0.00279 0.00000 -0.00813 -0.00463 -0.01274 -0.00995 D42 3.11385 0.00069 0.02883 0.00270 0.03157 -3.13776 D43 3.13594 0.00012 0.00673 0.00195 0.00868 -3.13856 D44 -0.03618 0.00081 0.04369 0.00929 0.05299 0.01681 D45 3.13625 -0.00002 0.00314 -0.00033 0.00281 3.13906 D46 -0.00590 -0.00001 0.00362 -0.00023 0.00338 -0.00252 D47 -0.00578 -0.00008 0.00343 -0.00031 0.00311 -0.00267 D48 3.13526 -0.00006 0.00391 -0.00022 0.00369 3.13894 D49 -3.14049 0.00001 -0.00046 0.00008 -0.00038 -3.14086 D50 -0.00048 0.00002 0.00076 0.00021 0.00098 0.00049 D51 0.00163 0.00000 -0.00091 -0.00001 -0.00092 0.00072 D52 -3.14154 0.00001 0.00031 0.00013 0.00043 -3.14111 D53 3.14038 -0.00001 0.00046 -0.00005 0.00041 3.14079 D54 -0.00299 -0.00001 0.00146 -0.00011 0.00135 -0.00164 D55 -0.00177 0.00001 0.00094 0.00004 0.00098 -0.00079 D56 3.13804 0.00001 0.00194 -0.00002 0.00192 3.13997 D57 -0.00092 0.00000 0.00061 0.00002 0.00064 -0.00029 D58 -3.14126 -0.00001 -0.00021 -0.00009 -0.00030 -3.14156 D59 -3.14091 -0.00002 -0.00062 -0.00011 -0.00073 3.14154 D60 0.00194 -0.00002 -0.00145 -0.00022 -0.00167 0.00027 D61 0.00031 0.00000 -0.00032 -0.00007 -0.00039 -0.00008 D62 -3.14128 0.00000 -0.00014 0.00002 -0.00012 -3.14140 D63 3.14064 0.00000 0.00051 0.00004 0.00055 3.14119 D64 -0.00095 0.00001 0.00070 0.00013 0.00082 -0.00013 D65 -0.00046 0.00001 0.00036 0.00010 0.00047 0.00000 D66 -3.14087 0.00001 -0.00028 0.00009 -0.00019 -3.14106 D67 3.14113 0.00000 0.00017 0.00002 0.00019 3.14132 D68 0.00072 0.00000 -0.00047 0.00001 -0.00046 0.00026 D69 0.00121 -0.00001 -0.00068 -0.00009 -0.00077 0.00044 D70 -3.13862 -0.00001 -0.00167 -0.00003 -0.00170 -3.14032 D71 -3.14155 -0.00001 -0.00004 -0.00008 -0.00012 3.14151 D72 0.00180 -0.00001 -0.00103 -0.00002 -0.00105 0.00075 Item Value Threshold Converged? Maximum Force 0.014842 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 2.198951 0.001800 NO RMS Displacement 0.622234 0.001200 NO Predicted change in Energy=-8.193735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119155 -0.437957 -0.060025 2 6 0 0.161683 -0.857521 1.364495 3 6 0 1.493080 -0.742650 2.002556 4 6 0 1.797993 -0.532249 3.307277 5 6 0 0.957120 -0.416701 4.505797 6 6 0 1.380640 0.495580 5.492036 7 6 0 0.656231 0.664632 6.669170 8 6 0 -0.483412 -0.109338 6.903088 9 6 0 -0.892289 -1.040703 5.946419 10 6 0 -0.180129 -1.203387 4.757823 11 1 0 -0.504424 -1.924581 4.018852 12 1 0 -1.768711 -1.657754 6.130220 13 1 0 -1.047437 0.012798 7.824786 14 1 0 0.990509 1.385144 7.411942 15 1 0 2.274718 1.092177 5.316770 16 1 0 2.858958 -0.366005 3.506524 17 1 0 2.332018 -0.730109 1.307650 18 8 0 -0.857347 -1.250240 1.949144 19 6 0 -1.049211 -0.457985 -0.736604 20 6 0 -1.280066 -0.076145 -2.127970 21 6 0 -2.585629 -0.176513 -2.640636 22 6 0 -2.867156 0.172456 -3.960597 23 6 0 -1.845823 0.629963 -4.795094 24 6 0 -0.542508 0.735188 -4.298179 25 6 0 -0.260165 0.387074 -2.980149 26 1 0 0.759237 0.477106 -2.612516 27 1 0 0.257088 1.091428 -4.943436 28 1 0 -2.061325 0.903307 -5.825149 29 1 0 -3.883551 0.087534 -4.337470 30 1 0 -3.382980 -0.533113 -1.990860 31 1 0 -1.919135 -0.800074 -0.173339 32 1 0 1.047254 -0.113424 -0.524894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485632 0.000000 3 C 2.496948 1.480856 0.000000 4 C 3.763790 2.560803 1.356296 0.000000 5 C 4.642130 3.270293 2.580641 1.468628 0.000000 6 C 5.769594 4.511466 3.704366 2.450263 1.408650 7 C 6.840046 5.540858 4.945508 3.746795 2.437212 8 C 6.996858 5.626005 5.321918 4.279430 2.813647 9 C 6.120759 4.705150 4.618752 3.802790 2.425919 10 C 4.887444 3.427992 3.256286 2.543123 1.405606 11 H 4.385902 2.937333 3.074480 2.783173 2.155674 12 H 6.585672 5.203741 5.339878 4.685845 3.407215 13 H 7.983381 6.629840 6.397131 5.366697 3.901078 14 H 7.740365 6.502930 5.834513 4.601815 3.419567 15 H 5.991468 4.887404 3.868018 2.627564 2.161124 16 H 4.497996 3.479248 2.066253 1.092237 2.148977 17 H 2.617756 2.174815 1.089436 2.079144 3.495242 18 O 2.376999 1.238735 2.405203 3.067714 3.244002 19 C 1.350274 2.457746 3.747970 4.946217 5.613363 20 C 2.522920 3.858303 5.019543 6.262938 7.009126 21 C 3.747501 4.904342 6.206094 7.397321 7.979991 22 C 4.950264 6.212191 7.443673 8.664999 9.308706 23 C 5.236647 6.647047 7.696778 8.959719 9.770290 24 C 4.447023 5.924398 6.784312 8.057748 9.004761 25 C 3.058052 4.539042 5.401619 6.679288 7.626744 26 H 2.786082 4.237325 4.829619 6.094404 7.176937 27 H 5.119155 6.602841 7.289604 8.548976 9.594400 28 H 6.307942 7.728730 8.753053 10.017802 10.843518 29 H 5.881695 7.054747 8.354238 9.544959 10.094044 30 H 4.000266 4.891655 6.306127 7.410313 7.813870 31 H 2.073306 2.588057 4.047348 5.099360 5.505828 32 H 1.087563 2.215335 2.642478 3.927411 5.040630 6 7 8 9 10 6 C 0.000000 7 C 1.392477 0.000000 8 C 2.414888 1.397330 0.000000 9 C 2.780797 2.414218 1.396366 0.000000 10 C 2.421066 2.800401 2.427156 1.395134 0.000000 11 H 3.403075 3.882697 3.407986 2.155735 1.082297 12 H 3.868144 3.400630 2.155670 1.087497 2.147910 13 H 3.401523 2.159356 1.087460 2.159213 3.411392 14 H 2.151642 1.087469 2.159826 3.402560 3.887831 15 H 1.089046 2.152041 3.401077 3.869828 3.407097 16 H 2.621070 3.989555 4.772207 4.525500 3.391608 17 H 4.462793 5.787873 6.294516 5.657809 4.294015 18 O 4.539665 5.313784 5.097357 4.002915 2.889549 19 C 6.753475 7.682077 7.668545 6.710215 5.612455 20 C 8.091398 9.038123 9.066188 8.141038 7.063617 21 C 9.073222 9.893921 9.772742 8.794983 7.847170 22 C 10.368242 11.209301 11.125704 10.174518 9.226261 23 C 10.782077 11.734174 11.800432 10.912399 9.868836 24 C 9.980192 11.032892 11.233214 10.403265 9.268255 25 C 8.630291 9.696709 9.898213 9.062104 7.900137 26 H 8.128361 9.284152 9.614302 8.847974 7.617635 27 H 10.512682 11.627300 11.930227 11.155985 9.978565 28 H 11.836048 12.788670 12.865585 11.988145 10.953371 29 H 11.157841 11.920100 11.745206 10.769352 9.904856 30 H 8.929950 9.630469 9.364261 8.334361 7.500149 31 H 6.683092 7.456394 7.253568 6.209972 5.244346 32 H 6.056854 7.246574 7.584054 6.819059 5.531870 11 12 13 14 15 11 H 0.000000 12 H 2.475377 0.000000 13 H 4.305048 2.486470 0.000000 14 H 4.970127 4.302944 2.491385 0.000000 15 H 4.302215 4.957130 4.300223 2.474827 0.000000 16 H 3.742189 5.474277 5.835307 4.670109 2.396794 17 H 4.101559 6.397944 7.378733 6.598206 4.404209 18 O 2.205216 4.298610 6.012867 6.340503 5.161168 19 C 5.006202 7.007881 8.574325 8.599790 7.077772 20 C 6.465428 8.422467 9.955872 9.914676 8.332204 21 C 7.192769 8.932487 10.579552 10.783406 9.410253 22 C 8.582055 10.314108 11.926110 12.070080 10.646797 23 C 9.274195 11.162530 12.660161 12.554952 10.928966 24 C 8.732057 10.769459 12.154961 11.827913 10.025540 25 C 7.374918 9.458110 10.840041 10.514555 8.704118 26 H 7.165192 9.347918 10.602685 10.068156 8.096208 27 H 9.486771 11.588258 12.879935 12.380612 10.456705 28 H 10.359789 12.230106 13.716475 13.592881 11.957395 29 H 9.235541 10.820865 12.488779 12.786279 11.495127 30 H 6.807268 8.355992 10.104438 10.546079 9.383633 31 H 4.565128 6.363419 8.086447 8.412948 7.163123 32 H 5.131629 7.389530 8.609345 8.077270 6.089761 16 17 18 19 20 16 H 0.000000 17 H 2.290259 0.000000 18 O 4.125315 3.294556 0.000000 19 C 5.769435 3.960522 2.806729 0.000000 20 C 6.997361 5.027754 4.263807 1.461162 0.000000 21 C 8.213830 6.330772 5.020551 2.462751 1.406198 22 C 9.425296 7.456571 6.402221 3.754531 2.437042 23 C 9.593945 7.519816 7.070856 4.276630 2.816420 24 C 8.584636 6.468022 6.562781 3.790148 2.431473 25 C 7.236917 5.133490 5.228322 2.523927 1.407473 26 H 6.523980 4.393030 5.138659 2.768379 2.167863 27 H 8.960785 6.833697 7.364309 4.669533 3.413638 28 H 10.625462 8.535006 8.156406 5.363840 3.903693 29 H 10.353520 8.436185 7.104159 4.614901 3.418598 30 H 8.319311 6.601528 4.734630 2.650524 2.156355 31 H 6.046485 4.502280 2.415571 1.091357 2.180152 32 H 4.427008 2.321451 3.322758 2.135114 2.826246 21 22 23 24 25 21 C 0.000000 22 C 1.394035 0.000000 23 C 2.416487 1.396001 0.000000 24 C 2.784420 2.415495 1.398795 0.000000 25 C 2.416751 2.793518 2.422258 1.392159 0.000000 26 H 3.408245 3.880832 3.401962 2.145368 1.087400 27 H 3.871900 3.401674 2.158053 1.087483 2.148992 28 H 3.403238 2.158717 1.087277 2.160256 3.406567 29 H 2.152573 1.087339 2.157773 3.403464 3.880847 30 H 1.088642 2.154940 3.402842 3.873060 3.402560 31 H 2.630702 4.023416 4.838491 4.611555 3.469825 32 H 4.204543 5.216166 5.211250 4.181527 2.826326 26 27 28 29 30 26 H 0.000000 27 H 2.462262 0.000000 28 H 4.296304 2.487538 0.000000 29 H 4.968170 4.303475 2.489815 0.000000 30 H 4.308707 4.960539 4.302540 2.478378 0.000000 31 H 3.841152 5.573828 5.904632 4.689005 2.348934 32 H 2.188572 4.647531 6.228138 6.236102 4.685314 31 32 31 H 0.000000 32 H 3.065053 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.105224 0.657935 0.394014 2 6 0 -0.318452 0.345361 0.681324 3 6 0 -1.212067 1.525207 0.729795 4 6 0 -2.537556 1.602810 0.453035 5 6 0 -3.526254 0.579423 0.089687 6 6 0 -4.525538 0.960331 -0.827175 7 6 0 -5.514553 0.063057 -1.221815 8 6 0 -5.549767 -1.221082 -0.672016 9 6 0 -4.583490 -1.597089 0.263273 10 6 0 -3.580371 -0.708238 0.650693 11 1 0 -2.832318 -1.007159 1.373486 12 1 0 -4.615631 -2.589345 0.707171 13 1 0 -6.325413 -1.922425 -0.970446 14 1 0 -6.268434 0.370738 -1.942638 15 1 0 -4.506568 1.964246 -1.248859 16 1 0 -2.943484 2.616795 0.446892 17 1 0 -0.707433 2.471698 0.920500 18 8 0 -0.699560 -0.821967 0.844311 19 6 0 2.007910 -0.340094 0.282949 20 6 0 3.436265 -0.222354 -0.001540 21 6 0 4.202887 -1.399121 -0.071569 22 6 0 5.570196 -1.350091 -0.338766 23 6 0 6.198473 -0.120120 -0.541888 24 6 0 5.447975 1.058429 -0.475544 25 6 0 4.082429 1.010717 -0.208873 26 1 0 3.516398 1.938030 -0.162627 27 1 0 5.931863 2.019444 -0.633409 28 1 0 7.264662 -0.077633 -0.750708 29 1 0 6.144916 -2.271781 -0.388679 30 1 0 3.714099 -2.358918 0.086603 31 1 0 1.619526 -1.350363 0.422864 32 1 0 1.384423 1.701927 0.271864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4168679 0.1320215 0.1259175 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.4392257786 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004265 0.000964 -0.000017 Ang= 0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946123 -0.323644 -0.003573 0.009672 Ang= -37.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744715428 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10719475D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1440040694 words. Actual scratch disk usage= 1425853174 words. GetIJB would need an additional 58469848 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174618602D+00 E2= -0.3120956854D+00 alpha-beta T2 = 0.6122660111D+00 E2= -0.1696412334D+01 beta-beta T2 = 0.1174618602D+00 E2= -0.3120956854D+00 ANorm= 0.1359113583D+01 E2 = -0.2320603705D+01 EUMP2 = -0.72906531913290D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.95D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.04D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.22D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.11D-07 Max=2.76D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.87D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.30D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.67D-08 Max=4.75D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.57D-09 Max=2.12D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.41D-09 Max=7.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.76D-10 Max=2.56D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.78D-10 Max=6.22D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.46D-11 Max=2.29D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.50D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.29D-11 Max=2.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097228 0.000022719 -0.000002356 2 6 0.000167230 0.000229430 0.000277356 3 6 0.000053350 -0.000508429 -0.000583551 4 6 -0.000132608 -0.000209971 0.000424228 5 6 0.000051362 0.000112795 -0.000121231 6 6 -0.000012692 0.000025457 0.000088989 7 6 0.000160846 -0.000121049 -0.000031484 8 6 -0.000141831 0.000053865 -0.000103930 9 6 0.000175093 0.000101403 0.000150388 10 6 -0.000261126 -0.000212124 -0.000126170 11 1 0.000136538 0.000200789 0.000228533 12 1 -0.000020476 0.000019124 -0.000006503 13 1 0.000020884 -0.000026496 0.000058916 14 1 -0.000031727 0.000047906 -0.000005145 15 1 0.000035619 -0.000001641 0.000039400 16 1 -0.000030588 0.000121370 -0.000031872 17 1 -0.000001919 0.000306259 -0.000077298 18 8 -0.000309405 -0.000147778 -0.000264513 19 6 0.000075292 -0.000129046 0.000124147 20 6 -0.000026918 0.000035635 -0.000128470 21 6 0.000061942 -0.000001257 -0.000004759 22 6 0.000052999 0.000004478 0.000016646 23 6 0.000008747 -0.000015774 0.000060576 24 6 -0.000032637 -0.000019501 0.000035148 25 6 -0.000055894 0.000002258 0.000003552 26 1 0.000008217 0.000004836 -0.000002484 27 1 0.000006034 0.000007627 -0.000017649 28 1 -0.000002799 0.000003679 -0.000015518 29 1 -0.000012901 0.000001349 -0.000013113 30 1 -0.000013953 -0.000001552 0.000001634 31 1 -0.000010079 0.000013861 -0.000007628 32 1 -0.000013830 0.000079778 0.000034161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583551 RMS 0.000137953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987018 RMS 0.000170037 Search for a local minimum. Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 14 DE= -1.12D-04 DEPred=-8.19D-04 R= 1.37D-01 Trust test= 1.37D-01 RLast= 2.43D-01 DXMaxT set to 2.79D-01 ITU= 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00915 0.02083 0.02629 0.02662 Eigenvalues --- 0.02684 0.02731 0.02753 0.02754 0.02768 Eigenvalues --- 0.02774 0.02774 0.02781 0.02799 0.02804 Eigenvalues --- 0.02808 0.02836 0.02839 0.02853 0.02859 Eigenvalues --- 0.02865 0.02867 0.02872 0.02872 0.02881 Eigenvalues --- 0.02887 0.02990 0.03405 0.04647 0.15626 Eigenvalues --- 0.15796 0.15986 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16053 0.16131 0.21580 0.21767 Eigenvalues --- 0.21996 0.22000 0.22004 0.22051 0.22203 Eigenvalues --- 0.23104 0.23483 0.24246 0.24901 0.24975 Eigenvalues --- 0.25439 0.33034 0.33065 0.33159 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33248 0.33262 Eigenvalues --- 0.33326 0.33547 0.33602 0.33949 0.36174 Eigenvalues --- 0.40905 0.49849 0.50171 0.50207 0.50804 Eigenvalues --- 0.50924 0.52937 0.53531 0.54718 0.55426 Eigenvalues --- 0.55490 0.56053 0.56412 0.56591 0.57071 Eigenvalues --- 0.57155 0.57867 0.58743 0.98526 1.03442 RFO step: Lambda=-5.67659659D-05 EMin= 1.09270283D-03 Quartic linear search produced a step of 0.14012. Iteration 1 RMS(Cart)= 0.07774519 RMS(Int)= 0.00115470 Iteration 2 RMS(Cart)= 0.00272062 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80744 -0.00008 0.00001 -0.00028 -0.00027 2.80717 R2 2.55165 -0.00007 0.00000 0.00004 0.00003 2.55168 R3 2.05520 0.00000 0.00000 0.00009 0.00009 2.05528 R4 2.79841 -0.00005 0.00008 0.00124 0.00133 2.79974 R5 2.34087 0.00018 -0.00003 0.00021 0.00017 2.34104 R6 2.56303 0.00055 -0.00005 -0.00047 -0.00052 2.56250 R7 2.05874 0.00005 -0.00003 0.00113 0.00110 2.05984 R8 2.77530 0.00009 -0.00003 0.00187 0.00184 2.77714 R9 2.06403 -0.00002 -0.00001 0.00010 0.00010 2.06412 R10 2.66196 0.00012 0.00002 0.00000 0.00002 2.66198 R11 2.65621 0.00008 -0.00005 0.00005 0.00001 2.65622 R12 2.63140 -0.00011 0.00000 -0.00056 -0.00057 2.63083 R13 2.05800 0.00002 -0.00001 0.00039 0.00038 2.05838 R14 2.64057 -0.00005 0.00008 -0.00040 -0.00032 2.64025 R15 2.05502 0.00002 -0.00002 0.00066 0.00065 2.05567 R16 2.63875 -0.00009 -0.00003 -0.00069 -0.00072 2.63803 R17 2.05500 0.00004 -0.00002 0.00063 0.00061 2.05561 R18 2.63642 0.00009 0.00007 0.00009 0.00016 2.63659 R19 2.05507 0.00000 -0.00001 0.00064 0.00063 2.05570 R20 2.04524 -0.00033 0.00005 -0.00067 -0.00062 2.04462 R21 2.76120 0.00007 -0.00004 0.00086 0.00081 2.76201 R22 2.06237 0.00000 0.00000 0.00013 0.00013 2.06249 R23 2.65733 -0.00006 0.00001 -0.00016 -0.00015 2.65718 R24 2.65974 -0.00005 0.00001 -0.00014 -0.00013 2.65961 R25 2.63434 -0.00003 0.00002 -0.00049 -0.00046 2.63388 R26 2.05724 0.00001 -0.00001 0.00043 0.00042 2.05765 R27 2.63806 -0.00005 0.00002 -0.00047 -0.00045 2.63761 R28 2.05477 0.00002 -0.00002 0.00064 0.00062 2.05539 R29 2.64334 -0.00005 0.00002 -0.00042 -0.00040 2.64293 R30 2.05465 0.00002 -0.00002 0.00057 0.00055 2.05520 R31 2.63080 -0.00004 0.00002 -0.00051 -0.00049 2.63031 R32 2.05504 0.00002 -0.00002 0.00064 0.00062 2.05567 R33 2.05489 0.00001 -0.00001 0.00024 0.00023 2.05512 A1 2.09559 -0.00005 0.00000 0.00028 0.00028 2.09587 A2 2.05975 0.00002 -0.00001 -0.00089 -0.00090 2.05885 A3 2.12782 0.00004 0.00000 0.00061 0.00061 2.12843 A4 2.00092 -0.00051 0.00009 -0.00288 -0.00281 1.99811 A5 2.11594 -0.00018 -0.00010 0.00110 0.00099 2.11693 A6 2.16620 0.00069 0.00001 0.00192 0.00192 2.16812 A7 2.25061 0.00068 -0.00047 0.00266 0.00218 2.25279 A8 2.00248 -0.00036 0.00015 -0.00292 -0.00277 1.99971 A9 2.02494 -0.00034 0.00016 0.00037 0.00053 2.02547 A10 2.30303 0.00099 -0.00079 0.00203 0.00122 2.30425 A11 2.00146 -0.00050 0.00036 -0.00161 -0.00127 2.00019 A12 1.97721 -0.00049 0.00040 -0.00102 -0.00064 1.97657 A13 2.03776 -0.00046 0.00035 -0.00272 -0.00240 2.03535 A14 2.17188 0.00057 -0.00045 0.00332 0.00284 2.17472 A15 2.07166 -0.00011 0.00006 0.00017 0.00022 2.07188 A16 2.11072 0.00010 -0.00008 0.00019 0.00010 2.11082 A17 2.08167 -0.00002 0.00000 0.00048 0.00048 2.08215 A18 2.09051 -0.00008 0.00007 -0.00056 -0.00049 2.09003 A19 2.09274 0.00000 0.00001 0.00011 0.00012 2.09285 A20 2.09200 0.00001 -0.00002 0.00032 0.00030 2.09230 A21 2.09827 -0.00001 0.00000 -0.00033 -0.00034 2.09793 A22 2.08698 -0.00004 0.00004 -0.00014 -0.00010 2.08688 A23 2.09751 0.00001 -0.00003 0.00001 -0.00002 2.09748 A24 2.09870 0.00003 -0.00001 0.00013 0.00011 2.09881 A25 2.10830 0.00011 -0.00007 0.00059 0.00051 2.10881 A26 2.09283 -0.00006 0.00006 -0.00050 -0.00044 2.09238 A27 2.08198 -0.00005 0.00001 -0.00002 -0.00002 2.08196 A28 2.09497 -0.00006 0.00001 -0.00062 -0.00061 2.09436 A29 2.08627 0.00001 -0.00017 -0.00034 -0.00052 2.08576 A30 2.10186 0.00005 0.00015 0.00104 0.00118 2.10304 A31 2.22681 -0.00001 0.00001 -0.00004 -0.00004 2.22678 A32 2.02168 0.00002 -0.00004 0.00052 0.00048 2.02216 A33 2.03469 -0.00001 0.00003 -0.00048 -0.00045 2.03425 A34 2.06598 -0.00001 0.00002 -0.00029 -0.00028 2.06571 A35 2.15084 0.00000 -0.00001 0.00022 0.00021 2.15106 A36 2.06636 0.00001 -0.00001 0.00007 0.00006 2.06642 A37 2.11161 -0.00001 0.00000 -0.00008 -0.00008 2.11153 A38 2.07806 0.00001 0.00000 0.00016 0.00016 2.07822 A39 2.09352 -0.00001 0.00000 -0.00008 -0.00008 2.09343 A40 2.09475 0.00000 0.00000 -0.00003 -0.00002 2.09472 A41 2.09141 0.00001 -0.00002 0.00034 0.00032 2.09173 A42 2.09703 -0.00001 0.00002 -0.00031 -0.00030 2.09674 A43 2.08745 0.00000 -0.00001 0.00015 0.00014 2.08759 A44 2.09867 0.00000 0.00000 -0.00007 -0.00007 2.09861 A45 2.09707 0.00000 0.00001 -0.00008 -0.00008 2.09699 A46 2.10190 0.00000 0.00000 0.00004 0.00003 2.10193 A47 2.09317 -0.00001 0.00002 -0.00033 -0.00031 2.09286 A48 2.08811 0.00001 -0.00002 0.00029 0.00028 2.08839 A49 2.10431 0.00000 0.00001 -0.00015 -0.00014 2.10417 A50 2.09656 0.00001 -0.00001 0.00032 0.00031 2.09687 A51 2.08232 -0.00001 0.00000 -0.00017 -0.00017 2.08215 D1 -3.10509 -0.00017 0.00056 -0.01265 -0.01208 -3.11717 D2 0.02006 -0.00004 0.00041 -0.00386 -0.00345 0.01662 D3 0.02895 -0.00016 0.00028 -0.01343 -0.01315 0.01581 D4 -3.12908 -0.00002 0.00013 -0.00463 -0.00451 -3.13359 D5 3.13492 0.00000 -0.00025 -0.00129 -0.00155 3.13337 D6 -0.00654 0.00000 -0.00025 -0.00112 -0.00137 -0.00792 D7 0.00118 -0.00001 0.00004 -0.00048 -0.00044 0.00075 D8 -3.14028 -0.00001 0.00005 -0.00031 -0.00026 -3.14054 D9 2.64923 -0.00015 -0.01700 -0.04646 -0.06345 2.58578 D10 -0.37787 0.00007 -0.01509 -0.04764 -0.06273 -0.44060 D11 -0.47538 -0.00028 -0.01684 -0.05553 -0.07237 -0.54775 D12 2.78070 -0.00006 -0.01493 -0.05671 -0.07164 2.70905 D13 0.06005 -0.00016 0.00138 -0.02766 -0.02628 0.03377 D14 -3.01806 0.00006 0.00202 -0.01481 -0.01279 -3.03085 D15 3.08592 -0.00038 -0.00055 -0.02665 -0.02719 3.05873 D16 0.00782 -0.00016 0.00010 -0.01380 -0.01370 -0.00589 D17 -2.52196 0.00004 0.00552 0.00602 0.01155 -2.51041 D18 0.68671 0.00008 0.00627 -0.00751 -0.00124 0.68546 D19 0.55683 -0.00018 0.00488 -0.00670 -0.00182 0.55501 D20 -2.51769 -0.00014 0.00563 -0.02024 -0.01461 -2.53230 D21 -3.13022 0.00000 0.00006 -0.00557 -0.00550 -3.13572 D22 0.03701 -0.00001 0.00053 -0.01062 -0.01007 0.02694 D23 -0.05169 -0.00001 -0.00067 0.00729 0.00662 -0.04507 D24 3.11554 -0.00003 -0.00019 0.00225 0.00205 3.11759 D25 3.11096 -0.00004 -0.00011 0.00820 0.00811 3.11907 D26 -0.04429 -0.00002 -0.00023 0.01488 0.01467 -0.02962 D27 0.03765 0.00002 0.00064 -0.00548 -0.00484 0.03281 D28 -3.11760 0.00004 0.00053 0.00120 0.00172 -3.11588 D29 0.03746 -0.00002 0.00049 -0.00746 -0.00697 0.03049 D30 -3.12478 0.00002 0.00023 -0.00232 -0.00209 -3.12687 D31 -3.12990 0.00000 0.00001 -0.00238 -0.00236 -3.13226 D32 -0.00895 0.00004 -0.00025 0.00277 0.00252 -0.00643 D33 -0.00867 0.00004 -0.00028 0.00571 0.00543 -0.00324 D34 3.13212 -0.00001 -0.00015 0.00119 0.00103 3.13315 D35 -3.12954 0.00000 -0.00002 0.00054 0.00052 -3.12902 D36 0.01125 -0.00005 0.00011 -0.00398 -0.00387 0.00737 D37 -0.00495 -0.00003 0.00026 -0.00399 -0.00373 -0.00869 D38 3.12358 -0.00002 -0.00030 0.00180 0.00150 3.12508 D39 3.13745 0.00002 0.00013 0.00054 0.00067 3.13811 D40 -0.01721 0.00003 -0.00043 0.00632 0.00590 -0.01131 D41 -0.00995 0.00000 -0.00045 0.00393 0.00348 -0.00647 D42 -3.13776 -0.00002 -0.00033 -0.00280 -0.00312 -3.14088 D43 -3.13856 -0.00001 0.00011 -0.00182 -0.00171 -3.14028 D44 0.01681 -0.00003 0.00022 -0.00855 -0.00832 0.00849 D45 3.13906 -0.00002 -0.00012 -0.00140 -0.00152 3.13754 D46 -0.00252 -0.00002 -0.00012 -0.00146 -0.00158 -0.00410 D47 -0.00267 -0.00002 -0.00013 -0.00157 -0.00170 -0.00436 D48 3.13894 -0.00002 -0.00013 -0.00163 -0.00176 3.13719 D49 -3.14086 0.00000 0.00002 0.00008 0.00010 -3.14076 D50 0.00049 0.00000 0.00001 -0.00006 -0.00005 0.00044 D51 0.00072 0.00000 0.00002 0.00014 0.00016 0.00087 D52 -3.14111 0.00000 0.00001 0.00000 0.00001 -3.14111 D53 3.14079 0.00000 -0.00002 -0.00008 -0.00010 3.14069 D54 -0.00164 0.00000 -0.00005 -0.00023 -0.00028 -0.00192 D55 -0.00079 0.00000 -0.00002 -0.00014 -0.00016 -0.00095 D56 3.13997 0.00000 -0.00005 -0.00029 -0.00034 3.13962 D57 -0.00029 0.00000 -0.00001 -0.00009 -0.00010 -0.00038 D58 -3.14156 0.00000 -0.00001 0.00005 0.00004 -3.14152 D59 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D60 0.00027 0.00000 0.00000 0.00019 0.00019 0.00046 D61 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D62 -3.14140 0.00000 0.00001 0.00001 0.00002 -3.14138 D63 3.14119 0.00000 -0.00001 -0.00010 -0.00010 3.14109 D64 -0.00013 0.00000 0.00000 -0.00012 -0.00012 -0.00025 D65 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00004 D66 -3.14106 0.00000 0.00002 0.00007 0.00009 -3.14097 D67 3.14132 0.00000 0.00000 -0.00002 -0.00002 3.14130 D68 0.00026 0.00000 0.00001 0.00010 0.00011 0.00037 D69 0.00044 0.00000 0.00000 0.00010 0.00011 0.00055 D70 -3.14032 0.00000 0.00004 0.00025 0.00028 -3.14004 D71 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14148 D72 0.00075 0.00000 0.00002 0.00013 0.00015 0.00090 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.323134 0.001800 NO RMS Displacement 0.078754 0.001200 NO Predicted change in Energy=-3.499436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126919 -0.484489 -0.050497 2 6 0 0.179061 -0.961036 1.355512 3 6 0 1.506403 -0.827996 2.000084 4 6 0 1.804795 -0.594812 3.302149 5 6 0 0.957597 -0.435794 4.492399 6 6 0 1.387750 0.500761 5.452691 7 6 0 0.657309 0.718321 6.617713 8 6 0 -0.500574 -0.024121 6.862952 9 6 0 -0.917563 -0.977544 5.932428 10 6 0 -0.198278 -1.190880 4.756096 11 1 0 -0.526687 -1.930799 4.038238 12 1 0 -1.809727 -1.569300 6.125403 13 1 0 -1.070269 0.136804 7.775541 14 1 0 0.998092 1.455653 7.341275 15 1 0 2.294832 1.074925 5.268307 16 1 0 2.865989 -0.432170 3.503410 17 1 0 2.348065 -0.821394 1.307478 18 8 0 -0.825579 -1.418986 1.917357 19 6 0 -1.035059 -0.527126 -0.736994 20 6 0 -1.273923 -0.095925 -2.112953 21 6 0 -2.569989 -0.233788 -2.640565 22 6 0 -2.858551 0.158789 -3.946424 23 6 0 -1.854130 0.698488 -4.751422 24 6 0 -0.560554 0.841852 -4.239430 25 6 0 -0.271007 0.450316 -2.935493 26 1 0 0.740824 0.571439 -2.555718 27 1 0 0.225869 1.262424 -4.862321 28 1 0 -2.075319 1.006193 -5.770831 29 1 0 -3.867628 0.043889 -4.335753 30 1 0 -3.354474 -0.654679 -2.013623 31 1 0 -1.892765 -0.931389 -0.196515 32 1 0 1.042962 -0.099688 -0.492863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485489 0.000000 3 C 2.495167 1.481557 0.000000 4 C 3.750690 2.562523 1.356018 0.000000 5 C 4.618474 3.274456 2.581985 1.469601 0.000000 6 C 5.731099 4.514937 3.701374 2.449294 1.408661 7 C 6.796550 5.544342 4.943132 3.746199 2.437030 8 C 6.957116 5.627753 5.321809 4.280155 2.813406 9 C 6.093393 4.706487 4.621830 3.804745 2.425573 10 C 4.869094 3.429167 3.260862 2.545891 1.405610 11 H 4.385975 2.938629 3.082808 2.786126 2.155088 12 H 6.562710 5.203568 5.344577 4.688833 3.407289 13 H 7.941419 6.631957 6.397342 5.367727 3.901170 14 H 7.691644 6.506963 5.831103 4.601056 3.419840 15 H 5.951580 4.891993 3.863161 2.625631 2.161597 16 H 4.487260 3.480337 2.065222 1.092287 2.149436 17 H 2.625089 2.174025 1.090019 2.079709 3.496542 18 O 2.377601 1.238826 2.407126 3.084765 3.282869 19 C 1.350291 2.457833 3.747151 4.938018 5.596925 20 C 2.523304 3.858734 5.018288 6.249057 6.980392 21 C 3.747614 4.904569 6.205295 7.388161 7.960141 22 C 4.950260 6.212215 7.442279 8.651966 9.280638 23 C 5.236667 6.646994 7.694554 8.939818 9.728342 24 C 4.447354 5.924593 6.781758 8.033323 8.954440 25 C 3.058661 4.539515 5.399369 6.656532 7.580781 26 H 2.787112 4.238134 4.826993 6.066859 7.123024 27 H 5.120073 6.603591 7.287128 8.520616 9.535731 28 H 6.308265 7.728971 8.751006 9.996873 10.798695 29 H 5.882092 7.055215 8.353636 9.535296 10.072198 30 H 4.000365 4.891911 6.306188 7.408040 7.808341 31 H 2.073684 2.588847 4.048467 5.101557 5.509637 32 H 1.087609 2.214663 2.638180 3.902262 4.997308 6 7 8 9 10 6 C 0.000000 7 C 1.392176 0.000000 8 C 2.414561 1.397159 0.000000 9 C 2.780288 2.413669 1.395983 0.000000 10 C 2.421236 2.800482 2.427252 1.395221 0.000000 11 H 3.402680 3.882445 3.408095 2.156255 1.081967 12 H 3.868016 3.400271 2.155327 1.087828 2.148248 13 H 3.401463 2.159457 1.087782 2.159202 3.411768 14 H 2.151837 1.087811 2.159751 3.402210 3.888264 15 H 1.089247 2.151637 3.400747 3.869518 3.407614 16 H 2.618253 3.987579 4.773549 4.529109 3.396262 17 H 4.455680 5.781693 6.293939 5.663821 4.302714 18 O 4.591606 5.372187 5.148804 4.040313 2.916158 19 C 6.725976 7.648984 7.635303 6.685646 5.595963 20 C 8.042357 8.978707 9.009445 8.101383 7.038449 21 C 9.039030 9.850771 9.728478 8.762414 7.826342 22 C 10.319466 11.147885 11.065085 10.131654 9.199593 23 C 10.708539 11.643236 11.715287 10.854994 9.833842 24 C 9.891888 10.925932 11.136264 10.339456 9.229449 25 C 8.550769 9.601945 9.812610 9.005379 7.865072 26 H 8.034808 9.174987 9.518776 8.786252 7.579598 27 H 10.408150 11.501016 11.817992 11.083840 9.935419 28 H 11.756520 12.689608 12.773169 11.926521 10.916346 29 H 11.119415 11.870482 11.694130 10.732277 9.881827 30 H 8.920178 9.616626 9.345369 8.317602 7.488536 31 H 6.687778 7.460438 7.252407 6.206214 5.240895 32 H 5.985735 7.167856 7.516396 6.774854 5.502994 11 12 13 14 15 11 H 0.000000 12 H 2.476516 0.000000 13 H 4.305566 2.486070 0.000000 14 H 4.970218 4.302619 2.491198 0.000000 15 H 4.302141 4.957211 4.300022 2.474608 0.000000 16 H 3.747290 5.479985 5.836863 4.667133 2.390067 17 H 4.117284 6.407729 7.378278 6.588936 4.391700 18 O 2.202141 4.324210 6.066191 6.403766 5.213965 19 C 5.003157 6.984177 8.538459 8.562917 7.051126 20 C 6.462374 8.386205 9.893329 9.846414 8.281902 21 C 7.187583 8.899651 10.530041 10.734177 9.377072 22 C 8.576643 10.272684 11.857609 11.998654 10.597543 23 C 9.270026 11.110813 12.564025 12.447562 10.851293 24 C 8.729750 10.714656 12.046428 11.701233 9.929986 25 C 7.373467 9.409907 10.745388 10.403522 8.618353 26 H 7.165755 9.297846 10.497804 9.939743 7.992735 27 H 9.485936 11.527897 12.753923 12.229531 10.341441 28 H 10.355773 12.174732 13.611398 13.474984 11.872890 29 H 9.229573 10.783002 12.430499 12.728759 11.457615 30 H 6.800727 8.334658 10.083242 10.531498 9.377243 31 H 4.560496 6.354563 8.085247 8.418629 7.171161 32 H 5.132995 7.355204 8.537457 7.987166 6.011487 16 17 18 19 20 16 H 0.000000 17 H 2.289510 0.000000 18 O 4.137275 3.286500 0.000000 19 C 5.762657 3.963834 2.808002 0.000000 20 C 6.985375 5.034327 4.265548 1.461593 0.000000 21 C 8.205952 6.334002 5.022182 2.462853 1.406119 22 C 9.413799 7.461440 6.403614 3.754470 2.436707 23 C 9.576020 7.528529 7.072074 4.276522 2.815892 24 C 8.562470 6.480327 6.564118 3.790292 2.431095 25 C 7.216578 5.145832 5.229913 2.524394 1.407406 26 H 6.498969 4.409932 5.140410 2.769181 2.168091 27 H 8.934614 6.849265 7.366108 4.670199 3.413724 28 H 10.606459 8.544523 8.157916 5.364022 3.903457 29 H 10.345082 8.439764 7.106015 4.615255 3.418728 30 H 8.317531 6.601246 4.736251 2.650611 2.156564 31 H 6.048505 4.500970 2.417663 1.091424 2.180299 32 H 4.405016 2.337815 3.322822 2.135526 2.827129 21 22 23 24 25 21 C 0.000000 22 C 1.393791 0.000000 23 C 2.416052 1.395764 0.000000 24 C 2.784098 2.415205 1.398581 0.000000 25 C 2.416671 2.793269 2.421872 1.391901 0.000000 26 H 3.408383 3.880701 3.401623 2.145132 1.087521 27 H 3.871909 3.401547 2.157943 1.087813 2.149203 28 H 3.403060 2.158705 1.087567 2.160257 3.406418 29 H 2.152820 1.087666 2.157651 3.403346 3.880927 30 H 1.088863 2.154853 3.402593 3.872959 3.402738 31 H 2.630335 4.022816 4.837889 4.611326 3.470045 32 H 4.205238 5.216866 5.212058 4.182646 2.827625 26 27 28 29 30 26 H 0.000000 27 H 2.462327 0.000000 28 H 4.296117 2.487270 0.000000 29 H 4.968366 4.303351 2.489548 0.000000 30 H 4.309141 4.960768 4.302482 2.478632 0.000000 31 H 3.841891 5.574153 5.904283 4.688768 2.348412 32 H 2.190222 4.649211 6.229254 6.237172 4.685954 31 32 31 H 0.000000 32 H 3.065623 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089894 0.654323 0.433905 2 6 0 -0.320849 0.340646 0.777546 3 6 0 -1.220606 1.517193 0.811925 4 6 0 -2.540663 1.592819 0.511064 5 6 0 -3.515691 0.573501 0.098708 6 6 0 -4.489286 0.973589 -0.837438 7 6 0 -5.460796 0.082508 -1.284985 8 6 0 -5.500169 -1.218336 -0.776746 9 6 0 -4.559361 -1.614712 0.175376 10 6 0 -3.574230 -0.731374 0.617950 11 1 0 -2.847283 -1.044447 1.355639 12 1 0 -4.594752 -2.621474 0.585921 13 1 0 -6.262242 -1.915719 -1.117585 14 1 0 -6.196054 0.405898 -2.018571 15 1 0 -4.466421 1.989765 -1.229001 16 1 0 -2.950214 2.605418 0.512982 17 1 0 -0.720628 2.464484 1.013922 18 8 0 -0.685007 -0.821805 1.002906 19 6 0 2.001110 -0.337995 0.342925 20 6 0 3.419056 -0.218417 0.009179 21 6 0 4.197817 -1.388652 -0.026187 22 6 0 5.555533 -1.337831 -0.337113 23 6 0 6.161780 -0.112786 -0.619754 24 6 0 5.399105 1.059132 -0.588732 25 6 0 4.043117 1.009830 -0.278480 26 1 0 3.467281 1.932224 -0.261075 27 1 0 5.866444 2.016479 -0.808773 28 1 0 7.220890 -0.068958 -0.863001 29 1 0 6.140477 -2.254547 -0.359252 30 1 0 3.726099 -2.344985 0.194113 31 1 0 1.630095 -1.344809 0.542624 32 1 0 1.351793 1.694477 0.253959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3554432 0.1330370 0.1273759 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.7089718919 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003202 0.000272 -0.000628 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744728240 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10809977D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1440683536 words. Actual scratch disk usage= 1426474512 words. GetIJB would need an additional 58470424 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174392196D+00 E2= -0.3120688583D+00 alpha-beta T2 = 0.6122864828D+00 E2= -0.1696480321D+01 beta-beta T2 = 0.1174392196D+00 E2= -0.3120688583D+00 ANorm= 0.1359104456D+01 E2 = -0.2320618037D+01 EUMP2 = -0.72906534627744D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=6.80D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.94D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.28D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.33D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.64D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.77D-06 Max=5.69D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.81D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.28D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.69D-08 Max=4.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.65D-09 Max=2.16D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=7.90D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.11D-10 Max=2.55D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=6.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.03D-11 Max=1.19D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.45D-11 Max=3.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132851 -0.000049862 -0.000050145 2 6 0.000307798 0.000177018 0.000115118 3 6 -0.000178973 -0.000400987 -0.000521178 4 6 -0.000055708 0.000102956 0.000707209 5 6 0.000196631 -0.000058616 -0.000742013 6 6 0.000371989 -0.000045277 0.000098318 7 6 0.000137420 0.000239713 0.000248913 8 6 -0.000230004 0.000038212 0.000338210 9 6 -0.000365884 -0.000015278 0.000003684 10 6 -0.000022946 -0.000088769 -0.000046828 11 1 -0.000058831 0.000008119 -0.000265494 12 1 0.000212374 0.000041157 -0.000043396 13 1 0.000129382 -0.000063567 -0.000135390 14 1 -0.000076241 -0.000089411 -0.000190808 15 1 -0.000094509 -0.000097942 0.000020439 16 1 -0.000133831 0.000315739 -0.000002560 17 1 -0.000174005 -0.000090612 0.000155278 18 8 0.000124317 0.000069503 0.000224484 19 6 0.000037058 -0.000026234 -0.000149449 20 6 0.000006590 -0.000060325 0.000190531 21 6 -0.000077366 -0.000131325 0.000241559 22 6 -0.000343560 -0.000017484 -0.000181121 23 6 -0.000059412 0.000103269 -0.000340174 24 6 0.000231889 0.000157841 -0.000278462 25 6 0.000131627 -0.000032700 0.000223254 26 1 -0.000076097 -0.000019057 0.000009925 27 1 -0.000136200 -0.000082702 0.000140530 28 1 0.000037717 -0.000051341 0.000172143 29 1 0.000186948 0.000008630 0.000099511 30 1 0.000107007 0.000057585 -0.000071200 31 1 0.000047863 0.000039161 -0.000011579 32 1 -0.000050194 0.000062585 0.000040691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742013 RMS 0.000194456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806206 RMS 0.000168744 Search for a local minimum. Step number 15 out of a maximum of 166 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 11 12 14 15 DE= -2.71D-05 DEPred=-3.50D-05 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.6972D-01 4.4126D-01 Trust test= 7.76D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00198 0.00672 0.02040 0.02644 0.02666 Eigenvalues --- 0.02723 0.02743 0.02753 0.02753 0.02766 Eigenvalues --- 0.02774 0.02775 0.02789 0.02797 0.02799 Eigenvalues --- 0.02808 0.02830 0.02836 0.02846 0.02859 Eigenvalues --- 0.02863 0.02865 0.02872 0.02873 0.02881 Eigenvalues --- 0.02884 0.02935 0.03642 0.04647 0.15616 Eigenvalues --- 0.15758 0.15985 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16048 0.16141 0.21468 0.21781 Eigenvalues --- 0.21997 0.22000 0.22004 0.22046 0.22189 Eigenvalues --- 0.23116 0.23485 0.24179 0.24911 0.24977 Eigenvalues --- 0.25488 0.33039 0.33065 0.33159 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33248 0.33262 Eigenvalues --- 0.33325 0.33547 0.33600 0.33959 0.36283 Eigenvalues --- 0.40682 0.49864 0.50176 0.50209 0.50789 Eigenvalues --- 0.50985 0.53046 0.53667 0.54712 0.55437 Eigenvalues --- 0.55493 0.56079 0.56422 0.56592 0.57071 Eigenvalues --- 0.57156 0.57943 0.59260 0.99974 1.10867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.19778895D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78440 0.21560 Iteration 1 RMS(Cart)= 0.02502630 RMS(Int)= 0.00010089 Iteration 2 RMS(Cart)= 0.00023451 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80717 -0.00004 0.00006 -0.00066 -0.00061 2.80656 R2 2.55168 -0.00010 -0.00001 0.00005 0.00005 2.55173 R3 2.05528 -0.00004 -0.00002 -0.00002 -0.00004 2.05524 R4 2.79974 -0.00049 -0.00029 -0.00021 -0.00050 2.79924 R5 2.34104 -0.00002 -0.00004 0.00041 0.00037 2.34141 R6 2.56250 0.00004 0.00011 0.00042 0.00053 2.56303 R7 2.05984 -0.00023 -0.00024 -0.00011 -0.00034 2.05949 R8 2.77714 -0.00071 -0.00040 -0.00041 -0.00081 2.77634 R9 2.06412 -0.00008 -0.00002 -0.00004 -0.00006 2.06407 R10 2.66198 0.00012 0.00000 0.00030 0.00029 2.66227 R11 2.65622 0.00006 0.00000 0.00037 0.00037 2.65658 R12 2.63083 0.00016 0.00012 0.00002 0.00014 2.63097 R13 2.05838 -0.00013 -0.00008 -0.00008 -0.00016 2.05822 R14 2.64025 0.00023 0.00007 0.00004 0.00011 2.64036 R15 2.05567 -0.00021 -0.00014 -0.00012 -0.00026 2.05541 R16 2.63803 0.00020 0.00016 0.00015 0.00031 2.63833 R17 2.05561 -0.00019 -0.00013 -0.00010 -0.00023 2.05538 R18 2.63659 0.00015 -0.00004 0.00007 0.00003 2.63662 R19 2.05570 -0.00020 -0.00013 -0.00010 -0.00023 2.05546 R20 2.04462 0.00019 0.00013 0.00008 0.00021 2.04483 R21 2.76201 -0.00022 -0.00018 -0.00019 -0.00036 2.76165 R22 2.06249 -0.00006 -0.00003 -0.00001 -0.00004 2.06245 R23 2.65718 0.00001 0.00003 0.00015 0.00018 2.65736 R24 2.65961 -0.00001 0.00003 0.00011 0.00014 2.65975 R25 2.63388 0.00020 0.00010 0.00005 0.00015 2.63403 R26 2.05765 -0.00014 -0.00009 -0.00008 -0.00017 2.05748 R27 2.63761 0.00018 0.00010 0.00011 0.00020 2.63782 R28 2.05539 -0.00021 -0.00013 -0.00012 -0.00025 2.05514 R29 2.64293 0.00016 0.00009 0.00009 0.00018 2.64311 R30 2.05520 -0.00018 -0.00012 -0.00010 -0.00022 2.05498 R31 2.63031 0.00021 0.00010 0.00008 0.00018 2.63049 R32 2.05567 -0.00021 -0.00013 -0.00012 -0.00025 2.05542 R33 2.05512 -0.00007 -0.00005 -0.00003 -0.00008 2.05504 A1 2.09587 0.00001 -0.00006 0.00040 0.00034 2.09622 A2 2.05885 0.00000 0.00019 -0.00009 0.00010 2.05895 A3 2.12843 -0.00001 -0.00013 -0.00031 -0.00044 2.12799 A4 1.99811 0.00036 0.00061 0.00027 0.00087 1.99898 A5 2.11693 0.00011 -0.00021 -0.00022 -0.00043 2.11650 A6 2.16812 -0.00046 -0.00041 -0.00003 -0.00044 2.16767 A7 2.25279 -0.00081 -0.00047 0.00250 0.00202 2.25481 A8 1.99971 0.00040 0.00060 -0.00126 -0.00067 1.99904 A9 2.02547 0.00041 -0.00011 -0.00100 -0.00112 2.02436 A10 2.30425 -0.00078 -0.00026 0.00212 0.00186 2.30611 A11 2.00019 0.00048 0.00027 -0.00114 -0.00086 1.99933 A12 1.97657 0.00030 0.00014 -0.00115 -0.00101 1.97556 A13 2.03535 0.00021 0.00052 -0.00150 -0.00098 2.03438 A14 2.17472 -0.00030 -0.00061 0.00187 0.00127 2.17598 A15 2.07188 0.00009 -0.00005 -0.00016 -0.00021 2.07167 A16 2.11082 -0.00004 -0.00002 0.00023 0.00021 2.11103 A17 2.08215 0.00000 -0.00010 -0.00003 -0.00013 2.08202 A18 2.09003 0.00004 0.00011 -0.00016 -0.00006 2.08997 A19 2.09285 0.00000 -0.00003 0.00004 0.00002 2.09287 A20 2.09230 -0.00003 -0.00006 -0.00012 -0.00019 2.09211 A21 2.09793 0.00004 0.00007 0.00012 0.00019 2.09812 A22 2.08688 -0.00003 0.00002 -0.00021 -0.00019 2.08669 A23 2.09748 0.00001 0.00000 0.00009 0.00010 2.09758 A24 2.09881 0.00001 -0.00002 0.00011 0.00008 2.09889 A25 2.10881 0.00001 -0.00011 0.00035 0.00024 2.10905 A26 2.09238 0.00004 0.00010 0.00000 0.00010 2.09248 A27 2.08196 -0.00005 0.00000 -0.00033 -0.00033 2.08163 A28 2.09436 -0.00003 0.00013 -0.00017 -0.00004 2.09433 A29 2.08576 -0.00010 0.00011 -0.00026 -0.00015 2.08561 A30 2.10304 0.00013 -0.00026 0.00045 0.00019 2.10324 A31 2.22678 -0.00004 0.00001 -0.00007 -0.00006 2.22672 A32 2.02216 0.00001 -0.00010 -0.00004 -0.00015 2.02201 A33 2.03425 0.00003 0.00010 0.00011 0.00021 2.03446 A34 2.06571 0.00005 0.00006 0.00003 0.00009 2.06580 A35 2.15106 -0.00010 -0.00005 0.00000 -0.00005 2.15101 A36 2.06642 0.00005 -0.00001 -0.00003 -0.00004 2.06638 A37 2.11153 0.00000 0.00002 0.00002 0.00003 2.11157 A38 2.07822 -0.00001 -0.00003 -0.00009 -0.00013 2.07809 A39 2.09343 0.00001 0.00002 0.00007 0.00009 2.09353 A40 2.09472 -0.00001 0.00001 0.00001 0.00001 2.09474 A41 2.09173 -0.00003 -0.00007 -0.00004 -0.00011 2.09162 A42 2.09674 0.00003 0.00006 0.00003 0.00010 2.09683 A43 2.08759 -0.00004 -0.00003 -0.00003 -0.00006 2.08753 A44 2.09861 0.00002 0.00001 0.00001 0.00003 2.09863 A45 2.09699 0.00002 0.00002 0.00002 0.00003 2.09702 A46 2.10193 -0.00002 -0.00001 0.00004 0.00003 2.10197 A47 2.09286 0.00004 0.00007 0.00004 0.00010 2.09297 A48 2.08839 -0.00002 -0.00006 -0.00008 -0.00014 2.08825 A49 2.10417 0.00002 0.00003 -0.00001 0.00002 2.10419 A50 2.09687 -0.00005 -0.00007 -0.00005 -0.00012 2.09675 A51 2.08215 0.00003 0.00004 0.00006 0.00010 2.08225 D1 -3.11717 -0.00008 0.00261 -0.00814 -0.00554 -3.12271 D2 0.01662 -0.00008 0.00074 -0.00587 -0.00513 0.01149 D3 0.01581 -0.00008 0.00283 -0.00762 -0.00478 0.01102 D4 -3.13359 -0.00008 0.00097 -0.00535 -0.00437 -3.13796 D5 3.13337 0.00000 0.00033 0.00027 0.00061 3.13398 D6 -0.00792 0.00000 0.00030 0.00029 0.00058 -0.00733 D7 0.00075 -0.00001 0.00009 -0.00028 -0.00018 0.00056 D8 -3.14054 0.00000 0.00006 -0.00026 -0.00021 -3.14075 D9 2.58578 0.00006 0.01368 0.00849 0.02217 2.60795 D10 -0.44060 -0.00001 0.01352 0.00606 0.01958 -0.42102 D11 -0.54775 0.00006 0.01560 0.00614 0.02174 -0.52601 D12 2.70905 -0.00001 0.01545 0.00371 0.01916 2.72821 D13 0.03377 -0.00001 0.00567 -0.00737 -0.00170 0.03207 D14 -3.03085 -0.00003 0.00276 -0.00426 -0.00150 -3.03235 D15 3.05873 0.00006 0.00586 -0.00492 0.00095 3.05968 D16 -0.00589 0.00004 0.00295 -0.00181 0.00114 -0.00474 D17 -2.51041 -0.00034 -0.00249 -0.01060 -0.01309 -2.52351 D18 0.68546 -0.00032 0.00027 -0.01519 -0.01492 0.67054 D19 0.55501 -0.00032 0.00039 -0.01368 -0.01329 0.54172 D20 -2.53230 -0.00030 0.00315 -0.01826 -0.01511 -2.54741 D21 -3.13572 0.00002 0.00119 -0.00201 -0.00083 -3.13655 D22 0.02694 0.00002 0.00217 -0.00417 -0.00200 0.02494 D23 -0.04507 -0.00001 -0.00143 0.00236 0.00093 -0.04414 D24 3.11759 -0.00002 -0.00044 0.00020 -0.00024 3.11735 D25 3.11907 0.00000 -0.00175 0.00279 0.00104 3.12011 D26 -0.02962 -0.00008 -0.00316 0.00595 0.00278 -0.02684 D27 0.03281 0.00002 0.00104 -0.00185 -0.00080 0.03201 D28 -3.11588 -0.00006 -0.00037 0.00131 0.00094 -3.11494 D29 0.03049 0.00002 0.00150 -0.00271 -0.00121 0.02928 D30 -3.12687 0.00002 0.00045 -0.00022 0.00023 -3.12664 D31 -3.13226 0.00002 0.00051 -0.00054 -0.00003 -3.13230 D32 -0.00643 0.00003 -0.00054 0.00195 0.00141 -0.00503 D33 -0.00324 -0.00003 -0.00117 0.00251 0.00134 -0.00190 D34 3.13315 -0.00003 -0.00022 -0.00014 -0.00037 3.13278 D35 -3.12902 -0.00003 -0.00011 0.00001 -0.00010 -3.12912 D36 0.00737 -0.00004 0.00084 -0.00264 -0.00181 0.00557 D37 -0.00869 0.00003 0.00080 -0.00203 -0.00123 -0.00991 D38 3.12508 -0.00001 -0.00032 0.00022 -0.00010 3.12497 D39 3.13811 0.00003 -0.00014 0.00063 0.00048 3.13860 D40 -0.01131 -0.00001 -0.00127 0.00288 0.00161 -0.00970 D41 -0.00647 -0.00003 -0.00075 0.00171 0.00096 -0.00551 D42 -3.14088 0.00005 0.00067 -0.00147 -0.00080 3.14150 D43 -3.14028 0.00002 0.00037 -0.00053 -0.00016 -3.14043 D44 0.00849 0.00009 0.00179 -0.00371 -0.00192 0.00657 D45 3.13754 -0.00002 0.00033 -0.00098 -0.00065 3.13688 D46 -0.00410 -0.00002 0.00034 -0.00100 -0.00066 -0.00476 D47 -0.00436 -0.00002 0.00037 -0.00100 -0.00063 -0.00499 D48 3.13719 -0.00002 0.00038 -0.00101 -0.00063 3.13655 D49 -3.14076 0.00000 -0.00002 0.00000 -0.00002 -3.14078 D50 0.00044 0.00000 0.00001 0.00000 0.00001 0.00045 D51 0.00087 0.00000 -0.00003 0.00001 -0.00002 0.00085 D52 -3.14111 0.00000 0.00000 0.00001 0.00001 -3.14110 D53 3.14069 0.00000 0.00002 0.00000 0.00002 3.14070 D54 -0.00192 0.00000 0.00006 -0.00007 -0.00001 -0.00193 D55 -0.00095 0.00000 0.00003 -0.00002 0.00002 -0.00094 D56 3.13962 0.00000 0.00007 -0.00009 -0.00001 3.13961 D57 -0.00038 0.00000 0.00002 0.00000 0.00002 -0.00037 D58 -3.14152 0.00000 -0.00001 0.00002 0.00001 -3.14151 D59 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D60 0.00046 0.00000 -0.00004 0.00003 -0.00002 0.00045 D61 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00006 D62 -3.14138 0.00000 0.00000 -0.00001 -0.00001 -3.14139 D63 3.14109 0.00000 0.00002 -0.00003 -0.00001 3.14108 D64 -0.00025 0.00000 0.00003 -0.00003 -0.00001 -0.00025 D65 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D66 -3.14097 0.00000 -0.00002 0.00004 0.00002 -3.14095 D67 3.14130 0.00000 0.00000 0.00000 0.00001 3.14131 D68 0.00037 0.00000 -0.00002 0.00004 0.00002 0.00039 D69 0.00055 0.00000 -0.00002 0.00001 -0.00001 0.00054 D70 -3.14004 0.00000 -0.00006 0.00008 0.00002 -3.14002 D71 3.14148 0.00000 0.00001 -0.00003 -0.00002 3.14146 D72 0.00090 0.00000 -0.00003 0.00004 0.00001 0.00090 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.085897 0.001800 NO RMS Displacement 0.024983 0.001200 NO Predicted change in Energy=-9.207465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119497 -0.464382 -0.053361 2 6 0 0.169035 -0.928195 1.356657 3 6 0 1.496521 -0.797596 2.000825 4 6 0 1.798560 -0.577570 3.304629 5 6 0 0.957202 -0.431997 4.500203 6 6 0 1.400611 0.483500 5.474890 7 6 0 0.676796 0.688833 6.646339 8 6 0 -0.488801 -0.044453 6.882766 9 6 0 -0.919062 -0.977600 5.937603 10 6 0 -0.206406 -1.178557 4.755052 11 1 0 -0.544726 -1.903293 4.026222 12 1 0 -1.817150 -1.562488 6.123200 13 1 0 -1.053194 0.106535 7.800188 14 1 0 1.028042 1.410198 7.380708 15 1 0 2.313541 1.050348 5.297356 16 1 0 2.860249 -0.415363 3.503451 17 1 0 2.336817 -0.783154 1.306968 18 8 0 -0.838542 -1.375421 1.922299 19 6 0 -1.041202 -0.512272 -0.741721 20 6 0 -1.276790 -0.093858 -2.121982 21 6 0 -2.571804 -0.236000 -2.651299 22 6 0 -2.857242 0.144589 -3.961471 23 6 0 -1.850674 0.676340 -4.769258 24 6 0 -0.558117 0.823826 -4.255608 25 6 0 -0.271703 0.444255 -2.947346 26 1 0 0.739252 0.568387 -2.566332 27 1 0 0.229925 1.238161 -4.880398 28 1 0 -2.069374 0.974629 -5.791873 29 1 0 -3.865410 0.026530 -4.351840 30 1 0 -3.357784 -0.650633 -2.022218 31 1 0 -1.900285 -0.910541 -0.199026 32 1 0 1.036604 -0.084823 -0.497992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485169 0.000000 3 C 2.495377 1.481293 0.000000 4 C 3.756083 2.563764 1.356298 0.000000 5 C 4.630090 3.278612 2.582908 1.469173 0.000000 6 C 5.753372 4.524323 3.703988 2.448318 1.408815 7 C 6.821031 5.554578 4.945930 3.745552 2.437373 8 C 6.975401 5.634858 5.323727 4.280104 2.813844 9 C 6.101938 4.708658 4.622301 3.805002 2.425731 10 C 4.872072 3.428224 3.260499 2.546526 1.405803 11 H 4.376603 2.930332 3.080826 2.787332 2.155262 12 H 6.565542 5.202613 5.344104 4.689111 3.407222 13 H 7.961117 6.639548 6.399305 5.367546 3.901488 14 H 7.720420 6.518832 5.834121 4.599928 3.419943 15 H 5.978160 4.903330 3.866462 2.624173 2.161586 16 H 4.490550 3.480569 2.064883 1.092258 2.148344 17 H 2.620805 2.173197 1.089836 2.079095 3.496197 18 O 2.377196 1.239021 2.406776 3.082484 3.280294 19 C 1.350317 2.457815 3.747400 4.943830 5.610510 20 C 2.523113 3.858427 5.018370 6.256186 6.997027 21 C 3.747605 4.904594 6.205556 7.395257 7.977234 22 C 4.950268 6.212223 7.442577 8.659920 9.299589 23 C 5.236651 6.646849 7.694819 8.948567 9.748614 24 C 4.447193 5.924175 6.781851 8.042078 8.974269 25 C 3.058401 4.538978 5.399372 6.664632 7.598948 26 H 2.786707 4.237305 4.826831 6.074828 7.140321 27 H 5.119682 6.602853 7.286961 8.529488 9.555837 28 H 6.308125 7.728693 8.751145 10.005828 10.819685 29 H 5.881956 7.055153 8.353792 9.542904 10.090911 30 H 4.000321 4.892063 6.306405 7.414075 7.823609 31 H 2.073595 2.588927 4.048505 5.105675 5.520596 32 H 1.087587 2.214424 2.638874 3.909386 5.010866 6 7 8 9 10 6 C 0.000000 7 C 1.392252 0.000000 8 C 2.414689 1.397218 0.000000 9 C 2.780252 2.413725 1.396145 0.000000 10 C 2.421384 2.800742 2.427572 1.395238 0.000000 11 H 3.402904 3.882814 3.408556 2.156482 1.082079 12 H 3.867862 3.400278 2.155431 1.087705 2.147959 13 H 3.401511 2.159468 1.087659 2.159297 3.411945 14 H 2.151679 1.087676 2.159807 3.402256 3.888391 15 H 1.089163 2.151601 3.400770 3.869395 3.407674 16 H 2.612483 3.983022 4.772156 4.530386 3.399021 17 H 4.455610 5.781980 6.294387 5.664039 4.302744 18 O 4.592417 5.373448 5.147817 4.035766 2.909096 19 C 6.752796 7.679688 7.658773 6.696627 5.599583 20 C 8.075536 9.017348 9.039295 8.115780 7.043855 21 C 9.073737 9.892158 9.760839 8.777856 7.831829 22 C 10.358044 11.194252 11.101474 10.149262 9.206271 23 C 10.749447 11.692054 11.753463 10.873835 9.841582 24 C 9.931517 10.972497 11.172380 10.357459 9.237165 25 C 8.586748 9.643561 9.844647 9.021257 7.871767 26 H 8.068820 9.213670 9.548253 8.800966 7.586089 27 H 10.448541 11.548469 11.854690 11.102203 9.943480 28 H 11.799235 12.740968 12.813400 11.946340 10.924490 29 H 11.158155 11.917643 11.731278 10.749971 9.888176 30 H 8.951826 9.654837 9.375353 8.331447 7.492747 31 H 6.710632 7.487214 7.272838 6.214943 5.242513 32 H 6.010890 7.195100 7.536847 6.785172 5.507794 11 12 13 14 15 11 H 0.000000 12 H 2.476394 0.000000 13 H 4.305900 2.486274 0.000000 14 H 4.970453 4.302710 2.491394 0.000000 15 H 4.302263 4.956969 4.299984 2.474340 0.000000 16 H 3.752476 5.482430 5.835183 4.660770 2.380187 17 H 4.117322 6.407721 7.378728 6.588930 4.391521 18 O 2.188942 4.317434 6.065629 6.406094 5.216416 19 C 4.991464 6.988003 8.564303 8.599507 7.082833 20 C 6.450611 8.392371 9.926712 9.893208 8.321434 21 C 7.174831 8.906228 10.566792 10.784713 9.418195 22 C 8.564158 10.280880 11.899272 12.055797 10.643462 23 C 9.258535 11.120212 12.607602 12.507887 10.900334 24 C 8.719293 10.723773 12.087259 11.758554 9.977818 25 C 7.363164 9.417549 10.781201 10.454238 8.661752 26 H 7.156785 9.305041 10.530476 9.986774 8.034193 27 H 9.476112 11.537475 12.795477 12.288259 10.390544 28 H 10.344176 12.184808 13.657611 13.538855 11.924206 29 H 9.216457 10.791052 12.473442 12.787224 11.503679 30 H 6.787199 8.339835 10.117514 10.578162 9.414532 31 H 4.547067 6.356295 8.107986 8.450639 7.198030 32 H 5.126007 7.359863 8.559420 8.019294 6.041956 16 17 18 19 20 16 H 0.000000 17 H 2.287748 0.000000 18 O 4.135554 3.288209 0.000000 19 C 5.766472 3.959989 2.807686 0.000000 20 C 6.990276 5.029014 4.265053 1.461401 0.000000 21 C 8.210988 6.329441 5.021979 2.462835 1.406216 22 C 9.419571 7.456233 6.403463 3.754499 2.436885 23 C 9.582397 7.522349 7.071851 4.276576 2.816135 24 C 8.568770 6.473429 6.563678 3.790241 2.431254 25 C 7.222248 5.139076 5.229338 2.524253 1.407477 26 H 6.504511 4.402424 5.139614 2.768943 2.168050 27 H 8.941011 6.841653 7.365400 4.669949 3.413696 28 H 10.613026 8.538025 8.157582 5.363958 3.903582 29 H 10.350621 8.434768 7.105788 4.615129 3.418730 30 H 8.321797 6.597690 4.736149 2.650541 2.156499 31 H 6.051134 4.498586 2.417319 1.091403 2.180247 32 H 4.409817 2.331545 3.322593 2.135273 2.826520 21 22 23 24 25 21 C 0.000000 22 C 1.393870 0.000000 23 C 2.416225 1.395872 0.000000 24 C 2.784237 2.415338 1.398675 0.000000 25 C 2.416787 2.793432 2.422060 1.391997 0.000000 26 H 3.408423 3.880823 3.401801 2.145243 1.087479 27 H 3.871914 3.401606 2.157982 1.087679 2.149094 28 H 3.403126 2.158720 1.087450 2.160266 3.406501 29 H 2.152714 1.087533 2.157696 3.403400 3.880957 30 H 1.088773 2.154907 3.402715 3.873009 3.402725 31 H 2.630510 4.023066 4.838148 4.611431 3.470017 32 H 4.204782 5.216355 5.211474 4.181920 2.826823 26 27 28 29 30 26 H 0.000000 27 H 2.462298 0.000000 28 H 4.296222 2.487370 0.000000 29 H 4.968356 4.303393 2.489645 0.000000 30 H 4.309034 4.960684 4.302532 2.478583 0.000000 31 H 3.841682 5.574043 5.904439 4.688889 2.348592 32 H 2.189323 4.648280 6.228541 6.236528 4.685514 31 32 31 H 0.000000 32 H 3.065372 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095613 0.649508 0.418772 2 6 0 -0.317458 0.332895 0.748489 3 6 0 -1.217025 1.508918 0.792978 4 6 0 -2.540555 1.586868 0.507086 5 6 0 -3.523068 0.571919 0.103331 6 6 0 -4.515525 0.983314 -0.808011 7 6 0 -5.495731 0.097580 -1.247369 8 6 0 -5.523852 -1.210157 -0.756196 9 6 0 -4.563971 -1.618053 0.171959 10 6 0 -3.570341 -0.740046 0.606117 11 1 0 -2.829086 -1.061860 1.325750 12 1 0 -4.590115 -2.630140 0.569575 13 1 0 -6.292575 -1.903331 -1.090225 14 1 0 -6.245294 0.430101 -1.961950 15 1 0 -4.501384 2.004648 -1.186103 16 1 0 -2.947908 2.600283 0.516019 17 1 0 -0.714970 2.455474 0.992264 18 8 0 -0.683838 -0.832387 0.955990 19 6 0 2.008058 -0.341618 0.326750 20 6 0 3.428493 -0.218464 0.005986 21 6 0 4.208488 -1.387900 -0.032355 22 6 0 5.568807 -1.333631 -0.331457 23 6 0 6.176561 -0.105830 -0.599038 24 6 0 5.412677 1.065326 -0.564884 25 6 0 4.054077 1.012563 -0.266426 26 1 0 3.477349 1.934296 -0.246352 27 1 0 5.880931 2.024702 -0.773161 28 1 0 7.237529 -0.059302 -0.832981 29 1 0 6.154427 -2.249693 -0.356106 30 1 0 3.735596 -2.346189 0.176171 31 1 0 1.635738 -1.350212 0.514565 32 1 0 1.358988 1.691174 0.250212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3790233 0.1324855 0.1266649 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.3390895188 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002925 -0.000299 -0.000031 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744743008 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10851319D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1440040694 words. Actual scratch disk usage= 1425853174 words. GetIJB would need an additional 58469698 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174568717D+00 E2= -0.3120855135D+00 alpha-beta T2 = 0.6122874801D+00 E2= -0.1696445414D+01 beta-beta T2 = 0.1174568717D+00 E2= -0.3120855135D+00 ANorm= 0.1359117811D+01 E2 = -0.2320616441D+01 EUMP2 = -0.72906535944942D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=6.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.96D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=9.36D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.02D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.24D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.74D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.79D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.28D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.67D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.55D-09 Max=2.14D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-09 Max=7.76D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.88D-10 Max=2.52D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=6.66D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.82D-11 Max=2.62D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.81D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.39D-11 Max=3.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087924 0.000084930 -0.000193461 2 6 0.000229513 0.000042024 0.000455001 3 6 -0.000160351 -0.000417705 -0.000580888 4 6 -0.000171611 0.000151881 0.000607651 5 6 0.000119825 -0.000010119 -0.000621563 6 6 0.000250137 -0.000112839 0.000169219 7 6 0.000091253 0.000181505 0.000095320 8 6 -0.000113457 -0.000053539 0.000187153 9 6 -0.000236274 0.000104161 -0.000020845 10 6 0.000040147 -0.000222058 0.000053373 11 1 -0.000037326 0.000151521 -0.000084724 12 1 0.000148295 -0.000010171 0.000001584 13 1 0.000066928 -0.000027922 -0.000077967 14 1 -0.000051230 -0.000045432 -0.000105645 15 1 -0.000056335 -0.000049443 0.000017524 16 1 -0.000101969 0.000278832 -0.000017478 17 1 -0.000070880 -0.000105020 0.000110221 18 8 0.000089867 0.000070224 -0.000105906 19 6 0.000062522 -0.000063255 -0.000005884 20 6 -0.000034213 -0.000013197 0.000017841 21 6 0.000030814 -0.000077890 0.000178007 22 6 -0.000180592 -0.000000367 -0.000116357 23 6 -0.000029400 0.000046456 -0.000166605 24 6 0.000125106 0.000088352 -0.000164146 25 6 0.000029036 -0.000036602 0.000166084 26 1 -0.000047808 -0.000007752 0.000001518 27 1 -0.000079149 -0.000044968 0.000076436 28 1 0.000021681 -0.000027343 0.000097991 29 1 0.000105469 0.000004223 0.000055508 30 1 0.000054228 0.000034844 -0.000046178 31 1 0.000023589 0.000036327 -0.000014401 32 1 -0.000029891 0.000050346 0.000031615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621563 RMS 0.000160964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451041 RMS 0.000081125 Search for a local minimum. Step number 16 out of a maximum of 166 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 11 12 14 15 16 DE= -1.32D-05 DEPred=-9.21D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 7.4210D-01 1.5515D-01 Trust test= 1.43D+00 RLast= 5.17D-02 DXMaxT set to 4.41D-01 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00236 0.00334 0.02153 0.02386 0.02653 Eigenvalues --- 0.02669 0.02728 0.02752 0.02753 0.02765 Eigenvalues --- 0.02773 0.02775 0.02777 0.02788 0.02799 Eigenvalues --- 0.02808 0.02818 0.02836 0.02843 0.02859 Eigenvalues --- 0.02861 0.02865 0.02871 0.02872 0.02881 Eigenvalues --- 0.02885 0.02922 0.03198 0.04645 0.15612 Eigenvalues --- 0.15754 0.15981 0.15988 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16042 0.16104 0.21652 0.21899 Eigenvalues --- 0.21998 0.22000 0.22005 0.22037 0.22236 Eigenvalues --- 0.23067 0.23495 0.24256 0.24958 0.25083 Eigenvalues --- 0.25380 0.33042 0.33066 0.33159 0.33178 Eigenvalues --- 0.33213 0.33222 0.33231 0.33247 0.33262 Eigenvalues --- 0.33326 0.33547 0.33592 0.33923 0.35476 Eigenvalues --- 0.39085 0.49898 0.50190 0.50263 0.50762 Eigenvalues --- 0.51060 0.53090 0.53487 0.54713 0.55344 Eigenvalues --- 0.55479 0.55628 0.56360 0.56592 0.57037 Eigenvalues --- 0.57080 0.57165 0.58433 1.01412 1.13659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.49613676D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.24603 -0.97070 -0.27533 Iteration 1 RMS(Cart)= 0.04056569 RMS(Int)= 0.00043279 Iteration 2 RMS(Cart)= 0.00078530 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80656 0.00010 -0.00083 0.00029 -0.00053 2.80603 R2 2.55173 -0.00011 0.00007 -0.00002 0.00005 2.55178 R3 2.05524 -0.00002 -0.00003 -0.00001 -0.00004 2.05520 R4 2.79924 -0.00039 -0.00026 -0.00083 -0.00109 2.79815 R5 2.34141 -0.00015 0.00051 0.00008 0.00058 2.34199 R6 2.56303 0.00024 0.00051 0.00049 0.00100 2.56404 R7 2.05949 -0.00013 -0.00013 -0.00010 -0.00022 2.05927 R8 2.77634 -0.00045 -0.00050 -0.00095 -0.00145 2.77488 R9 2.06407 -0.00006 -0.00004 -0.00005 -0.00010 2.06397 R10 2.66227 0.00012 0.00037 0.00047 0.00084 2.66312 R11 2.65658 0.00004 0.00046 0.00037 0.00083 2.65741 R12 2.63097 0.00005 0.00002 -0.00009 -0.00007 2.63091 R13 2.05822 -0.00008 -0.00009 -0.00006 -0.00015 2.05807 R14 2.64036 0.00011 0.00005 0.00014 0.00018 2.64054 R15 2.05541 -0.00012 -0.00014 -0.00006 -0.00020 2.05521 R16 2.63833 0.00006 0.00018 -0.00001 0.00017 2.63851 R17 2.05538 -0.00010 -0.00012 -0.00008 -0.00020 2.05518 R18 2.63662 0.00009 0.00009 0.00005 0.00013 2.63675 R19 2.05546 -0.00012 -0.00012 -0.00001 -0.00013 2.05534 R20 2.04483 -0.00003 0.00009 0.00012 0.00021 2.04505 R21 2.76165 -0.00010 -0.00023 -0.00009 -0.00032 2.76133 R22 2.06245 -0.00004 -0.00002 -0.00004 -0.00005 2.06240 R23 2.65736 -0.00006 0.00019 -0.00010 0.00009 2.65745 R24 2.65975 -0.00006 0.00013 -0.00005 0.00008 2.65983 R25 2.63403 0.00011 0.00006 0.00011 0.00017 2.63420 R26 2.05748 -0.00008 -0.00010 -0.00004 -0.00014 2.05734 R27 2.63782 0.00008 0.00013 0.00006 0.00019 2.63800 R28 2.05514 -0.00012 -0.00014 -0.00006 -0.00021 2.05493 R29 2.64311 0.00006 0.00011 0.00005 0.00016 2.64328 R30 2.05498 -0.00010 -0.00013 -0.00006 -0.00018 2.05480 R31 2.63049 0.00011 0.00009 0.00009 0.00019 2.63068 R32 2.05542 -0.00012 -0.00014 -0.00006 -0.00021 2.05521 R33 2.05504 -0.00004 -0.00004 -0.00005 -0.00009 2.05495 A1 2.09622 -0.00006 0.00051 0.00010 0.00061 2.09682 A2 2.05895 0.00002 -0.00012 -0.00007 -0.00019 2.05876 A3 2.12799 0.00003 -0.00038 -0.00002 -0.00041 2.12758 A4 1.99898 0.00006 0.00032 0.00028 0.00059 1.99958 A5 2.11650 -0.00009 -0.00026 -0.00058 -0.00084 2.11566 A6 2.16767 0.00003 -0.00002 0.00030 0.00027 2.16795 A7 2.25481 -0.00020 0.00312 0.00174 0.00486 2.25967 A8 1.99904 0.00012 -0.00159 -0.00061 -0.00221 1.99683 A9 2.02436 0.00007 -0.00125 -0.00096 -0.00221 2.02214 A10 2.30611 0.00002 0.00265 0.00246 0.00510 2.31121 A11 1.99933 0.00004 -0.00142 -0.00128 -0.00271 1.99662 A12 1.97556 -0.00006 -0.00143 -0.00121 -0.00265 1.97291 A13 2.03438 -0.00002 -0.00188 -0.00123 -0.00312 2.03125 A14 2.17598 0.00004 0.00236 0.00173 0.00407 2.18006 A15 2.07167 -0.00002 -0.00020 -0.00046 -0.00067 2.07100 A16 2.11103 0.00003 0.00029 0.00032 0.00061 2.11164 A17 2.08202 -0.00002 -0.00003 -0.00007 -0.00010 2.08192 A18 2.08997 -0.00001 -0.00021 -0.00025 -0.00046 2.08950 A19 2.09287 -0.00001 0.00005 -0.00002 0.00003 2.09290 A20 2.09211 -0.00001 -0.00015 -0.00008 -0.00023 2.09187 A21 2.09812 0.00002 0.00014 0.00011 0.00025 2.09836 A22 2.08669 -0.00002 -0.00027 -0.00013 -0.00041 2.08628 A23 2.09758 0.00001 0.00012 0.00006 0.00017 2.09776 A24 2.09889 0.00001 0.00014 0.00007 0.00020 2.09909 A25 2.10905 0.00003 0.00044 0.00022 0.00066 2.10971 A26 2.09248 0.00001 0.00000 0.00004 0.00004 2.09252 A27 2.08163 -0.00004 -0.00042 -0.00027 -0.00069 2.08094 A28 2.09433 0.00000 -0.00021 0.00007 -0.00014 2.09419 A29 2.08561 -0.00006 -0.00033 -0.00067 -0.00101 2.08460 A30 2.10324 0.00006 0.00057 0.00060 0.00116 2.10440 A31 2.22672 -0.00002 -0.00009 0.00004 -0.00005 2.22667 A32 2.02201 0.00001 -0.00005 0.00002 -0.00003 2.02198 A33 2.03446 0.00001 0.00014 -0.00006 0.00008 2.03454 A34 2.06580 0.00003 0.00004 0.00003 0.00007 2.06586 A35 2.15101 -0.00006 0.00000 -0.00007 -0.00007 2.15093 A36 2.06638 0.00004 -0.00003 0.00004 0.00000 2.06639 A37 2.11157 0.00000 0.00002 -0.00001 0.00001 2.11158 A38 2.07809 0.00000 -0.00011 0.00006 -0.00005 2.07804 A39 2.09353 0.00000 0.00009 -0.00005 0.00004 2.09357 A40 2.09474 -0.00001 0.00001 0.00000 0.00001 2.09474 A41 2.09162 -0.00001 -0.00005 -0.00007 -0.00012 2.09150 A42 2.09683 0.00002 0.00004 0.00007 0.00011 2.09695 A43 2.08753 -0.00003 -0.00004 0.00000 -0.00004 2.08749 A44 2.09863 0.00001 0.00001 0.00000 0.00001 2.09864 A45 2.09702 0.00001 0.00002 0.00000 0.00003 2.09705 A46 2.10197 -0.00002 0.00005 -0.00006 0.00000 2.10196 A47 2.09297 0.00002 0.00004 0.00008 0.00012 2.09309 A48 2.08825 0.00000 -0.00010 -0.00002 -0.00012 2.08813 A49 2.10419 0.00002 -0.00001 0.00004 0.00002 2.10421 A50 2.09675 -0.00003 -0.00006 -0.00002 -0.00008 2.09667 A51 2.08225 0.00001 0.00007 -0.00002 0.00005 2.08230 D1 -3.12271 -0.00007 -0.01023 -0.00937 -0.01960 3.14087 D2 0.01149 -0.00007 -0.00734 -0.00846 -0.01580 -0.00431 D3 0.01102 -0.00007 -0.00958 -0.00870 -0.01828 -0.00726 D4 -3.13796 -0.00006 -0.00669 -0.00779 -0.01448 3.13074 D5 3.13398 0.00000 0.00033 0.00020 0.00053 3.13451 D6 -0.00733 0.00000 0.00035 0.00029 0.00064 -0.00669 D7 0.00056 -0.00001 -0.00035 -0.00049 -0.00084 -0.00028 D8 -3.14075 0.00000 -0.00033 -0.00041 -0.00073 -3.14148 D9 2.60795 -0.00006 0.01015 -0.01254 -0.00239 2.60555 D10 -0.42102 -0.00004 0.00712 -0.01434 -0.00721 -0.42823 D11 -0.52601 -0.00006 0.00717 -0.01348 -0.00632 -0.53232 D12 2.72821 -0.00005 0.00414 -0.01528 -0.01114 2.71707 D13 0.03207 0.00006 -0.00936 -0.00178 -0.01114 0.02093 D14 -3.03235 0.00007 -0.00540 -0.00106 -0.00646 -3.03881 D15 3.05968 0.00005 -0.00631 0.00005 -0.00625 3.05342 D16 -0.00474 0.00006 -0.00235 0.00078 -0.00158 -0.00632 D17 -2.52351 -0.00023 -0.01314 -0.01652 -0.02965 -2.55316 D18 0.67054 -0.00016 -0.01893 -0.01737 -0.03631 0.63424 D19 0.54172 -0.00024 -0.01706 -0.01723 -0.03429 0.50743 D20 -2.54741 -0.00017 -0.02285 -0.01809 -0.04094 -2.58835 D21 -3.13655 0.00003 -0.00254 -0.00107 -0.00359 -3.14014 D22 0.02494 0.00004 -0.00526 -0.00106 -0.00630 0.01863 D23 -0.04414 -0.00004 0.00299 -0.00020 0.00278 -0.04135 D24 3.11735 -0.00003 0.00027 -0.00019 0.00007 3.11742 D25 3.12011 -0.00004 0.00353 0.00132 0.00487 3.12498 D26 -0.02684 -0.00012 0.00750 0.00029 0.00781 -0.01904 D27 0.03201 0.00004 -0.00233 0.00047 -0.00186 0.03015 D28 -3.11494 -0.00004 0.00165 -0.00056 0.00108 -3.11387 D29 0.02928 0.00004 -0.00343 0.00018 -0.00324 0.02604 D30 -3.12664 0.00003 -0.00029 0.00072 0.00043 -3.12621 D31 -3.13230 0.00002 -0.00069 0.00017 -0.00052 -3.13281 D32 -0.00503 0.00001 0.00245 0.00071 0.00316 -0.00187 D33 -0.00190 -0.00003 0.00316 -0.00041 0.00275 0.00085 D34 3.13278 -0.00003 -0.00017 -0.00103 -0.00120 3.13158 D35 -3.12912 -0.00002 0.00002 -0.00096 -0.00094 -3.13005 D36 0.00557 -0.00001 -0.00332 -0.00157 -0.00488 0.00068 D37 -0.00991 0.00003 -0.00255 0.00070 -0.00186 -0.01177 D38 3.12497 -0.00002 0.00028 -0.00062 -0.00034 3.12464 D39 3.13860 0.00002 0.00079 0.00131 0.00209 3.14069 D40 -0.00970 -0.00003 0.00362 -0.00001 0.00362 -0.00609 D41 -0.00551 -0.00003 0.00216 -0.00074 0.00143 -0.00408 D42 3.14150 0.00004 -0.00186 0.00031 -0.00154 3.13996 D43 -3.14043 0.00002 -0.00067 0.00058 -0.00009 -3.14052 D44 0.00657 0.00009 -0.00468 0.00162 -0.00306 0.00352 D45 3.13688 -0.00002 -0.00123 -0.00208 -0.00331 3.13357 D46 -0.00476 -0.00002 -0.00125 -0.00207 -0.00332 -0.00808 D47 -0.00499 -0.00002 -0.00126 -0.00217 -0.00342 -0.00842 D48 3.13655 -0.00002 -0.00127 -0.00216 -0.00343 3.13312 D49 -3.14078 0.00000 0.00000 0.00008 0.00008 -3.14070 D50 0.00045 0.00000 0.00000 0.00012 0.00011 0.00056 D51 0.00085 0.00000 0.00002 0.00007 0.00009 0.00094 D52 -3.14110 0.00000 0.00001 0.00011 0.00012 -3.14098 D53 3.14070 0.00000 -0.00001 -0.00007 -0.00007 3.14063 D54 -0.00193 0.00000 -0.00009 -0.00029 -0.00039 -0.00232 D55 -0.00094 0.00000 -0.00002 -0.00005 -0.00008 -0.00101 D56 3.13961 0.00000 -0.00011 -0.00028 -0.00039 3.13922 D57 -0.00037 0.00000 0.00000 -0.00001 -0.00002 -0.00038 D58 -3.14151 0.00000 0.00003 -0.00004 -0.00001 -3.14152 D59 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D60 0.00045 0.00000 0.00003 -0.00007 -0.00004 0.00041 D61 -0.00006 0.00000 0.00000 -0.00006 -0.00007 -0.00012 D62 -3.14139 0.00000 -0.00001 0.00002 0.00002 -3.14138 D63 3.14108 0.00000 -0.00004 -0.00004 -0.00008 3.14101 D64 -0.00025 0.00000 -0.00004 0.00005 0.00001 -0.00025 D65 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D66 -3.14095 0.00000 0.00005 0.00014 0.00019 -3.14076 D67 3.14131 0.00000 0.00000 -0.00001 0.00000 3.14130 D68 0.00039 0.00000 0.00005 0.00005 0.00011 0.00049 D69 0.00054 0.00000 0.00001 -0.00002 -0.00001 0.00053 D70 -3.14002 0.00000 0.00010 0.00021 0.00031 -3.13971 D71 3.14146 0.00000 -0.00004 -0.00008 -0.00012 3.14134 D72 0.00090 0.00000 0.00005 0.00015 0.00020 0.00110 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.136095 0.001800 NO RMS Displacement 0.040788 0.001200 NO Predicted change in Energy=-1.477320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109380 -0.453852 -0.053343 2 6 0 0.160036 -0.928414 1.352755 3 6 0 1.484420 -0.792788 2.000937 4 6 0 1.788125 -0.578538 3.305868 5 6 0 0.954522 -0.432195 4.505826 6 6 0 1.430756 0.451139 5.495240 7 6 0 0.717464 0.660828 6.672316 8 6 0 -0.473770 -0.033686 6.898378 9 6 0 -0.937817 -0.935035 5.938321 10 6 0 -0.235202 -1.140850 4.750526 11 1 0 -0.598591 -1.841799 4.010420 12 1 0 -1.856036 -1.490470 6.115295 13 1 0 -1.029773 0.119680 7.820393 14 1 0 1.094864 1.357560 7.417261 15 1 0 2.363074 0.988010 5.325966 16 1 0 2.850615 -0.417788 3.501294 17 1 0 2.325136 -0.773505 1.307892 18 8 0 -0.844793 -1.391810 1.910895 19 6 0 -1.043785 -0.526162 -0.752206 20 6 0 -1.278359 -0.102423 -2.130836 21 6 0 -2.563589 -0.277462 -2.674089 22 6 0 -2.847491 0.106392 -3.983737 23 6 0 -1.849140 0.674489 -4.777018 24 6 0 -0.566373 0.855027 -4.249335 25 6 0 -0.281548 0.472206 -2.941569 26 1 0 0.721493 0.622595 -2.549394 27 1 0 0.215153 1.297823 -4.862487 28 1 0 -2.066645 0.975414 -5.799011 29 1 0 -3.847938 -0.037513 -4.384846 30 1 0 -3.343031 -0.720364 -2.056372 31 1 0 -1.896746 -0.951144 -0.220278 32 1 0 1.019978 -0.047427 -0.487431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484886 0.000000 3 C 2.495131 1.480718 0.000000 4 C 3.757397 2.566659 1.356829 0.000000 5 C 4.636891 3.289270 2.585593 1.468404 0.000000 6 C 5.775103 4.547315 3.709500 2.445669 1.409261 7 C 6.844470 5.579798 4.952071 3.743704 2.438150 8 C 6.988779 5.652980 5.328759 4.280089 2.814806 9 C 6.101492 4.715161 4.624983 3.806266 2.426075 10 C 4.864963 3.427271 3.261670 2.548938 1.406241 11 H 4.352217 2.910837 3.078536 2.790813 2.155127 12 H 6.556640 5.202137 5.345404 4.690885 3.407282 13 H 7.976361 6.659165 6.404673 5.367401 3.902352 14 H 7.749989 6.548115 5.840576 4.597026 3.420435 15 H 6.007918 4.930767 3.872867 2.620198 2.161858 16 H 4.488999 3.480829 2.063537 1.092207 2.145800 17 H 2.620060 2.171098 1.089718 2.078052 3.495977 18 O 2.376645 1.239329 2.406692 3.088627 3.300313 19 C 1.350344 2.458018 3.747359 4.948780 5.625741 20 C 2.522954 3.858322 5.018077 6.260013 7.009978 21 C 3.747557 4.904829 6.205465 7.401888 7.997013 22 C 4.950248 6.212423 7.442466 8.665819 9.317621 23 C 5.236607 6.646819 7.694556 8.951694 9.759942 24 C 4.447039 5.923829 6.781367 8.042379 8.979026 25 C 3.058146 4.538497 5.398816 6.664689 7.603256 26 H 2.786340 4.236465 4.826062 6.071616 7.137438 27 H 5.119318 6.602151 7.286170 8.527426 9.555361 28 H 6.307978 7.728547 8.750759 10.008639 10.830443 29 H 5.881804 7.055326 8.353604 9.550131 10.112539 30 H 4.000287 4.892536 6.306447 7.423106 7.849487 31 H 2.073574 2.589460 4.048599 5.113787 5.543925 32 H 1.087567 2.214029 2.638796 3.906565 5.008487 6 7 8 9 10 6 C 0.000000 7 C 1.392215 0.000000 8 C 2.414760 1.397316 0.000000 9 C 2.779916 2.413604 1.396237 0.000000 10 C 2.421661 2.801231 2.428167 1.395308 0.000000 11 H 3.403014 3.883405 3.409568 2.157336 1.082191 12 H 3.867468 3.400185 2.155481 1.087637 2.147540 13 H 3.401529 2.159574 1.087553 2.159415 3.412383 14 H 2.151416 1.087571 2.159958 3.402212 3.888780 15 H 1.089083 2.151218 3.400591 3.868974 3.407964 16 H 2.597471 3.971036 4.768568 4.534188 3.406709 17 H 4.453487 5.780914 6.295612 5.666906 4.306042 18 O 4.628403 5.415266 5.182388 4.054314 2.915148 19 C 6.790364 7.722336 7.687580 6.703847 5.595686 20 C 8.111891 9.058772 9.065252 8.119145 7.037020 21 C 9.122696 9.949924 9.800964 8.789149 7.828903 22 C 10.405444 11.250235 11.138878 10.157690 9.201468 23 C 10.785494 11.733495 11.777437 10.873802 9.832311 24 C 9.955320 10.998564 11.183465 10.350393 9.224462 25 C 8.608843 9.667492 9.854818 9.014625 7.859543 26 H 8.077660 9.221791 9.545667 8.787539 7.570590 27 H 10.463129 11.563294 11.856031 11.089295 9.927737 28 H 11.834982 12.782184 12.836636 11.945252 10.914462 29 H 11.212470 11.982964 11.776934 10.762999 9.885557 30 H 9.010455 9.725498 9.428241 8.351423 7.494616 31 H 6.760608 7.545887 7.317230 6.232829 5.244579 32 H 6.017446 7.201050 7.535360 6.775773 5.496112 11 12 13 14 15 11 H 0.000000 12 H 2.476913 0.000000 13 H 4.306879 2.486494 0.000000 14 H 4.970942 4.302813 2.491776 0.000000 15 H 4.302318 4.956490 4.299718 2.473548 0.000000 16 H 3.766170 5.489645 5.831029 4.644279 2.354441 17 H 4.122268 6.411502 7.380099 6.586304 4.387402 18 O 2.161276 4.325427 6.102539 6.453013 5.255156 19 C 4.961018 6.982278 8.596904 8.652308 7.130469 20 C 6.418921 8.382068 9.956811 9.946351 8.369766 21 C 7.140800 8.900858 10.613409 10.857851 9.480206 22 C 8.529921 10.272458 11.943273 12.128081 10.705037 23 C 9.225760 11.105384 12.636215 12.563208 10.950403 24 C 8.688928 10.704678 12.100984 11.794987 10.014277 25 C 7.333846 9.399888 10.793699 10.487313 8.695529 26 H 7.130710 9.283616 10.528644 10.000690 8.052926 27 H 9.447110 11.514169 12.798176 12.311364 10.417012 28 H 10.311005 12.168633 13.685597 13.594523 11.974460 29 H 9.181187 10.785718 12.527355 12.871180 11.572737 30 H 6.752446 8.341484 10.178768 10.665946 9.485626 31 H 4.514120 6.358617 8.157861 8.521259 7.257218 32 H 5.105899 7.345054 8.558583 8.028933 6.055711 16 17 18 19 20 16 H 0.000000 17 H 2.283347 0.000000 18 O 4.139339 3.285478 0.000000 19 C 5.768046 3.956616 2.807321 0.000000 20 C 6.990620 5.025971 4.264515 1.461233 0.000000 21 C 8.213930 6.324703 5.021763 2.462781 1.406264 22 C 9.421723 7.451955 6.403288 3.754501 2.437011 23 C 9.581816 7.519800 7.071526 4.276596 2.816320 24 C 8.565519 6.472690 6.563096 3.790187 2.431393 25 C 7.218934 5.138533 5.228595 2.524095 1.407522 26 H 6.498183 4.404478 5.138605 2.768706 2.168005 27 H 8.935424 6.842222 7.364531 4.669717 3.413676 28 H 10.612075 8.535487 8.157164 5.363881 3.903669 29 H 10.354053 8.429460 7.105586 4.614990 3.418700 30 H 8.327091 6.591602 4.736163 2.650490 2.156448 31 H 6.055741 4.493456 2.417166 1.091375 2.180129 32 H 4.404353 2.335340 3.322153 2.135043 2.825979 21 22 23 24 25 21 C 0.000000 22 C 1.393959 0.000000 23 C 2.416394 1.395971 0.000000 24 C 2.784385 2.415470 1.398761 0.000000 25 C 2.416870 2.793564 2.422217 1.392095 0.000000 26 H 3.408432 3.880909 3.401934 2.145326 1.087432 27 H 3.871952 3.401691 2.158044 1.087569 2.149018 28 H 3.403203 2.158736 1.087352 2.160279 3.406577 29 H 2.152631 1.087424 2.157763 3.403477 3.880980 30 H 1.088700 2.154953 3.402828 3.873083 3.402716 31 H 2.630535 4.023173 4.838267 4.611447 3.469901 32 H 4.204324 5.215854 5.210907 4.181250 2.826089 26 27 28 29 30 26 H 0.000000 27 H 2.462257 0.000000 28 H 4.296301 2.487495 0.000000 29 H 4.968332 4.303484 2.489756 0.000000 30 H 4.308940 4.960649 4.302577 2.478509 0.000000 31 H 3.841433 5.573874 5.904469 4.688870 2.348668 32 H 2.188542 4.647424 6.227867 6.235908 4.685111 31 32 31 H 0.000000 32 H 3.065184 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097468 0.637832 0.413613 2 6 0 -0.311854 0.314645 0.751620 3 6 0 -1.215588 1.486221 0.808179 4 6 0 -2.541331 1.567031 0.530937 5 6 0 -3.529153 0.563655 0.114218 6 6 0 -4.546249 1.008987 -0.753660 7 6 0 -5.533542 0.138475 -1.207229 8 6 0 -5.542013 -1.190785 -0.776548 9 6 0 -4.557131 -1.633858 0.108422 10 6 0 -3.556915 -0.770700 0.557209 11 1 0 -2.796819 -1.118942 1.244319 12 1 0 -4.567428 -2.663131 0.459768 13 1 0 -6.316544 -1.872289 -1.120679 14 1 0 -6.301542 0.498344 -1.888023 15 1 0 -4.547458 2.046464 -1.084932 16 1 0 -2.946672 2.580907 0.556789 17 1 0 -0.714894 2.431605 1.015641 18 8 0 -0.670893 -0.853105 0.959917 19 6 0 2.018156 -0.346645 0.332574 20 6 0 3.436543 -0.215642 0.006663 21 6 0 4.227447 -1.378234 -0.014048 22 6 0 5.586674 -1.316190 -0.316990 23 6 0 6.182374 -0.087273 -0.606193 24 6 0 5.407490 1.077123 -0.589825 25 6 0 4.049963 1.016544 -0.287535 26 1 0 3.464512 1.932908 -0.281778 27 1 0 5.866054 2.037217 -0.815095 28 1 0 7.242284 -0.034698 -0.843180 29 1 0 6.180658 -2.226992 -0.327731 30 1 0 3.763983 -2.337241 0.211283 31 1 0 1.654882 -1.355743 0.534692 32 1 0 1.352096 1.679309 0.231155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3887238 0.1320099 0.1261822 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1072.7693536928 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007559 -0.000452 -0.000492 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744752085 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10915403D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1436337802 words. Actual scratch disk usage= 1422083210 words. GetIJB would need an additional 58468622 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174777221D+00 E2= -0.3121043990D+00 alpha-beta T2 = 0.6123021696D+00 E2= -0.1696422026D+01 beta-beta T2 = 0.1174777221D+00 E2= -0.3121043990D+00 ANorm= 0.1359138556D+01 E2 = -0.2320630824D+01 EUMP2 = -0.72906538290958D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=6.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=1.31D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.51D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.04D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.24D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.78D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.32D-07 Max=6.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-08 Max=1.12D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.65D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.39D-09 Max=2.13D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.35D-09 Max=7.31D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.51D-10 Max=2.37D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.74D-10 Max=6.82D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.57D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.73D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.36D-11 Max=3.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015348 0.000137524 -0.000328275 2 6 -0.000113303 -0.000054212 0.000672071 3 6 0.000018384 -0.000358902 -0.000362954 4 6 -0.000238789 0.000214580 0.000249915 5 6 0.000068538 0.000064184 -0.000330640 6 6 0.000091540 -0.000232719 0.000212257 7 6 -0.000042532 0.000181897 -0.000037291 8 6 0.000098157 -0.000163716 0.000103892 9 6 -0.000157479 0.000165730 -0.000136943 10 6 0.000144349 -0.000227595 0.000088826 11 1 -0.000050837 0.000198649 0.000025383 12 1 0.000104575 -0.000051409 0.000045740 13 1 -0.000011760 0.000038058 -0.000048710 14 1 -0.000011348 -0.000052451 -0.000007016 15 1 -0.000040371 0.000011254 -0.000002957 16 1 -0.000071564 0.000213672 -0.000028392 17 1 0.000019834 -0.000134489 0.000018640 18 8 0.000133366 0.000083984 -0.000306259 19 6 0.000065864 -0.000072368 0.000148408 20 6 -0.000049975 0.000030188 -0.000117884 21 6 0.000096744 -0.000030569 0.000095662 22 6 -0.000036874 0.000010883 -0.000048480 23 6 -0.000006134 -0.000001236 -0.000017922 24 6 0.000027979 0.000027609 -0.000048826 25 6 -0.000051066 -0.000034775 0.000091790 26 1 -0.000018142 0.000003074 -0.000000072 27 1 -0.000034272 -0.000017590 0.000022204 28 1 0.000008272 -0.000008272 0.000036167 29 1 0.000040956 0.000002869 0.000016892 30 1 0.000011417 0.000016842 -0.000023483 31 1 -0.000000910 0.000036450 -0.000014255 32 1 0.000020729 0.000002854 0.000032512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672071 RMS 0.000138296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332977 RMS 0.000073537 Search for a local minimum. Step number 17 out of a maximum of 166 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 11 12 14 15 16 17 DE= -2.35D-05 DEPred=-1.48D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 7.4210D-01 2.5201D-01 Trust test= 1.59D+00 RLast= 8.40D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00180 0.00193 0.02003 0.02268 0.02660 Eigenvalues --- 0.02670 0.02728 0.02753 0.02753 0.02769 Eigenvalues --- 0.02774 0.02776 0.02780 0.02799 0.02808 Eigenvalues --- 0.02815 0.02836 0.02841 0.02855 0.02859 Eigenvalues --- 0.02865 0.02866 0.02872 0.02873 0.02881 Eigenvalues --- 0.02884 0.03119 0.03207 0.04645 0.15634 Eigenvalues --- 0.15858 0.15968 0.15990 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16006 0.16057 0.16126 0.21656 0.21978 Eigenvalues --- 0.21999 0.22004 0.22025 0.22034 0.22295 Eigenvalues --- 0.23051 0.23500 0.24344 0.24970 0.25309 Eigenvalues --- 0.26414 0.33056 0.33069 0.33159 0.33178 Eigenvalues --- 0.33214 0.33222 0.33231 0.33249 0.33262 Eigenvalues --- 0.33326 0.33547 0.33591 0.34177 0.35432 Eigenvalues --- 0.39403 0.49834 0.50132 0.50225 0.50300 Eigenvalues --- 0.50989 0.53017 0.53441 0.54635 0.55404 Eigenvalues --- 0.55469 0.55583 0.56357 0.56589 0.57034 Eigenvalues --- 0.57073 0.57185 0.58793 0.99880 1.07360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-2.91814520D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46107 -2.51699 0.67579 0.38013 Iteration 1 RMS(Cart)= 0.05123854 RMS(Int)= 0.00066821 Iteration 2 RMS(Cart)= 0.00122347 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80603 0.00018 -0.00004 0.00071 0.00067 2.80670 R2 2.55178 -0.00012 0.00001 -0.00023 -0.00022 2.55156 R3 2.05520 0.00001 -0.00005 0.00006 0.00001 2.05522 R4 2.79815 -0.00018 -0.00157 0.00026 -0.00130 2.79685 R5 2.34199 -0.00028 0.00040 -0.00028 0.00012 2.34211 R6 2.56404 0.00016 0.00111 0.00011 0.00122 2.56526 R7 2.05927 0.00000 -0.00038 0.00038 0.00000 2.05927 R8 2.77488 -0.00019 -0.00197 0.00021 -0.00176 2.77312 R9 2.06397 -0.00004 -0.00012 -0.00001 -0.00012 2.06385 R10 2.66312 0.00007 0.00092 0.00012 0.00104 2.66416 R11 2.65741 -0.00005 0.00082 -0.00009 0.00073 2.65814 R12 2.63091 -0.00001 -0.00003 -0.00017 -0.00021 2.63070 R13 2.05807 -0.00003 -0.00020 0.00009 -0.00011 2.05796 R14 2.64054 -0.00003 0.00027 -0.00033 -0.00006 2.64049 R15 2.05521 -0.00004 -0.00027 0.00012 -0.00014 2.05507 R16 2.63851 -0.00002 0.00021 -0.00013 0.00008 2.63858 R17 2.05518 -0.00003 -0.00028 0.00018 -0.00010 2.05508 R18 2.63675 -0.00003 0.00010 -0.00030 -0.00020 2.63655 R19 2.05534 -0.00005 -0.00018 0.00005 -0.00013 2.05521 R20 2.04505 -0.00013 0.00032 -0.00032 0.00000 2.04504 R21 2.76133 0.00000 -0.00039 0.00044 0.00006 2.76139 R22 2.06240 -0.00002 -0.00008 0.00003 -0.00005 2.06235 R23 2.65745 -0.00011 0.00000 -0.00022 -0.00023 2.65723 R24 2.65983 -0.00009 0.00003 -0.00019 -0.00017 2.65967 R25 2.63420 0.00002 0.00026 -0.00014 0.00013 2.63433 R26 2.05734 -0.00003 -0.00018 0.00009 -0.00009 2.05725 R27 2.63800 -0.00002 0.00023 -0.00022 0.00000 2.63801 R28 2.05493 -0.00004 -0.00027 0.00012 -0.00015 2.05478 R29 2.64328 -0.00002 0.00020 -0.00018 0.00002 2.64330 R30 2.05480 -0.00004 -0.00024 0.00012 -0.00012 2.05468 R31 2.63068 0.00002 0.00027 -0.00018 0.00009 2.63077 R32 2.05521 -0.00004 -0.00027 0.00012 -0.00016 2.05505 R33 2.05495 -0.00002 -0.00013 0.00008 -0.00005 2.05490 A1 2.09682 -0.00012 0.00042 -0.00060 -0.00019 2.09664 A2 2.05876 0.00002 -0.00005 -0.00019 -0.00024 2.05852 A3 2.12758 0.00010 -0.00036 0.00079 0.00043 2.12801 A4 1.99958 -0.00020 0.00101 -0.00181 -0.00080 1.99877 A5 2.11566 -0.00013 -0.00116 -0.00038 -0.00154 2.11412 A6 2.16795 0.00033 0.00014 0.00221 0.00235 2.17029 A7 2.25967 0.00003 0.00413 0.00178 0.00591 2.26559 A8 1.99683 -0.00001 -0.00147 -0.00123 -0.00270 1.99413 A9 2.02214 -0.00002 -0.00226 -0.00067 -0.00292 2.01922 A10 2.31121 0.00030 0.00503 0.00305 0.00809 2.31931 A11 1.99662 -0.00013 -0.00257 -0.00148 -0.00404 1.99258 A12 1.97291 -0.00017 -0.00257 -0.00145 -0.00401 1.96890 A13 2.03125 0.00007 -0.00262 -0.00001 -0.00261 2.02865 A14 2.18006 0.00001 0.00353 0.00043 0.00398 2.18404 A15 2.07100 -0.00008 -0.00085 -0.00047 -0.00130 2.06969 A16 2.11164 0.00005 0.00063 0.00042 0.00105 2.11269 A17 2.08192 -0.00002 -0.00019 -0.00001 -0.00020 2.08171 A18 2.08950 -0.00003 -0.00043 -0.00041 -0.00084 2.08866 A19 2.09290 -0.00003 -0.00002 -0.00018 -0.00020 2.09270 A20 2.09187 0.00003 -0.00026 0.00032 0.00007 2.09195 A21 2.09836 0.00000 0.00029 -0.00016 0.00013 2.09850 A22 2.08628 -0.00001 -0.00035 -0.00007 -0.00042 2.08587 A23 2.09776 0.00000 0.00016 0.00001 0.00017 2.09793 A24 2.09909 0.00001 0.00016 0.00008 0.00025 2.09934 A25 2.10971 0.00002 0.00052 0.00022 0.00074 2.11045 A26 2.09252 -0.00002 0.00012 -0.00030 -0.00018 2.09234 A27 2.08094 0.00000 -0.00065 0.00007 -0.00058 2.08037 A28 2.09419 0.00004 0.00007 0.00008 0.00015 2.09434 A29 2.08460 -0.00001 -0.00112 0.00019 -0.00093 2.08367 A30 2.10440 -0.00003 0.00104 -0.00027 0.00077 2.10517 A31 2.22667 -0.00002 0.00001 -0.00009 -0.00008 2.22658 A32 2.02198 0.00003 -0.00008 0.00031 0.00023 2.02221 A33 2.03454 -0.00001 0.00007 -0.00022 -0.00015 2.03439 A34 2.06586 0.00001 0.00011 -0.00004 0.00007 2.06594 A35 2.15093 -0.00004 -0.00013 -0.00007 -0.00020 2.15074 A36 2.06639 0.00003 0.00003 0.00010 0.00013 2.06651 A37 2.11158 0.00000 0.00001 -0.00006 -0.00005 2.11152 A38 2.07804 0.00001 -0.00001 0.00018 0.00017 2.07821 A39 2.09357 -0.00001 0.00000 -0.00012 -0.00012 2.09345 A40 2.09474 -0.00001 0.00001 -0.00002 -0.00001 2.09473 A41 2.09150 0.00000 -0.00018 0.00014 -0.00004 2.09146 A42 2.09695 0.00000 0.00017 -0.00012 0.00005 2.09700 A43 2.08749 -0.00001 -0.00005 0.00006 0.00001 2.08750 A44 2.09864 0.00001 0.00002 -0.00003 -0.00001 2.09863 A45 2.09705 0.00000 0.00003 -0.00003 0.00000 2.09705 A46 2.10196 -0.00002 -0.00005 -0.00002 -0.00008 2.10189 A47 2.09309 0.00000 0.00019 -0.00014 0.00005 2.09314 A48 2.08813 0.00001 -0.00013 0.00016 0.00003 2.08816 A49 2.10421 0.00001 0.00006 -0.00006 0.00000 2.10422 A50 2.09667 -0.00001 -0.00010 0.00009 -0.00001 2.09666 A51 2.08230 0.00000 0.00004 -0.00003 0.00001 2.08231 D1 3.14087 -0.00003 -0.01820 -0.00395 -0.02214 3.11872 D2 -0.00431 -0.00001 -0.01636 -0.00115 -0.01752 -0.02183 D3 -0.00726 -0.00002 -0.01666 -0.00335 -0.02001 -0.02727 D4 3.13074 0.00000 -0.01482 -0.00056 -0.01538 3.11536 D5 3.13451 0.00000 0.00073 0.00020 0.00092 3.13543 D6 -0.00669 0.00000 0.00085 0.00035 0.00119 -0.00550 D7 -0.00028 -0.00001 -0.00087 -0.00042 -0.00130 -0.00158 D8 -3.14148 0.00000 -0.00075 -0.00027 -0.00103 3.14067 D9 2.60555 -0.00006 -0.00278 0.00689 0.00411 2.60967 D10 -0.42823 -0.00002 -0.00736 0.00827 0.00091 -0.42733 D11 -0.53232 -0.00008 -0.00468 0.00401 -0.00068 -0.53300 D12 2.71707 -0.00004 -0.00926 0.00538 -0.00388 2.71319 D13 0.02093 0.00016 -0.00449 0.00139 -0.00309 0.01784 D14 -3.03881 0.00012 -0.00298 -0.00046 -0.00344 -3.04226 D15 3.05342 0.00012 0.00020 -0.00003 0.00017 3.05360 D16 -0.00632 0.00008 0.00170 -0.00188 -0.00018 -0.00650 D17 -2.55316 -0.00020 -0.03388 -0.01535 -0.04923 -2.60239 D18 0.63424 -0.00010 -0.03682 -0.01426 -0.05108 0.58316 D19 0.50743 -0.00015 -0.03538 -0.01352 -0.04890 0.45854 D20 -2.58835 -0.00006 -0.03831 -0.01243 -0.05074 -2.63909 D21 -3.14014 0.00004 -0.00229 0.00100 -0.00129 -3.14143 D22 0.01863 0.00007 -0.00327 0.00156 -0.00171 0.01692 D23 -0.04135 -0.00005 0.00057 0.00001 0.00057 -0.04078 D24 3.11742 -0.00002 -0.00042 0.00057 0.00015 3.11757 D25 3.12498 -0.00006 0.00293 -0.00091 0.00201 3.12698 D26 -0.01904 -0.00013 0.00289 -0.00241 0.00048 -0.01856 D27 0.03015 0.00004 -0.00004 0.00019 0.00015 0.03030 D28 -3.11387 -0.00003 -0.00008 -0.00131 -0.00138 -3.11524 D29 0.02604 0.00005 -0.00081 0.00073 -0.00009 0.02595 D30 -3.12621 0.00001 0.00118 -0.00084 0.00034 -3.12587 D31 -3.13281 0.00002 0.00018 0.00017 0.00034 -3.13247 D32 -0.00187 -0.00002 0.00217 -0.00140 0.00077 -0.00110 D33 0.00085 -0.00005 0.00053 -0.00164 -0.00110 -0.00025 D34 3.13158 -0.00001 -0.00176 0.00051 -0.00125 3.13033 D35 -3.13005 0.00000 -0.00146 -0.00007 -0.00153 -3.13158 D36 0.00068 0.00004 -0.00376 0.00208 -0.00168 -0.00100 D37 -0.01177 0.00005 0.00000 0.00186 0.00186 -0.00991 D38 3.12464 -0.00002 -0.00095 -0.00002 -0.00097 3.12367 D39 3.14069 0.00000 0.00230 -0.00029 0.00201 -3.14049 D40 -0.00609 -0.00006 0.00135 -0.00217 -0.00082 -0.00691 D41 -0.00408 -0.00004 -0.00026 -0.00114 -0.00140 -0.00548 D42 3.13996 0.00003 -0.00022 0.00037 0.00015 3.14011 D43 -3.14052 0.00002 0.00068 0.00073 0.00141 -3.13911 D44 0.00352 0.00010 0.00072 0.00224 0.00296 0.00648 D45 3.13357 -0.00002 -0.00357 -0.00147 -0.00504 3.12853 D46 -0.00808 -0.00002 -0.00356 -0.00144 -0.00500 -0.01307 D47 -0.00842 -0.00003 -0.00369 -0.00162 -0.00531 -0.01373 D48 3.13312 -0.00003 -0.00368 -0.00159 -0.00527 3.12785 D49 -3.14070 0.00000 0.00011 0.00009 0.00019 -3.14050 D50 0.00056 0.00000 0.00017 0.00011 0.00029 0.00085 D51 0.00094 0.00000 0.00009 0.00006 0.00015 0.00109 D52 -3.14098 0.00000 0.00016 0.00008 0.00024 -3.14074 D53 3.14063 0.00000 -0.00009 -0.00007 -0.00015 3.14048 D54 -0.00232 0.00000 -0.00045 -0.00026 -0.00071 -0.00303 D55 -0.00101 0.00000 -0.00007 -0.00004 -0.00011 -0.00112 D56 3.13922 0.00000 -0.00043 -0.00023 -0.00066 3.13856 D57 -0.00038 0.00000 -0.00001 -0.00001 -0.00001 -0.00040 D58 -3.14152 0.00000 -0.00004 -0.00003 -0.00007 -3.14159 D59 3.14154 0.00000 -0.00008 -0.00003 -0.00011 3.14143 D60 0.00041 0.00000 -0.00011 -0.00005 -0.00017 0.00024 D61 -0.00012 0.00000 -0.00010 -0.00006 -0.00017 -0.00029 D62 -3.14138 0.00000 0.00003 0.00004 0.00007 -3.14131 D63 3.14101 0.00000 -0.00007 -0.00004 -0.00011 3.14090 D64 -0.00025 0.00000 0.00006 0.00007 0.00013 -0.00012 D65 0.00005 0.00000 0.00012 0.00009 0.00021 0.00026 D66 -3.14076 0.00000 0.00022 0.00009 0.00032 -3.14044 D67 3.14130 0.00000 -0.00001 -0.00002 -0.00003 3.14127 D68 0.00049 0.00000 0.00009 -0.00001 0.00008 0.00057 D69 0.00053 0.00000 -0.00004 -0.00004 -0.00007 0.00046 D70 -3.13971 0.00000 0.00032 0.00016 0.00048 -3.13923 D71 3.14134 0.00000 -0.00014 -0.00004 -0.00018 3.14116 D72 0.00110 0.00000 0.00022 0.00015 0.00037 0.00147 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.172352 0.001800 NO RMS Displacement 0.051567 0.001200 NO Predicted change in Energy=-1.353276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092309 -0.432683 -0.056188 2 6 0 0.140050 -0.911051 1.349097 3 6 0 1.461322 -0.770980 2.001097 4 6 0 1.768404 -0.562880 3.306906 5 6 0 0.948242 -0.423830 4.515818 6 6 0 1.467188 0.408338 5.528615 7 6 0 0.772123 0.611076 6.717622 8 6 0 -0.445224 -0.040265 6.932622 9 6 0 -0.953544 -0.890532 5.948624 10 6 0 -0.268733 -1.089410 4.749429 11 1 0 -0.666538 -1.750595 3.990665 12 1 0 -1.892192 -1.413543 6.116569 13 1 0 -0.987140 0.106401 7.864006 14 1 0 1.183483 1.268617 7.479899 15 1 0 2.419795 0.911228 5.368557 16 1 0 2.831858 -0.401215 3.495851 17 1 0 2.301981 -0.745356 1.308185 18 8 0 -0.864521 -1.384662 1.899208 19 6 0 -1.051164 -0.531757 -0.767361 20 6 0 -1.281594 -0.110078 -2.147353 21 6 0 -2.554275 -0.321105 -2.706808 22 6 0 -2.833430 0.058848 -4.018684 23 6 0 -1.842717 0.659021 -4.797798 24 6 0 -0.572439 0.875713 -4.253732 25 6 0 -0.292458 0.496748 -2.943748 26 1 0 0.700601 0.675843 -2.538518 27 1 0 0.202948 1.343821 -4.855625 28 1 0 -2.056556 0.957049 -5.821344 29 1 0 -3.824133 -0.113200 -4.432475 30 1 0 -3.327820 -0.788923 -2.100234 31 1 0 -1.899000 -0.979094 -0.245729 32 1 0 0.997564 -0.003609 -0.479540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485241 0.000000 3 C 2.494206 1.480028 0.000000 4 C 3.759873 2.570170 1.357477 0.000000 5 C 4.651445 3.304343 2.589902 1.467471 0.000000 6 C 5.812713 4.579351 3.719437 2.443356 1.409811 7 C 6.887386 5.615821 4.962931 3.742156 2.439260 8 C 7.020427 5.681247 5.337490 4.280080 2.815991 9 C 6.112381 4.727793 4.629130 3.807234 2.426424 10 C 4.863702 3.429457 3.263099 2.551085 1.406627 11 H 4.323165 2.886745 3.073404 2.794124 2.154902 12 H 6.557687 5.206851 5.347528 4.692312 3.407344 13 H 8.011572 6.689529 6.413927 5.367319 3.903486 14 H 7.802416 6.589874 5.852728 4.594604 3.421329 15 H 6.054019 4.967292 3.884364 2.616813 2.162177 16 H 4.485878 3.480563 2.061404 1.092141 2.142162 17 H 2.615709 2.168657 1.089721 2.076749 3.496413 18 O 2.375997 1.239392 2.407599 3.096648 3.325050 19 C 1.350227 2.458099 3.746221 4.954855 5.649890 20 C 2.522826 3.858470 5.016972 6.265497 7.033382 21 C 3.747351 4.904874 6.204174 7.410045 8.027734 22 C 4.950043 6.212516 7.441187 8.673390 9.347286 23 C 5.236316 6.646864 7.693279 8.956532 9.782917 24 C 4.446703 5.923838 6.780167 8.044398 8.994793 25 C 3.057759 4.538444 5.397626 6.666381 7.617869 26 H 2.785823 4.236272 4.824945 6.069895 7.143828 27 H 5.118867 6.602043 7.284952 8.527196 9.565773 28 H 6.307614 7.728525 8.749408 10.013264 10.853229 29 H 5.881536 7.055344 8.352218 9.559116 10.146132 30 H 4.000288 4.892741 6.305324 7.433690 7.886072 31 H 2.073597 2.589561 4.047629 5.122919 5.575611 32 H 1.087575 2.214203 2.637705 3.904376 5.013245 6 7 8 9 10 6 C 0.000000 7 C 1.392105 0.000000 8 C 2.414498 1.397285 0.000000 9 C 2.779104 2.413319 1.396278 0.000000 10 C 2.421530 2.801575 2.428618 1.395202 0.000000 11 H 3.402803 3.883752 3.410179 2.157704 1.082190 12 H 3.866572 3.399841 2.155353 1.087569 2.147033 13 H 3.401315 2.159606 1.087502 2.159558 3.412721 14 H 2.151297 1.087494 2.159948 3.402001 3.889048 15 H 1.089025 2.150555 3.399996 3.868104 3.407940 16 H 2.578726 3.955635 4.762452 4.537047 3.414489 17 H 4.454202 5.782939 6.299093 5.670379 4.309188 18 O 4.671650 5.466140 5.226707 4.080424 2.926755 19 C 6.845816 7.788159 7.739410 6.726270 5.599834 20 C 8.169764 9.128285 9.118680 8.140121 7.039217 21 C 9.193827 10.037618 9.871453 8.820607 7.836419 22 C 10.477040 11.339014 11.209123 10.187371 9.207386 23 C 10.846802 11.808665 11.834049 10.893912 9.832801 24 C 10.003641 11.056604 11.224514 10.361126 9.220133 25 C 8.653618 9.720518 9.892138 9.024182 7.855025 26 H 8.107888 9.256643 9.567038 8.787566 7.561078 27 H 10.502660 11.610380 11.886908 11.093314 9.919685 28 H 11.897034 12.858724 12.893978 11.965047 10.914465 29 H 11.291297 12.082003 11.856971 10.798692 9.894504 30 H 9.089822 9.824668 9.511168 8.392355 7.507741 31 H 6.826364 7.625733 7.384009 6.266717 5.255620 32 H 6.040544 7.226880 7.551366 6.776043 5.488587 11 12 13 14 15 11 H 0.000000 12 H 2.476954 0.000000 13 H 4.307434 2.486540 0.000000 14 H 4.971214 4.302607 2.491965 0.000000 15 H 4.302247 4.955533 4.299094 2.472642 0.000000 16 H 3.782121 5.496328 5.824362 4.623648 2.323646 17 H 4.125325 6.415459 7.383941 6.587653 4.386886 18 O 2.132439 4.340862 6.149562 6.509864 5.300398 19 C 4.926694 6.990949 8.655162 8.732256 7.195780 20 C 6.383169 8.388341 10.018027 10.033015 8.439920 21 C 7.103741 8.915367 10.694895 10.966634 9.564075 22 C 8.492301 10.284805 12.025363 12.239957 10.790886 23 C 9.188401 11.109517 12.702703 12.659831 11.026667 24 C 8.653117 10.701663 12.149214 11.870794 10.076863 25 C 7.299079 9.396686 10.837088 10.555880 8.753429 26 H 7.098373 9.273546 10.553921 10.047549 8.095238 27 H 9.412134 11.505725 12.834973 12.374662 10.470695 28 H 10.273218 12.172120 13.753401 13.693721 12.052124 29 H 9.143345 10.803037 12.621418 12.995780 11.666032 30 H 6.716121 8.364629 10.274553 10.787227 9.576451 31 H 4.478974 6.377118 8.232714 8.616220 7.331133 32 H 5.079756 7.338069 8.577057 8.062617 6.087685 16 17 18 19 20 16 H 0.000000 17 H 2.277078 0.000000 18 O 4.144835 3.284015 0.000000 19 C 5.768005 3.949316 2.805864 0.000000 20 C 6.989349 5.018599 4.263000 1.461263 0.000000 21 C 8.215219 6.315329 5.020140 2.462757 1.406143 22 C 9.422069 7.442763 6.401700 3.754515 2.436927 23 C 9.579163 7.512245 7.069893 4.276556 2.816244 24 C 8.560130 6.467231 6.561500 3.790110 2.431361 25 C 7.213607 5.133505 5.226966 2.523909 1.407434 26 H 6.489678 4.402426 5.136993 2.768389 2.167897 27 H 8.927680 6.838360 7.362872 4.669528 3.413565 28 H 10.609034 8.527908 8.155457 5.363777 3.903529 29 H 10.355845 8.419268 7.103951 4.614933 3.418523 30 H 8.331153 6.581328 4.734794 2.650631 2.156407 31 H 6.059240 4.485257 2.415654 1.091346 2.180035 32 H 4.396187 2.334021 3.321612 2.135198 2.826216 21 22 23 24 25 21 C 0.000000 22 C 1.394026 0.000000 23 C 2.416443 1.395972 0.000000 24 C 2.784424 2.415491 1.398774 0.000000 25 C 2.416782 2.793525 2.422217 1.392143 0.000000 26 H 3.408290 3.880844 3.401925 2.145353 1.087406 27 H 3.871908 3.401650 2.158018 1.087486 2.149008 28 H 3.403195 2.158676 1.087288 2.160238 3.406535 29 H 2.152601 1.087343 2.157729 3.403441 3.880859 30 H 1.088650 2.154899 3.402782 3.873073 3.402629 31 H 2.630446 4.023142 4.838173 4.611308 3.469639 32 H 4.204413 5.215933 5.210914 4.181225 2.826099 26 27 28 29 30 26 H 0.000000 27 H 2.462283 0.000000 28 H 4.296270 2.487482 0.000000 29 H 4.968187 4.303411 2.489722 0.000000 30 H 4.308806 4.960555 4.302464 2.478362 0.000000 31 H 3.841045 5.573622 5.904317 4.688790 2.348803 32 H 2.188432 4.647268 6.227792 6.235901 4.685329 31 32 31 H 0.000000 32 H 3.065343 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104162 0.621400 0.400294 2 6 0 -0.303037 0.287297 0.738093 3 6 0 -1.210519 1.454096 0.812521 4 6 0 -2.538744 1.540469 0.545874 5 6 0 -3.538432 0.553503 0.121619 6 6 0 -4.592090 1.038622 -0.679650 7 6 0 -5.595329 0.189244 -1.137936 8 6 0 -5.583234 -1.160864 -0.778124 9 6 0 -4.560890 -1.645468 0.040145 10 6 0 -3.545339 -0.803046 0.493542 11 1 0 -2.756070 -1.183539 1.128692 12 1 0 -4.554786 -2.691551 0.337601 13 1 0 -6.370284 -1.826486 -1.124763 14 1 0 -6.391078 0.581190 -1.767066 15 1 0 -4.609906 2.092008 -0.955394 16 1 0 -2.938750 2.555715 0.591067 17 1 0 -0.710041 2.397295 1.030211 18 8 0 -0.653429 -0.884890 0.936323 19 6 0 2.034102 -0.354920 0.328721 20 6 0 3.452108 -0.212898 0.005643 21 6 0 4.255238 -1.367109 0.001305 22 6 0 5.614807 -1.294178 -0.297966 23 6 0 6.198383 -0.062486 -0.599813 24 6 0 5.411082 1.093683 -0.599980 25 6 0 4.053238 1.022128 -0.301315 26 1 0 3.457891 1.932050 -0.308908 27 1 0 5.860039 2.055781 -0.835419 28 1 0 7.258389 -0.001445 -0.834026 29 1 0 6.218389 -2.198611 -0.295901 30 1 0 3.801339 -2.328291 0.236385 31 1 0 1.679866 -1.365998 0.536749 32 1 0 1.349393 1.664163 0.212346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4162415 0.1310747 0.1251799 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.8151316713 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009692 -0.000642 -0.000431 Ang= -1.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744841636 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10974239D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433543202 words. Actual scratch disk usage= 1419340322 words. GetIJB would need an additional 58467170 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174912010D+00 E2= -0.3121140923D+00 alpha-beta T2 = 0.6122614352D+00 E2= -0.1696333630D+01 beta-beta T2 = 0.1174912010D+00 E2= -0.3121140923D+00 ANorm= 0.1359133488D+01 E2 = -0.2320561814D+01 EUMP2 = -0.72906540345055D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=2.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.22D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.83D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.74D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.17D-09 Max=2.10D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.22D-09 Max=6.32D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.91D-10 Max=2.02D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.16D-11 Max=2.76D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.64D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.33D-11 Max=3.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068838 0.000065478 -0.000099900 2 6 -0.000195211 -0.000099333 0.000210163 3 6 0.000119391 -0.000147604 0.000009025 4 6 -0.000133759 0.000211096 -0.000044837 5 6 0.000115902 0.000089426 0.000074563 6 6 0.000007674 -0.000203540 0.000090555 7 6 -0.000131343 0.000135332 -0.000088686 8 6 0.000172279 -0.000164777 0.000070347 9 6 -0.000067900 0.000081609 -0.000135518 10 6 0.000057615 -0.000063110 0.000000212 11 1 -0.000024028 0.000045468 0.000044410 12 1 0.000015299 -0.000034564 0.000035205 13 1 -0.000054262 0.000073971 -0.000030435 14 1 0.000040091 -0.000067369 0.000045771 15 1 -0.000021516 0.000056414 -0.000031825 16 1 0.000000140 0.000074756 -0.000022467 17 1 0.000002293 -0.000086026 -0.000005331 18 8 0.000044122 0.000033601 -0.000166300 19 6 -0.000027631 0.000015034 0.000054989 20 6 0.000000016 0.000006864 -0.000029714 21 6 0.000028350 -0.000004931 -0.000020506 22 6 0.000026764 0.000003477 0.000016737 23 6 0.000005783 -0.000012305 0.000025851 24 6 -0.000017734 -0.000011428 0.000023394 25 6 -0.000027746 0.000006220 -0.000007262 26 1 -0.000004398 0.000009379 0.000003599 27 1 0.000005588 0.000004208 -0.000010529 28 1 -0.000000356 0.000004169 -0.000006217 29 1 -0.000008774 -0.000000878 -0.000007142 30 1 -0.000004725 -0.000001372 0.000004226 31 1 -0.000000669 0.000027400 0.000000047 32 1 0.000009907 -0.000046664 -0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211096 RMS 0.000073442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234753 RMS 0.000045830 Search for a local minimum. Step number 18 out of a maximum of 166 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 11 12 14 15 16 17 18 DE= -2.05D-05 DEPred=-1.35D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.4210D-01 3.2640D-01 Trust test= 1.52D+00 RLast= 1.09D-01 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00148 0.00211 0.01507 0.02226 0.02663 Eigenvalues --- 0.02687 0.02730 0.02753 0.02753 0.02770 Eigenvalues --- 0.02774 0.02776 0.02784 0.02799 0.02808 Eigenvalues --- 0.02811 0.02836 0.02837 0.02848 0.02859 Eigenvalues --- 0.02865 0.02865 0.02872 0.02872 0.02881 Eigenvalues --- 0.02884 0.03152 0.03288 0.04644 0.15633 Eigenvalues --- 0.15821 0.15984 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16064 0.16159 0.21681 0.21850 Eigenvalues --- 0.22000 0.22001 0.22004 0.22045 0.22214 Eigenvalues --- 0.23054 0.23492 0.24413 0.24971 0.25200 Eigenvalues --- 0.26227 0.33058 0.33068 0.33159 0.33178 Eigenvalues --- 0.33214 0.33222 0.33231 0.33249 0.33262 Eigenvalues --- 0.33326 0.33547 0.33597 0.34200 0.35664 Eigenvalues --- 0.39476 0.49795 0.50016 0.50195 0.50330 Eigenvalues --- 0.50924 0.53052 0.53466 0.54635 0.55386 Eigenvalues --- 0.55477 0.55676 0.56364 0.56585 0.57069 Eigenvalues --- 0.57087 0.57280 0.58508 0.99792 1.10572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.05680972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63311 -1.08720 0.24119 0.09264 0.12026 Iteration 1 RMS(Cart)= 0.01537643 RMS(Int)= 0.00005244 Iteration 2 RMS(Cart)= 0.00010177 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80670 0.00007 0.00083 -0.00016 0.00066 2.80736 R2 2.55156 -0.00001 -0.00018 0.00010 -0.00008 2.55148 R3 2.05522 -0.00001 0.00003 -0.00010 -0.00007 2.05515 R4 2.79685 0.00009 -0.00039 0.00032 -0.00007 2.79678 R5 2.34211 -0.00012 -0.00029 0.00008 -0.00021 2.34190 R6 2.56526 0.00004 0.00027 0.00010 0.00037 2.56563 R7 2.05927 0.00000 0.00004 -0.00017 -0.00012 2.05915 R8 2.77312 0.00000 -0.00050 -0.00006 -0.00057 2.77255 R9 2.06385 0.00001 -0.00003 0.00008 0.00005 2.06389 R10 2.66416 -0.00005 0.00021 -0.00013 0.00008 2.66423 R11 2.65814 -0.00001 0.00001 0.00012 0.00013 2.65827 R12 2.63070 -0.00001 -0.00006 0.00001 -0.00006 2.63064 R13 2.05796 0.00001 -0.00001 0.00004 0.00002 2.05798 R14 2.64049 -0.00005 -0.00011 0.00000 -0.00011 2.64038 R15 2.05507 0.00001 -0.00002 -0.00001 -0.00003 2.05503 R16 2.63858 -0.00001 -0.00001 0.00007 0.00006 2.63864 R17 2.05508 0.00001 0.00000 0.00000 0.00000 2.05508 R18 2.63655 -0.00006 -0.00021 -0.00003 -0.00024 2.63631 R19 2.05521 0.00001 -0.00005 0.00004 -0.00001 2.05520 R20 2.04504 -0.00005 -0.00007 0.00009 0.00002 2.04507 R21 2.76139 0.00001 0.00016 -0.00006 0.00009 2.76148 R22 2.06235 -0.00001 -0.00002 -0.00004 -0.00006 2.06229 R23 2.65723 -0.00002 -0.00021 0.00008 -0.00012 2.65710 R24 2.65967 -0.00002 -0.00016 0.00006 -0.00010 2.65957 R25 2.63433 -0.00002 0.00003 -0.00002 0.00000 2.63433 R26 2.05725 0.00001 -0.00001 0.00000 -0.00001 2.05724 R27 2.63801 -0.00002 -0.00007 0.00003 -0.00004 2.63796 R28 2.05478 0.00001 -0.00002 0.00002 -0.00001 2.05477 R29 2.64330 -0.00002 -0.00005 0.00002 -0.00003 2.64327 R30 2.05468 0.00001 -0.00001 0.00000 -0.00001 2.05467 R31 2.63077 -0.00002 -0.00001 -0.00001 -0.00002 2.63075 R32 2.05505 0.00001 -0.00003 0.00002 -0.00001 2.05504 R33 2.05490 0.00000 0.00000 -0.00002 -0.00002 2.05488 A1 2.09664 -0.00004 -0.00050 0.00021 -0.00029 2.09635 A2 2.05852 0.00001 0.00002 0.00002 0.00004 2.05857 A3 2.12801 0.00003 0.00048 -0.00023 0.00025 2.12826 A4 1.99877 -0.00019 -0.00063 -0.00034 -0.00096 1.99781 A5 2.11412 -0.00005 -0.00062 0.00001 -0.00060 2.11352 A6 2.17029 0.00023 0.00123 0.00033 0.00156 2.17185 A7 2.26559 0.00012 0.00084 0.00081 0.00166 2.26724 A8 1.99413 -0.00008 -0.00023 -0.00067 -0.00089 1.99324 A9 2.01922 -0.00004 -0.00067 -0.00022 -0.00089 2.01833 A10 2.31931 0.00015 0.00226 0.00013 0.00239 2.32170 A11 1.99258 -0.00009 -0.00099 -0.00013 -0.00112 1.99145 A12 1.96890 -0.00006 -0.00104 0.00005 -0.00099 1.96790 A13 2.02865 0.00014 0.00027 0.00026 0.00054 2.02919 A14 2.18404 -0.00013 0.00006 -0.00040 -0.00033 2.18371 A15 2.06969 -0.00001 -0.00050 0.00017 -0.00032 2.06937 A16 2.11269 0.00000 0.00033 -0.00015 0.00018 2.11288 A17 2.08171 -0.00001 -0.00011 0.00003 -0.00008 2.08163 A18 2.08866 0.00000 -0.00025 0.00011 -0.00013 2.08853 A19 2.09270 0.00000 -0.00016 0.00009 -0.00006 2.09263 A20 2.09195 0.00001 0.00016 -0.00012 0.00004 2.09198 A21 2.09850 -0.00001 -0.00003 0.00002 -0.00001 2.09849 A22 2.08587 0.00001 -0.00003 0.00002 -0.00001 2.08586 A23 2.09793 0.00000 0.00001 0.00003 0.00004 2.09796 A24 2.09934 -0.00001 0.00003 -0.00003 0.00000 2.09934 A25 2.11045 -0.00002 0.00006 -0.00005 0.00000 2.11045 A26 2.09234 -0.00001 -0.00010 -0.00001 -0.00011 2.09223 A27 2.08037 0.00002 0.00002 0.00006 0.00008 2.08044 A28 2.09434 0.00002 0.00024 -0.00007 0.00017 2.09451 A29 2.08367 0.00003 -0.00003 0.00006 0.00002 2.08369 A30 2.10517 -0.00005 -0.00022 0.00002 -0.00020 2.10496 A31 2.22658 -0.00001 -0.00001 -0.00002 -0.00003 2.22655 A32 2.02221 0.00001 0.00014 -0.00005 0.00009 2.02230 A33 2.03439 0.00000 -0.00012 0.00007 -0.00006 2.03433 A34 2.06594 0.00000 0.00003 0.00000 0.00003 2.06597 A35 2.15074 0.00000 -0.00011 0.00004 -0.00007 2.15066 A36 2.06651 0.00000 0.00008 -0.00004 0.00004 2.06655 A37 2.11152 0.00000 -0.00004 0.00002 -0.00002 2.11151 A38 2.07821 0.00000 0.00014 -0.00009 0.00005 2.07827 A39 2.09345 0.00000 -0.00011 0.00007 -0.00004 2.09341 A40 2.09473 0.00000 -0.00001 0.00000 -0.00001 2.09472 A41 2.09146 0.00000 0.00002 0.00000 0.00002 2.09147 A42 2.09700 0.00000 0.00000 0.00000 -0.00001 2.09699 A43 2.08750 0.00000 0.00002 -0.00001 0.00001 2.08751 A44 2.09863 0.00000 -0.00001 0.00002 0.00000 2.09864 A45 2.09705 0.00000 -0.00001 -0.00001 -0.00002 2.09703 A46 2.10189 0.00000 -0.00006 0.00002 -0.00004 2.10185 A47 2.09314 0.00000 -0.00001 -0.00001 -0.00002 2.09313 A48 2.08816 0.00001 0.00007 -0.00001 0.00005 2.08821 A49 2.10422 0.00000 0.00001 0.00000 0.00001 2.10423 A50 2.09666 0.00000 0.00001 -0.00004 -0.00003 2.09663 A51 2.08231 0.00000 -0.00002 0.00004 0.00002 2.08232 D1 3.11872 0.00005 -0.00248 0.00091 -0.00157 3.11715 D2 -0.02183 0.00003 -0.00241 0.00024 -0.00216 -0.02399 D3 -0.02727 0.00005 -0.00177 0.00076 -0.00101 -0.02828 D4 3.11536 0.00003 -0.00169 0.00009 -0.00160 3.11376 D5 3.13543 0.00000 0.00040 -0.00025 0.00015 3.13559 D6 -0.00550 0.00000 0.00050 -0.00041 0.00010 -0.00540 D7 -0.00158 0.00000 -0.00035 -0.00008 -0.00043 -0.00201 D8 3.14067 0.00000 -0.00024 -0.00025 -0.00049 3.14019 D9 2.60967 -0.00005 0.00660 -0.00285 0.00375 2.61342 D10 -0.42733 -0.00002 0.00722 -0.00193 0.00530 -0.42203 D11 -0.53300 -0.00002 0.00652 -0.00216 0.00436 -0.52864 D12 2.71319 0.00001 0.00714 -0.00123 0.00591 2.71910 D13 0.01784 0.00014 0.00662 0.00113 0.00775 0.02559 D14 -3.04226 0.00007 0.00261 0.00039 0.00300 -3.03926 D15 3.05360 0.00011 0.00602 0.00017 0.00619 3.05979 D16 -0.00650 0.00004 0.00201 -0.00057 0.00144 -0.00506 D17 -2.60239 -0.00010 -0.01631 -0.00311 -0.01942 -2.62181 D18 0.58316 -0.00006 -0.01253 -0.00401 -0.01654 0.56662 D19 0.45854 -0.00003 -0.01234 -0.00238 -0.01472 0.44382 D20 -2.63909 0.00001 -0.00856 -0.00329 -0.01184 -2.65093 D21 -3.14143 0.00002 0.00165 -0.00038 0.00124 -3.14019 D22 0.01692 0.00005 0.00341 0.00006 0.00345 0.02037 D23 -0.04078 -0.00002 -0.00190 0.00045 -0.00144 -0.04222 D24 3.11757 0.00001 -0.00013 0.00089 0.00077 3.11834 D25 3.12698 -0.00002 -0.00214 0.00088 -0.00127 3.12571 D26 -0.01856 -0.00004 -0.00560 0.00186 -0.00375 -0.02231 D27 0.03030 0.00002 0.00169 -0.00004 0.00165 0.03194 D28 -3.11524 0.00000 -0.00177 0.00093 -0.00083 -3.11608 D29 0.02595 0.00003 0.00251 -0.00038 0.00213 0.02808 D30 -3.12587 -0.00002 0.00022 -0.00102 -0.00079 -3.12666 D31 -3.13247 0.00000 0.00074 -0.00083 -0.00009 -3.13256 D32 -0.00110 -0.00005 -0.00155 -0.00146 -0.00301 -0.00411 D33 -0.00025 -0.00004 -0.00288 -0.00009 -0.00297 -0.00322 D34 3.13033 0.00002 -0.00029 0.00095 0.00066 3.13099 D35 -3.13158 0.00001 -0.00058 0.00055 -0.00004 -3.13162 D36 -0.00100 0.00007 0.00200 0.00159 0.00359 0.00259 D37 -0.00991 0.00004 0.00273 0.00049 0.00323 -0.00669 D38 3.12367 0.00000 -0.00062 0.00042 -0.00020 3.12347 D39 -3.14049 -0.00002 0.00014 -0.00055 -0.00041 -3.14090 D40 -0.00691 -0.00006 -0.00321 -0.00062 -0.00384 -0.01074 D41 -0.00548 -0.00003 -0.00216 -0.00042 -0.00258 -0.00806 D42 3.14011 -0.00001 0.00134 -0.00141 -0.00007 3.14004 D43 -3.13911 0.00001 0.00117 -0.00035 0.00082 -3.13829 D44 0.00648 0.00003 0.00467 -0.00134 0.00333 0.00981 D45 3.12853 -0.00003 -0.00137 -0.00137 -0.00274 3.12578 D46 -0.01307 -0.00003 -0.00133 -0.00136 -0.00269 -0.01576 D47 -0.01373 -0.00003 -0.00147 -0.00121 -0.00268 -0.01642 D48 3.12785 -0.00003 -0.00143 -0.00120 -0.00263 3.12522 D49 -3.14050 0.00000 0.00008 0.00009 0.00017 -3.14034 D50 0.00085 0.00000 0.00014 0.00004 0.00017 0.00102 D51 0.00109 0.00000 0.00004 0.00008 0.00012 0.00121 D52 -3.14074 0.00000 0.00010 0.00002 0.00012 -3.14062 D53 3.14048 0.00000 -0.00006 -0.00008 -0.00013 3.14034 D54 -0.00303 -0.00001 -0.00024 -0.00025 -0.00048 -0.00351 D55 -0.00112 0.00000 -0.00002 -0.00006 -0.00008 -0.00120 D56 3.13856 -0.00001 -0.00020 -0.00023 -0.00043 3.13813 D57 -0.00040 0.00000 0.00001 -0.00003 -0.00002 -0.00042 D58 -3.14159 0.00000 -0.00005 -0.00002 -0.00007 3.14153 D59 3.14143 0.00000 -0.00005 0.00003 -0.00003 3.14141 D60 0.00024 0.00000 -0.00011 0.00004 -0.00007 0.00018 D61 -0.00029 0.00000 -0.00008 -0.00003 -0.00011 -0.00040 D62 -3.14131 0.00000 0.00004 0.00003 0.00007 -3.14124 D63 3.14090 0.00000 -0.00002 -0.00005 -0.00007 3.14083 D64 -0.00012 0.00000 0.00009 0.00001 0.00011 -0.00001 D65 0.00026 0.00000 0.00010 0.00005 0.00015 0.00041 D66 -3.14044 0.00000 0.00010 0.00006 0.00016 -3.14028 D67 3.14127 0.00000 -0.00001 -0.00001 -0.00003 3.14125 D68 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D69 0.00046 0.00000 -0.00005 0.00000 -0.00005 0.00041 D70 -3.13923 0.00000 0.00013 0.00017 0.00030 -3.13894 D71 3.14116 0.00000 -0.00005 -0.00001 -0.00007 3.14110 D72 0.00147 0.00000 0.00013 0.00015 0.00028 0.00175 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.060277 0.001800 NO RMS Displacement 0.015370 0.001200 NO Predicted change in Energy=-2.650997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086640 -0.424988 -0.058383 2 6 0 0.131314 -0.898232 1.349107 3 6 0 1.452354 -0.757695 2.001392 4 6 0 1.761273 -0.548678 3.306823 5 6 0 0.946268 -0.416369 4.519610 6 6 0 1.475301 0.398970 5.540899 7 6 0 0.786075 0.592605 6.734778 8 6 0 -0.434476 -0.053494 6.947051 9 6 0 -0.953565 -0.886575 5.953972 10 6 0 -0.274440 -1.076281 4.750216 11 1 0 -0.680737 -1.724250 3.984565 12 1 0 -1.894761 -1.405692 6.119705 13 1 0 -0.972284 0.086451 7.881845 14 1 0 1.205740 1.236720 7.503935 15 1 0 2.430403 0.897793 5.382924 16 1 0 2.824885 -0.384299 3.492655 17 1 0 2.292438 -0.731091 1.307921 18 8 0 -0.875473 -1.367091 1.898988 19 6 0 -1.055568 -0.526368 -0.771182 20 6 0 -1.283307 -0.110010 -2.153288 21 6 0 -2.553999 -0.325700 -2.715315 22 6 0 -2.830425 0.048895 -4.029311 23 6 0 -1.838881 0.648282 -4.807932 24 6 0 -0.570573 0.869720 -4.261233 25 6 0 -0.293352 0.496057 -2.949149 26 1 0 0.698105 0.679019 -2.541755 27 1 0 0.205391 1.337388 -4.862718 28 1 0 -2.050595 0.942197 -5.833102 29 1 0 -3.819633 -0.126752 -4.445147 30 1 0 -3.328225 -0.792893 -2.109136 31 1 0 -1.904548 -0.971301 -0.249418 32 1 0 0.993048 0.001601 -0.481686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485593 0.000000 3 C 2.493700 1.479991 0.000000 4 C 3.760892 2.571304 1.357671 0.000000 5 C 4.658010 3.308841 2.591148 1.467171 0.000000 6 C 5.827456 4.589134 3.723777 2.443545 1.409852 7 C 6.904473 5.626434 4.967110 3.742247 2.439397 8 C 7.034606 5.689524 5.339997 4.279928 2.816133 9 C 6.119110 4.730949 4.629033 3.806825 2.426490 10 C 4.865921 3.429851 3.261801 2.550661 1.406695 11 H 4.315366 2.878780 3.068759 2.793692 2.154988 12 H 6.561745 5.207792 5.346361 4.691839 3.407419 13 H 8.026837 6.698074 6.416477 5.367173 3.903626 14 H 7.823191 6.602599 5.858028 4.594781 3.421436 15 H 6.070486 4.978273 3.889985 2.617291 2.162172 16 H 4.484363 3.480553 2.060857 1.092165 2.141230 17 H 2.612667 2.167969 1.089656 2.076299 3.496594 18 O 2.375820 1.239281 2.408449 3.099069 3.330207 19 C 1.350185 2.458170 3.745711 4.956331 5.657908 20 C 2.522814 3.858655 5.016443 6.266954 7.042189 21 C 3.747282 4.904919 6.203613 7.411980 8.037676 22 C 4.949959 6.212594 7.440575 8.675231 9.357560 23 C 5.236197 6.646992 7.692587 8.957850 9.792527 24 C 4.446588 5.924037 6.779467 8.045174 9.003223 25 C 3.057654 4.538655 5.396966 6.667094 7.625716 26 H 2.785652 4.236483 4.824233 6.069879 7.150128 27 H 5.118759 6.602291 7.284249 8.527567 9.573538 28 H 6.307483 7.728650 8.748690 10.014553 10.863035 29 H 5.881463 7.055391 8.351634 9.561254 10.156996 30 H 4.000280 4.892745 6.304888 7.436077 7.896413 31 H 2.073591 2.589470 4.047291 5.124813 5.583792 32 H 1.087538 2.214518 2.636886 3.904584 5.018949 6 7 8 9 10 6 C 0.000000 7 C 1.392075 0.000000 8 C 2.414381 1.397229 0.000000 9 C 2.778964 2.413292 1.396310 0.000000 10 C 2.421391 2.801492 2.428537 1.395074 0.000000 11 H 3.402754 3.883687 3.410043 2.157475 1.082202 12 H 3.866411 3.399762 2.155312 1.087565 2.146963 13 H 3.401230 2.159579 1.087502 2.159588 3.412629 14 H 2.151278 1.087477 2.159880 3.401964 3.888943 15 H 1.089037 2.150457 3.399849 3.867985 3.407853 16 H 2.574916 3.952524 4.760853 4.537295 3.415569 17 H 4.456776 5.785506 6.300396 5.669788 4.307831 18 O 4.680665 5.475949 5.234784 4.084103 2.928364 19 C 6.863229 7.809173 7.757609 6.735567 5.603427 20 C 8.189597 9.152799 9.140015 8.151040 7.043426 21 C 9.215502 10.064971 9.895848 8.833602 7.841806 22 C 10.500035 11.368390 11.235283 10.201159 9.212989 23 C 10.869419 11.837553 11.859362 10.906794 9.837672 24 C 10.024420 11.082849 11.247065 10.372159 9.223926 25 C 8.672859 9.744380 9.912452 9.033999 7.858297 26 H 8.124762 9.277353 9.584193 8.795254 7.563052 27 H 10.522763 11.635884 11.908594 11.103602 9.922929 28 H 11.920358 12.888775 12.920354 11.978439 10.919505 29 H 11.315203 12.112834 11.884731 10.813573 9.900742 30 H 9.111390 9.851999 9.535985 8.406040 7.513762 31 H 6.843157 7.646192 7.402206 6.276432 5.259716 32 H 6.054915 7.243581 7.564852 6.782024 5.490095 11 12 13 14 15 11 H 0.000000 12 H 2.476722 0.000000 13 H 4.307253 2.486481 0.000000 14 H 4.971127 4.302503 2.491932 0.000000 15 H 4.302291 4.955394 4.298972 2.472521 0.000000 16 H 3.785080 5.497244 5.822808 4.619491 2.317864 17 H 4.121961 6.414123 7.385341 6.591190 4.390666 18 O 2.124881 4.342222 6.157657 6.521251 5.310022 19 C 4.918593 6.997269 8.675100 8.757828 7.214794 20 C 6.375116 8.396135 10.041874 10.063349 8.461785 21 C 7.096017 8.925165 10.722476 11.000449 9.587632 22 C 8.484540 10.295330 12.055278 12.276698 10.816058 23 C 9.180317 11.119136 12.731736 12.696379 11.051814 24 C 8.644883 10.709568 12.174942 11.904165 10.100317 25 C 7.290832 9.403471 10.859980 10.585973 8.775174 26 H 7.090118 9.278462 10.573211 10.073957 8.114756 27 H 9.403896 11.512981 12.859846 12.407454 10.493669 28 H 10.265137 12.182219 13.783861 13.731971 12.078103 29 H 9.135903 10.814662 12.653362 13.034339 11.692033 30 H 6.708935 8.375211 10.302592 10.820688 9.599541 31 H 4.471159 6.383927 8.252599 8.640818 7.349054 32 H 5.072230 7.341544 8.591762 8.083372 6.104326 16 17 18 19 20 16 H 0.000000 17 H 2.275264 0.000000 18 O 4.147084 3.284740 0.000000 19 C 5.767010 3.946356 2.805184 0.000000 20 C 6.987786 5.015143 4.262337 1.461313 0.000000 21 C 8.214300 6.311793 5.019336 2.462766 1.406078 22 C 9.420730 7.438961 6.400904 3.754523 2.436860 23 C 9.576883 7.508271 7.069134 4.276533 2.816168 24 C 8.557130 6.463351 6.560838 3.790084 2.431315 25 C 7.210775 5.129800 5.226339 2.523859 1.407381 26 H 6.485981 4.398899 5.136430 2.768259 2.167826 27 H 8.924024 6.834556 7.362277 4.669503 3.413531 28 H 10.606585 8.523851 8.154688 5.363748 3.903447 29 H 10.354934 8.415488 7.103137 4.614950 3.418457 30 H 8.331133 6.578142 4.733999 2.650684 2.156379 31 H 6.059309 4.483045 2.414807 1.091316 2.180019 32 H 4.393169 2.329795 3.321490 2.135272 2.826394 21 22 23 24 25 21 C 0.000000 22 C 1.394029 0.000000 23 C 2.416419 1.395950 0.000000 24 C 2.784397 2.415465 1.398757 0.000000 25 C 2.416710 2.793464 2.422170 1.392134 0.000000 26 H 3.408191 3.880774 3.401882 2.145347 1.087398 27 H 3.871877 3.401611 2.157989 1.087482 2.149029 28 H 3.403171 2.158654 1.087282 2.160207 3.406483 29 H 2.152609 1.087339 2.157701 3.403407 3.880793 30 H 1.088646 2.154875 3.402739 3.873042 3.402568 31 H 2.630444 4.023137 4.838121 4.611237 3.469530 32 H 4.204494 5.216016 5.210991 4.181329 2.826250 26 27 28 29 30 26 H 0.000000 27 H 2.462333 0.000000 28 H 4.296229 2.487428 0.000000 29 H 4.968112 4.303358 2.489692 0.000000 30 H 4.308715 4.960520 4.302418 2.478341 0.000000 31 H 3.840855 5.573546 5.904264 4.688811 2.348880 32 H 2.188555 4.647383 6.227852 6.235976 4.685426 31 32 31 H 0.000000 32 H 3.065379 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107890 0.616796 0.395343 2 6 0 -0.300340 0.278929 0.726582 3 6 0 -1.208005 1.445184 0.806371 4 6 0 -2.536359 1.534787 0.540442 5 6 0 -3.541500 0.552391 0.119515 6 6 0 -4.606941 1.045304 -0.661226 7 6 0 -5.616899 0.200572 -1.113207 8 6 0 -5.600954 -1.152508 -0.765116 9 6 0 -4.566080 -1.645442 0.032214 10 6 0 -3.544145 -0.807538 0.479200 11 1 0 -2.745287 -1.194686 1.098156 12 1 0 -4.556880 -2.693994 0.320749 13 1 0 -6.392743 -1.814822 -1.107274 14 1 0 -6.422199 0.598916 -1.725922 15 1 0 -4.627713 2.100997 -0.927841 16 1 0 -2.933208 2.551178 0.588234 17 1 0 -0.706699 2.387166 1.027077 18 8 0 -0.649651 -0.895150 0.914564 19 6 0 2.039006 -0.358169 0.321408 20 6 0 3.458034 -0.212870 0.004104 21 6 0 4.263030 -1.365699 -0.000800 22 6 0 5.623633 -1.289570 -0.294534 23 6 0 6.206310 -0.055974 -0.590174 24 6 0 5.417082 1.098859 -0.589858 25 6 0 4.058227 1.024072 -0.296672 26 1 0 3.461286 1.932940 -0.304049 27 1 0 5.865338 2.062409 -0.820629 28 1 0 7.267098 0.007569 -0.820118 29 1 0 6.228725 -2.192989 -0.292962 30 1 0 3.809850 -2.328391 0.229418 31 1 0 1.685150 -1.370767 0.522406 32 1 0 1.352568 1.660940 0.214697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4304723 0.1307171 0.1247622 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.5123735608 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002393 -0.000190 -0.000016 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744887613 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10981160D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466102 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174932871D+00 E2= -0.3121154674D+00 alpha-beta T2 = 0.6122323308D+00 E2= -0.1696290059D+01 beta-beta T2 = 0.1174932871D+00 E2= -0.3121154674D+00 ANorm= 0.1359124316D+01 E2 = -0.2320520994D+01 EUMP2 = -0.72906540860661D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.49D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.11D-09 Max=2.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.18D-09 Max=5.93D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.69D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.53D-10 Max=7.05D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.95D-11 Max=2.72D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.56D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.31D-11 Max=3.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056066 -0.000029578 0.000060872 2 6 -0.000059938 0.000016638 -0.000083057 3 6 0.000037198 -0.000046173 0.000095899 4 6 -0.000017534 0.000090183 -0.000025110 5 6 0.000072302 0.000029989 0.000078347 6 6 0.000017476 -0.000079738 0.000001076 7 6 -0.000073983 0.000054124 -0.000049649 8 6 0.000064667 -0.000056010 0.000027209 9 6 -0.000001235 0.000016002 -0.000018678 10 6 -0.000056322 -0.000035786 -0.000029817 11 1 0.000023299 0.000010647 0.000062068 12 1 -0.000012411 -0.000000289 0.000007112 13 1 -0.000026991 0.000038813 -0.000004816 14 1 0.000033283 -0.000035484 0.000034522 15 1 -0.000009372 0.000032450 -0.000019323 16 1 0.000008108 0.000011561 -0.000019037 17 1 0.000014539 0.000005713 -0.000020436 18 8 -0.000038998 -0.000053867 -0.000072836 19 6 -0.000041142 0.000056399 -0.000018556 20 6 0.000025747 -0.000016047 0.000038486 21 6 -0.000017531 -0.000010502 -0.000044350 22 6 0.000016169 -0.000004294 0.000022752 23 6 0.000004820 -0.000004227 0.000009980 24 6 -0.000010610 -0.000011396 0.000020753 25 6 0.000001141 0.000026409 -0.000026409 26 1 0.000001709 0.000011761 0.000004602 27 1 0.000009835 0.000005314 -0.000008467 28 1 -0.000002516 0.000004323 -0.000010974 29 1 -0.000012549 -0.000001142 -0.000006557 30 1 -0.000004476 -0.000004059 0.000008579 31 1 -0.000010522 0.000018764 0.000013205 32 1 0.000009767 -0.000040501 -0.000027391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095899 RMS 0.000035944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249437 RMS 0.000041169 Search for a local minimum. Step number 19 out of a maximum of 166 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 11 12 14 15 16 17 18 19 DE= -5.16D-06 DEPred=-2.65D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 7.4210D-01 1.1173D-01 Trust test= 1.94D+00 RLast= 3.72D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00154 0.00186 0.01105 0.02294 0.02628 Eigenvalues --- 0.02667 0.02742 0.02753 0.02753 0.02770 Eigenvalues --- 0.02774 0.02776 0.02784 0.02799 0.02808 Eigenvalues --- 0.02819 0.02836 0.02845 0.02851 0.02859 Eigenvalues --- 0.02865 0.02871 0.02872 0.02881 0.02884 Eigenvalues --- 0.02888 0.02965 0.03251 0.04648 0.15631 Eigenvalues --- 0.15819 0.15978 0.15992 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16050 0.16140 0.21665 0.21963 Eigenvalues --- 0.22000 0.22004 0.22007 0.22044 0.22261 Eigenvalues --- 0.23079 0.23500 0.24187 0.24802 0.24981 Eigenvalues --- 0.25473 0.33064 0.33069 0.33159 0.33178 Eigenvalues --- 0.33214 0.33222 0.33231 0.33249 0.33262 Eigenvalues --- 0.33327 0.33547 0.33593 0.34186 0.35643 Eigenvalues --- 0.39273 0.49899 0.50194 0.50247 0.50597 Eigenvalues --- 0.50986 0.53091 0.53483 0.54712 0.55388 Eigenvalues --- 0.55480 0.55700 0.56365 0.56602 0.57070 Eigenvalues --- 0.57109 0.57215 0.58534 1.00586 1.13270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.60784767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30089 -0.21741 0.02773 -0.34875 0.23754 Iteration 1 RMS(Cart)= 0.01165196 RMS(Int)= 0.00003363 Iteration 2 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80736 -0.00003 0.00034 -0.00011 0.00023 2.80759 R2 2.55148 0.00003 -0.00005 0.00004 -0.00001 2.55147 R3 2.05515 0.00000 -0.00001 0.00000 -0.00001 2.05514 R4 2.79678 0.00012 -0.00013 0.00030 0.00017 2.79694 R5 2.34190 0.00002 -0.00008 0.00002 -0.00006 2.34184 R6 2.56563 0.00006 0.00020 -0.00001 0.00019 2.56581 R7 2.05915 0.00002 0.00002 0.00005 0.00007 2.05922 R8 2.77255 0.00005 -0.00029 0.00005 -0.00024 2.77232 R9 2.06389 0.00001 0.00001 0.00002 0.00002 2.06392 R10 2.66423 -0.00004 0.00013 -0.00009 0.00004 2.66428 R11 2.65827 0.00005 0.00010 0.00010 0.00021 2.65848 R12 2.63064 0.00000 -0.00008 0.00001 -0.00006 2.63058 R13 2.05798 0.00001 0.00002 0.00000 0.00002 2.05800 R14 2.64038 -0.00003 -0.00004 -0.00005 -0.00009 2.64029 R15 2.05503 0.00002 0.00002 0.00001 0.00003 2.05506 R16 2.63864 0.00000 -0.00003 0.00004 0.00001 2.63865 R17 2.05508 0.00001 0.00003 0.00001 0.00004 2.05512 R18 2.63631 0.00001 -0.00008 0.00001 -0.00007 2.63623 R19 2.05520 0.00001 0.00003 0.00000 0.00003 2.05523 R20 2.04507 -0.00006 -0.00002 -0.00002 -0.00004 2.04502 R21 2.76148 -0.00001 0.00008 -0.00002 0.00006 2.76154 R22 2.06229 0.00001 -0.00002 0.00002 0.00000 2.06229 R23 2.65710 0.00003 -0.00009 0.00006 -0.00003 2.65707 R24 2.65957 0.00002 -0.00007 0.00004 -0.00003 2.65954 R25 2.63433 -0.00002 -0.00001 -0.00003 -0.00004 2.63430 R26 2.05724 0.00001 0.00001 0.00001 0.00002 2.05726 R27 2.63796 0.00000 -0.00004 0.00001 -0.00003 2.63793 R28 2.05477 0.00001 0.00002 0.00001 0.00003 2.05480 R29 2.64327 0.00000 -0.00003 0.00000 -0.00003 2.64324 R30 2.05467 0.00001 0.00002 0.00001 0.00003 2.05469 R31 2.63075 -0.00001 -0.00002 -0.00002 -0.00004 2.63071 R32 2.05504 0.00001 0.00002 0.00001 0.00003 2.05507 R33 2.05488 0.00001 0.00000 0.00001 0.00001 2.05490 A1 2.09635 0.00001 -0.00012 0.00010 -0.00002 2.09633 A2 2.05857 0.00001 -0.00005 0.00002 -0.00003 2.05854 A3 2.12826 -0.00002 0.00017 -0.00012 0.00005 2.12831 A4 1.99781 -0.00011 -0.00050 -0.00026 -0.00076 1.99706 A5 2.11352 -0.00003 -0.00030 0.00006 -0.00025 2.11328 A6 2.17185 0.00014 0.00080 0.00020 0.00100 2.17285 A7 2.26724 0.00025 0.00105 0.00089 0.00195 2.26919 A8 1.99324 -0.00013 -0.00058 -0.00062 -0.00120 1.99204 A9 2.01833 -0.00012 -0.00049 -0.00029 -0.00079 2.01755 A10 2.32170 0.00022 0.00152 0.00046 0.00199 2.32368 A11 1.99145 -0.00013 -0.00077 -0.00030 -0.00107 1.99038 A12 1.96790 -0.00009 -0.00069 -0.00015 -0.00084 1.96706 A13 2.02919 -0.00006 -0.00017 -0.00020 -0.00037 2.02881 A14 2.18371 0.00007 0.00039 0.00020 0.00059 2.18430 A15 2.06937 -0.00001 -0.00023 0.00004 -0.00019 2.06918 A16 2.11288 0.00001 0.00016 0.00000 0.00016 2.11303 A17 2.08163 -0.00001 -0.00002 -0.00001 -0.00004 2.08159 A18 2.08853 0.00000 -0.00015 0.00001 -0.00014 2.08839 A19 2.09263 0.00001 -0.00004 0.00003 0.00000 2.09263 A20 2.09198 0.00000 0.00004 -0.00003 0.00000 2.09199 A21 2.09849 0.00000 -0.00001 -0.00001 -0.00002 2.09848 A22 2.08586 0.00000 -0.00004 -0.00003 -0.00006 2.08579 A23 2.09796 0.00000 0.00002 0.00000 0.00002 2.09798 A24 2.09934 0.00000 0.00002 0.00003 0.00005 2.09939 A25 2.11045 0.00000 0.00008 0.00003 0.00011 2.11057 A26 2.09223 -0.00001 -0.00007 -0.00005 -0.00012 2.09212 A27 2.08044 0.00001 -0.00002 0.00001 -0.00001 2.08043 A28 2.09451 -0.00001 0.00006 -0.00007 -0.00001 2.09450 A29 2.08369 0.00002 -0.00015 0.00005 -0.00010 2.08360 A30 2.10496 -0.00001 0.00009 0.00002 0.00010 2.10507 A31 2.22655 0.00000 -0.00001 -0.00005 -0.00005 2.22650 A32 2.02230 0.00000 0.00008 0.00002 0.00010 2.02240 A33 2.03433 0.00000 -0.00007 0.00003 -0.00005 2.03429 A34 2.06597 -0.00001 0.00000 -0.00001 -0.00001 2.06596 A35 2.15066 0.00001 -0.00003 0.00002 -0.00001 2.15065 A36 2.06655 -0.00001 0.00003 -0.00001 0.00002 2.06658 A37 2.11151 0.00000 -0.00002 0.00001 -0.00001 2.11149 A38 2.07827 0.00000 0.00006 -0.00004 0.00002 2.07828 A39 2.09341 0.00000 -0.00004 0.00003 0.00000 2.09341 A40 2.09472 0.00000 -0.00001 0.00000 -0.00001 2.09471 A41 2.09147 0.00000 0.00001 0.00001 0.00003 2.09150 A42 2.09699 0.00000 -0.00001 -0.00001 -0.00002 2.09697 A43 2.08751 0.00000 0.00001 0.00000 0.00001 2.08753 A44 2.09864 0.00000 0.00000 0.00000 0.00000 2.09863 A45 2.09703 0.00000 -0.00001 0.00000 -0.00001 2.09702 A46 2.10185 0.00000 -0.00003 0.00002 0.00000 2.10185 A47 2.09313 0.00000 -0.00001 -0.00001 -0.00003 2.09310 A48 2.08821 0.00000 0.00004 -0.00001 0.00003 2.08824 A49 2.10423 0.00000 0.00000 -0.00002 -0.00001 2.10421 A50 2.09663 0.00000 0.00001 0.00000 0.00001 2.09664 A51 2.08232 0.00000 -0.00001 0.00002 0.00001 2.08233 D1 3.11715 0.00005 -0.00319 0.00125 -0.00193 3.11522 D2 -0.02399 0.00004 -0.00265 0.00164 -0.00101 -0.02500 D3 -0.02828 0.00004 -0.00287 0.00107 -0.00180 -0.03008 D4 3.11376 0.00004 -0.00234 0.00146 -0.00088 3.11288 D5 3.13559 0.00000 0.00004 -0.00018 -0.00014 3.13545 D6 -0.00540 -0.00001 0.00006 -0.00035 -0.00029 -0.00569 D7 -0.00201 0.00000 -0.00029 0.00002 -0.00027 -0.00228 D8 3.14019 0.00000 -0.00027 -0.00016 -0.00042 3.13976 D9 2.61342 -0.00004 -0.00406 0.00012 -0.00393 2.60949 D10 -0.42203 0.00000 -0.00378 0.00036 -0.00342 -0.42545 D11 -0.52864 -0.00004 -0.00461 -0.00028 -0.00489 -0.53353 D12 2.71910 0.00000 -0.00434 -0.00004 -0.00438 2.71472 D13 0.02559 0.00004 0.00124 -0.00032 0.00092 0.02651 D14 -3.03926 0.00003 0.00025 -0.00060 -0.00034 -3.03960 D15 3.05979 0.00000 0.00096 -0.00057 0.00039 3.06017 D16 -0.00506 -0.00001 -0.00003 -0.00085 -0.00088 -0.00593 D17 -2.62181 0.00000 -0.01014 -0.00285 -0.01299 -2.63480 D18 0.56662 0.00000 -0.00973 -0.00385 -0.01358 0.55304 D19 0.44382 0.00000 -0.00917 -0.00258 -0.01175 0.43207 D20 -2.65093 0.00001 -0.00876 -0.00358 -0.01234 -2.66327 D21 -3.14019 0.00000 0.00006 -0.00057 -0.00051 -3.14070 D22 0.02037 0.00001 0.00067 -0.00029 0.00038 0.02076 D23 -0.04222 -0.00001 -0.00030 0.00036 0.00007 -0.04216 D24 3.11834 0.00001 0.00031 0.00065 0.00096 3.11930 D25 3.12571 0.00000 0.00008 0.00090 0.00098 3.12669 D26 -0.02231 0.00001 -0.00088 0.00133 0.00044 -0.02187 D27 0.03194 0.00001 0.00049 -0.00011 0.00038 0.03233 D28 -3.11608 0.00001 -0.00047 0.00031 -0.00016 -3.11623 D29 0.02808 0.00001 0.00056 -0.00032 0.00024 0.02832 D30 -3.12666 -0.00002 -0.00022 -0.00083 -0.00105 -3.12771 D31 -3.13256 -0.00001 -0.00005 -0.00060 -0.00065 -3.13322 D32 -0.00411 -0.00003 -0.00083 -0.00112 -0.00194 -0.00606 D33 -0.00322 -0.00001 -0.00100 0.00001 -0.00099 -0.00421 D34 3.13099 0.00002 0.00005 0.00061 0.00066 3.13165 D35 -3.13162 0.00002 -0.00022 0.00053 0.00031 -3.13131 D36 0.00259 0.00004 0.00083 0.00113 0.00196 0.00455 D37 -0.00669 0.00001 0.00121 0.00025 0.00146 -0.00523 D38 3.12347 0.00000 -0.00015 0.00041 0.00025 3.12372 D39 -3.14090 -0.00001 0.00016 -0.00036 -0.00019 -3.14109 D40 -0.01074 -0.00002 -0.00120 -0.00020 -0.00140 -0.01214 D41 -0.00806 -0.00001 -0.00096 -0.00019 -0.00116 -0.00922 D42 3.14004 -0.00002 0.00001 -0.00062 -0.00061 3.13943 D43 -3.13829 -0.00001 0.00039 -0.00035 0.00004 -3.13825 D44 0.00981 -0.00001 0.00136 -0.00078 0.00059 0.01039 D45 3.12578 -0.00003 -0.00146 -0.00157 -0.00303 3.12275 D46 -0.01576 -0.00003 -0.00144 -0.00157 -0.00301 -0.01877 D47 -0.01642 -0.00003 -0.00148 -0.00139 -0.00288 -0.01929 D48 3.12522 -0.00003 -0.00146 -0.00139 -0.00285 3.12237 D49 -3.14034 0.00000 0.00008 0.00010 0.00019 -3.14015 D50 0.00102 0.00000 0.00009 0.00005 0.00014 0.00116 D51 0.00121 0.00000 0.00006 0.00010 0.00017 0.00138 D52 -3.14062 0.00000 0.00007 0.00005 0.00011 -3.14050 D53 3.14034 0.00000 -0.00007 -0.00010 -0.00016 3.14018 D54 -0.00351 -0.00001 -0.00024 -0.00029 -0.00053 -0.00404 D55 -0.00120 0.00000 -0.00005 -0.00010 -0.00014 -0.00134 D56 3.13813 -0.00001 -0.00022 -0.00028 -0.00051 3.13762 D57 -0.00042 0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D58 3.14153 0.00000 -0.00003 -0.00002 -0.00005 3.14148 D59 3.14141 0.00000 -0.00002 0.00002 0.00000 3.14141 D60 0.00018 0.00000 -0.00003 0.00004 0.00000 0.00018 D61 -0.00040 0.00000 -0.00005 -0.00004 -0.00009 -0.00049 D62 -3.14124 0.00000 0.00003 0.00004 0.00007 -3.14117 D63 3.14083 0.00000 -0.00004 -0.00006 -0.00009 3.14074 D64 -0.00001 0.00000 0.00005 0.00002 0.00006 0.00006 D65 0.00041 0.00000 0.00007 0.00005 0.00011 0.00052 D66 -3.14028 0.00000 0.00009 0.00009 0.00018 -3.14010 D67 3.14125 0.00000 -0.00001 -0.00003 -0.00004 3.14120 D68 0.00056 0.00000 0.00001 0.00001 0.00002 0.00058 D69 0.00041 0.00000 -0.00002 0.00002 0.00000 0.00041 D70 -3.13894 0.00000 0.00016 0.00021 0.00037 -3.13857 D71 3.14110 0.00000 -0.00004 -0.00002 -0.00006 3.14104 D72 0.00175 0.00000 0.00014 0.00017 0.00030 0.00205 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.038446 0.001800 NO RMS Displacement 0.011659 0.001200 NO Predicted change in Energy=-1.260397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083123 -0.425383 -0.058970 2 6 0 0.127181 -0.901698 1.347631 3 6 0 1.447210 -0.757744 2.001415 4 6 0 1.756684 -0.546265 3.306421 5 6 0 0.944818 -0.414023 4.521168 6 6 0 1.482865 0.390917 5.546021 7 6 0 0.797494 0.584434 6.742096 8 6 0 -0.428381 -0.051807 6.953152 9 6 0 -0.957132 -0.874029 5.956124 10 6 0 -0.281625 -1.063937 4.750409 11 1 0 -0.695152 -1.703905 3.981938 12 1 0 -1.902784 -1.385372 6.120758 13 1 0 -0.963612 0.088511 7.889390 14 1 0 1.224815 1.219766 7.514359 15 1 0 2.441831 0.882554 5.388844 16 1 0 2.820432 -0.380389 3.490201 17 1 0 2.287283 -0.730187 1.307910 18 8 0 -0.878767 -1.376020 1.894280 19 6 0 -1.056989 -0.531042 -0.774492 20 6 0 -1.283864 -0.112490 -2.156111 21 6 0 -2.551021 -0.336840 -2.722674 22 6 0 -2.826371 0.039143 -4.036478 23 6 0 -1.837298 0.648676 -4.810318 24 6 0 -0.572578 0.878948 -4.259017 25 6 0 -0.296419 0.503887 -2.947130 26 1 0 0.692124 0.694122 -2.535982 27 1 0 0.201380 1.354701 -4.856760 28 1 0 -2.048208 0.943771 -5.835329 29 1 0 -3.812831 -0.143332 -4.455927 30 1 0 -3.323335 -0.811963 -2.120210 31 1 0 -1.904755 -0.981836 -0.255792 32 1 0 0.988271 0.006770 -0.479297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485714 0.000000 3 C 2.493268 1.480079 0.000000 4 C 3.760489 2.572639 1.357769 0.000000 5 C 4.660506 3.313260 2.592237 1.467046 0.000000 6 C 5.834514 4.597305 3.726247 2.443173 1.409875 7 C 6.912638 5.635438 4.969671 3.741976 2.439496 8 C 7.040672 5.696739 5.341899 4.279912 2.816278 9 C 6.120847 4.734417 4.629697 3.806987 2.426544 10 C 4.865277 3.431085 3.261838 2.551037 1.406805 11 H 4.309207 2.873907 3.067149 2.794272 2.155010 12 H 6.561589 5.209361 5.346528 4.692153 3.407498 13 H 8.033441 6.705591 6.418446 5.367173 3.903788 14 H 7.833601 6.613165 5.861105 4.594398 3.421529 15 H 6.078888 4.987240 3.892881 2.616760 2.162180 16 H 4.482355 3.480801 2.060248 1.092177 2.140550 17 H 2.611435 2.167265 1.089693 2.075911 3.496741 18 O 2.375738 1.239249 2.409131 3.102940 3.339377 19 C 1.350182 2.458262 3.745406 4.956898 5.662591 20 C 2.522807 3.858770 5.015989 6.266766 7.045850 21 C 3.747248 4.905019 6.203227 7.412838 8.043637 22 C 4.949900 6.212671 7.440073 8.675555 9.362720 23 C 5.236118 6.647043 7.691926 8.956899 9.795210 24 C 4.446528 5.924092 6.778740 8.043168 9.003661 25 C 3.057624 4.538731 5.396301 6.665205 7.626186 26 H 2.785634 4.236537 4.823489 6.066755 7.148091 27 H 5.118737 6.602371 7.283480 8.524680 9.572179 28 H 6.307414 7.728712 8.748009 10.013441 10.865489 29 H 5.881431 7.055501 8.351215 9.562212 10.163500 30 H 4.000263 4.892855 6.304667 7.438112 7.904643 31 H 2.073653 2.589624 4.047329 5.126911 5.591227 32 H 1.087531 2.214601 2.636103 3.902302 5.018326 6 7 8 9 10 6 C 0.000000 7 C 1.392042 0.000000 8 C 2.414309 1.397181 0.000000 9 C 2.778824 2.413209 1.396314 0.000000 10 C 2.421368 2.801507 2.428585 1.395035 0.000000 11 H 3.402704 3.883679 3.410090 2.157484 1.082179 12 H 3.866284 3.399662 2.155259 1.087582 2.146936 13 H 3.401188 2.159563 1.087521 2.159640 3.412689 14 H 2.151264 1.087493 2.159840 3.401907 3.888969 15 H 1.089048 2.150351 3.399736 3.867860 3.407879 16 H 2.571068 3.949428 4.759704 4.538110 3.417326 17 H 4.457078 5.786024 6.301094 5.670345 4.308303 18 O 4.694101 5.491316 5.248674 4.093496 2.934526 19 C 6.873845 7.821924 7.767967 6.740089 5.604436 20 C 8.199454 9.164925 9.149548 8.154450 7.043420 21 C 9.228931 10.081824 9.910018 8.840282 7.843838 22 C 10.512732 11.384524 11.248582 10.206862 9.214223 23 C 10.878588 11.849242 11.868233 10.909152 9.836700 24 C 10.030044 11.090010 11.251659 10.371592 9.221129 25 C 8.678262 9.751115 9.916744 9.033445 7.855597 26 H 8.126252 9.279324 9.584133 8.791757 7.558468 27 H 10.525632 11.639679 11.910033 11.100804 9.918710 28 H 11.929344 12.900340 12.929048 11.980534 10.918313 29 H 11.329994 12.131795 11.900839 10.821263 9.903209 30 H 9.127845 9.872771 9.554292 8.416052 7.518038 31 H 6.857219 7.663275 7.417109 6.284704 5.263396 32 H 6.057775 7.246972 7.566481 6.780489 5.487155 11 12 13 14 15 11 H 0.000000 12 H 2.476771 0.000000 13 H 4.307321 2.486450 0.000000 14 H 4.971130 4.302412 2.491907 0.000000 15 H 4.302304 4.955287 4.298869 2.472378 0.000000 16 H 3.788513 5.498963 5.821659 4.615229 2.311538 17 H 4.122313 6.414783 7.386099 6.591750 4.390767 18 O 2.121211 4.348771 6.171984 6.538230 5.323486 19 C 4.912246 6.999266 8.686508 8.773655 7.226805 20 C 6.368268 8.397015 10.052615 10.079007 8.473327 21 C 7.089777 8.928937 10.738561 11.021652 9.602719 22 C 8.477930 10.298141 12.070569 12.297472 10.830604 23 C 9.172944 11.118906 12.742045 12.712213 11.062936 24 C 8.637100 10.706836 12.180373 11.914662 10.107814 25 C 7.283222 9.400868 10.864983 10.595726 8.782361 26 H 7.082255 9.273456 10.573391 10.078165 8.117872 27 H 9.395819 11.508319 12.861756 12.414113 10.498331 28 H 10.257664 12.181711 13.794047 13.747837 12.089097 29 H 9.129779 10.819298 12.671963 13.058471 11.708661 30 H 6.703664 8.382143 10.323334 10.846128 9.617401 31 H 4.465745 6.389307 8.268941 8.661207 7.364148 32 H 5.065860 7.338732 8.593686 8.088624 6.108593 16 17 18 19 20 16 H 0.000000 17 H 2.273544 0.000000 18 O 4.149979 3.284023 0.000000 19 C 5.765822 3.944644 2.805013 0.000000 20 C 6.985547 5.013391 4.262193 1.461345 0.000000 21 C 8.213052 6.309479 5.019223 2.462774 1.406063 22 C 9.418774 7.436654 6.400761 3.754514 2.436821 23 C 9.573508 7.506408 7.068934 4.276507 2.816110 24 C 8.552709 6.462105 6.560618 3.790071 2.431273 25 C 7.206660 5.128726 5.226130 2.523867 1.407366 26 H 6.480675 4.398715 5.136186 2.768261 2.167822 27 H 8.918617 6.833807 7.362072 4.669521 3.413517 28 H 10.602952 8.522001 8.154501 5.363736 3.903403 29 H 10.353614 8.412943 7.103054 4.614970 3.418446 30 H 8.331197 6.575540 4.733941 2.650697 2.156384 31 H 6.059835 4.481259 2.414714 1.091317 2.180019 32 H 4.389034 2.329087 3.321417 2.135292 2.826399 21 22 23 24 25 21 C 0.000000 22 C 1.394009 0.000000 23 C 2.416382 1.395932 0.000000 24 C 2.784372 2.415446 1.398741 0.000000 25 C 2.416698 2.793443 2.422136 1.392114 0.000000 26 H 3.408185 3.880759 3.401859 2.145339 1.087405 27 H 3.871866 3.401593 2.157970 1.087496 2.149040 28 H 3.403147 2.158647 1.087295 2.160196 3.406458 29 H 2.152621 1.087353 2.157684 3.403391 3.880787 30 H 1.088657 2.154864 3.402713 3.873027 3.402569 31 H 2.630434 4.023103 4.838061 4.611185 3.469499 32 H 4.204450 5.215945 5.210915 4.181295 2.826263 26 27 28 29 30 26 H 0.000000 27 H 2.462358 0.000000 28 H 4.296212 2.487390 0.000000 29 H 4.968112 4.303331 2.489666 0.000000 30 H 4.308719 4.960519 4.302402 2.478356 0.000000 31 H 3.840818 5.573519 5.904217 4.688814 2.348888 32 H 2.188632 4.647397 6.227782 6.235920 4.685388 31 32 31 H 0.000000 32 H 3.065436 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108928 0.612403 0.396821 2 6 0 -0.298266 0.271671 0.730063 3 6 0 -1.207249 1.436901 0.811442 4 6 0 -2.535292 1.528501 0.544140 5 6 0 -3.542931 0.550261 0.119956 6 6 0 -4.614690 1.051722 -0.646605 7 6 0 -5.627574 0.211899 -1.101076 8 6 0 -5.608360 -1.145194 -0.769345 9 6 0 -4.566625 -1.647189 0.013266 10 6 0 -3.542063 -0.814067 0.463048 11 1 0 -2.738197 -1.208137 1.071011 12 1 0 -4.554657 -2.699186 0.288937 13 1 0 -6.402050 -1.803972 -1.113977 14 1 0 -6.438292 0.617309 -1.701924 15 1 0 -4.637775 2.110391 -0.900990 16 1 0 -2.930311 2.545461 0.595168 17 1 0 -0.706000 2.378274 1.035042 18 8 0 -0.644542 -0.903122 0.918991 19 6 0 2.042239 -0.360487 0.323295 20 6 0 3.460577 -0.212268 0.004111 21 6 0 4.269071 -1.362637 0.003650 22 6 0 5.629210 -1.283630 -0.291380 23 6 0 6.207876 -0.049577 -0.592849 24 6 0 5.415102 1.102798 -0.597159 25 6 0 4.056713 1.025146 -0.302661 26 1 0 3.456885 1.932079 -0.314031 27 1 0 5.860242 2.066666 -0.832653 28 1 0 7.268303 0.016203 -0.823887 29 1 0 6.237105 -2.185170 -0.286276 30 1 0 3.819009 -2.325705 0.238422 31 1 0 1.691122 -1.373625 0.526375 32 1 0 1.350947 1.656878 0.214552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4331485 0.1305523 0.1246157 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.2837056638 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002244 -0.000126 -0.000113 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744907657 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10977459D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58465988 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174936574D+00 E2= -0.3121128656D+00 alpha-beta T2 = 0.6122282421D+00 E2= -0.1696276259D+01 beta-beta T2 = 0.1174936574D+00 E2= -0.3121128656D+00 ANorm= 0.1359123084D+01 E2 = -0.2320501990D+01 EUMP2 = -0.72906540964660D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.59D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.08D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.16D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.60D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.51D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.88D-11 Max=2.72D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.56D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.31D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028926 -0.000075598 0.000100077 2 6 0.000007596 0.000045195 -0.000183617 3 6 -0.000005985 0.000043443 0.000103722 4 6 0.000033264 0.000018377 -0.000023552 5 6 0.000045387 -0.000002611 0.000038386 6 6 0.000018653 -0.000021979 -0.000020883 7 6 -0.000036684 0.000025135 0.000009488 8 6 0.000025057 0.000003652 0.000023304 9 6 -0.000008449 -0.000033230 -0.000014070 10 6 -0.000049557 0.000053619 -0.000038291 11 1 0.000010473 -0.000053001 -0.000013848 12 1 -0.000011243 0.000009163 -0.000006587 13 1 -0.000006681 0.000010075 -0.000003833 14 1 0.000015715 -0.000015747 0.000011466 15 1 -0.000007405 0.000010696 -0.000008589 16 1 0.000002536 -0.000011235 -0.000008691 17 1 0.000004724 0.000011175 -0.000005514 18 8 -0.000035610 -0.000057031 0.000075000 19 6 -0.000046375 0.000075641 -0.000043312 20 6 0.000030143 -0.000029077 0.000068746 21 6 -0.000030718 -0.000020901 -0.000030976 22 6 -0.000007145 -0.000007936 0.000008330 23 6 0.000001133 0.000004902 -0.000015251 24 6 0.000004503 -0.000000717 -0.000000423 25 6 0.000017343 0.000031233 -0.000012550 26 1 -0.000003256 0.000010444 0.000003854 27 1 0.000004580 0.000001366 -0.000000354 28 1 -0.000000989 0.000001259 -0.000002428 29 1 -0.000004130 -0.000000577 -0.000000310 30 1 0.000001562 -0.000001046 0.000005237 31 1 -0.000006024 0.000019455 0.000015385 32 1 0.000008655 -0.000044146 -0.000029918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183617 RMS 0.000035717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150454 RMS 0.000026973 Search for a local minimum. Step number 20 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 DE= -1.04D-06 DEPred=-1.26D-06 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 7.4210D-01 8.4548D-02 Trust test= 8.25D-01 RLast= 2.82D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00132 0.00285 0.00822 0.02251 0.02470 Eigenvalues --- 0.02665 0.02738 0.02753 0.02753 0.02772 Eigenvalues --- 0.02775 0.02780 0.02788 0.02799 0.02808 Eigenvalues --- 0.02823 0.02836 0.02840 0.02852 0.02859 Eigenvalues --- 0.02865 0.02871 0.02872 0.02877 0.02881 Eigenvalues --- 0.02900 0.03024 0.03234 0.04660 0.15641 Eigenvalues --- 0.15849 0.15936 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16006 0.16053 0.16133 0.21623 0.21947 Eigenvalues --- 0.21999 0.22002 0.22004 0.22019 0.22264 Eigenvalues --- 0.23072 0.23468 0.24084 0.24979 0.25103 Eigenvalues --- 0.25448 0.33065 0.33069 0.33159 0.33178 Eigenvalues --- 0.33214 0.33222 0.33231 0.33249 0.33262 Eigenvalues --- 0.33328 0.33547 0.33593 0.34209 0.35522 Eigenvalues --- 0.39386 0.49950 0.50192 0.50271 0.50446 Eigenvalues --- 0.50966 0.53125 0.53512 0.54672 0.55411 Eigenvalues --- 0.55459 0.55585 0.56360 0.56597 0.57073 Eigenvalues --- 0.57078 0.57149 0.58829 1.01654 1.24545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.31001891D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11661 0.28559 -0.76921 0.53419 -0.16718 Iteration 1 RMS(Cart)= 0.00560227 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80759 -0.00007 -0.00004 -0.00010 -0.00014 2.80745 R2 2.55147 0.00003 0.00006 0.00000 0.00005 2.55153 R3 2.05514 0.00000 -0.00004 0.00004 0.00000 2.05514 R4 2.79694 0.00005 0.00029 0.00000 0.00029 2.79724 R5 2.34184 0.00008 -0.00004 0.00004 0.00000 2.34184 R6 2.56581 -0.00005 -0.00011 0.00002 -0.00009 2.56572 R7 2.05922 0.00001 -0.00008 0.00011 0.00003 2.05926 R8 2.77232 -0.00002 0.00015 -0.00006 0.00009 2.77240 R9 2.06392 0.00000 0.00005 -0.00004 0.00001 2.06392 R10 2.66428 -0.00002 -0.00020 0.00003 -0.00017 2.66410 R11 2.65848 0.00002 -0.00005 0.00004 -0.00001 2.65846 R12 2.63058 0.00003 0.00004 0.00003 0.00006 2.63064 R13 2.05800 0.00000 0.00003 -0.00002 0.00001 2.05801 R14 2.64029 0.00001 0.00000 -0.00003 -0.00003 2.64026 R15 2.05506 0.00001 0.00001 0.00002 0.00003 2.05509 R16 2.63865 0.00004 0.00003 0.00003 0.00006 2.63871 R17 2.05512 0.00000 0.00001 0.00001 0.00002 2.05513 R18 2.63623 0.00000 -0.00001 0.00000 -0.00001 2.63622 R19 2.05523 0.00000 0.00003 -0.00001 0.00001 2.05525 R20 2.04502 0.00004 0.00004 -0.00005 -0.00001 2.04501 R21 2.76154 -0.00003 -0.00003 -0.00004 -0.00007 2.76147 R22 2.06229 0.00000 -0.00001 0.00003 0.00002 2.06231 R23 2.65707 0.00004 0.00005 0.00002 0.00007 2.65714 R24 2.65954 0.00003 0.00003 0.00002 0.00005 2.65959 R25 2.63430 0.00000 -0.00002 0.00000 -0.00002 2.63427 R26 2.05726 0.00000 0.00001 0.00000 0.00001 2.05728 R27 2.63793 0.00002 0.00001 0.00001 0.00002 2.63794 R28 2.05480 0.00000 0.00002 0.00000 0.00002 2.05482 R29 2.64324 0.00001 0.00000 0.00000 0.00001 2.64324 R30 2.05469 0.00000 0.00001 0.00001 0.00002 2.05471 R31 2.63071 0.00001 -0.00001 0.00000 -0.00001 2.63070 R32 2.05507 0.00000 0.00002 0.00000 0.00002 2.05509 R33 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 A1 2.09633 0.00002 0.00005 -0.00004 0.00001 2.09635 A2 2.05854 0.00001 0.00007 0.00007 0.00014 2.05867 A3 2.12831 -0.00003 -0.00012 -0.00003 -0.00015 2.12816 A4 1.99706 0.00005 -0.00008 -0.00001 -0.00009 1.99697 A5 2.11328 0.00004 0.00015 -0.00003 0.00013 2.11340 A6 2.17285 -0.00008 -0.00007 0.00003 -0.00004 2.17282 A7 2.26919 -0.00007 -0.00046 0.00020 -0.00027 2.26892 A8 1.99204 0.00003 0.00012 -0.00005 0.00007 1.99212 A9 2.01755 0.00003 0.00026 -0.00017 0.00009 2.01763 A10 2.32368 -0.00015 -0.00092 0.00023 -0.00069 2.32299 A11 1.99038 0.00007 0.00045 -0.00017 0.00028 1.99066 A12 1.96706 0.00009 0.00053 -0.00007 0.00046 1.96752 A13 2.02881 0.00007 0.00061 -0.00011 0.00050 2.02931 A14 2.18430 -0.00009 -0.00084 0.00017 -0.00067 2.18363 A15 2.06918 0.00003 0.00021 -0.00007 0.00015 2.06933 A16 2.11303 -0.00002 -0.00019 0.00008 -0.00011 2.11292 A17 2.08159 0.00000 0.00002 -0.00002 0.00000 2.08159 A18 2.08839 0.00001 0.00016 -0.00006 0.00010 2.08849 A19 2.09263 0.00000 0.00005 -0.00004 0.00001 2.09264 A20 2.09199 0.00000 -0.00005 0.00004 -0.00001 2.09198 A21 2.09848 0.00000 -0.00001 0.00000 -0.00001 2.09846 A22 2.08579 0.00001 0.00007 -0.00001 0.00006 2.08586 A23 2.09798 0.00000 -0.00002 -0.00002 -0.00003 2.09795 A24 2.09939 0.00000 -0.00005 0.00003 -0.00002 2.09937 A25 2.11057 -0.00001 -0.00015 0.00005 -0.00010 2.11047 A26 2.09212 0.00001 0.00001 -0.00002 0.00000 2.09212 A27 2.08043 0.00000 0.00013 -0.00003 0.00010 2.08053 A28 2.09450 -0.00001 -0.00001 -0.00001 -0.00002 2.09447 A29 2.08360 0.00000 0.00017 -0.00002 0.00015 2.08374 A30 2.10507 0.00001 -0.00016 0.00004 -0.00012 2.10495 A31 2.22650 0.00000 0.00000 -0.00002 -0.00001 2.22648 A32 2.02240 -0.00001 -0.00004 0.00000 -0.00004 2.02236 A33 2.03429 0.00001 0.00004 0.00001 0.00005 2.03434 A34 2.06596 0.00000 0.00000 -0.00001 -0.00002 2.06594 A35 2.15065 0.00001 0.00003 0.00003 0.00006 2.15071 A36 2.06658 -0.00001 -0.00003 -0.00001 -0.00004 2.06654 A37 2.11149 0.00000 0.00001 0.00001 0.00002 2.11151 A38 2.07828 -0.00001 -0.00005 0.00000 -0.00005 2.07823 A39 2.09341 0.00000 0.00004 -0.00001 0.00003 2.09344 A40 2.09471 0.00000 0.00000 0.00000 0.00000 2.09472 A41 2.09150 0.00000 0.00000 0.00000 0.00000 2.09150 A42 2.09697 0.00000 -0.00001 0.00000 0.00000 2.09697 A43 2.08753 0.00000 0.00000 0.00000 -0.00001 2.08752 A44 2.09863 0.00000 0.00001 0.00000 0.00000 2.09864 A45 2.09702 0.00000 0.00000 0.00001 0.00000 2.09702 A46 2.10185 0.00000 0.00001 0.00001 0.00002 2.10186 A47 2.09310 0.00000 -0.00001 0.00000 0.00000 2.09310 A48 2.08824 0.00000 0.00000 -0.00001 -0.00001 2.08822 A49 2.10421 0.00000 0.00000 0.00000 0.00001 2.10422 A50 2.09664 0.00000 -0.00002 0.00002 0.00000 2.09664 A51 2.08233 0.00000 0.00001 -0.00002 0.00000 2.08233 D1 3.11522 0.00006 0.00399 0.00145 0.00544 3.12066 D2 -0.02500 0.00004 0.00280 0.00171 0.00451 -0.02049 D3 -0.03008 0.00005 0.00367 0.00138 0.00504 -0.02504 D4 3.11288 0.00004 0.00248 0.00163 0.00411 3.11699 D5 3.13545 0.00000 -0.00020 -0.00006 -0.00026 3.13519 D6 -0.00569 -0.00001 -0.00033 -0.00027 -0.00059 -0.00628 D7 -0.00228 0.00000 0.00013 0.00003 0.00016 -0.00212 D8 3.13976 0.00000 0.00001 -0.00018 -0.00017 3.13959 D9 2.60949 0.00001 -0.00086 0.00148 0.00062 2.61010 D10 -0.42545 0.00000 0.00019 0.00168 0.00187 -0.42358 D11 -0.53353 0.00002 0.00037 0.00121 0.00159 -0.53194 D12 2.71472 0.00002 0.00143 0.00142 0.00285 2.71756 D13 0.02651 0.00000 0.00250 -0.00018 0.00232 0.02883 D14 -3.03960 -0.00002 0.00135 0.00002 0.00137 -3.03823 D15 3.06017 0.00000 0.00142 -0.00038 0.00105 3.06122 D16 -0.00593 -0.00001 0.00028 -0.00018 0.00010 -0.00583 D17 -2.63480 -0.00001 0.00379 -0.00146 0.00233 -2.63247 D18 0.55304 -0.00002 0.00444 -0.00148 0.00296 0.55601 D19 0.43207 0.00000 0.00492 -0.00166 0.00327 0.43533 D20 -2.66327 -0.00001 0.00558 -0.00168 0.00390 -2.65938 D21 -3.14070 -0.00001 0.00031 -0.00024 0.00008 -3.14061 D22 0.02076 0.00000 0.00101 -0.00003 0.00098 0.02174 D23 -0.04216 0.00000 -0.00032 -0.00021 -0.00053 -0.04268 D24 3.11930 0.00001 0.00038 0.00000 0.00037 3.11967 D25 3.12669 0.00002 -0.00032 0.00019 -0.00013 3.12656 D26 -0.02187 0.00003 -0.00033 0.00027 -0.00005 -0.02192 D27 0.03233 0.00000 0.00034 0.00016 0.00051 0.03283 D28 -3.11623 0.00001 0.00033 0.00025 0.00058 -3.11565 D29 0.02832 0.00000 0.00037 0.00014 0.00051 0.02883 D30 -3.12771 -0.00001 -0.00049 -0.00009 -0.00059 -3.12830 D31 -3.13322 -0.00001 -0.00033 -0.00007 -0.00039 -3.13361 D32 -0.00606 -0.00001 -0.00119 -0.00030 -0.00149 -0.00755 D33 -0.00421 0.00000 -0.00045 -0.00002 -0.00047 -0.00467 D34 3.13165 0.00001 0.00060 -0.00005 0.00055 3.13220 D35 -3.13131 0.00001 0.00043 0.00021 0.00064 -3.13067 D36 0.00455 0.00001 0.00147 0.00018 0.00166 0.00620 D37 -0.00523 0.00000 0.00047 -0.00002 0.00045 -0.00478 D38 3.12372 0.00001 0.00025 -0.00004 0.00021 3.12393 D39 -3.14109 0.00000 -0.00057 0.00001 -0.00057 3.14153 D40 -0.01214 0.00000 -0.00080 -0.00001 -0.00080 -0.01294 D41 -0.00922 0.00000 -0.00042 -0.00005 -0.00047 -0.00969 D42 3.13943 -0.00001 -0.00041 -0.00014 -0.00055 3.13887 D43 -3.13825 0.00000 -0.00020 -0.00004 -0.00023 -3.13849 D44 0.01039 -0.00002 -0.00019 -0.00013 -0.00032 0.01008 D45 3.12275 -0.00004 -0.00016 -0.00155 -0.00171 3.12105 D46 -0.01877 -0.00004 -0.00015 -0.00156 -0.00171 -0.02048 D47 -0.01929 -0.00003 -0.00004 -0.00134 -0.00137 -0.02067 D48 3.12237 -0.00003 -0.00003 -0.00135 -0.00138 3.12099 D49 -3.14015 0.00000 0.00003 0.00011 0.00014 -3.14001 D50 0.00116 0.00000 0.00000 0.00006 0.00005 0.00121 D51 0.00138 0.00000 0.00003 0.00012 0.00014 0.00152 D52 -3.14050 0.00000 -0.00001 0.00006 0.00006 -3.14045 D53 3.14018 0.00000 -0.00003 -0.00010 -0.00013 3.14005 D54 -0.00404 -0.00001 -0.00006 -0.00026 -0.00032 -0.00437 D55 -0.00134 0.00000 -0.00002 -0.00011 -0.00013 -0.00148 D56 3.13762 -0.00001 -0.00005 -0.00027 -0.00032 3.13730 D57 -0.00047 0.00000 -0.00001 -0.00004 -0.00006 -0.00053 D58 3.14148 0.00000 -0.00001 -0.00003 -0.00004 3.14144 D59 3.14141 0.00000 0.00002 0.00001 0.00003 3.14144 D60 0.00018 0.00000 0.00003 0.00002 0.00005 0.00023 D61 -0.00049 0.00000 -0.00001 -0.00004 -0.00004 -0.00053 D62 -3.14117 0.00000 0.00001 0.00003 0.00004 -3.14113 D63 3.14074 0.00000 -0.00001 -0.00005 -0.00006 3.14068 D64 0.00006 0.00000 0.00001 0.00002 0.00003 0.00008 D65 0.00052 0.00000 0.00001 0.00004 0.00005 0.00057 D66 -3.14010 0.00000 0.00000 0.00009 0.00010 -3.14001 D67 3.14120 0.00000 -0.00001 -0.00003 -0.00004 3.14117 D68 0.00058 0.00000 -0.00002 0.00003 0.00001 0.00059 D69 0.00041 0.00000 0.00001 0.00003 0.00004 0.00045 D70 -3.13857 0.00000 0.00004 0.00019 0.00023 -3.13834 D71 3.14104 0.00000 0.00001 -0.00002 -0.00001 3.14103 D72 0.00205 0.00000 0.00005 0.00014 0.00018 0.00224 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.018615 0.001800 NO RMS Displacement 0.005602 0.001200 NO Predicted change in Energy=-4.948443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084916 -0.428204 -0.059418 2 6 0 0.128629 -0.902098 1.347934 3 6 0 1.448917 -0.757790 2.001466 4 6 0 1.758245 -0.544862 3.306220 5 6 0 0.945514 -0.413523 4.520543 6 6 0 1.479490 0.395318 5.544328 7 6 0 0.792438 0.587819 6.739641 8 6 0 -0.430550 -0.053785 6.951115 9 6 0 -0.955153 -0.879922 5.955090 10 6 0 -0.277978 -1.068830 4.750160 11 1 0 -0.688040 -1.712232 3.982707 12 1 0 -1.898603 -1.395223 6.120064 13 1 0 -0.967248 0.086177 7.886575 14 1 0 1.216773 1.225772 7.511410 15 1 0 2.436067 0.891422 5.386600 16 1 0 2.821782 -0.377703 3.490086 17 1 0 2.288886 -0.730093 1.307811 18 8 0 -0.877810 -1.373953 1.895814 19 6 0 -1.057030 -0.528595 -0.772821 20 6 0 -1.283893 -0.111058 -2.154710 21 6 0 -2.552679 -0.331077 -2.719410 22 6 0 -2.828107 0.044019 -4.033438 23 6 0 -1.837520 0.648379 -4.809412 24 6 0 -0.571223 0.874418 -4.259976 25 6 0 -0.294963 0.500233 -2.947865 26 1 0 0.694773 0.687333 -2.538139 27 1 0 0.203902 1.346218 -4.859358 28 1 0 -2.048499 0.942809 -5.834610 29 1 0 -3.815821 -0.135091 -4.451413 30 1 0 -3.326147 -0.802192 -2.115267 31 1 0 -1.906330 -0.974025 -0.251981 32 1 0 0.991651 -0.001721 -0.482113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485640 0.000000 3 C 2.493265 1.480233 0.000000 4 C 3.760473 2.572577 1.357721 0.000000 5 C 4.660138 3.312319 2.591850 1.467093 0.000000 6 C 5.833094 4.595415 3.725917 2.443515 1.409783 7 C 6.910868 5.633028 4.969097 3.742209 2.439367 8 C 7.039422 5.694555 5.341071 4.279864 2.816139 9 C 6.120466 4.732966 4.628781 3.806745 2.426517 10 C 4.865607 3.430491 3.261017 2.550629 1.406799 11 H 4.311029 2.874943 3.066408 2.793689 2.155089 12 H 6.561667 5.208269 5.345565 4.691841 3.407521 13 H 8.031840 6.703094 6.417527 5.367139 3.903656 14 H 7.831614 6.610623 5.860707 4.594775 3.421426 15 H 6.076877 4.985160 3.892750 2.617315 2.162102 16 H 4.482406 3.480931 2.060392 1.092181 2.140912 17 H 2.611117 2.167465 1.089712 2.075940 3.496643 18 O 2.375756 1.239249 2.409248 3.102486 3.337085 19 C 1.350209 2.458229 3.745527 4.956270 5.660665 20 C 2.522790 3.858688 5.016006 6.266143 7.044200 21 C 3.747253 4.904973 6.203348 7.412017 8.041211 22 C 4.949902 6.212615 7.440154 8.674790 9.360564 23 C 5.236147 6.647002 7.691947 8.956386 9.793926 24 C 4.446574 5.924057 6.778696 8.042891 9.003155 25 C 3.057684 4.538706 5.396260 6.664943 7.625671 26 H 2.785750 4.236552 4.823394 6.066779 7.148409 27 H 5.118804 6.602353 7.283393 8.524602 9.572316 28 H 6.307454 7.728681 8.748031 10.012954 10.864297 29 H 5.881436 7.055452 8.351339 9.561328 10.160897 30 H 4.000218 4.892772 6.304816 7.437055 7.901401 31 H 2.073660 2.589586 4.047525 5.125825 5.587859 32 H 1.087532 2.214624 2.636076 3.903093 5.019789 6 7 8 9 10 6 C 0.000000 7 C 1.392075 0.000000 8 C 2.414331 1.397166 0.000000 9 C 2.778929 2.413266 1.396344 0.000000 10 C 2.421389 2.801483 2.428538 1.395030 0.000000 11 H 3.402736 3.883649 3.410013 2.157402 1.082174 12 H 3.866397 3.399710 2.155292 1.087589 2.146997 13 H 3.401209 2.159537 1.087530 2.159659 3.412658 14 H 2.151299 1.087508 2.159831 3.401962 3.888957 15 H 1.089053 2.150445 3.399796 3.867973 3.407886 16 H 2.572783 3.950959 4.760388 4.538028 3.416716 17 H 4.457549 5.786279 6.300762 5.669518 4.307354 18 O 4.690291 5.486432 5.243944 4.089960 2.932607 19 C 6.869783 7.816904 7.763833 6.737848 5.603757 20 C 8.195602 9.160189 9.145902 8.152796 7.043182 21 C 9.223633 10.075109 9.904513 8.837436 7.843023 22 C 10.507730 11.378194 11.243587 10.204525 9.213749 23 C 10.875042 11.844871 11.865184 10.908198 9.836991 24 C 10.027927 11.087528 11.250328 10.371725 9.221970 25 C 8.676234 9.748738 9.915398 9.033454 7.856325 26 H 8.125720 9.278828 9.584443 8.792809 7.559739 27 H 10.524638 11.638656 11.910072 11.101865 9.920055 28 H 11.925883 12.896074 12.926164 11.979766 10.918736 29 H 11.324155 12.124287 11.894718 10.818202 9.902380 30 H 9.121271 9.864293 9.546931 8.411797 7.516417 31 H 6.850991 7.655422 7.410085 6.280233 5.261362 32 H 6.059176 7.248515 7.568239 6.782247 5.488839 11 12 13 14 15 11 H 0.000000 12 H 2.476742 0.000000 13 H 4.307252 2.486469 0.000000 14 H 4.971109 4.302444 2.491862 0.000000 15 H 4.302322 4.955409 4.298936 2.472505 0.000000 16 H 3.787148 5.498560 5.822461 4.617166 2.314351 17 H 4.120892 6.413676 7.385719 6.592380 4.391753 18 O 2.122633 4.345890 6.166782 6.533052 5.319708 19 C 4.914489 6.997939 8.681656 8.767922 7.221956 20 C 6.370769 8.396359 10.048213 10.073446 8.468437 21 C 7.092450 8.927291 10.731944 11.013729 9.596327 22 C 8.480737 10.297039 12.064464 12.289878 10.824359 23 C 9.175792 11.119060 12.738193 12.706878 11.058087 24 C 8.639805 10.707868 12.178541 11.911586 10.104479 25 C 7.285764 9.401689 10.863173 10.592837 8.779229 26 H 7.084598 9.275081 10.573475 10.077492 8.116357 27 H 9.398500 11.510158 12.861498 12.412748 10.496145 28 H 10.260595 12.182081 13.790354 13.742573 12.084268 29 H 9.132622 10.817569 12.664489 13.049448 11.701553 30 H 6.706197 8.379156 10.314575 10.836221 9.609863 31 H 4.467859 6.385955 8.260872 8.652348 7.357303 32 H 5.067725 7.340583 8.595345 8.090354 6.109488 16 17 18 19 20 16 H 0.000000 17 H 2.273870 0.000000 18 O 4.149843 3.284549 0.000000 19 C 5.765443 3.945223 2.805060 0.000000 20 C 6.985083 5.013682 4.262224 1.461308 0.000000 21 C 8.212481 6.310188 5.019270 2.462760 1.406099 22 C 9.418201 7.437191 6.400807 3.754494 2.436855 23 C 9.573068 7.506520 7.069012 4.276506 2.816148 24 C 8.552412 6.461805 6.560710 3.790079 2.431296 25 C 7.206392 5.128426 5.226234 2.523896 1.407393 26 H 6.480584 4.397912 5.136327 2.768329 2.167847 27 H 8.918432 6.833169 7.362186 4.669546 3.413547 28 H 10.602516 8.522071 8.154591 5.363744 3.903450 29 H 10.352973 8.413687 7.103097 4.614955 3.418491 30 H 8.330499 6.576569 4.733925 2.650643 2.156392 31 H 6.059184 4.482442 2.414709 1.091326 2.180028 32 H 4.389659 2.327482 3.321512 2.135229 2.826240 21 22 23 24 25 21 C 0.000000 22 C 1.393997 0.000000 23 C 2.416381 1.395940 0.000000 24 C 2.784372 2.415451 1.398743 0.000000 25 C 2.416724 2.793460 2.422146 1.392109 0.000000 26 H 3.408220 3.880780 3.401869 2.145336 1.087409 27 H 3.871878 3.401609 2.157981 1.087508 2.149037 28 H 3.403154 2.158664 1.087305 2.160207 3.406473 29 H 2.152620 1.087365 2.157698 3.403406 3.880816 30 H 1.088665 2.154878 3.402732 3.873035 3.402589 31 H 2.630467 4.023121 4.838090 4.611212 3.469544 32 H 4.204313 5.215798 5.210793 4.181201 2.826175 26 27 28 29 30 26 H 0.000000 27 H 2.462345 0.000000 28 H 4.296223 2.487402 0.000000 29 H 4.968144 4.303356 2.489684 0.000000 30 H 4.308748 4.960539 4.302432 2.478383 0.000000 31 H 3.840881 5.573557 5.904254 4.688838 2.348882 32 H 2.188647 4.647339 6.227670 6.235777 4.685225 31 32 31 H 0.000000 32 H 3.065393 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108965 0.613933 0.399272 2 6 0 -0.298842 0.273955 0.730360 3 6 0 -1.207499 1.439787 0.809552 4 6 0 -2.535144 1.531361 0.540523 5 6 0 -3.542288 0.551623 0.118458 6 6 0 -4.611787 1.049236 -0.653578 7 6 0 -5.623659 0.207130 -1.106176 8 6 0 -5.605934 -1.148013 -0.766550 9 6 0 -4.566414 -1.646050 0.021570 10 6 0 -3.542884 -0.810673 0.469501 11 1 0 -2.741044 -1.201573 1.082160 12 1 0 -4.555599 -2.696498 0.303158 13 1 0 -6.398602 -1.808570 -1.110154 14 1 0 -6.433007 0.609550 -1.710897 15 1 0 -4.633448 2.106372 -0.914407 16 1 0 -2.930031 2.548519 0.588622 17 1 0 -0.705999 2.381413 1.031613 18 8 0 -0.646240 -0.900642 0.918440 19 6 0 2.040774 -0.360116 0.321653 20 6 0 3.459377 -0.212716 0.003439 21 6 0 4.266497 -1.364089 0.000123 22 6 0 5.626871 -1.285922 -0.293985 23 6 0 6.207204 -0.051738 -0.591730 24 6 0 5.415822 1.101603 -0.593294 25 6 0 4.057192 1.024812 -0.299703 26 1 0 3.458439 1.932481 -0.309113 27 1 0 5.862245 2.065575 -0.825971 28 1 0 7.267830 0.013385 -0.822083 29 1 0 6.233670 -2.188225 -0.291090 30 1 0 3.815115 -2.327244 0.232022 31 1 0 1.688035 -1.373539 0.520507 32 1 0 1.352803 1.658762 0.221499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4318834 0.1306161 0.1246734 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.3590481979 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000852 0.000042 0.000053 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(RHF) = -726.744899605 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10963579D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58465988 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174947457D+00 E2= -0.3121142033D+00 alpha-beta T2 = 0.6122337951D+00 E2= -0.1696282698D+01 beta-beta T2 = 0.1174947457D+00 E2= -0.3121142033D+00 ANorm= 0.1359125927D+01 E2 = -0.2320511105D+01 EUMP2 = -0.72906541070955D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=2.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.17D-09 Max=5.79D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.63D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.51D-10 Max=6.98D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.87D-11 Max=2.68D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.53D-11 Max=1.28D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.30D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006280 -0.000056114 0.000040696 2 6 0.000068215 0.000039971 -0.000082732 3 6 -0.000039644 0.000047608 -0.000008086 4 6 0.000015344 -0.000015770 0.000036927 5 6 0.000009624 -0.000032445 -0.000042477 6 6 0.000015502 0.000025298 -0.000002849 7 6 0.000016850 -0.000004444 0.000019281 8 6 -0.000026327 0.000025936 0.000001074 9 6 0.000005749 -0.000016868 0.000015557 10 6 -0.000036058 0.000019593 0.000005259 11 1 0.000007603 -0.000014099 -0.000011205 12 1 -0.000001882 0.000006426 -0.000007399 13 1 0.000007989 -0.000011133 0.000000996 14 1 -0.000003957 0.000004172 -0.000008725 15 1 0.000001792 -0.000007680 0.000003706 16 1 -0.000002423 -0.000002139 0.000001904 17 1 -0.000004004 0.000008823 0.000010154 18 8 -0.000021389 -0.000050920 0.000035902 19 6 -0.000024350 0.000052294 -0.000011041 20 6 0.000013092 -0.000020586 0.000025050 21 6 -0.000009409 -0.000024063 -0.000006823 22 6 -0.000012050 -0.000005177 -0.000004578 23 6 -0.000001019 0.000005069 -0.000015133 24 6 0.000008488 0.000002246 -0.000010635 25 6 0.000006552 0.000023668 0.000008512 26 1 -0.000005010 0.000009569 0.000003597 27 1 -0.000001866 -0.000001465 0.000003962 28 1 0.000000240 -0.000000815 0.000003732 29 1 0.000003286 0.000000496 0.000002777 30 1 0.000002973 0.000002159 -0.000000265 31 1 -0.000004848 0.000024879 0.000010532 32 1 0.000004657 -0.000034490 -0.000017670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082732 RMS 0.000021991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053707 RMS 0.000013549 Search for a local minimum. Step number 21 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 DE= -1.06D-06 DEPred=-4.95D-07 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 7.4210D-01 4.0055D-02 Trust test= 2.15D+00 RLast= 1.34D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00137 0.00287 0.00419 0.01644 0.02449 Eigenvalues --- 0.02665 0.02740 0.02753 0.02753 0.02773 Eigenvalues --- 0.02773 0.02777 0.02799 0.02807 0.02809 Eigenvalues --- 0.02820 0.02836 0.02845 0.02859 0.02865 Eigenvalues --- 0.02870 0.02872 0.02874 0.02881 0.02886 Eigenvalues --- 0.02903 0.03226 0.03385 0.04661 0.15627 Eigenvalues --- 0.15833 0.15986 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16055 0.16179 0.21743 0.21875 Eigenvalues --- 0.22000 0.22003 0.22005 0.22043 0.22243 Eigenvalues --- 0.23093 0.23500 0.24607 0.25009 0.25326 Eigenvalues --- 0.26358 0.33066 0.33072 0.33160 0.33178 Eigenvalues --- 0.33214 0.33222 0.33232 0.33249 0.33262 Eigenvalues --- 0.33327 0.33547 0.33597 0.34270 0.35840 Eigenvalues --- 0.40035 0.49922 0.50069 0.50198 0.50346 Eigenvalues --- 0.50942 0.53210 0.53554 0.54648 0.55405 Eigenvalues --- 0.55475 0.55751 0.56374 0.56589 0.57072 Eigenvalues --- 0.57118 0.57251 0.58855 1.01230 1.23958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.48047802D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45915 -0.96719 -0.80541 0.41839 -0.10495 Iteration 1 RMS(Cart)= 0.00366820 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80745 -0.00004 -0.00023 0.00000 -0.00023 2.80722 R2 2.55153 0.00001 0.00007 0.00001 0.00009 2.55161 R3 2.05514 0.00000 0.00002 -0.00004 -0.00002 2.05512 R4 2.79724 -0.00002 0.00039 -0.00009 0.00030 2.79754 R5 2.34184 0.00005 0.00005 0.00002 0.00007 2.34191 R6 2.56572 0.00001 -0.00003 0.00008 0.00006 2.56578 R7 2.05926 -0.00001 0.00012 -0.00009 0.00004 2.05929 R8 2.77240 -0.00002 0.00001 -0.00007 -0.00007 2.77234 R9 2.06392 0.00000 -0.00001 0.00001 0.00001 2.06393 R10 2.66410 0.00002 -0.00015 0.00007 -0.00007 2.66403 R11 2.65846 0.00002 0.00012 0.00002 0.00014 2.65861 R12 2.63064 0.00001 0.00006 -0.00001 0.00004 2.63068 R13 2.05801 0.00000 0.00001 0.00001 0.00002 2.05803 R14 2.64026 0.00002 -0.00006 0.00001 -0.00005 2.64021 R15 2.05509 -0.00001 0.00005 -0.00002 0.00003 2.05512 R16 2.63871 0.00001 0.00007 -0.00001 0.00006 2.63877 R17 2.05513 0.00000 0.00003 0.00000 0.00003 2.05516 R18 2.63622 0.00001 0.00001 -0.00004 -0.00003 2.63619 R19 2.05525 0.00000 0.00002 0.00002 0.00004 2.05529 R20 2.04501 0.00001 -0.00004 0.00006 0.00002 2.04503 R21 2.76147 -0.00001 -0.00010 0.00000 -0.00010 2.76137 R22 2.06231 0.00000 0.00004 -0.00003 0.00001 2.06232 R23 2.65714 0.00002 0.00010 -0.00001 0.00009 2.65723 R24 2.65959 0.00001 0.00007 -0.00001 0.00006 2.65965 R25 2.63427 0.00001 -0.00004 0.00000 -0.00004 2.63423 R26 2.05728 0.00000 0.00002 0.00000 0.00002 2.05730 R27 2.63794 0.00001 0.00002 0.00000 0.00002 2.63796 R28 2.05482 0.00000 0.00003 0.00000 0.00004 2.05486 R29 2.64324 0.00001 0.00001 -0.00001 0.00000 2.64324 R30 2.05471 0.00000 0.00003 0.00000 0.00003 2.05473 R31 2.63070 0.00001 -0.00002 0.00000 -0.00001 2.63069 R32 2.05509 0.00000 0.00003 0.00000 0.00004 2.05513 R33 2.05491 0.00000 0.00002 -0.00001 0.00001 2.05492 A1 2.09635 0.00001 0.00008 0.00002 0.00010 2.09645 A2 2.05867 0.00000 0.00015 0.00001 0.00015 2.05883 A3 2.12816 -0.00001 -0.00023 -0.00003 -0.00026 2.12790 A4 1.99697 0.00005 -0.00029 0.00012 -0.00016 1.99680 A5 2.11340 0.00001 0.00009 -0.00006 0.00003 2.11343 A6 2.17282 -0.00005 0.00020 -0.00006 0.00014 2.17295 A7 2.26892 -0.00002 0.00067 0.00007 0.00074 2.26966 A8 1.99212 0.00002 -0.00049 0.00004 -0.00045 1.99167 A9 2.01763 0.00000 -0.00029 -0.00006 -0.00035 2.01729 A10 2.32299 -0.00003 0.00007 0.00022 0.00029 2.32328 A11 1.99066 0.00002 -0.00019 -0.00005 -0.00025 1.99042 A12 1.96752 0.00001 0.00015 -0.00017 -0.00002 1.96750 A13 2.02931 -0.00002 0.00010 -0.00009 0.00001 2.02932 A14 2.18363 0.00002 -0.00017 0.00017 0.00000 2.18363 A15 2.06933 0.00000 0.00008 -0.00007 0.00001 2.06934 A16 2.11292 0.00000 -0.00004 0.00004 0.00000 2.11292 A17 2.08159 0.00000 -0.00001 0.00001 -0.00001 2.08159 A18 2.08849 0.00000 0.00003 -0.00004 -0.00001 2.08847 A19 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09264 A20 2.09198 0.00000 -0.00002 0.00000 -0.00002 2.09195 A21 2.09846 0.00000 -0.00001 0.00002 0.00001 2.09847 A22 2.08586 0.00000 0.00002 0.00000 0.00002 2.08587 A23 2.09795 0.00000 -0.00003 0.00003 -0.00001 2.09794 A24 2.09937 0.00000 0.00002 -0.00002 -0.00001 2.09936 A25 2.11047 0.00000 -0.00001 0.00002 0.00000 2.11047 A26 2.09212 0.00000 -0.00004 0.00001 -0.00003 2.09209 A27 2.08053 -0.00001 0.00005 -0.00002 0.00003 2.08056 A28 2.09447 0.00000 -0.00008 0.00003 -0.00004 2.09443 A29 2.08374 -0.00001 0.00006 -0.00006 0.00000 2.08374 A30 2.10495 0.00001 0.00002 0.00003 0.00005 2.10500 A31 2.22648 0.00000 -0.00004 -0.00001 -0.00005 2.22643 A32 2.02236 0.00000 -0.00001 0.00000 -0.00001 2.02235 A33 2.03434 0.00000 0.00006 0.00000 0.00006 2.03440 A34 2.06594 0.00000 -0.00003 0.00001 -0.00002 2.06592 A35 2.15071 0.00000 0.00008 -0.00001 0.00007 2.15078 A36 2.06654 0.00000 -0.00005 0.00000 -0.00005 2.06649 A37 2.11151 0.00000 0.00002 0.00000 0.00002 2.11154 A38 2.07823 0.00000 -0.00006 0.00001 -0.00006 2.07818 A39 2.09344 0.00000 0.00004 -0.00001 0.00003 2.09347 A40 2.09472 0.00000 0.00000 0.00000 0.00000 2.09472 A41 2.09150 0.00000 0.00001 0.00000 0.00001 2.09151 A42 2.09697 0.00000 -0.00001 0.00000 -0.00001 2.09696 A43 2.08752 0.00000 0.00000 0.00000 -0.00001 2.08752 A44 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A45 2.09702 0.00000 0.00000 0.00000 0.00000 2.09703 A46 2.10186 0.00000 0.00003 0.00000 0.00002 2.10189 A47 2.09310 0.00000 -0.00001 0.00000 -0.00001 2.09309 A48 2.08822 0.00000 -0.00002 0.00000 -0.00002 2.08821 A49 2.10422 0.00000 0.00000 0.00001 0.00000 2.10422 A50 2.09664 0.00000 0.00001 0.00000 0.00000 2.09664 A51 2.08233 0.00000 -0.00001 0.00000 -0.00001 2.08232 D1 3.12066 0.00004 0.00516 0.00248 0.00765 3.12831 D2 -0.02049 0.00003 0.00492 0.00214 0.00706 -0.01343 D3 -0.02504 0.00003 0.00469 0.00237 0.00706 -0.01798 D4 3.11699 0.00003 0.00445 0.00203 0.00647 3.12346 D5 3.13519 0.00000 -0.00040 -0.00016 -0.00056 3.13463 D6 -0.00628 -0.00001 -0.00091 -0.00053 -0.00144 -0.00772 D7 -0.00212 0.00000 0.00009 -0.00005 0.00005 -0.00208 D8 3.13959 -0.00001 -0.00042 -0.00041 -0.00083 3.13876 D9 2.61010 0.00000 -0.00178 -0.00048 -0.00225 2.60785 D10 -0.42358 -0.00001 -0.00051 -0.00101 -0.00153 -0.42511 D11 -0.53194 0.00001 -0.00152 -0.00012 -0.00164 -0.53358 D12 2.71756 0.00000 -0.00026 -0.00065 -0.00092 2.71664 D13 0.02883 -0.00003 0.00108 -0.00051 0.00058 0.02941 D14 -3.03823 -0.00002 0.00053 -0.00040 0.00013 -3.03809 D15 3.06122 -0.00002 -0.00020 0.00004 -0.00016 3.06106 D16 -0.00583 -0.00001 -0.00075 0.00015 -0.00060 -0.00643 D17 -2.63247 0.00000 -0.00207 -0.00113 -0.00320 -2.63567 D18 0.55601 0.00000 -0.00253 -0.00127 -0.00380 0.55221 D19 0.43533 -0.00001 -0.00153 -0.00124 -0.00277 0.43256 D20 -2.65938 -0.00001 -0.00200 -0.00137 -0.00337 -2.66275 D21 -3.14061 -0.00001 -0.00065 -0.00020 -0.00086 -3.14147 D22 0.02174 -0.00001 0.00036 -0.00021 0.00014 0.02188 D23 -0.04268 0.00000 -0.00023 -0.00007 -0.00030 -0.04298 D24 3.11967 0.00000 0.00078 -0.00008 0.00071 3.12038 D25 3.12656 0.00001 0.00090 0.00017 0.00107 3.12763 D26 -0.02192 0.00001 0.00137 0.00011 0.00148 -0.02044 D27 0.03283 0.00000 0.00043 0.00003 0.00045 0.03329 D28 -3.11565 0.00000 0.00089 -0.00003 0.00087 -3.11478 D29 0.02883 0.00000 0.00019 0.00008 0.00027 0.02910 D30 -3.12830 0.00000 -0.00109 0.00012 -0.00097 -3.12927 D31 -3.13361 0.00000 -0.00082 0.00009 -0.00073 -3.13434 D32 -0.00755 0.00000 -0.00211 0.00013 -0.00198 -0.00953 D33 -0.00467 0.00000 -0.00035 -0.00005 -0.00040 -0.00508 D34 3.13220 0.00000 0.00079 -0.00017 0.00062 3.13282 D35 -3.13067 0.00000 0.00094 -0.00009 0.00085 -3.12983 D36 0.00620 -0.00001 0.00208 -0.00021 0.00187 0.00807 D37 -0.00478 -0.00001 0.00056 0.00001 0.00057 -0.00421 D38 3.12393 0.00000 0.00039 -0.00009 0.00031 3.12424 D39 3.14153 0.00000 -0.00058 0.00013 -0.00045 3.14108 D40 -0.01294 0.00001 -0.00075 0.00003 -0.00071 -0.01366 D41 -0.00969 0.00000 -0.00060 0.00000 -0.00060 -0.01029 D42 3.13887 0.00000 -0.00107 0.00006 -0.00102 3.13786 D43 -3.13849 0.00000 -0.00043 0.00009 -0.00034 -3.13883 D44 0.01008 -0.00001 -0.00091 0.00015 -0.00076 0.00932 D45 3.12105 -0.00004 -0.00365 -0.00279 -0.00644 3.11460 D46 -0.02048 -0.00004 -0.00366 -0.00281 -0.00646 -0.02694 D47 -0.02067 -0.00003 -0.00314 -0.00242 -0.00556 -0.02623 D48 3.12099 -0.00003 -0.00314 -0.00244 -0.00558 3.11541 D49 -3.14001 0.00000 0.00027 0.00021 0.00048 -3.13953 D50 0.00121 0.00000 0.00012 0.00010 0.00023 0.00144 D51 0.00152 0.00000 0.00027 0.00023 0.00049 0.00201 D52 -3.14045 0.00000 0.00013 0.00012 0.00024 -3.14020 D53 3.14005 0.00000 -0.00025 -0.00019 -0.00044 3.13961 D54 -0.00437 -0.00001 -0.00065 -0.00045 -0.00111 -0.00547 D55 -0.00148 0.00000 -0.00025 -0.00021 -0.00046 -0.00194 D56 3.13730 -0.00001 -0.00066 -0.00047 -0.00113 3.13617 D57 -0.00053 0.00000 -0.00010 -0.00010 -0.00020 -0.00072 D58 3.14144 0.00000 -0.00007 -0.00007 -0.00014 3.14131 D59 3.14144 0.00000 0.00004 0.00001 0.00005 3.14149 D60 0.00023 0.00000 0.00008 0.00004 0.00011 0.00034 D61 -0.00053 0.00000 -0.00009 -0.00005 -0.00014 -0.00067 D62 -3.14113 0.00000 0.00008 0.00006 0.00014 -3.14099 D63 3.14068 0.00000 -0.00012 -0.00008 -0.00020 3.14048 D64 0.00008 0.00000 0.00005 0.00003 0.00008 0.00016 D65 0.00057 0.00000 0.00010 0.00007 0.00017 0.00074 D66 -3.14001 0.00000 0.00021 0.00017 0.00038 -3.13962 D67 3.14117 0.00000 -0.00007 -0.00004 -0.00011 3.14106 D68 0.00059 0.00000 0.00004 0.00006 0.00010 0.00069 D69 0.00045 0.00000 0.00007 0.00007 0.00013 0.00059 D70 -3.13834 0.00000 0.00047 0.00032 0.00079 -3.13755 D71 3.14103 0.00000 -0.00004 -0.00004 -0.00008 3.14095 D72 0.00224 0.00000 0.00036 0.00022 0.00058 0.00282 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.019245 0.001800 NO RMS Displacement 0.003670 0.001200 NO Predicted change in Energy=-7.832986D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086499 -0.434781 -0.060430 2 6 0 0.130245 -0.908722 1.346775 3 6 0 1.449786 -0.760806 2.001370 4 6 0 1.758460 -0.544842 3.305810 5 6 0 0.945635 -0.413068 4.519980 6 6 0 1.479819 0.395541 5.543787 7 6 0 0.792195 0.589231 6.738605 8 6 0 -0.431446 -0.051206 6.949650 9 6 0 -0.956416 -0.877032 5.953515 10 6 0 -0.278605 -1.067286 4.749173 11 1 0 -0.688456 -1.711160 3.981991 12 1 0 -1.900574 -1.391203 6.118104 13 1 0 -0.968875 0.090144 7.884500 14 1 0 1.217184 1.226293 7.510776 15 1 0 2.436597 0.891302 5.386128 16 1 0 2.821709 -0.375454 3.489321 17 1 0 2.290020 -0.732268 1.308039 18 8 0 -0.875565 -1.382842 1.893933 19 6 0 -1.056970 -0.530006 -0.772189 20 6 0 -1.284038 -0.110908 -2.153518 21 6 0 -2.552251 -0.332436 -2.719033 22 6 0 -2.827721 0.043514 -4.032787 23 6 0 -1.837862 0.650488 -4.807662 24 6 0 -0.572299 0.878419 -4.257318 25 6 0 -0.295954 0.503358 -2.945484 26 1 0 0.692984 0.692648 -2.534824 27 1 0 0.202157 1.352587 -4.855731 28 1 0 -2.048926 0.945716 -5.832628 29 1 0 -3.814936 -0.136915 -4.451423 30 1 0 -3.325120 -0.805640 -2.115737 31 1 0 -1.907141 -0.972823 -0.250532 32 1 0 0.994254 -0.011905 -0.484529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485517 0.000000 3 C 2.493164 1.480393 0.000000 4 C 3.760205 2.573191 1.357750 0.000000 5 C 4.660338 3.313573 2.592005 1.467057 0.000000 6 C 5.834212 4.597539 3.726494 2.443460 1.409745 7 C 6.911837 5.635058 4.969550 3.742174 2.439353 8 C 7.039647 5.695879 5.341165 4.279829 2.816131 9 C 6.119705 4.733275 4.628473 3.806736 2.426537 10 C 4.864735 3.430542 3.260627 2.550662 1.406874 11 H 4.309393 2.873768 3.065634 2.793728 2.155163 12 H 6.560296 5.207936 5.345074 4.691892 3.407588 13 H 8.031892 6.704301 6.417574 5.367119 3.903660 14 H 7.833313 6.613217 5.861418 4.594740 3.421418 15 H 6.078360 4.987557 3.893564 2.617269 2.162073 16 H 4.481700 3.481215 2.060259 1.092184 2.140870 17 H 2.610883 2.167318 1.089732 2.075759 3.496545 18 O 2.375694 1.239284 2.409508 3.103825 3.339664 19 C 1.350255 2.458234 3.745627 4.955497 5.659608 20 C 2.522752 3.858594 5.015900 6.264931 7.042607 21 C 3.747218 4.904965 6.203386 7.411213 8.040213 22 C 4.949855 6.212568 7.440098 8.673767 9.359301 23 C 5.236142 6.646930 7.691768 8.954931 9.792034 24 C 4.446614 5.923960 6.778426 8.041083 9.000724 25 C 3.057762 4.538623 5.396025 6.663184 7.623289 26 H 2.785954 4.236492 4.823103 6.064621 7.145397 27 H 5.118884 6.602255 7.283052 8.522504 9.569444 28 H 6.307462 7.728619 8.747841 10.011444 10.862329 29 H 5.881389 7.055440 8.351352 9.560534 10.159989 30 H 4.000120 4.892766 6.304943 7.436664 7.901025 31 H 2.073699 2.589680 4.047836 5.125170 5.586542 32 H 1.087522 2.214603 2.635916 3.903166 5.020798 6 7 8 9 10 6 C 0.000000 7 C 1.392097 0.000000 8 C 2.414326 1.397139 0.000000 9 C 2.778949 2.413283 1.396376 0.000000 10 C 2.421431 2.801518 2.428555 1.395014 0.000000 11 H 3.402765 3.883690 3.410059 2.157424 1.082183 12 H 3.866439 3.399728 2.155319 1.087611 2.147016 13 H 3.401222 2.159521 1.087545 2.159697 3.412681 14 H 2.151319 1.087525 2.159826 3.401996 3.889003 15 H 1.089064 2.150465 3.399794 3.868006 3.407947 16 H 2.572145 3.950619 4.760465 4.538508 3.417280 17 H 4.457571 5.786267 6.300635 5.669281 4.307143 18 O 4.693816 5.490114 5.246978 4.091771 2.933996 19 C 6.869024 7.815634 7.761916 6.735401 5.601782 20 C 8.194138 9.158100 9.143202 8.149739 7.040788 21 C 9.222892 10.073813 9.902542 8.834951 7.841147 22 C 10.506645 11.376489 11.241221 10.201736 9.211661 23 C 10.873109 11.842181 11.861904 10.904733 9.834385 24 C 10.025269 11.084034 11.246341 10.367751 9.218943 25 C 8.673679 9.745411 9.911588 9.029610 7.853342 26 H 8.122273 9.274536 9.579817 8.788419 7.556319 27 H 10.521328 11.634410 11.905424 11.097445 9.916709 28 H 11.923823 12.893214 12.922721 11.976191 10.916077 29 H 11.323522 12.123105 11.892847 10.815805 9.900616 30 H 9.121325 9.863941 9.545876 8.410034 7.515098 31 H 6.849675 7.653396 7.407407 6.277201 5.259098 32 H 6.061549 7.250922 7.569755 6.782475 5.488683 11 12 13 14 15 11 H 0.000000 12 H 2.476809 0.000000 13 H 4.307309 2.486485 0.000000 14 H 4.971159 4.302469 2.491858 0.000000 15 H 4.302367 4.955469 4.298949 2.472513 0.000000 16 H 3.787887 5.499291 5.822620 4.616513 2.313192 17 H 4.120627 6.413423 7.385567 6.592487 4.391842 18 O 2.121978 4.346761 6.169708 6.537286 5.323305 19 C 4.912551 6.994960 8.679321 8.767205 7.221496 20 C 6.368672 8.392794 10.044976 10.071881 8.467219 21 C 7.090722 8.924161 10.729425 11.013050 9.595821 22 C 8.478915 10.293619 12.061477 12.288779 10.823482 23 C 9.173686 11.115071 12.734210 12.704675 11.056326 24 C 8.637455 10.703498 12.173841 11.908455 10.101964 25 C 7.283410 9.397488 10.858735 10.589882 8.776850 26 H 7.082057 9.270498 10.568211 10.073412 8.113022 27 H 9.396014 11.505430 12.856071 12.408736 10.492911 28 H 10.258490 12.177980 13.786157 13.740183 12.082357 29 H 9.131024 10.814477 12.662015 13.048937 11.701124 30 H 6.704793 8.376655 10.313053 10.836560 9.610149 31 H 4.465936 6.382367 8.257662 8.650747 7.356287 32 H 5.066437 7.340113 8.596798 8.093685 6.112344 16 17 18 19 20 16 H 0.000000 17 H 2.273324 0.000000 18 O 4.150895 3.284425 0.000000 19 C 5.764417 3.945960 2.805074 0.000000 20 C 6.983464 5.014215 4.262220 1.461257 0.000000 21 C 8.211270 6.310686 5.019371 2.462742 1.406146 22 C 9.416672 7.437576 6.400892 3.754462 2.436895 23 C 9.571003 7.506878 7.069075 4.276494 2.816191 24 C 8.549966 6.462227 6.560728 3.790078 2.431320 25 C 7.204086 5.128985 5.226246 2.523925 1.407425 26 H 6.477857 4.398693 5.136330 2.768411 2.167882 27 H 8.915609 6.833583 7.362202 4.669569 3.413584 28 H 10.600345 8.522394 8.154673 5.363746 3.903506 29 H 10.351685 8.414056 7.103223 4.614939 3.418551 30 H 8.329780 6.577037 4.734018 2.650585 2.156408 31 H 6.058496 4.483656 2.414745 1.091332 2.180025 32 H 4.388992 2.326205 3.321562 2.135111 2.825941 21 22 23 24 25 21 C 0.000000 22 C 1.393977 0.000000 23 C 2.416374 1.395948 0.000000 24 C 2.784367 2.415453 1.398743 0.000000 25 C 2.416755 2.793480 2.422155 1.392101 0.000000 26 H 3.408266 3.880804 3.401875 2.145330 1.087415 27 H 3.871891 3.401628 2.157992 1.087527 2.149035 28 H 3.403158 2.158685 1.087319 2.160221 3.406492 29 H 2.152621 1.087384 2.157715 3.403421 3.880855 30 H 1.088676 2.154890 3.402750 3.873041 3.402617 31 H 2.630544 4.023166 4.838117 4.611208 3.469554 32 H 4.203980 5.215430 5.210483 4.180993 2.826028 26 27 28 29 30 26 H 0.000000 27 H 2.462325 0.000000 28 H 4.296234 2.487417 0.000000 29 H 4.968186 4.303385 2.489701 0.000000 30 H 4.308789 4.960564 4.302465 2.478415 0.000000 31 H 3.840890 5.573557 5.904294 4.688913 2.348958 32 H 2.188805 4.647221 6.227371 6.235398 4.684853 31 32 31 H 0.000000 32 H 3.065325 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109204 0.614159 0.405616 2 6 0 -0.298444 0.274078 0.736724 3 6 0 -1.207888 1.439740 0.812263 4 6 0 -2.534937 1.531370 0.540175 5 6 0 -3.541803 0.551634 0.117571 6 6 0 -4.611417 1.049380 -0.654151 7 6 0 -5.622550 0.207065 -1.108075 8 6 0 -5.604096 -1.148386 -0.769826 9 6 0 -4.564338 -1.646676 0.017877 10 6 0 -3.541660 -0.811080 0.467292 11 1 0 -2.740125 -1.201940 1.080391 12 1 0 -4.552853 -2.697493 0.298141 13 1 0 -6.395884 -1.809229 -1.114953 14 1 0 -6.432503 0.609821 -1.711792 15 1 0 -4.633291 2.106642 -0.914496 16 1 0 -2.929384 2.548798 0.586189 17 1 0 -0.706797 2.381768 1.033636 18 8 0 -0.645290 -0.900352 0.927082 19 6 0 2.040081 -0.360382 0.322389 20 6 0 3.458252 -0.212775 0.002585 21 6 0 4.266065 -1.363723 0.000821 22 6 0 5.626220 -1.285309 -0.294136 23 6 0 6.205669 -0.051347 -0.594549 24 6 0 5.413560 1.101489 -0.598080 25 6 0 4.055140 1.024486 -0.303609 26 1 0 3.455682 1.931670 -0.315318 27 1 0 5.859223 2.065244 -0.833192 28 1 0 7.266125 0.013948 -0.825705 29 1 0 6.233564 -2.187261 -0.289879 30 1 0 3.815351 -2.326687 0.234855 31 1 0 1.686948 -1.374242 0.518324 32 1 0 1.353922 1.659440 0.231819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4288418 0.1306573 0.1247337 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.3546446259 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000007 -0.000035 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(RHF) = -726.744890128 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10933519D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466216 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174978293D+00 E2= -0.3121160357D+00 alpha-beta T2 = 0.6122456914D+00 E2= -0.1696289841D+01 beta-beta T2 = 0.1174978293D+00 E2= -0.3121160357D+00 ANorm= 0.1359132573D+01 E2 = -0.2320521912D+01 EUMP2 = -0.72906541204053D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.31D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.31D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.22D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.17D-09 Max=5.78D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.63D-10 Max=1.85D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.51D-10 Max=6.93D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.84D-11 Max=2.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.50D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.29D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023196 -0.000043981 -0.000054819 2 6 0.000089153 0.000029345 0.000065524 3 6 -0.000062505 0.000071726 -0.000097936 4 6 0.000000197 -0.000070151 0.000046085 5 6 -0.000040909 -0.000056056 -0.000094382 6 6 -0.000002324 0.000083302 0.000007930 7 6 0.000074029 -0.000049640 0.000043612 8 6 -0.000070768 0.000053345 -0.000015275 9 6 0.000000715 -0.000016554 0.000027900 10 6 0.000012953 0.000020680 0.000022358 11 1 -0.000008178 0.000006937 -0.000034184 12 1 0.000015128 0.000005111 -0.000008068 13 1 0.000025225 -0.000034485 0.000002689 14 1 -0.000029743 0.000030265 -0.000033276 15 1 0.000006959 -0.000031853 0.000016587 16 1 -0.000009299 0.000001337 0.000009455 17 1 -0.000005043 -0.000005088 0.000018174 18 8 0.000017549 -0.000023176 0.000040112 19 6 0.000009578 0.000016455 0.000037618 20 6 -0.000008521 -0.000009417 -0.000032943 21 6 0.000016758 -0.000032552 0.000026530 22 6 -0.000022085 -0.000003039 -0.000023279 23 6 -0.000004699 0.000006996 -0.000019252 24 6 0.000017179 0.000007948 -0.000026843 25 6 -0.000004320 0.000017567 0.000038018 26 1 -0.000008359 0.000008366 0.000005284 27 1 -0.000011806 -0.000005944 0.000011031 28 1 0.000002514 -0.000003992 0.000013291 29 1 0.000014789 0.000002133 0.000008299 30 1 0.000005616 0.000006778 -0.000007382 31 1 -0.000006770 0.000034376 0.000007922 32 1 0.000010180 -0.000016740 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097936 RMS 0.000033532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149350 RMS 0.000025787 Search for a local minimum. Step number 22 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 DE= -1.33D-06 DEPred=-7.83D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 7.4210D-01 6.2154D-02 Trust test= 1.70D+00 RLast= 2.07D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00127 0.00210 0.00273 0.01315 0.02482 Eigenvalues --- 0.02665 0.02753 0.02753 0.02754 0.02768 Eigenvalues --- 0.02773 0.02778 0.02799 0.02801 0.02808 Eigenvalues --- 0.02822 0.02836 0.02845 0.02859 0.02865 Eigenvalues --- 0.02870 0.02872 0.02879 0.02881 0.02890 Eigenvalues --- 0.02946 0.03184 0.03914 0.04731 0.15625 Eigenvalues --- 0.15831 0.15991 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16036 0.16063 0.16206 0.21724 0.21983 Eigenvalues --- 0.22001 0.22005 0.22014 0.22093 0.22456 Eigenvalues --- 0.23110 0.23558 0.24799 0.24990 0.25330 Eigenvalues --- 0.26718 0.33066 0.33076 0.33160 0.33179 Eigenvalues --- 0.33214 0.33222 0.33232 0.33249 0.33262 Eigenvalues --- 0.33329 0.33547 0.33604 0.34279 0.36152 Eigenvalues --- 0.39761 0.49937 0.50195 0.50270 0.50858 Eigenvalues --- 0.51689 0.53378 0.54081 0.54774 0.55442 Eigenvalues --- 0.55496 0.56211 0.56427 0.56674 0.57072 Eigenvalues --- 0.57139 0.58374 0.58691 1.01098 1.26921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.99256972D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.89407 -3.18044 0.47412 1.06752 -0.25528 Iteration 1 RMS(Cart)= 0.00565574 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80722 0.00001 -0.00028 0.00001 -0.00027 2.80695 R2 2.55161 -0.00002 0.00008 -0.00004 0.00005 2.55166 R3 2.05512 0.00000 -0.00005 0.00006 0.00001 2.05513 R4 2.79754 -0.00012 0.00004 -0.00008 -0.00004 2.79750 R5 2.34191 0.00001 0.00012 0.00003 0.00015 2.34206 R6 2.56578 -0.00002 0.00017 -0.00004 0.00012 2.56590 R7 2.05929 -0.00002 -0.00006 0.00009 0.00002 2.05932 R8 2.77234 -0.00004 -0.00020 0.00000 -0.00019 2.77215 R9 2.06393 -0.00001 0.00000 -0.00001 -0.00002 2.06391 R10 2.66403 0.00005 0.00007 0.00004 0.00011 2.66414 R11 2.65861 -0.00002 0.00015 0.00002 0.00017 2.65877 R12 2.63068 0.00000 0.00004 0.00000 0.00003 2.63071 R13 2.05803 -0.00001 0.00002 -0.00003 -0.00001 2.05802 R14 2.64021 0.00003 -0.00001 0.00000 -0.00001 2.64020 R15 2.05512 -0.00002 -0.00001 -0.00001 -0.00001 2.05511 R16 2.63877 0.00000 0.00005 0.00002 0.00007 2.63884 R17 2.05516 -0.00001 0.00000 -0.00001 -0.00001 2.05515 R18 2.63619 0.00001 -0.00005 0.00001 -0.00004 2.63616 R19 2.05529 -0.00002 0.00003 -0.00005 -0.00001 2.05527 R20 2.04503 0.00002 0.00009 -0.00007 0.00002 2.04505 R21 2.76137 0.00001 -0.00012 0.00002 -0.00010 2.76128 R22 2.06232 0.00000 -0.00002 0.00002 0.00000 2.06232 R23 2.65723 -0.00001 0.00007 0.00000 0.00008 2.65731 R24 2.65965 -0.00001 0.00005 0.00000 0.00005 2.65970 R25 2.63423 0.00002 -0.00001 0.00001 0.00000 2.63424 R26 2.05730 -0.00001 0.00000 -0.00001 -0.00001 2.05729 R27 2.63796 0.00001 0.00003 0.00002 0.00004 2.63800 R28 2.05486 -0.00002 0.00001 -0.00003 -0.00001 2.05484 R29 2.64324 0.00001 0.00001 0.00002 0.00002 2.64326 R30 2.05473 -0.00001 0.00001 -0.00002 -0.00001 2.05472 R31 2.63069 0.00002 0.00001 0.00001 0.00003 2.63072 R32 2.05513 -0.00002 0.00001 -0.00003 -0.00001 2.05511 R33 2.05492 0.00000 0.00000 0.00001 0.00000 2.05492 A1 2.09645 0.00000 0.00012 -0.00001 0.00011 2.09656 A2 2.05883 -0.00001 0.00015 -0.00002 0.00013 2.05896 A3 2.12790 0.00001 -0.00027 0.00002 -0.00025 2.12765 A4 1.99680 0.00007 0.00017 -0.00020 -0.00003 1.99677 A5 2.11343 0.00002 -0.00006 0.00004 -0.00003 2.11340 A6 2.17295 -0.00009 -0.00011 0.00017 0.00006 2.17301 A7 2.26966 -0.00015 0.00058 0.00018 0.00076 2.27042 A8 1.99167 0.00009 -0.00020 -0.00005 -0.00025 1.99141 A9 2.01729 0.00006 -0.00036 -0.00009 -0.00045 2.01684 A10 2.32328 -0.00010 0.00043 0.00031 0.00074 2.32402 A11 1.99042 0.00006 -0.00024 -0.00024 -0.00048 1.98993 A12 1.96750 0.00003 -0.00020 -0.00007 -0.00027 1.96723 A13 2.02932 0.00000 -0.00018 -0.00009 -0.00027 2.02905 A14 2.18363 0.00001 0.00030 0.00015 0.00044 2.18407 A15 2.06934 0.00000 -0.00009 -0.00004 -0.00013 2.06921 A16 2.11292 0.00000 0.00007 0.00003 0.00010 2.11302 A17 2.08159 0.00000 0.00000 -0.00003 -0.00003 2.08156 A18 2.08847 0.00000 -0.00007 0.00000 -0.00007 2.08840 A19 2.09264 0.00000 -0.00003 0.00002 -0.00001 2.09263 A20 2.09195 0.00000 -0.00002 -0.00001 -0.00003 2.09192 A21 2.09847 0.00000 0.00004 -0.00001 0.00003 2.09851 A22 2.08587 0.00000 0.00000 -0.00004 -0.00004 2.08583 A23 2.09794 0.00000 0.00003 0.00001 0.00004 2.09798 A24 2.09936 0.00000 -0.00003 0.00003 0.00001 2.09937 A25 2.11047 0.00001 0.00004 0.00003 0.00008 2.11055 A26 2.09209 0.00000 0.00000 -0.00002 -0.00002 2.09207 A27 2.08056 -0.00001 -0.00005 -0.00001 -0.00006 2.08050 A28 2.09443 0.00001 0.00000 0.00001 0.00001 2.09444 A29 2.08374 -0.00002 -0.00011 -0.00001 -0.00011 2.08363 A30 2.10500 0.00001 0.00011 0.00000 0.00011 2.10511 A31 2.22643 -0.00001 -0.00005 -0.00012 -0.00017 2.22626 A32 2.02235 0.00001 -0.00002 0.00007 0.00004 2.02239 A33 2.03440 0.00000 0.00007 0.00006 0.00012 2.03452 A34 2.06592 0.00001 0.00000 0.00003 0.00003 2.06595 A35 2.15078 -0.00002 0.00005 -0.00006 -0.00002 2.15076 A36 2.06649 0.00001 -0.00005 0.00003 -0.00002 2.06647 A37 2.11154 0.00000 0.00003 -0.00002 0.00000 2.11154 A38 2.07818 0.00000 -0.00004 0.00001 -0.00003 2.07814 A39 2.09347 0.00000 0.00002 0.00001 0.00003 2.09350 A40 2.09472 0.00000 0.00001 0.00000 0.00001 2.09473 A41 2.09151 0.00000 -0.00001 -0.00001 -0.00001 2.09149 A42 2.09696 0.00000 0.00000 0.00000 0.00001 2.09696 A43 2.08752 0.00000 -0.00001 0.00001 -0.00001 2.08751 A44 2.09864 0.00000 0.00000 0.00000 0.00000 2.09864 A45 2.09703 0.00000 0.00001 0.00000 0.00001 2.09704 A46 2.10189 0.00000 0.00002 0.00000 0.00001 2.10190 A47 2.09309 0.00000 0.00001 0.00000 0.00002 2.09311 A48 2.08821 0.00000 -0.00003 0.00000 -0.00003 2.08818 A49 2.10422 0.00000 0.00002 -0.00002 0.00000 2.10422 A50 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09660 A51 2.08232 0.00000 -0.00001 0.00004 0.00003 2.08235 D1 3.12831 0.00001 0.00865 0.00124 0.00989 3.13820 D2 -0.01343 0.00001 0.00784 0.00166 0.00950 -0.00393 D3 -0.01798 0.00001 0.00810 0.00124 0.00934 -0.00864 D4 3.12346 0.00002 0.00728 0.00166 0.00895 3.13241 D5 3.13463 0.00000 -0.00058 -0.00015 -0.00073 3.13389 D6 -0.00772 -0.00001 -0.00171 -0.00048 -0.00218 -0.00990 D7 -0.00208 0.00000 -0.00001 -0.00015 -0.00016 -0.00224 D8 3.13876 -0.00001 -0.00113 -0.00048 -0.00161 3.13715 D9 2.60785 0.00003 -0.00091 0.00137 0.00046 2.60831 D10 -0.42511 0.00000 -0.00117 0.00099 -0.00019 -0.42529 D11 -0.53358 0.00002 -0.00007 0.00094 0.00087 -0.53271 D12 2.71664 -0.00001 -0.00033 0.00055 0.00022 2.71687 D13 0.02941 -0.00004 -0.00066 -0.00045 -0.00111 0.02829 D14 -3.03809 -0.00003 -0.00047 -0.00033 -0.00079 -3.03888 D15 3.06106 -0.00001 -0.00039 -0.00006 -0.00045 3.06062 D16 -0.00643 0.00000 -0.00019 0.00007 -0.00012 -0.00656 D17 -2.63567 0.00000 -0.00346 -0.00143 -0.00489 -2.64056 D18 0.55221 -0.00001 -0.00420 -0.00176 -0.00596 0.54624 D19 0.43256 -0.00001 -0.00366 -0.00156 -0.00522 0.42734 D20 -2.66275 -0.00002 -0.00440 -0.00189 -0.00629 -2.66904 D21 -3.14147 0.00000 -0.00100 0.00010 -0.00091 3.14081 D22 0.02188 -0.00002 -0.00042 -0.00024 -0.00066 0.02122 D23 -0.04298 0.00001 -0.00030 0.00041 0.00010 -0.04288 D24 3.12038 -0.00001 0.00028 0.00007 0.00035 3.12073 D25 3.12763 0.00000 0.00107 0.00003 0.00110 3.12873 D26 -0.02044 -0.00001 0.00155 0.00026 0.00182 -0.01862 D27 0.03329 -0.00001 0.00032 -0.00030 0.00002 0.03330 D28 -3.11478 -0.00001 0.00080 -0.00007 0.00073 -3.11405 D29 0.02910 -0.00001 0.00021 -0.00034 -0.00014 0.02896 D30 -3.12927 0.00001 -0.00043 0.00002 -0.00041 -3.12968 D31 -3.13434 0.00001 -0.00038 0.00000 -0.00039 -3.13472 D32 -0.00953 0.00003 -0.00101 0.00036 -0.00066 -0.01018 D33 -0.00508 0.00001 -0.00012 0.00017 0.00005 -0.00502 D34 3.13282 -0.00001 0.00010 0.00008 0.00018 3.13301 D35 -3.12983 -0.00001 0.00052 -0.00019 0.00033 -3.12950 D36 0.00807 -0.00003 0.00073 -0.00028 0.00046 0.00853 D37 -0.00421 -0.00001 0.00014 -0.00007 0.00007 -0.00414 D38 3.12424 0.00000 0.00006 0.00001 0.00007 3.12431 D39 3.14108 0.00001 -0.00008 0.00002 -0.00006 3.14102 D40 -0.01366 0.00002 -0.00016 0.00010 -0.00006 -0.01372 D41 -0.01029 0.00001 -0.00024 0.00014 -0.00011 -0.01039 D42 3.13786 0.00001 -0.00073 -0.00009 -0.00082 3.13703 D43 -3.13883 0.00000 -0.00016 0.00006 -0.00011 -3.13893 D44 0.00932 0.00001 -0.00065 -0.00017 -0.00082 0.00850 D45 3.11460 -0.00004 -0.00825 -0.00351 -0.01176 3.10285 D46 -0.02694 -0.00004 -0.00828 -0.00354 -0.01183 -0.03877 D47 -0.02623 -0.00004 -0.00711 -0.00319 -0.01030 -0.03653 D48 3.11541 -0.00004 -0.00715 -0.00322 -0.01037 3.10504 D49 -3.13953 0.00000 0.00061 0.00025 0.00086 -3.13867 D50 0.00144 0.00000 0.00029 0.00012 0.00042 0.00186 D51 0.00201 0.00000 0.00065 0.00028 0.00093 0.00294 D52 -3.14020 0.00000 0.00033 0.00016 0.00049 -3.13972 D53 3.13961 0.00000 -0.00057 -0.00023 -0.00079 3.13881 D54 -0.00547 -0.00001 -0.00138 -0.00056 -0.00193 -0.00741 D55 -0.00194 0.00000 -0.00060 -0.00026 -0.00086 -0.00280 D56 3.13617 -0.00001 -0.00141 -0.00059 -0.00200 3.13417 D57 -0.00072 0.00000 -0.00027 -0.00012 -0.00039 -0.00112 D58 3.14131 0.00000 -0.00019 -0.00007 -0.00026 3.14104 D59 3.14149 0.00000 0.00005 0.00000 0.00005 3.14155 D60 0.00034 0.00000 0.00013 0.00005 0.00018 0.00052 D61 -0.00067 0.00000 -0.00017 -0.00006 -0.00022 -0.00090 D62 -3.14099 0.00000 0.00017 0.00007 0.00025 -3.14074 D63 3.14048 0.00000 -0.00024 -0.00011 -0.00035 3.14013 D64 0.00016 0.00000 0.00009 0.00002 0.00012 0.00028 D65 0.00074 0.00000 0.00021 0.00007 0.00028 0.00102 D66 -3.13962 0.00000 0.00050 0.00022 0.00072 -3.13890 D67 3.14106 0.00000 -0.00013 -0.00005 -0.00018 3.14087 D68 0.00069 0.00000 0.00016 0.00010 0.00026 0.00095 D69 0.00059 0.00000 0.00018 0.00009 0.00027 0.00086 D70 -3.13755 0.00000 0.00099 0.00041 0.00140 -3.13615 D71 3.14095 0.00000 -0.00011 -0.00006 -0.00017 3.14078 D72 0.00282 0.00000 0.00070 0.00026 0.00096 0.00378 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.024941 0.001800 NO RMS Displacement 0.005656 0.001200 NO Predicted change in Energy=-3.872101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087858 -0.441613 -0.062236 2 6 0 0.131383 -0.913945 1.345366 3 6 0 1.449922 -0.762134 2.001040 4 6 0 1.757873 -0.544525 3.305447 5 6 0 0.945421 -0.412690 4.519738 6 6 0 1.482091 0.392772 5.544801 7 6 0 0.794835 0.587397 6.739699 8 6 0 -0.431177 -0.048869 6.949559 9 6 0 -0.958794 -0.871536 5.952158 10 6 0 -0.281310 -1.062809 4.747817 11 1 0 -0.692823 -1.704812 3.979943 12 1 0 -1.904883 -1.382449 6.115759 13 1 0 -0.968461 0.093314 7.884361 14 1 0 1.222063 1.221697 7.512897 15 1 0 2.440525 0.885578 5.387977 16 1 0 2.820861 -0.373169 3.488588 17 1 0 2.290590 -0.732483 1.308263 18 8 0 -0.873995 -1.389584 1.892177 19 6 0 -1.057748 -0.529769 -0.771514 20 6 0 -1.284743 -0.110043 -2.152608 21 6 0 -2.551183 -0.336536 -2.720224 22 6 0 -2.826139 0.038853 -4.034248 23 6 0 -1.837705 0.650664 -4.807178 24 6 0 -0.574167 0.884220 -4.254512 25 6 0 -0.298296 0.509664 -2.942420 26 1 0 0.688614 0.704542 -2.529496 27 1 0 0.198951 1.362769 -4.851152 28 1 0 -2.048453 0.945673 -5.832264 29 1 0 -3.811869 -0.145674 -4.454571 30 1 0 -3.322894 -0.813552 -2.118455 31 1 0 -1.909354 -0.967909 -0.248246 32 1 0 0.997394 -0.025103 -0.488832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485374 0.000000 3 C 2.493002 1.480372 0.000000 4 C 3.760429 2.573686 1.357816 0.000000 5 C 4.661624 3.315200 2.592387 1.466956 0.000000 6 C 5.837717 4.600780 3.727343 2.443213 1.409801 7 C 6.915562 5.638531 4.970439 3.742028 2.439483 8 C 7.041940 5.698405 5.341828 4.279856 2.816278 9 C 6.119906 4.734218 4.628738 3.806875 2.426604 10 C 4.864029 3.430619 3.260728 2.550944 1.406963 11 H 4.306315 2.871547 3.065298 2.794122 2.155180 12 H 6.559254 5.207929 5.345130 4.692094 3.407631 13 H 8.034324 6.706913 6.418242 5.367140 3.903803 14 H 7.838090 6.617325 5.862429 4.594483 3.421513 15 H 6.082870 4.991306 3.894560 2.616896 2.162099 16 H 4.481333 3.481255 2.059992 1.092176 2.140585 17 H 2.610536 2.167137 1.089744 2.075538 3.496472 18 O 2.375614 1.239362 2.409592 3.104543 3.341957 19 C 1.350281 2.458211 3.745591 4.954749 5.658952 20 C 2.522623 3.858431 5.015616 6.263916 7.041692 21 C 3.747063 4.904954 6.203250 7.410798 8.040466 22 C 4.949656 6.212487 7.439823 8.673212 9.359445 23 C 5.235965 6.646736 7.691314 8.953844 9.791213 24 C 4.446492 5.923667 6.777857 8.039447 8.998810 25 C 3.057695 4.538325 5.395510 6.661455 7.621113 26 H 2.786028 4.236103 4.822498 6.062181 7.141838 27 H 5.118774 6.601880 7.282353 8.520452 9.566768 28 H 6.307266 7.728404 8.747335 10.010323 10.861509 29 H 5.881161 7.055405 8.351130 9.560281 10.160774 30 H 3.999951 4.892868 6.304970 7.436752 7.902203 31 H 2.073751 2.589810 4.048007 5.124113 5.584951 32 H 1.087529 2.214565 2.635803 3.904444 5.023813 6 7 8 9 10 6 C 0.000000 7 C 1.392113 0.000000 8 C 2.414329 1.397133 0.000000 9 C 2.778909 2.413280 1.396413 0.000000 10 C 2.421463 2.801582 2.428622 1.394994 0.000000 11 H 3.402776 3.883760 3.410165 2.157480 1.082192 12 H 3.866393 3.399716 2.155335 1.087603 2.146957 13 H 3.401238 2.159533 1.087540 2.159730 3.412727 14 H 2.151309 1.087518 2.159835 3.402009 3.889057 15 H 1.089058 2.150432 3.399764 3.867960 3.407991 16 H 2.570405 3.949327 4.760172 4.539090 3.418292 17 H 4.457368 5.786179 6.300759 5.669533 4.307472 18 O 4.697829 5.494717 5.250783 4.093777 2.934747 19 C 6.870057 7.816549 7.761367 6.733079 5.599106 20 C 8.195016 9.158831 9.142306 8.146984 7.037790 21 C 9.225498 10.076687 9.903630 8.833580 7.839096 22 C 10.509247 11.379379 11.242222 10.200200 9.209477 23 C 10.874328 11.843337 11.861220 10.901967 9.831392 24 C 10.024782 11.083093 11.243768 10.363722 9.215129 25 C 8.672736 9.743942 9.908626 9.025380 7.849376 26 H 8.119180 9.270544 9.574657 8.782735 7.551395 27 H 10.519656 11.632029 11.901536 11.092520 9.912329 28 H 11.925101 12.894452 12.922063 11.973396 10.913061 29 H 11.327108 12.127275 11.895068 10.815125 9.898986 30 H 9.125162 9.868396 9.548594 8.409942 7.513924 31 H 6.849288 7.652646 7.405271 6.273585 5.255490 32 H 6.067477 7.257262 7.574368 6.784503 5.489482 11 12 13 14 15 11 H 0.000000 12 H 2.476836 0.000000 13 H 4.307401 2.486506 0.000000 14 H 4.971217 4.302483 2.491913 0.000000 15 H 4.302388 4.955419 4.298930 2.472430 0.000000 16 H 3.789548 5.500302 5.822318 4.614630 2.310146 17 H 4.121172 6.413772 7.385690 6.592272 4.391432 18 O 2.119189 4.347577 6.173668 6.542533 5.327572 19 C 4.908181 6.991368 8.678730 8.769072 7.223603 20 C 6.364105 8.388652 10.044009 10.073708 8.469316 21 C 7.086460 8.921111 10.730657 11.017361 9.599669 22 C 8.474589 10.290357 12.062635 12.293234 10.827419 23 C 9.169106 11.110743 12.733474 12.707183 11.058916 24 C 8.632695 10.698183 12.171000 11.908495 10.102771 25 C 7.278645 9.392115 10.855489 10.589246 8.777128 26 H 7.077158 9.264027 10.562571 10.069840 8.111002 27 H 9.391142 11.499368 12.851756 12.407109 10.492480 28 H 10.253888 12.173579 13.785452 13.742845 12.085046 29 H 9.126905 10.811942 12.664570 13.054902 11.706053 30 H 6.700902 8.374765 10.316108 10.842593 9.615122 31 H 4.461004 6.377494 8.255348 8.650751 7.356893 32 H 5.064406 7.340724 8.601684 8.101399 6.119548 16 17 18 19 20 16 H 0.000000 17 H 2.272469 0.000000 18 O 4.151336 3.284408 0.000000 19 C 5.763384 3.946888 2.805048 0.000000 20 C 6.981999 5.014784 4.262185 1.461204 0.000000 21 C 8.210332 6.310962 5.019572 2.462755 1.406186 22 C 9.415488 7.437626 6.401078 3.754460 2.436932 23 C 9.569232 7.506965 7.069137 4.276487 2.816236 24 C 8.547681 6.462587 6.560630 3.790052 2.431354 25 C 7.201833 5.129675 5.226078 2.523890 1.407451 26 H 6.474973 4.399973 5.135981 2.768358 2.167887 27 H 8.912865 6.833990 7.362006 4.669522 3.413600 28 H 10.598483 8.522360 8.154738 5.363732 3.903544 29 H 10.350780 8.413953 7.103494 4.614935 3.418577 30 H 8.329381 6.577246 4.734352 2.650598 2.156420 31 H 6.057440 4.485273 2.414785 1.091333 2.180060 32 H 4.389312 2.324283 3.321612 2.134995 2.825511 21 22 23 24 25 21 C 0.000000 22 C 1.393978 0.000000 23 C 2.416401 1.395971 0.000000 24 C 2.784399 2.415479 1.398755 0.000000 25 C 2.416801 2.793517 2.422185 1.392115 0.000000 26 H 3.408300 3.880838 3.401915 2.145363 1.087417 27 H 3.871915 3.401654 2.158006 1.087519 2.149023 28 H 3.403174 2.158699 1.087312 2.160230 3.406516 29 H 2.152607 1.087376 2.157733 3.403442 3.880884 30 H 1.088672 2.154906 3.402785 3.873070 3.402647 31 H 2.630827 4.023415 4.838261 4.611211 3.469481 32 H 4.203391 5.214735 5.209851 4.180552 2.825753 26 27 28 29 30 26 H 0.000000 27 H 2.462340 0.000000 28 H 4.296272 2.487443 0.000000 29 H 4.968212 4.303411 2.489721 0.000000 30 H 4.308801 4.960584 4.302493 2.478426 0.000000 31 H 3.840655 5.573486 5.904439 4.689222 2.349384 32 H 2.189072 4.646884 6.226704 6.234631 4.684251 31 32 31 H 0.000000 32 H 3.065280 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110214 0.614094 0.412722 2 6 0 -0.297620 0.273643 0.742011 3 6 0 -1.207862 1.438855 0.814405 4 6 0 -2.534670 1.530205 0.540725 5 6 0 -3.541620 0.551000 0.117440 6 6 0 -4.613271 1.050589 -0.650357 7 6 0 -5.624421 0.209033 -1.105701 8 6 0 -5.603879 -1.147741 -0.772947 9 6 0 -4.562038 -1.648040 0.010787 10 6 0 -3.539434 -0.813194 0.461699 11 1 0 -2.736679 -1.205431 1.072334 12 1 0 -4.548845 -2.699966 0.286754 13 1 0 -6.395535 -1.808089 -1.119305 14 1 0 -6.436092 0.613437 -1.705987 15 1 0 -4.636632 2.108781 -0.906738 16 1 0 -2.928740 2.547821 0.585618 17 1 0 -0.707463 2.381347 1.035430 18 8 0 -0.644119 -0.900855 0.933089 19 6 0 2.039622 -0.361132 0.321108 20 6 0 3.457540 -0.212907 0.000706 21 6 0 4.266932 -1.362792 0.003413 22 6 0 5.627182 -1.283544 -0.290891 23 6 0 6.205092 -0.049884 -0.595587 24 6 0 5.411275 1.101764 -0.604307 25 6 0 4.052760 1.023955 -0.310424 26 1 0 3.451684 1.929986 -0.327482 27 1 0 5.855566 2.065157 -0.843422 28 1 0 7.265562 0.016012 -0.826470 29 1 0 6.235774 -2.184620 -0.282902 30 1 0 3.817417 -2.325483 0.240837 31 1 0 1.685622 -1.375789 0.511271 32 1 0 1.356502 1.660250 0.246532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4275045 0.1306634 0.1247514 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.3294283340 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 -0.000034 -0.000061 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744881924 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10890413D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466102 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175031677D+00 E2= -0.3121206235D+00 alpha-beta T2 = 0.6122541467D+00 E2= -0.1696290686D+01 beta-beta T2 = 0.1175031677D+00 E2= -0.3121206235D+00 ANorm= 0.1359139611D+01 E2 = -0.2320531933D+01 EUMP2 = -0.72906541385659D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=1.31D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.86D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.09D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.17D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.58D-10 Max=1.82D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-10 Max=6.85D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.76D-11 Max=2.60D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.45D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.28D-11 Max=3.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028319 -0.000019386 -0.000133959 2 6 0.000048423 -0.000025673 0.000179972 3 6 -0.000045804 0.000054036 -0.000127561 4 6 -0.000001406 -0.000078929 0.000028537 5 6 -0.000077328 -0.000042842 -0.000060336 6 6 -0.000032114 0.000095892 0.000000876 7 6 0.000087929 -0.000080316 0.000033755 8 6 -0.000074422 0.000054048 -0.000039904 9 6 0.000013904 -0.000005557 0.000035609 10 6 0.000063040 0.000010239 0.000028536 11 1 -0.000022083 0.000023140 -0.000035446 12 1 0.000011491 -0.000000932 -0.000003759 13 1 0.000026780 -0.000038243 0.000008136 14 1 -0.000035902 0.000043352 -0.000033733 15 1 0.000013028 -0.000034900 0.000020135 16 1 -0.000005268 -0.000003587 0.000019017 17 1 -0.000013092 -0.000012440 0.000019528 18 8 0.000060563 0.000033396 -0.000001980 19 6 0.000031101 -0.000021777 0.000067242 20 6 -0.000026770 -0.000001209 -0.000087299 21 6 0.000047887 -0.000033493 0.000031765 22 6 -0.000004927 0.000001435 -0.000022597 23 6 -0.000002413 0.000001235 0.000002282 24 6 0.000006237 -0.000000404 -0.000020002 25 6 -0.000024666 0.000017243 0.000047796 26 1 -0.000009397 0.000010324 0.000006468 27 1 -0.000009861 -0.000002649 0.000006282 28 1 0.000002020 -0.000003007 0.000008948 29 1 0.000010255 0.000002090 0.000004890 30 1 0.000001323 0.000006253 -0.000007824 31 1 -0.000011121 0.000047923 0.000007968 32 1 0.000000914 0.000004739 0.000016659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179972 RMS 0.000043224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143280 RMS 0.000026712 Search for a local minimum. Step number 23 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 DE= -1.82D-06 DEPred=-3.87D-07 R= 4.69D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 7.4210D-01 9.5399D-02 Trust test= 4.69D+00 RLast= 3.18D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00073 0.00154 0.00246 0.01216 0.02541 Eigenvalues --- 0.02665 0.02753 0.02753 0.02759 0.02773 Eigenvalues --- 0.02776 0.02781 0.02799 0.02801 0.02808 Eigenvalues --- 0.02836 0.02836 0.02846 0.02859 0.02865 Eigenvalues --- 0.02870 0.02872 0.02879 0.02881 0.02888 Eigenvalues --- 0.02952 0.03213 0.04333 0.04805 0.15644 Eigenvalues --- 0.15874 0.15989 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16032 0.16073 0.16197 0.21681 0.21992 Eigenvalues --- 0.22001 0.22005 0.22021 0.22099 0.22638 Eigenvalues --- 0.23113 0.23596 0.24771 0.24902 0.25212 Eigenvalues --- 0.26030 0.33067 0.33101 0.33160 0.33179 Eigenvalues --- 0.33215 0.33223 0.33233 0.33249 0.33262 Eigenvalues --- 0.33333 0.33548 0.33602 0.34282 0.35896 Eigenvalues --- 0.39594 0.49947 0.50197 0.50282 0.50871 Eigenvalues --- 0.52150 0.53422 0.54123 0.54843 0.55471 Eigenvalues --- 0.55587 0.56223 0.56382 0.56707 0.57073 Eigenvalues --- 0.57142 0.57732 0.59847 1.02080 1.21265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.60490258D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45662 -1.38790 -0.30407 0.20504 0.03030 Iteration 1 RMS(Cart)= 0.01281800 RMS(Int)= 0.00004487 Iteration 2 RMS(Cart)= 0.00008248 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80695 0.00007 -0.00038 0.00006 -0.00032 2.80663 R2 2.55166 -0.00003 0.00006 0.00000 0.00006 2.55172 R3 2.05513 0.00000 0.00002 -0.00003 -0.00001 2.05512 R4 2.79750 -0.00013 -0.00011 -0.00008 -0.00019 2.79730 R5 2.34206 -0.00006 0.00022 -0.00001 0.00021 2.34227 R6 2.56590 -0.00002 0.00020 0.00007 0.00028 2.56618 R7 2.05932 -0.00002 0.00003 -0.00004 -0.00002 2.05930 R8 2.77215 -0.00002 -0.00030 -0.00005 -0.00035 2.77180 R9 2.06391 0.00000 -0.00003 0.00001 -0.00002 2.06390 R10 2.66414 0.00003 0.00019 0.00003 0.00022 2.66436 R11 2.65877 -0.00005 0.00025 0.00001 0.00026 2.65903 R12 2.63071 -0.00002 0.00004 -0.00002 0.00002 2.63073 R13 2.05802 -0.00001 -0.00002 0.00000 -0.00002 2.05800 R14 2.64020 0.00002 -0.00001 0.00000 -0.00001 2.64019 R15 2.05511 -0.00001 -0.00002 0.00000 -0.00002 2.05509 R16 2.63884 -0.00002 0.00009 0.00000 0.00010 2.63893 R17 2.05515 -0.00001 -0.00002 -0.00001 -0.00002 2.05513 R18 2.63616 0.00000 -0.00005 -0.00001 -0.00006 2.63610 R19 2.05527 -0.00001 -0.00002 0.00001 -0.00001 2.05526 R20 2.04505 0.00002 0.00003 0.00003 0.00006 2.04510 R21 2.76128 0.00003 -0.00014 0.00003 -0.00011 2.76116 R22 2.06232 -0.00001 0.00000 -0.00001 -0.00001 2.06231 R23 2.65731 -0.00004 0.00010 -0.00002 0.00008 2.65739 R24 2.65970 -0.00004 0.00007 -0.00002 0.00005 2.65975 R25 2.63424 0.00001 0.00001 0.00001 0.00001 2.63425 R26 2.05729 -0.00001 -0.00001 0.00000 -0.00002 2.05728 R27 2.63800 -0.00001 0.00006 0.00000 0.00007 2.63807 R28 2.05484 -0.00001 -0.00003 0.00000 -0.00002 2.05482 R29 2.64326 -0.00001 0.00003 0.00000 0.00003 2.64329 R30 2.05472 -0.00001 -0.00002 0.00000 -0.00002 2.05470 R31 2.63072 0.00001 0.00004 0.00001 0.00005 2.63076 R32 2.05511 -0.00001 -0.00003 0.00000 -0.00002 2.05509 R33 2.05492 0.00000 0.00000 -0.00001 0.00000 2.05492 A1 2.09656 -0.00001 0.00017 0.00002 0.00019 2.09676 A2 2.05896 -0.00001 0.00017 0.00001 0.00018 2.05914 A3 2.12765 0.00002 -0.00035 -0.00003 -0.00038 2.12727 A4 1.99677 0.00006 -0.00001 0.00001 0.00000 1.99678 A5 2.11340 0.00000 -0.00006 -0.00011 -0.00017 2.11323 A6 2.17301 -0.00006 0.00007 0.00010 0.00017 2.17318 A7 2.27042 -0.00014 0.00116 0.00021 0.00137 2.27179 A8 1.99141 0.00008 -0.00038 -0.00008 -0.00046 1.99095 A9 2.01684 0.00007 -0.00068 -0.00009 -0.00077 2.01607 A10 2.32402 -0.00007 0.00120 0.00027 0.00147 2.32550 A11 1.98993 0.00006 -0.00075 -0.00011 -0.00086 1.98907 A12 1.96723 0.00002 -0.00048 -0.00016 -0.00064 1.96659 A13 2.02905 -0.00001 -0.00050 -0.00006 -0.00057 2.02848 A14 2.18407 0.00001 0.00079 0.00009 0.00088 2.18495 A15 2.06921 0.00000 -0.00022 -0.00002 -0.00024 2.06898 A16 2.11302 0.00000 0.00016 0.00002 0.00018 2.11320 A17 2.08156 0.00000 -0.00004 0.00000 -0.00005 2.08151 A18 2.08840 0.00000 -0.00012 -0.00001 -0.00013 2.08827 A19 2.09263 0.00000 -0.00001 0.00001 -0.00001 2.09262 A20 2.09192 0.00000 -0.00004 0.00000 -0.00005 2.09187 A21 2.09851 0.00000 0.00005 0.00000 0.00006 2.09856 A22 2.08583 0.00000 -0.00007 -0.00001 -0.00009 2.08575 A23 2.09798 0.00000 0.00006 0.00000 0.00006 2.09804 A24 2.09937 0.00000 0.00001 0.00001 0.00003 2.09940 A25 2.11055 0.00000 0.00013 0.00002 0.00015 2.11069 A26 2.09207 0.00000 -0.00003 0.00000 -0.00002 2.09205 A27 2.08050 -0.00001 -0.00010 -0.00002 -0.00012 2.08037 A28 2.09444 0.00001 0.00002 0.00000 0.00002 2.09446 A29 2.08363 -0.00001 -0.00020 -0.00002 -0.00022 2.08341 A30 2.10511 0.00000 0.00019 0.00002 0.00020 2.10531 A31 2.22626 -0.00001 -0.00025 -0.00011 -0.00036 2.22591 A32 2.02239 0.00001 0.00007 0.00006 0.00012 2.02252 A33 2.03452 0.00000 0.00017 0.00005 0.00022 2.03475 A34 2.06595 0.00001 0.00005 0.00005 0.00010 2.06605 A35 2.15076 -0.00003 -0.00003 -0.00007 -0.00011 2.15066 A36 2.06647 0.00002 -0.00002 0.00002 0.00001 2.06648 A37 2.11154 0.00000 0.00000 -0.00002 -0.00002 2.11152 A38 2.07814 0.00001 -0.00004 0.00001 -0.00003 2.07812 A39 2.09350 0.00000 0.00004 0.00001 0.00005 2.09355 A40 2.09473 0.00000 0.00001 0.00000 0.00001 2.09474 A41 2.09149 0.00000 -0.00002 0.00000 -0.00002 2.09147 A42 2.09696 0.00000 0.00001 0.00000 0.00001 2.09697 A43 2.08751 0.00000 -0.00001 0.00001 0.00000 2.08751 A44 2.09864 0.00000 0.00000 0.00000 -0.00001 2.09863 A45 2.09704 0.00000 0.00001 0.00000 0.00001 2.09704 A46 2.10190 -0.00001 0.00001 -0.00001 0.00000 2.10190 A47 2.09311 0.00000 0.00002 0.00000 0.00003 2.09313 A48 2.08818 0.00000 -0.00004 0.00001 -0.00003 2.08815 A49 2.10422 0.00000 0.00000 0.00000 -0.00001 2.10421 A50 2.09660 0.00000 -0.00005 -0.00004 -0.00009 2.09652 A51 2.08235 0.00000 0.00005 0.00004 0.00008 2.08243 D1 3.13820 -0.00003 0.01371 0.00223 0.01594 -3.12904 D2 -0.00393 -0.00002 0.01329 0.00206 0.01535 0.01142 D3 -0.00864 -0.00002 0.01296 0.00230 0.01526 0.00662 D4 3.13241 -0.00001 0.01254 0.00214 0.01467 -3.13610 D5 3.13389 0.00000 -0.00104 -0.00019 -0.00123 3.13266 D6 -0.00990 0.00000 -0.00313 -0.00090 -0.00403 -0.01394 D7 -0.00224 0.00000 -0.00026 -0.00027 -0.00053 -0.00277 D8 3.13715 -0.00001 -0.00235 -0.00098 -0.00333 3.13382 D9 2.60831 0.00003 0.00049 0.00007 0.00056 2.60887 D10 -0.42529 0.00000 -0.00071 -0.00036 -0.00107 -0.42637 D11 -0.53271 0.00001 0.00093 0.00024 0.00117 -0.53154 D12 2.71687 -0.00001 -0.00028 -0.00018 -0.00046 2.71641 D13 0.02829 -0.00003 -0.00216 -0.00016 -0.00232 0.02597 D14 -3.03888 -0.00002 -0.00146 -0.00026 -0.00172 -3.04060 D15 3.06062 0.00000 -0.00092 0.00026 -0.00065 3.05996 D16 -0.00656 0.00001 -0.00022 0.00017 -0.00005 -0.00661 D17 -2.64056 0.00001 -0.00750 -0.00199 -0.00949 -2.65005 D18 0.54624 0.00001 -0.00923 -0.00226 -0.01149 0.53475 D19 0.42734 0.00000 -0.00821 -0.00189 -0.01010 0.41724 D20 -2.66904 0.00000 -0.00994 -0.00216 -0.01210 -2.68114 D21 3.14081 0.00001 -0.00138 0.00011 -0.00128 3.13953 D22 0.02122 -0.00001 -0.00119 -0.00021 -0.00140 0.01982 D23 -0.04288 0.00001 0.00025 0.00036 0.00061 -0.04226 D24 3.12073 -0.00001 0.00045 0.00004 0.00049 3.12122 D25 3.12873 -0.00001 0.00168 0.00000 0.00169 3.13042 D26 -0.01862 -0.00002 0.00275 0.00014 0.00288 -0.01574 D27 0.03330 -0.00001 -0.00008 -0.00027 -0.00035 0.03296 D28 -3.11405 -0.00002 0.00099 -0.00014 0.00085 -3.11321 D29 0.02896 -0.00001 -0.00031 -0.00030 -0.00061 0.02836 D30 -3.12968 0.00002 -0.00050 0.00006 -0.00044 -3.13012 D31 -3.13472 0.00001 -0.00050 0.00002 -0.00048 -3.13520 D32 -0.01018 0.00004 -0.00069 0.00037 -0.00031 -0.01049 D33 -0.00502 0.00001 0.00019 0.00014 0.00033 -0.00470 D34 3.13301 -0.00001 0.00016 0.00000 0.00016 3.13316 D35 -3.12950 -0.00002 0.00037 -0.00022 0.00016 -3.12934 D36 0.00853 -0.00004 0.00035 -0.00036 -0.00001 0.00852 D37 -0.00414 -0.00001 -0.00001 -0.00005 -0.00006 -0.00421 D38 3.12431 0.00000 0.00007 0.00000 0.00007 3.12438 D39 3.14102 0.00001 0.00002 0.00009 0.00011 3.14112 D40 -0.01372 0.00002 0.00009 0.00014 0.00024 -0.01348 D41 -0.01039 0.00001 -0.00005 0.00012 0.00007 -0.01032 D42 3.13703 0.00002 -0.00112 -0.00001 -0.00113 3.13590 D43 -3.13893 0.00001 -0.00012 0.00007 -0.00006 -3.13899 D44 0.00850 0.00001 -0.00120 -0.00007 -0.00126 0.00723 D45 3.10285 -0.00006 -0.01707 -0.00680 -0.02388 3.07897 D46 -0.03877 -0.00006 -0.01718 -0.00686 -0.02404 -0.06281 D47 -0.03653 -0.00005 -0.01497 -0.00609 -0.02106 -0.05759 D48 3.10504 -0.00005 -0.01508 -0.00615 -0.02123 3.08382 D49 -3.13867 0.00000 0.00125 0.00047 0.00171 -3.13696 D50 0.00186 0.00000 0.00061 0.00023 0.00084 0.00269 D51 0.00294 0.00000 0.00135 0.00052 0.00187 0.00481 D52 -3.13972 0.00000 0.00071 0.00029 0.00099 -3.13872 D53 3.13881 0.00000 -0.00115 -0.00043 -0.00157 3.13724 D54 -0.00741 -0.00001 -0.00280 -0.00106 -0.00386 -0.01127 D55 -0.00280 0.00000 -0.00125 -0.00049 -0.00174 -0.00454 D56 3.13417 -0.00001 -0.00291 -0.00112 -0.00403 3.13014 D57 -0.00112 0.00000 -0.00057 -0.00023 -0.00080 -0.00192 D58 3.14104 0.00000 -0.00038 -0.00014 -0.00053 3.14051 D59 3.14155 0.00000 0.00007 0.00001 0.00008 -3.14155 D60 0.00052 0.00000 0.00026 0.00009 0.00036 0.00088 D61 -0.00090 0.00000 -0.00032 -0.00011 -0.00043 -0.00133 D62 -3.14074 0.00000 0.00035 0.00013 0.00049 -3.14026 D63 3.14013 0.00000 -0.00051 -0.00020 -0.00071 3.13942 D64 0.00028 0.00000 0.00017 0.00005 0.00021 0.00049 D65 0.00102 0.00000 0.00041 0.00015 0.00056 0.00158 D66 -3.13890 0.00000 0.00105 0.00043 0.00148 -3.13742 D67 3.14087 0.00000 -0.00027 -0.00010 -0.00036 3.14051 D68 0.00095 0.00000 0.00038 0.00018 0.00056 0.00151 D69 0.00086 0.00000 0.00039 0.00016 0.00055 0.00141 D70 -3.13615 0.00001 0.00203 0.00079 0.00282 -3.13333 D71 3.14078 0.00000 -0.00025 -0.00012 -0.00037 3.14041 D72 0.00378 0.00000 0.00139 0.00051 0.00190 0.00568 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.053747 0.001800 NO RMS Displacement 0.012821 0.001200 NO Predicted change in Energy=-1.587279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089155 -0.453357 -0.065270 2 6 0 0.132131 -0.923208 1.342999 3 6 0 1.449058 -0.765891 2.000382 4 6 0 1.756149 -0.545679 3.304706 5 6 0 0.944848 -0.412463 4.519392 6 6 0 1.487852 0.385934 5.546803 7 6 0 0.802166 0.582987 6.742214 8 6 0 -0.429315 -0.043277 6.950091 9 6 0 -0.963637 -0.858747 5.950281 10 6 0 -0.287613 -1.052630 4.745571 11 1 0 -0.703806 -1.689861 3.976205 12 1 0 -1.914142 -1.361924 6.112211 13 1 0 -0.965572 0.100875 7.885169 14 1 0 1.234736 1.211431 7.517204 15 1 0 2.450296 0.871312 5.391462 16 1 0 2.818928 -0.372263 3.487070 17 1 0 2.290446 -0.735629 1.308518 18 8 0 -0.872831 -1.400804 1.889122 19 6 0 -1.059824 -0.529430 -0.770543 20 6 0 -1.286375 -0.108401 -2.151251 21 6 0 -2.548033 -0.347536 -2.724409 22 6 0 -2.821501 0.026678 -4.039087 23 6 0 -1.836697 0.650817 -4.806838 24 6 0 -0.578455 0.898328 -4.248159 25 6 0 -0.304003 0.524833 -2.935439 26 1 0 0.677803 0.732984 -2.516868 27 1 0 0.191334 1.387734 -4.840255 28 1 0 -2.046471 0.945347 -5.832249 29 1 0 -3.803313 -0.168155 -4.463875 30 1 0 -3.316838 -0.834231 -2.126702 31 1 0 -1.913813 -0.960030 -0.244918 32 1 0 1.001725 -0.047803 -0.495909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485203 0.000000 3 C 2.492776 1.480270 0.000000 4 C 3.760868 2.574541 1.357962 0.000000 5 C 4.664012 3.318259 2.593174 1.466771 0.000000 6 C 5.844324 4.606930 3.728982 2.442720 1.409916 7 C 6.922733 5.645272 4.972214 3.741715 2.439716 8 C 7.046437 5.703419 5.343227 4.279894 2.816545 9 C 6.120422 4.736234 4.629408 3.807140 2.426711 10 C 4.862641 3.430807 3.261029 2.551481 1.407100 11 H 4.300145 2.867110 3.064705 2.794896 2.155194 12 H 6.557435 5.208175 5.345419 4.692480 3.407693 13 H 8.039222 6.712204 6.419691 5.367162 3.904059 14 H 7.847152 6.625197 5.864389 4.593957 3.421688 15 H 6.091441 4.998425 3.896452 2.616152 2.162165 16 H 4.480776 3.481302 2.059546 1.092167 2.139972 17 H 2.610106 2.166726 1.089736 2.075168 3.496395 18 O 2.375440 1.239474 2.409701 3.105906 3.346505 19 C 1.350314 2.458226 3.745454 4.953546 5.658250 20 C 2.522379 3.858218 5.015071 6.262238 7.040475 21 C 3.746596 4.904944 6.202854 7.410497 8.042206 22 C 4.949098 6.212332 7.439154 8.672587 9.360864 23 C 5.235511 6.646377 7.690350 8.951944 9.790103 24 C 4.446270 5.923172 6.776776 8.036249 8.994919 25 C 3.057663 4.537848 5.394583 6.658051 7.616604 26 H 2.786439 4.235481 4.821515 6.057106 7.133885 27 H 5.118647 6.601256 7.281091 8.516286 9.560935 28 H 6.306768 7.728000 8.746266 10.008348 10.860392 29 H 5.880508 7.055325 8.350527 9.560387 10.163848 30 H 3.999419 4.893069 6.304859 7.437651 7.906353 31 H 2.073854 2.590119 4.048204 5.122513 5.583047 32 H 1.087524 2.214523 2.635760 3.906625 5.028863 6 7 8 9 10 6 C 0.000000 7 C 1.392122 0.000000 8 C 2.414326 1.397127 0.000000 9 C 2.778817 2.413258 1.396464 0.000000 10 C 2.421511 2.801686 2.428741 1.394964 0.000000 11 H 3.402803 3.883889 3.410364 2.157600 1.082222 12 H 3.866297 3.399692 2.155361 1.087597 2.146849 13 H 3.401250 2.159554 1.087530 2.159785 3.412811 14 H 2.151278 1.087506 2.159855 3.402018 3.889148 15 H 1.089046 2.150348 3.399700 3.867858 3.408060 16 H 2.566929 3.946618 4.759394 4.540030 3.420135 17 H 4.457030 5.786085 6.301095 5.670112 4.308156 18 O 4.705729 5.503957 5.258612 4.098181 2.936496 19 C 6.872947 7.819590 7.761577 6.729575 5.594422 20 C 8.197605 9.161536 9.141839 8.142604 7.032443 21 C 9.232513 10.084972 9.908456 8.833000 7.836278 22 C 10.516124 11.387576 11.246754 10.199172 9.206286 23 C 10.877530 11.846890 11.861192 10.897552 9.825982 24 C 10.023644 11.081238 11.238757 10.355861 9.207497 25 C 8.670552 9.740840 9.902634 9.016953 7.841338 26 H 8.111683 9.261131 9.563033 8.770436 7.540787 27 H 10.515490 11.626449 11.893076 11.082252 9.903173 28 H 11.928420 12.898184 12.922105 11.968931 10.907602 29 H 11.336539 12.138825 11.902860 10.816438 9.897290 30 H 9.135454 9.880909 9.557801 8.412836 7.513457 31 H 6.850326 7.653591 7.403534 6.268459 5.249579 32 H 6.077731 7.268298 7.582270 6.787757 5.490464 11 12 13 14 15 11 H 0.000000 12 H 2.476888 0.000000 13 H 4.307582 2.486554 0.000000 14 H 4.971330 4.302510 2.492004 0.000000 15 H 4.302432 4.955314 4.298872 2.472256 0.000000 16 H 3.792753 5.502067 5.821475 4.610828 2.304143 17 H 4.122215 6.414535 7.386049 6.591915 4.390699 18 O 2.113774 4.349750 6.181927 6.552932 5.335923 19 C 4.899485 6.985356 8.679142 8.773959 7.228646 20 C 6.355007 8.381540 10.043726 10.078541 8.474377 21 C 7.078222 8.917211 10.736312 11.028616 9.609175 22 C 8.466170 10.285930 12.068051 12.304656 10.836997 23 C 9.159915 11.103276 12.733748 12.713379 11.064911 24 C 8.622911 10.687846 12.165666 11.908378 10.104274 25 C 7.268806 9.381491 10.849100 10.587582 8.777442 26 H 7.066754 9.250287 10.550005 10.060899 8.105710 27 H 9.380982 11.486956 12.842541 12.402684 10.490836 28 H 10.244649 12.165982 13.785827 13.749365 12.091240 29 H 9.119072 10.809609 12.673754 13.070251 11.718182 30 H 6.693691 8.374108 10.326685 10.858475 9.627642 31 H 4.451364 6.369819 8.253665 8.653273 7.359894 32 H 5.060138 7.341420 8.610159 8.114799 6.132232 16 17 18 19 20 16 H 0.000000 17 H 2.270995 0.000000 18 O 4.152158 3.284186 0.000000 19 C 5.761656 3.948331 2.805008 0.000000 20 C 6.979527 5.015681 4.262151 1.461145 0.000000 21 C 8.208980 6.310784 5.019994 2.462813 1.406228 22 C 9.413640 7.437068 6.401458 3.754483 2.436962 23 C 9.566109 7.506872 7.069233 4.276470 2.816276 24 C 8.543441 6.463518 6.560402 3.789990 2.431394 25 C 7.197646 5.131384 5.225708 2.523790 1.407477 26 H 6.469409 4.403523 5.135198 2.768156 2.167856 27 H 8.907648 6.835375 7.361583 4.669419 3.413618 28 H 10.595184 8.522035 8.154840 5.363703 3.903573 29 H 10.349554 8.412874 7.104063 4.614971 3.418593 30 H 8.329194 6.576632 4.735083 2.650695 2.156435 31 H 6.055744 4.487684 2.414963 1.091328 2.180151 32 H 4.389946 2.321609 3.321587 2.134799 2.824752 21 22 23 24 25 21 C 0.000000 22 C 1.393986 0.000000 23 C 2.416447 1.396005 0.000000 24 C 2.784462 2.415521 1.398770 0.000000 25 C 2.416864 2.793563 2.422221 1.392140 0.000000 26 H 3.408316 3.880870 3.401974 2.145435 1.087415 27 H 3.871963 3.401694 2.158025 1.087507 2.149018 28 H 3.403201 2.158716 1.087300 2.160237 3.406543 29 H 2.152591 1.087364 2.157758 3.403473 3.880918 30 H 1.088663 2.154934 3.402840 3.873123 3.402688 31 H 2.631589 4.024079 4.838584 4.611140 3.469181 32 H 4.202003 5.213128 5.208532 4.179893 2.825622 26 27 28 29 30 26 H 0.000000 27 H 2.462413 0.000000 28 H 4.296339 2.487475 0.000000 29 H 4.968229 4.303448 2.489745 0.000000 30 H 4.308776 4.960622 4.302535 2.478446 0.000000 31 H 3.839860 5.573219 5.904772 4.690083 2.350620 32 H 2.190622 4.646594 6.225300 6.232786 4.682727 31 32 31 H 0.000000 32 H 3.065210 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112049 0.612674 0.425383 2 6 0 -0.296028 0.270903 0.751479 3 6 0 -1.207675 1.435063 0.820969 4 6 0 -2.534158 1.526454 0.545017 5 6 0 -3.541418 0.549293 0.118400 6 6 0 -4.617351 1.054320 -0.640007 7 6 0 -5.629009 0.215505 -1.099287 8 6 0 -5.604366 -1.144550 -0.780524 9 6 0 -4.558096 -1.650644 -0.006380 10 6 0 -3.535154 -0.818492 0.448636 11 1 0 -2.729481 -1.214999 1.052686 12 1 0 -4.541552 -2.705305 0.258732 13 1 0 -6.396250 -1.802927 -1.130065 14 1 0 -6.444090 0.624470 -1.691791 15 1 0 -4.643774 2.114917 -0.885886 16 1 0 -2.927637 2.544264 0.590465 17 1 0 -0.708555 2.377831 1.043664 18 8 0 -0.641638 -0.904093 0.941832 19 6 0 2.039189 -0.363193 0.318399 20 6 0 3.456604 -0.213085 -0.003078 21 6 0 4.270107 -1.360039 0.010586 22 6 0 5.630547 -1.278373 -0.282214 23 6 0 6.204365 -0.045373 -0.597295 24 6 0 5.406152 1.103090 -0.618402 25 6 0 4.047453 1.022909 -0.325892 26 1 0 3.442339 1.925932 -0.355222 27 1 0 5.846929 2.065689 -0.866977 28 1 0 7.264863 0.022301 -0.827477 29 1 0 6.242423 -2.177082 -0.265199 30 1 0 3.823786 -2.322153 0.256188 31 1 0 1.684140 -1.379385 0.498093 32 1 0 1.360708 1.660420 0.273381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4258181 0.1306518 0.1247678 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.2682430933 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001181 -0.000076 -0.000140 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744869751 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10800606D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466228 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175116203D+00 E2= -0.3121281283D+00 alpha-beta T2 = 0.6122655422D+00 E2= -0.1696290216D+01 beta-beta T2 = 0.1175116203D+00 E2= -0.3121281283D+00 ANorm= 0.1359150022D+01 E2 = -0.2320546473D+01 EUMP2 = -0.72906541622429D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.84D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.88D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.97D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.07D-09 Max=2.07D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.15D-09 Max=5.40D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.45D-10 Max=1.73D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.44D-10 Max=6.66D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.59D-11 Max=2.54D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.38D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.26D-11 Max=3.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023873 0.000001656 -0.000232895 2 6 -0.000049023 -0.000089749 0.000307756 3 6 -0.000002599 0.000017612 -0.000119851 4 6 -0.000000278 -0.000089042 -0.000029081 5 6 -0.000122879 -0.000006183 0.000005326 6 6 -0.000070711 0.000092062 -0.000015158 7 6 0.000086295 -0.000105962 0.000017230 8 6 -0.000063174 0.000047892 -0.000070890 9 6 0.000028534 0.000006159 0.000038411 10 6 0.000124693 -0.000005802 0.000031574 11 1 -0.000035187 0.000038845 -0.000028242 12 1 0.000006517 -0.000006503 0.000002884 13 1 0.000023514 -0.000038002 0.000015658 14 1 -0.000038398 0.000052590 -0.000027515 15 1 0.000018289 -0.000032433 0.000021794 16 1 0.000000072 -0.000017884 0.000024643 17 1 -0.000011050 -0.000012891 0.000008038 18 8 0.000109976 0.000111592 -0.000048391 19 6 0.000056676 -0.000081797 0.000105186 20 6 -0.000040453 0.000008709 -0.000154568 21 6 0.000084008 -0.000038419 0.000029312 22 6 0.000020078 0.000005970 -0.000014644 23 6 0.000005644 -0.000005944 0.000033071 24 6 -0.000014235 -0.000012872 -0.000012477 25 6 -0.000051786 0.000020683 0.000062188 26 1 -0.000006215 0.000012592 0.000016892 27 1 -0.000006317 0.000001956 -0.000000369 28 1 0.000000872 -0.000001181 0.000001609 29 1 0.000003176 0.000001919 -0.000000076 30 1 -0.000006200 0.000004585 -0.000007382 31 1 -0.000021770 0.000071421 0.000012916 32 1 -0.000004195 0.000048420 0.000027053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307756 RMS 0.000062681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153489 RMS 0.000034311 Search for a local minimum. Step number 24 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 DE= -2.37D-06 DEPred=-1.59D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 7.4210D-01 1.7956D-01 Trust test= 1.49D+00 RLast= 5.99D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00045 0.00136 0.00252 0.01205 0.02543 Eigenvalues --- 0.02665 0.02749 0.02753 0.02753 0.02773 Eigenvalues --- 0.02777 0.02783 0.02799 0.02807 0.02808 Eigenvalues --- 0.02836 0.02844 0.02859 0.02865 0.02865 Eigenvalues --- 0.02872 0.02876 0.02878 0.02881 0.02885 Eigenvalues --- 0.02911 0.03249 0.04586 0.05010 0.15656 Eigenvalues --- 0.15929 0.15969 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16017 0.16094 0.16165 0.21657 0.21994 Eigenvalues --- 0.22001 0.22006 0.22048 0.22094 0.22635 Eigenvalues --- 0.23146 0.23591 0.24249 0.24965 0.25412 Eigenvalues --- 0.25752 0.33067 0.33097 0.33160 0.33179 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33332 0.33549 0.33601 0.34275 0.35752 Eigenvalues --- 0.40135 0.49954 0.50197 0.50278 0.50843 Eigenvalues --- 0.51874 0.53403 0.53798 0.54733 0.55475 Eigenvalues --- 0.55606 0.55801 0.56363 0.56641 0.57072 Eigenvalues --- 0.57128 0.57231 0.59860 1.02090 1.20322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.05512473D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.67388 5.45336 -3.92168 -0.43260 0.57480 Iteration 1 RMS(Cart)= 0.00640507 RMS(Int)= 0.00000901 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80663 0.00014 -0.00037 0.00011 -0.00025 2.80637 R2 2.55172 -0.00006 0.00004 0.00002 0.00006 2.55178 R3 2.05512 0.00000 0.00006 -0.00009 -0.00003 2.05510 R4 2.79730 -0.00011 -0.00004 -0.00012 -0.00016 2.79714 R5 2.34227 -0.00015 0.00020 -0.00005 0.00014 2.34241 R6 2.56618 -0.00003 0.00006 0.00009 0.00015 2.56632 R7 2.05930 -0.00001 0.00009 -0.00012 -0.00003 2.05927 R8 2.77180 0.00002 -0.00018 0.00000 -0.00018 2.77162 R9 2.06390 0.00000 -0.00004 0.00003 -0.00001 2.06389 R10 2.66436 0.00000 0.00014 0.00001 0.00016 2.66451 R11 2.65903 -0.00009 0.00019 -0.00006 0.00013 2.65916 R12 2.63073 -0.00004 0.00005 -0.00004 0.00001 2.63074 R13 2.05800 0.00000 -0.00002 0.00000 -0.00002 2.05798 R14 2.64019 0.00000 0.00000 0.00002 0.00002 2.64021 R15 2.05509 0.00000 -0.00003 0.00002 -0.00002 2.05507 R16 2.63893 -0.00005 0.00006 -0.00002 0.00004 2.63898 R17 2.05513 0.00000 -0.00001 -0.00001 -0.00002 2.05512 R18 2.63610 -0.00001 -0.00003 0.00002 -0.00002 2.63608 R19 2.05526 0.00000 -0.00004 0.00004 -0.00001 2.05525 R20 2.04510 0.00001 -0.00002 0.00007 0.00005 2.04515 R21 2.76116 0.00005 -0.00013 0.00007 -0.00006 2.76110 R22 2.06231 0.00000 0.00001 -0.00002 -0.00001 2.06230 R23 2.65739 -0.00008 0.00010 -0.00005 0.00005 2.65744 R24 2.65975 -0.00007 0.00007 -0.00002 0.00005 2.65979 R25 2.63425 0.00000 0.00000 0.00001 0.00002 2.63427 R26 2.05728 0.00000 -0.00001 0.00000 -0.00001 2.05726 R27 2.63807 -0.00003 0.00004 -0.00001 0.00003 2.63810 R28 2.05482 0.00000 -0.00004 0.00002 -0.00002 2.05480 R29 2.64329 -0.00003 0.00003 -0.00001 0.00002 2.64331 R30 2.05470 0.00000 -0.00003 0.00001 -0.00002 2.05468 R31 2.63076 -0.00001 0.00002 0.00000 0.00003 2.63079 R32 2.05509 0.00000 -0.00004 0.00002 -0.00002 2.05507 R33 2.05492 0.00000 0.00001 -0.00003 -0.00002 2.05490 A1 2.09676 -0.00002 0.00008 0.00002 0.00011 2.09687 A2 2.05914 0.00000 0.00010 -0.00005 0.00005 2.05919 A3 2.12727 0.00002 -0.00018 0.00002 -0.00016 2.12711 A4 1.99678 0.00002 -0.00004 0.00024 0.00020 1.99698 A5 2.11323 -0.00001 0.00011 -0.00018 -0.00007 2.11316 A6 2.17318 -0.00001 -0.00007 -0.00006 -0.00013 2.17305 A7 2.27179 -0.00013 0.00063 -0.00016 0.00047 2.27226 A8 1.99095 0.00006 -0.00016 0.00012 -0.00004 1.99091 A9 2.01607 0.00007 -0.00042 0.00008 -0.00034 2.01573 A10 2.32550 -0.00005 0.00069 -0.00012 0.00057 2.32607 A11 1.98907 0.00004 -0.00051 0.00016 -0.00035 1.98872 A12 1.96659 0.00000 -0.00023 -0.00006 -0.00028 1.96630 A13 2.02848 0.00000 -0.00037 -0.00002 -0.00039 2.02809 A14 2.18495 0.00000 0.00059 -0.00003 0.00056 2.18551 A15 2.06898 0.00000 -0.00018 0.00005 -0.00013 2.06884 A16 2.11320 0.00000 0.00013 -0.00003 0.00009 2.11329 A17 2.08151 0.00001 -0.00004 0.00002 -0.00002 2.08149 A18 2.08827 0.00000 -0.00010 0.00002 -0.00007 2.08820 A19 2.09262 0.00000 -0.00002 0.00002 -0.00001 2.09262 A20 2.09187 0.00001 -0.00003 -0.00001 -0.00004 2.09184 A21 2.09856 0.00000 0.00004 0.00001 0.00005 2.09861 A22 2.08575 0.00000 -0.00005 0.00000 -0.00005 2.08570 A23 2.09804 0.00000 0.00006 -0.00002 0.00004 2.09807 A24 2.09940 0.00000 -0.00001 0.00001 0.00001 2.09941 A25 2.11069 0.00000 0.00010 -0.00001 0.00008 2.11078 A26 2.09205 0.00000 -0.00003 0.00003 0.00001 2.09205 A27 2.08037 0.00000 -0.00007 -0.00002 -0.00009 2.08029 A28 2.09446 0.00001 0.00002 -0.00001 0.00001 2.09447 A29 2.08341 0.00000 -0.00015 -0.00002 -0.00017 2.08323 A30 2.10531 -0.00001 0.00013 0.00003 0.00016 2.10547 A31 2.22591 -0.00005 -0.00003 0.00003 0.00000 2.22591 A32 2.02252 0.00004 -0.00002 -0.00002 -0.00004 2.02248 A33 2.03475 0.00001 0.00005 -0.00002 0.00003 2.03478 A34 2.06605 0.00003 -0.00003 0.00001 -0.00002 2.06603 A35 2.15066 -0.00006 0.00007 -0.00001 0.00006 2.15072 A36 2.06648 0.00003 -0.00004 0.00000 -0.00004 2.06644 A37 2.11152 -0.00001 0.00002 0.00000 0.00002 2.11154 A38 2.07812 0.00002 -0.00004 0.00001 -0.00003 2.07809 A39 2.09355 0.00000 0.00002 -0.00001 0.00001 2.09356 A40 2.09474 0.00000 0.00000 0.00000 0.00000 2.09475 A41 2.09147 0.00000 -0.00002 0.00000 -0.00001 2.09146 A42 2.09697 0.00000 0.00001 0.00000 0.00001 2.09698 A43 2.08751 0.00000 -0.00002 0.00000 -0.00001 2.08750 A44 2.09863 0.00000 0.00000 0.00000 0.00000 2.09863 A45 2.09704 0.00000 0.00001 0.00000 0.00001 2.09705 A46 2.10190 -0.00001 0.00003 -0.00002 0.00001 2.10191 A47 2.09313 0.00000 0.00002 -0.00001 0.00002 2.09315 A48 2.08815 0.00001 -0.00005 0.00002 -0.00003 2.08812 A49 2.10421 0.00000 0.00000 0.00001 0.00001 2.10422 A50 2.09652 -0.00001 0.00002 -0.00001 0.00001 2.09653 A51 2.08243 0.00001 -0.00002 -0.00001 -0.00003 2.08241 D1 -3.12904 -0.00008 0.00649 0.00435 0.01084 -3.11820 D2 0.01142 -0.00006 0.00661 0.00375 0.01035 0.02177 D3 0.00662 -0.00007 0.00585 0.00432 0.01017 0.01680 D4 -3.13610 -0.00005 0.00597 0.00372 0.00969 -3.12641 D5 3.13266 0.00000 -0.00048 -0.00033 -0.00081 3.13185 D6 -0.01394 0.00000 -0.00095 -0.00136 -0.00231 -0.01625 D7 -0.00277 -0.00001 0.00019 -0.00031 -0.00012 -0.00289 D8 3.13382 -0.00001 -0.00029 -0.00133 -0.00162 3.13220 D9 2.60887 0.00003 0.00078 -0.00210 -0.00133 2.60755 D10 -0.42637 0.00001 0.00023 -0.00264 -0.00242 -0.42878 D11 -0.53154 0.00001 0.00066 -0.00148 -0.00082 -0.53236 D12 2.71641 -0.00001 0.00011 -0.00202 -0.00191 2.71449 D13 0.02597 -0.00001 -0.00174 -0.00046 -0.00220 0.02377 D14 -3.04060 -0.00001 -0.00093 -0.00020 -0.00113 -3.04173 D15 3.05996 0.00001 -0.00117 0.00009 -0.00108 3.05888 D16 -0.00661 0.00001 -0.00036 0.00034 -0.00001 -0.00662 D17 -2.65005 0.00002 -0.00350 0.00056 -0.00294 -2.65299 D18 0.53475 0.00003 -0.00447 0.00039 -0.00408 0.53067 D19 0.41724 0.00002 -0.00431 0.00031 -0.00400 0.41324 D20 -2.68114 0.00003 -0.00528 0.00014 -0.00514 -2.68628 D21 3.13953 0.00002 -0.00122 0.00035 -0.00087 3.13866 D22 0.01982 0.00000 -0.00073 -0.00029 -0.00102 0.01880 D23 -0.04226 0.00001 -0.00028 0.00050 0.00022 -0.04205 D24 3.12122 -0.00001 0.00020 -0.00014 0.00006 3.12128 D25 3.13042 -0.00002 0.00127 -0.00026 0.00102 3.13144 D26 -0.01574 -0.00003 0.00186 -0.00012 0.00174 -0.01400 D27 0.03296 -0.00001 0.00028 -0.00043 -0.00015 0.03281 D28 -3.11321 -0.00002 0.00087 -0.00029 0.00057 -3.11263 D29 0.02836 -0.00001 0.00016 -0.00047 -0.00031 0.02805 D30 -3.13012 0.00002 -0.00034 0.00035 0.00000 -3.13012 D31 -3.13520 0.00002 -0.00033 0.00017 -0.00015 -3.13536 D32 -0.01049 0.00004 -0.00083 0.00099 0.00016 -0.01034 D33 -0.00470 0.00001 -0.00003 0.00036 0.00033 -0.00437 D34 3.13316 -0.00001 0.00002 -0.00013 -0.00011 3.13306 D35 -3.12934 -0.00002 0.00048 -0.00046 0.00002 -3.12932 D36 0.00852 -0.00004 0.00053 -0.00095 -0.00042 0.00810 D37 -0.00421 -0.00001 0.00003 -0.00029 -0.00026 -0.00447 D38 3.12438 -0.00001 -0.00001 -0.00005 -0.00007 3.12431 D39 3.14112 0.00001 -0.00002 0.00019 0.00017 3.14130 D40 -0.01348 0.00002 -0.00006 0.00043 0.00037 -0.01311 D41 -0.01032 0.00001 -0.00016 0.00033 0.00017 -0.01015 D42 3.13590 0.00002 -0.00076 0.00020 -0.00056 3.13534 D43 -3.13899 0.00001 -0.00012 0.00010 -0.00002 -3.13901 D44 0.00723 0.00002 -0.00071 -0.00004 -0.00075 0.00648 D45 3.07897 -0.00008 -0.00257 -0.00906 -0.01163 3.06734 D46 -0.06281 -0.00008 -0.00256 -0.00916 -0.01171 -0.07452 D47 -0.05759 -0.00007 -0.00209 -0.00803 -0.01012 -0.06770 D48 3.08382 -0.00008 -0.00208 -0.00812 -0.01020 3.07362 D49 -3.13696 0.00000 0.00024 0.00063 0.00087 -3.13609 D50 0.00269 0.00000 0.00011 0.00030 0.00041 0.00311 D51 0.00481 0.00001 0.00023 0.00072 0.00095 0.00576 D52 -3.13872 0.00000 0.00010 0.00039 0.00049 -3.13823 D53 3.13724 0.00000 -0.00022 -0.00058 -0.00080 3.13644 D54 -0.01127 -0.00001 -0.00050 -0.00143 -0.00193 -0.01319 D55 -0.00454 -0.00001 -0.00021 -0.00068 -0.00089 -0.00543 D56 3.13014 -0.00001 -0.00049 -0.00152 -0.00201 3.12813 D57 -0.00192 0.00000 -0.00009 -0.00032 -0.00041 -0.00233 D58 3.14051 0.00000 -0.00008 -0.00020 -0.00027 3.14024 D59 -3.14155 0.00000 0.00004 0.00001 0.00005 -3.14150 D60 0.00088 0.00000 0.00005 0.00014 0.00019 0.00106 D61 -0.00133 0.00000 -0.00007 -0.00014 -0.00021 -0.00154 D62 -3.14026 0.00000 0.00007 0.00018 0.00025 -3.14001 D63 3.13942 0.00000 -0.00008 -0.00027 -0.00035 3.13908 D64 0.00049 0.00000 0.00006 0.00005 0.00011 0.00060 D65 0.00158 0.00000 0.00008 0.00019 0.00027 0.00185 D66 -3.13742 0.00001 0.00015 0.00058 0.00073 -3.13669 D67 3.14051 0.00000 -0.00006 -0.00013 -0.00019 3.14033 D68 0.00151 0.00000 0.00001 0.00026 0.00028 0.00179 D69 0.00141 0.00000 0.00006 0.00023 0.00029 0.00170 D70 -3.13333 0.00001 0.00033 0.00107 0.00140 -3.13192 D71 3.14041 0.00000 -0.00001 -0.00016 -0.00017 3.14024 D72 0.00568 0.00000 0.00026 0.00068 0.00094 0.00662 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.027991 0.001800 NO RMS Displacement 0.006405 0.001200 NO Predicted change in Energy=-1.044471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092007 -0.462381 -0.066942 2 6 0 0.135374 -0.932038 1.341237 3 6 0 1.450995 -0.770311 1.999971 4 6 0 1.756557 -0.547756 3.304338 5 6 0 0.944609 -0.412926 4.518298 6 6 0 1.488808 0.384633 5.545842 7 6 0 0.802602 0.584288 6.740527 8 6 0 -0.430954 -0.038191 6.947534 9 6 0 -0.966551 -0.852827 5.947696 10 6 0 -0.289987 -1.049380 4.743733 11 1 0 -0.706878 -1.686354 3.974496 12 1 0 -1.918672 -1.353152 6.108939 13 1 0 -0.967630 0.107886 7.882061 14 1 0 1.236228 1.212021 7.515491 15 1 0 2.452770 0.867194 5.391193 16 1 0 2.818950 -0.372392 3.487053 17 1 0 2.293176 -0.739561 1.309118 18 8 0 -0.868655 -1.412640 1.886607 19 6 0 -1.059225 -0.530762 -0.769380 20 6 0 -1.286505 -0.107728 -2.149321 21 6 0 -2.546611 -0.351340 -2.724073 22 6 0 -2.820384 0.023585 -4.038494 23 6 0 -1.837620 0.653387 -4.804263 24 6 0 -0.581202 0.906053 -4.243759 25 6 0 -0.306420 0.531792 -2.931312 26 1 0 0.673465 0.745186 -2.510907 27 1 0 0.186756 1.400478 -4.834045 28 1 0 -2.047717 0.948688 -5.829378 29 1 0 -3.800874 -0.175003 -4.464574 30 1 0 -3.313789 -0.842486 -2.127931 31 1 0 -1.914255 -0.957411 -0.242236 32 1 0 1.006023 -0.062615 -0.499887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485068 0.000000 3 C 2.492749 1.480184 0.000000 4 C 3.760790 2.574815 1.358040 0.000000 5 C 4.664097 3.319345 2.593477 1.466676 0.000000 6 C 5.845668 4.609133 3.729414 2.442413 1.410000 7 C 6.924023 5.647723 4.972749 3.741517 2.439858 8 C 7.046723 5.705283 5.343792 4.279923 2.816698 9 C 6.119548 4.737086 4.629889 3.807326 2.426773 10 C 4.861387 3.430988 3.261461 2.551828 1.407168 11 H 4.297621 2.865735 3.065012 2.795359 2.155168 12 H 6.555746 5.208400 5.345838 4.692735 3.407718 13 H 8.039570 6.714197 6.420278 5.367179 3.904204 14 H 7.848959 6.627992 5.864873 4.593623 3.421793 15 H 6.093620 5.000970 3.896840 2.615676 2.162221 16 H 4.480535 3.481279 2.059382 1.092161 2.139687 17 H 2.610654 2.166608 1.089721 2.075006 3.496307 18 O 2.375336 1.239549 2.409608 3.106400 3.348604 19 C 1.350344 2.458209 3.745383 4.952181 5.655862 20 C 2.522375 3.858137 5.014932 6.260690 7.037624 21 C 3.746329 4.904793 6.202659 7.409289 8.040170 22 C 4.948879 6.212183 7.438951 8.671331 9.358653 23 C 5.235515 6.646311 7.690221 8.950434 9.787133 24 C 4.446529 5.923195 6.776739 8.034454 8.991187 25 C 3.058062 4.537913 5.394583 6.656172 7.612769 26 H 2.787342 4.235756 4.821752 6.054903 7.129127 27 H 5.119032 6.601316 7.281099 8.514292 9.556625 28 H 6.306758 7.727919 8.746121 10.006828 10.857366 29 H 5.880159 7.055111 8.350260 9.559287 10.162096 30 H 3.998950 4.892839 6.304598 7.436721 7.905115 31 H 2.073854 2.590176 4.048136 5.120631 5.579628 32 H 1.087510 2.214422 2.635929 3.907786 5.030772 6 7 8 9 10 6 C 0.000000 7 C 1.392126 0.000000 8 C 2.414334 1.397137 0.000000 9 C 2.778773 2.413251 1.396485 0.000000 10 C 2.421546 2.801751 2.428809 1.394955 0.000000 11 H 3.402816 3.883977 3.410503 2.157711 1.082248 12 H 3.866251 3.399693 2.155382 1.087593 2.146784 13 H 3.401264 2.159578 1.087520 2.159801 3.412853 14 H 2.151252 1.087497 2.159884 3.402031 3.889204 15 H 1.089038 2.150301 3.399674 3.867806 3.408104 16 H 2.565341 3.945376 4.759043 4.540440 3.420971 17 H 4.456529 5.785724 6.301154 5.670543 4.308747 18 O 4.709333 5.508299 5.262478 4.100661 2.937683 19 C 6.871132 7.817189 7.758100 6.725432 5.590627 20 C 8.195140 9.158201 9.137263 8.137520 7.028083 21 C 9.231346 10.083218 9.905254 8.828797 7.832480 22 C 10.514703 11.385416 11.243042 10.194547 9.202264 23 C 10.874835 11.843046 11.855874 10.891836 9.821345 24 C 10.019637 11.075784 11.232062 10.349296 9.202366 25 C 8.666409 9.735356 9.896060 9.010535 7.836243 26 H 8.105923 9.253734 9.554869 8.763063 7.535152 27 H 10.510440 11.619645 11.885157 11.074902 9.897622 28 H 11.925636 12.894170 12.916553 11.963020 10.902870 29 H 11.335888 12.137660 11.900054 10.812410 9.893623 30 H 9.135511 9.880785 9.556239 8.409839 7.510390 31 H 6.847172 7.649649 7.398510 6.262934 5.244673 32 H 6.081443 7.272102 7.584826 6.788727 5.490802 11 12 13 14 15 11 H 0.000000 12 H 2.476957 0.000000 13 H 4.307709 2.486579 0.000000 14 H 4.971407 4.302545 2.492083 0.000000 15 H 4.302443 4.955260 4.298850 2.472150 0.000000 16 H 3.794148 5.502839 5.821078 4.609088 2.301393 17 H 4.123225 6.415173 7.386109 6.591273 4.389814 18 O 2.111959 4.351340 6.186054 6.557721 5.339628 19 C 4.895294 6.980419 8.675465 8.771858 7.227797 20 C 6.350524 8.375534 10.038765 10.075441 8.473016 21 C 7.073734 8.911792 10.732854 11.027359 9.609171 22 C 8.461607 10.280023 12.063972 12.302969 10.836827 23 C 9.155304 11.096430 12.727815 12.709719 11.063476 24 C 8.618358 10.680412 12.158204 11.902800 10.101426 25 C 7.264346 9.374354 10.841860 10.581974 8.774379 26 H 7.062449 9.242507 10.541021 10.053024 8.100864 27 H 9.376434 11.478859 12.833657 12.395481 10.486883 28 H 10.239982 12.158887 13.779590 13.745515 12.089758 29 H 9.114543 10.804161 12.670702 13.069743 11.718804 30 H 6.689373 8.369777 10.325097 10.859063 9.628782 31 H 4.446341 6.363494 8.248343 8.649527 7.357691 32 H 5.058721 7.341383 8.612864 8.119359 6.136974 16 17 18 19 20 16 H 0.000000 17 H 2.270386 0.000000 18 O 4.152345 3.283855 0.000000 19 C 5.760429 3.949980 2.805049 0.000000 20 C 6.978074 5.017383 4.262172 1.461113 0.000000 21 C 8.207787 6.311964 5.019987 2.462790 1.406255 22 C 9.412371 7.438268 6.401469 3.754475 2.437007 23 C 9.564611 7.508476 7.069308 4.276493 2.816335 24 C 8.541716 6.465643 6.560516 3.790020 2.431435 25 C 7.195894 5.133760 5.225828 2.523824 1.407502 26 H 6.467426 4.406873 5.135414 2.768243 2.167876 27 H 8.905739 6.837779 7.361705 4.669438 3.413638 28 H 10.593658 8.523595 8.154906 5.363717 3.903624 29 H 10.348400 8.413780 7.104024 4.614938 3.418621 30 H 8.328236 6.577383 4.735006 2.650640 2.156434 31 H 6.054178 4.489615 2.415055 1.091324 2.180139 32 H 4.390713 2.321103 3.321497 2.134721 2.824597 21 22 23 24 25 21 C 0.000000 22 C 1.393995 0.000000 23 C 2.416472 1.396022 0.000000 24 C 2.784477 2.415537 1.398782 0.000000 25 C 2.416883 2.793589 2.422252 1.392154 0.000000 26 H 3.408328 3.880877 3.401979 2.145425 1.087406 27 H 3.871969 3.401709 2.158039 1.087499 2.149007 28 H 3.403217 2.158725 1.087291 2.160248 3.406567 29 H 2.152583 1.087355 2.157773 3.403487 3.880935 30 H 1.088656 2.154942 3.402861 3.873132 3.402695 31 H 2.631865 4.024300 4.838661 4.611043 3.469004 32 H 4.201377 5.212538 5.208322 4.180213 2.826244 26 27 28 29 30 26 H 0.000000 27 H 2.462370 0.000000 28 H 4.296335 2.487503 0.000000 29 H 4.968226 4.303468 2.489765 0.000000 30 H 4.308778 4.960621 4.302551 2.478444 0.000000 31 H 3.839531 5.573024 5.904844 4.690376 2.351117 32 H 2.192564 4.647232 6.225073 6.231984 4.681827 31 32 31 H 0.000000 32 H 3.065137 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.112463 0.613719 0.434175 2 6 0 -0.295553 0.272191 0.760173 3 6 0 -1.208184 1.435746 0.824895 4 6 0 -2.534274 1.526010 0.546306 5 6 0 -3.540454 0.548582 0.118084 6 6 0 -4.616877 1.054331 -0.639301 7 6 0 -5.627451 0.215599 -1.101125 8 6 0 -5.601127 -1.145359 -0.786337 9 6 0 -4.554454 -1.652277 -0.013239 10 6 0 -3.532624 -0.820208 0.444388 11 1 0 -2.726866 -1.217197 1.048054 12 1 0 -4.536598 -2.707663 0.248870 13 1 0 -6.392183 -1.803713 -1.137765 14 1 0 -6.442818 0.625262 -1.692736 15 1 0 -4.644596 2.115566 -0.882233 16 1 0 -2.928063 2.543784 0.589690 17 1 0 -0.710336 2.379272 1.047152 18 8 0 -0.640612 -0.902515 0.953774 19 6 0 2.037859 -0.362914 0.319011 20 6 0 3.454766 -0.212987 -0.004634 21 6 0 4.269432 -1.359079 0.013939 22 6 0 5.629715 -1.277401 -0.279626 23 6 0 6.202148 -0.045335 -0.600897 24 6 0 5.402639 1.102123 -0.627653 25 6 0 4.044104 1.021944 -0.334316 26 1 0 3.437746 1.923916 -0.369389 27 1 0 5.842160 2.063854 -0.881718 28 1 0 7.262458 0.022300 -0.831915 29 1 0 6.242509 -2.175386 -0.258498 30 1 0 3.824202 -2.320435 0.264412 31 1 0 1.681900 -1.379512 0.494535 32 1 0 1.362614 1.661965 0.288291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4214258 0.1307202 0.1248647 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.2841933769 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000009 -0.000065 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744853552 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10732481D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466342 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175161082D+00 E2= -0.3121321630D+00 alpha-beta T2 = 0.6122774737D+00 E2= -0.1696297662D+01 beta-beta T2 = 0.1175161082D+00 E2= -0.3121321630D+00 ANorm= 0.1359157713D+01 E2 = -0.2320561987D+01 EUMP2 = -0.72906541553945D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.08D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=3.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.98D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.06D-09 Max=2.06D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-09 Max=5.29D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.40D-10 Max=1.70D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.42D-10 Max=6.58D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.52D-11 Max=2.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.35D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.25D-11 Max=3.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011960 0.000023972 -0.000320113 2 6 -0.000157915 -0.000139307 0.000408069 3 6 0.000046166 -0.000014211 -0.000087125 4 6 -0.000002875 -0.000081148 -0.000098239 5 6 -0.000138704 0.000023126 0.000081108 6 6 -0.000102693 0.000076346 -0.000030659 7 6 0.000073433 -0.000117720 0.000003513 8 6 -0.000041673 0.000034568 -0.000085587 9 6 0.000030504 0.000010227 0.000032810 10 6 0.000168856 -0.000009810 0.000007958 11 1 -0.000048215 0.000047673 -0.000023856 12 1 0.000003790 -0.000009178 0.000008910 13 1 0.000017466 -0.000030719 0.000018479 14 1 -0.000037053 0.000051879 -0.000018908 15 1 0.000019118 -0.000026298 0.000019256 16 1 0.000002156 -0.000024691 0.000023424 17 1 -0.000006155 -0.000016688 -0.000011931 18 8 0.000148796 0.000166568 -0.000066410 19 6 0.000070830 -0.000130896 0.000141714 20 6 -0.000041676 0.000021575 -0.000202363 21 6 0.000100584 -0.000041133 0.000025704 22 6 0.000037280 0.000007719 -0.000004529 23 6 0.000015261 -0.000008867 0.000053470 24 6 -0.000034365 -0.000020853 -0.000012163 25 6 -0.000066136 0.000018350 0.000079839 26 1 0.000002225 0.000007696 0.000037690 27 1 -0.000003717 0.000005025 -0.000004722 28 1 0.000000532 -0.000000014 -0.000003696 29 1 -0.000001907 0.000001611 -0.000003126 30 1 -0.000011861 0.000002800 -0.000006993 31 1 -0.000030531 0.000084651 0.000016696 32 1 0.000000439 0.000087747 0.000021779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408069 RMS 0.000082067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214325 RMS 0.000047938 Search for a local minimum. Step number 25 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 DE= 6.85D-07 DEPred=-1.04D-06 R=-6.56D-01 Trust test=-6.56D-01 RLast= 3.20D-02 DXMaxT set to 2.21D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00131 0.00271 0.01179 0.01806 Eigenvalues --- 0.02470 0.02665 0.02745 0.02753 0.02753 Eigenvalues --- 0.02774 0.02777 0.02784 0.02799 0.02808 Eigenvalues --- 0.02815 0.02835 0.02836 0.02849 0.02859 Eigenvalues --- 0.02865 0.02869 0.02872 0.02876 0.02881 Eigenvalues --- 0.02888 0.03021 0.03278 0.04654 0.15634 Eigenvalues --- 0.15810 0.15927 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16021 0.16063 0.16139 0.21560 0.21998 Eigenvalues --- 0.22001 0.22002 0.22031 0.22140 0.22454 Eigenvalues --- 0.23076 0.23517 0.24038 0.25001 0.25304 Eigenvalues --- 0.25488 0.33066 0.33086 0.33160 0.33179 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33331 0.33553 0.33621 0.34285 0.35479 Eigenvalues --- 0.38815 0.49904 0.50178 0.50238 0.50437 Eigenvalues --- 0.51048 0.53244 0.53495 0.54684 0.55429 Eigenvalues --- 0.55473 0.55603 0.56353 0.56608 0.57070 Eigenvalues --- 0.57076 0.57153 0.58521 1.00698 1.21032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.00285313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78861 -1.69893 0.00000 0.75848 0.15185 Iteration 1 RMS(Cart)= 0.00953996 RMS(Int)= 0.00002283 Iteration 2 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80637 0.00019 0.00037 0.00002 0.00039 2.80677 R2 2.55178 -0.00009 -0.00007 -0.00011 -0.00018 2.55160 R3 2.05510 0.00002 -0.00002 0.00014 0.00012 2.05522 R4 2.79714 -0.00010 0.00004 -0.00017 -0.00013 2.79701 R5 2.34241 -0.00021 -0.00022 0.00003 -0.00019 2.34221 R6 2.56632 -0.00008 -0.00026 0.00001 -0.00024 2.56608 R7 2.05927 0.00000 -0.00004 0.00002 -0.00002 2.05925 R8 2.77162 0.00005 0.00036 -0.00004 0.00032 2.77194 R9 2.06389 0.00000 0.00002 -0.00003 -0.00001 2.06388 R10 2.66451 -0.00003 -0.00016 0.00003 -0.00013 2.66439 R11 2.65916 -0.00012 -0.00031 -0.00001 -0.00032 2.65884 R12 2.63074 -0.00005 -0.00004 0.00003 -0.00001 2.63072 R13 2.05798 0.00000 0.00002 -0.00002 -0.00001 2.05798 R14 2.64021 -0.00002 0.00004 0.00002 0.00006 2.64027 R15 2.05507 0.00000 0.00002 -0.00003 -0.00002 2.05505 R16 2.63898 -0.00007 -0.00013 0.00004 -0.00009 2.63888 R17 2.05512 0.00000 0.00001 -0.00002 -0.00001 2.05510 R18 2.63608 -0.00002 0.00008 0.00000 0.00008 2.63616 R19 2.05525 0.00000 0.00001 -0.00005 -0.00004 2.05522 R20 2.04515 0.00001 -0.00003 -0.00003 -0.00006 2.04509 R21 2.76110 0.00004 0.00016 -0.00011 0.00005 2.76115 R22 2.06230 0.00000 0.00000 0.00001 0.00001 2.06232 R23 2.65744 -0.00010 -0.00011 0.00000 -0.00012 2.65732 R24 2.65979 -0.00011 -0.00006 -0.00009 -0.00015 2.65964 R25 2.63427 -0.00002 0.00000 0.00002 0.00003 2.63429 R26 2.05726 0.00000 0.00001 -0.00002 -0.00001 2.05725 R27 2.63810 -0.00003 -0.00008 0.00008 0.00000 2.63810 R28 2.05480 0.00000 0.00002 -0.00004 -0.00002 2.05478 R29 2.64331 -0.00005 -0.00003 0.00001 -0.00002 2.64330 R30 2.05468 0.00000 0.00002 -0.00003 -0.00001 2.05467 R31 2.63079 -0.00001 -0.00004 0.00007 0.00003 2.63082 R32 2.05507 0.00000 0.00002 -0.00004 -0.00002 2.05505 R33 2.05490 0.00002 -0.00002 0.00008 0.00006 2.05496 A1 2.09687 -0.00002 -0.00021 0.00006 -0.00015 2.09672 A2 2.05919 0.00001 -0.00027 0.00036 0.00010 2.05928 A3 2.12711 0.00002 0.00048 -0.00043 0.00006 2.12717 A4 1.99698 -0.00003 0.00020 -0.00007 0.00013 1.99711 A5 2.11316 0.00002 0.00012 0.00004 0.00016 2.11332 A6 2.17305 0.00002 -0.00033 0.00003 -0.00030 2.17275 A7 2.27226 -0.00016 -0.00168 -0.00015 -0.00182 2.27044 A8 1.99091 0.00006 0.00069 0.00023 0.00091 1.99182 A9 2.01573 0.00010 0.00089 -0.00007 0.00083 2.01656 A10 2.32607 -0.00009 -0.00161 0.00004 -0.00157 2.32450 A11 1.98872 0.00006 0.00099 -0.00006 0.00092 1.98965 A12 1.96630 0.00003 0.00061 0.00003 0.00065 1.96695 A13 2.02809 0.00005 0.00046 0.00011 0.00057 2.02866 A14 2.18551 -0.00006 -0.00076 -0.00009 -0.00085 2.18467 A15 2.06884 0.00001 0.00023 -0.00003 0.00019 2.06904 A16 2.11329 -0.00001 -0.00018 0.00002 -0.00016 2.11313 A17 2.08149 0.00001 0.00006 -0.00002 0.00004 2.08153 A18 2.08820 0.00000 0.00013 0.00001 0.00014 2.08834 A19 2.09262 0.00000 0.00001 0.00000 0.00001 2.09263 A20 2.09184 0.00001 0.00005 0.00001 0.00006 2.09189 A21 2.09861 -0.00001 -0.00005 0.00000 -0.00005 2.09856 A22 2.08570 0.00000 0.00008 -0.00001 0.00006 2.08576 A23 2.09807 0.00000 -0.00005 0.00000 -0.00005 2.09802 A24 2.09941 0.00000 -0.00003 0.00001 -0.00002 2.09939 A25 2.11078 -0.00001 -0.00014 -0.00001 -0.00014 2.11063 A26 2.09205 0.00000 0.00005 0.00001 0.00006 2.09211 A27 2.08029 0.00001 0.00009 0.00000 0.00009 2.08037 A28 2.09447 0.00001 -0.00001 0.00004 0.00003 2.09451 A29 2.08323 0.00001 0.00017 0.00004 0.00021 2.08345 A30 2.10547 -0.00002 -0.00016 -0.00009 -0.00025 2.10522 A31 2.22591 -0.00013 0.00048 -0.00104 -0.00056 2.22535 A32 2.02248 0.00008 -0.00018 0.00048 0.00031 2.02279 A33 2.03478 0.00005 -0.00030 0.00055 0.00025 2.03504 A34 2.06603 0.00007 -0.00014 0.00044 0.00031 2.06634 A35 2.15072 -0.00012 0.00015 -0.00065 -0.00050 2.15022 A36 2.06644 0.00005 -0.00001 0.00020 0.00019 2.06663 A37 2.11154 -0.00003 0.00003 -0.00016 -0.00013 2.11141 A38 2.07809 0.00003 0.00004 0.00010 0.00014 2.07822 A39 2.09356 0.00000 -0.00007 0.00006 0.00000 2.09355 A40 2.09475 0.00000 -0.00002 0.00003 0.00001 2.09476 A41 2.09146 0.00000 0.00002 -0.00004 -0.00002 2.09144 A42 2.09698 0.00000 0.00000 0.00001 0.00000 2.09698 A43 2.08750 0.00000 0.00000 0.00005 0.00004 2.08754 A44 2.09863 0.00000 0.00001 -0.00002 -0.00002 2.09862 A45 2.09705 0.00000 0.00000 -0.00002 -0.00003 2.09703 A46 2.10191 -0.00002 -0.00001 -0.00005 -0.00006 2.10185 A47 2.09315 0.00000 -0.00002 0.00004 0.00002 2.09317 A48 2.08812 0.00002 0.00003 0.00001 0.00004 2.08816 A49 2.10422 -0.00001 0.00002 -0.00007 -0.00005 2.10417 A50 2.09653 -0.00003 0.00012 -0.00031 -0.00019 2.09634 A51 2.08241 0.00003 -0.00012 0.00036 0.00024 2.08265 D1 -3.11820 -0.00012 -0.01613 0.00774 -0.00839 -3.12660 D2 0.02177 -0.00009 -0.01553 0.00730 -0.00823 0.01354 D3 0.01680 -0.00010 -0.01544 0.00770 -0.00774 0.00906 D4 -3.12641 -0.00008 -0.01484 0.00727 -0.00758 -3.13399 D5 3.13185 0.00001 0.00124 -0.00044 0.00080 3.13265 D6 -0.01625 0.00001 0.00406 -0.00205 0.00201 -0.01424 D7 -0.00289 -0.00001 0.00053 -0.00041 0.00012 -0.00277 D8 3.13220 -0.00001 0.00335 -0.00202 0.00133 3.13353 D9 2.60755 0.00004 -0.00163 0.00427 0.00264 2.61018 D10 -0.42878 0.00002 -0.00053 0.00410 0.00357 -0.42521 D11 -0.53236 0.00001 -0.00226 0.00473 0.00247 -0.52989 D12 2.71449 0.00000 -0.00115 0.00455 0.00340 2.71789 D13 0.02377 0.00001 0.00130 0.00052 0.00182 0.02559 D14 -3.04173 0.00000 0.00137 0.00039 0.00176 -3.03997 D15 3.05888 0.00003 0.00017 0.00071 0.00088 3.05976 D16 -0.00662 0.00001 0.00024 0.00058 0.00082 -0.00580 D17 -2.65299 0.00001 0.01127 -0.00040 0.01086 -2.64213 D18 0.53067 0.00003 0.01325 -0.00018 0.01307 0.54374 D19 0.41324 0.00003 0.01121 -0.00028 0.01093 0.42418 D20 -2.68628 0.00004 0.01320 -0.00006 0.01314 -2.67315 D21 3.13866 0.00003 0.00144 0.00042 0.00185 3.14052 D22 0.01880 0.00000 0.00105 0.00000 0.00105 0.01985 D23 -0.04205 0.00002 -0.00044 0.00021 -0.00023 -0.04227 D24 3.12128 -0.00001 -0.00082 -0.00021 -0.00103 3.12025 D25 3.13144 -0.00003 -0.00190 -0.00049 -0.00239 3.12905 D26 -0.01400 -0.00004 -0.00313 -0.00015 -0.00329 -0.01729 D27 0.03281 -0.00002 0.00012 -0.00027 -0.00015 0.03266 D28 -3.11263 -0.00003 -0.00111 0.00007 -0.00104 -3.11367 D29 0.02805 -0.00001 0.00039 -0.00023 0.00016 0.02820 D30 -3.13012 0.00002 0.00092 0.00028 0.00120 -3.12891 D31 -3.13536 0.00002 0.00078 0.00018 0.00096 -3.13439 D32 -0.01034 0.00004 0.00131 0.00070 0.00201 -0.00833 D33 -0.00437 0.00001 -0.00002 0.00031 0.00028 -0.00408 D34 3.13306 -0.00001 -0.00049 -0.00016 -0.00065 3.13241 D35 -3.12932 -0.00002 -0.00056 -0.00021 -0.00077 -3.13009 D36 0.00810 -0.00004 -0.00102 -0.00068 -0.00170 0.00640 D37 -0.00447 -0.00001 -0.00030 -0.00037 -0.00067 -0.00513 D38 3.12431 0.00000 -0.00023 -0.00011 -0.00034 3.12397 D39 3.14130 0.00001 0.00016 0.00010 0.00026 3.14156 D40 -0.01311 0.00001 0.00024 0.00036 0.00059 -0.01252 D41 -0.01015 0.00001 0.00025 0.00035 0.00060 -0.00955 D42 3.13534 0.00003 0.00150 0.00001 0.00151 3.13685 D43 -3.13901 0.00001 0.00018 0.00009 0.00028 -3.13874 D44 0.00648 0.00002 0.00142 -0.00025 0.00118 0.00766 D45 3.06734 -0.00009 0.02425 -0.01571 0.00854 3.07588 D46 -0.07452 -0.00009 0.02440 -0.01582 0.00858 -0.06594 D47 -0.06770 -0.00009 0.02141 -0.01409 0.00732 -0.06038 D48 3.07362 -0.00009 0.02157 -0.01420 0.00737 3.08098 D49 -3.13609 0.00000 -0.00173 0.00109 -0.00064 -3.13673 D50 0.00311 0.00000 -0.00085 0.00054 -0.00031 0.00280 D51 0.00576 0.00001 -0.00187 0.00119 -0.00068 0.00508 D52 -3.13823 0.00000 -0.00099 0.00064 -0.00035 -3.13858 D53 3.13644 0.00000 0.00159 -0.00100 0.00059 3.13703 D54 -0.01319 -0.00001 0.00393 -0.00239 0.00154 -0.01166 D55 -0.00543 -0.00001 0.00174 -0.00111 0.00063 -0.00479 D56 3.12813 -0.00001 0.00408 -0.00249 0.00158 3.12971 D57 -0.00233 0.00000 0.00079 -0.00053 0.00027 -0.00206 D58 3.14024 0.00000 0.00053 -0.00033 0.00020 3.14044 D59 -3.14150 0.00000 -0.00009 0.00003 -0.00006 -3.14157 D60 0.00106 0.00000 -0.00036 0.00023 -0.00013 0.00093 D61 -0.00154 0.00000 0.00045 -0.00025 0.00020 -0.00134 D62 -3.14001 0.00000 -0.00049 0.00029 -0.00020 -3.14021 D63 3.13908 0.00000 0.00072 -0.00045 0.00027 3.13935 D64 0.00060 0.00000 -0.00022 0.00009 -0.00013 0.00047 D65 0.00185 0.00000 -0.00058 0.00033 -0.00025 0.00160 D66 -3.13669 0.00001 -0.00149 0.00094 -0.00054 -3.13723 D67 3.14033 0.00000 0.00037 -0.00021 0.00016 3.14048 D68 0.00179 0.00000 -0.00054 0.00040 -0.00014 0.00165 D69 0.00170 0.00000 -0.00054 0.00036 -0.00018 0.00152 D70 -3.13192 0.00001 -0.00286 0.00174 -0.00112 -3.13304 D71 3.14024 0.00000 0.00037 -0.00025 0.00012 3.14036 D72 0.00662 0.00000 -0.00195 0.00113 -0.00082 0.00580 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.037139 0.001800 NO RMS Displacement 0.009536 0.001200 NO Predicted change in Energy=-1.917397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090021 -0.455421 -0.065146 2 6 0 0.133379 -0.923467 1.343789 3 6 0 1.451115 -0.768805 1.999828 4 6 0 1.758108 -0.549078 3.304205 5 6 0 0.945313 -0.414065 4.517782 6 6 0 1.483796 0.391320 5.542136 7 6 0 0.796660 0.589497 6.736524 8 6 0 -0.431676 -0.042333 6.946432 9 6 0 -0.961061 -0.865041 5.949968 10 6 0 -0.283718 -1.059817 4.746105 11 1 0 -0.696506 -1.701971 3.979008 12 1 0 -1.908797 -1.372805 6.113643 13 1 0 -0.968663 0.102147 7.881020 14 1 0 1.225070 1.224203 7.508690 15 1 0 2.444124 0.880424 5.385474 16 1 0 2.820925 -0.376937 3.487491 17 1 0 2.292495 -0.740425 1.307916 18 8 0 -0.872190 -1.397445 1.891880 19 6 0 -1.060613 -0.526939 -0.768064 20 6 0 -1.287006 -0.106578 -2.148995 21 6 0 -2.549314 -0.343360 -2.721619 22 6 0 -2.822094 0.030298 -4.036621 23 6 0 -1.835999 0.651608 -4.805043 24 6 0 -0.577144 0.896888 -4.246753 25 6 0 -0.303376 0.523925 -2.933709 26 1 0 0.678791 0.730443 -2.515110 27 1 0 0.193581 1.384232 -4.839295 28 1 0 -2.045268 0.945713 -5.830663 29 1 0 -3.804384 -0.162712 -4.461087 30 1 0 -3.319117 -0.827824 -2.123404 31 1 0 -1.915760 -0.952862 -0.240506 32 1 0 1.003699 -0.054876 -0.498244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485277 0.000000 3 C 2.492971 1.480113 0.000000 4 C 3.760826 2.573546 1.357911 0.000000 5 C 4.662239 3.315563 2.592637 1.466845 0.000000 6 C 5.839622 4.602000 3.727586 2.442935 1.409932 7 C 6.917652 5.640088 4.970873 3.741865 2.439682 8 C 7.043085 5.699587 5.342429 4.279926 2.816492 9 C 6.119980 4.734775 4.629412 3.807069 2.426684 10 C 4.863447 3.430498 3.261345 2.551271 1.406999 11 H 4.304381 2.870393 3.065978 2.794575 2.155122 12 H 6.558529 5.208060 5.345773 4.692298 3.407624 13 H 8.035749 6.708336 6.418901 5.367179 3.903991 14 H 7.840438 6.618933 5.862656 4.594165 3.421654 15 H 6.085684 4.992873 3.894691 2.616444 2.162180 16 H 4.481655 3.480956 2.059874 1.092157 2.140280 17 H 2.611018 2.167158 1.089711 2.075416 3.496377 18 O 2.375545 1.239447 2.409271 3.103684 3.341514 19 C 1.350247 2.458206 3.745465 4.952681 5.654790 20 C 2.521968 3.858023 5.014837 6.261463 7.037309 21 C 3.746397 4.905192 6.202942 7.409909 8.039051 22 C 4.948631 6.212350 7.438924 8.671888 9.357811 23 C 5.234662 6.645859 7.689536 8.950930 9.787054 24 C 4.445186 5.922220 6.775555 8.034997 8.991860 25 C 3.056555 4.536815 5.393439 6.656772 7.613394 26 H 2.784824 4.233674 4.819636 6.055289 7.130393 27 H 5.117377 6.599972 7.279463 8.514812 9.557922 28 H 6.305856 7.727425 8.745334 10.007291 10.857389 29 H 5.880167 7.055588 8.350512 9.559830 10.160851 30 H 3.999666 4.893905 6.305524 7.437395 7.903285 31 H 2.073971 2.590333 4.048310 5.121066 5.578292 32 H 1.087574 2.214722 2.636331 3.907939 5.029209 6 7 8 9 10 6 C 0.000000 7 C 1.392119 0.000000 8 C 2.414361 1.397169 0.000000 9 C 2.778866 2.413282 1.396437 0.000000 10 C 2.421480 2.801646 2.428704 1.394997 0.000000 11 H 3.402786 3.883846 3.410299 2.157574 1.082217 12 H 3.866322 3.399722 2.155361 1.087575 2.146859 13 H 3.401258 2.159570 1.087512 2.159739 3.412770 14 H 2.151271 1.087487 2.159875 3.402018 3.889095 15 H 1.089034 2.150375 3.399750 3.867892 3.407998 16 H 2.568988 3.948147 4.759795 4.539323 3.418954 17 H 4.456844 5.785845 6.300898 5.670079 4.308136 18 O 4.698374 5.495778 5.251559 4.093828 2.933751 19 C 6.865554 7.811193 7.755247 6.727271 5.594067 20 C 8.190161 9.153067 9.135782 8.140928 7.032614 21 C 9.224715 10.075824 9.901829 8.831257 7.836654 22 C 10.508263 11.378433 11.240410 10.197893 9.206953 23 C 10.869816 11.838181 11.855414 10.896605 9.826647 24 C 10.016257 11.073129 11.233463 10.354945 9.207947 25 C 8.663227 9.732820 9.897187 9.015625 7.841440 26 H 8.104458 9.253458 9.557777 8.768821 7.540338 27 H 10.508313 11.618731 11.888205 11.081544 9.903590 28 H 11.920662 12.889439 12.916427 11.968191 10.908403 29 H 11.328560 12.129383 11.896266 10.815166 9.898095 30 H 9.127693 9.871512 9.550720 8.410776 7.513829 31 H 6.841253 7.642973 7.394839 6.264273 5.247980 32 H 6.075835 7.266358 7.581799 6.789410 5.492773 11 12 13 14 15 11 H 0.000000 12 H 2.476826 0.000000 13 H 4.307506 2.486556 0.000000 14 H 4.971278 4.302527 2.492008 0.000000 15 H 4.302379 4.955320 4.298905 2.472311 0.000000 16 H 3.790729 5.500791 5.821821 4.613073 2.307656 17 H 4.122308 6.414497 7.385850 6.591568 4.390516 18 O 2.116531 4.347234 6.174778 6.543706 5.328398 19 C 4.903872 6.985184 8.672419 8.763305 7.220103 20 C 6.359748 8.382192 10.037236 10.067393 8.465444 21 C 7.083581 8.918064 10.729067 11.016463 9.599845 22 C 8.471669 10.287403 12.061116 12.292239 10.827356 23 C 9.165006 11.105010 12.727544 12.701419 11.055245 24 C 8.627366 10.689368 12.160089 11.897291 10.094955 25 C 7.272883 9.382406 10.843379 10.576873 8.768390 26 H 7.069769 9.250656 10.544590 10.050810 8.096797 27 H 9.385061 11.488607 12.837483 12.392026 10.481635 28 H 10.249831 12.168015 13.779729 13.737213 12.081417 29 H 9.124880 10.811221 12.666455 13.057355 11.708406 30 H 6.699377 8.374661 10.318817 10.846091 9.618540 31 H 4.455563 6.368014 8.244344 8.640281 7.349910 32 H 5.064524 7.344156 8.609700 8.111476 6.129254 16 17 18 19 20 16 H 0.000000 17 H 2.271984 0.000000 18 O 4.150483 3.284497 0.000000 19 C 5.761822 3.949506 2.805100 0.000000 20 C 6.979840 5.016455 4.262286 1.461139 0.000000 21 C 8.209362 6.311728 5.020778 2.462987 1.406194 22 C 9.413913 7.437547 6.402164 3.754569 2.436875 23 C 9.566136 7.506696 7.069394 4.276377 2.816173 24 C 8.543303 6.462968 6.560018 3.789763 2.431344 25 C 7.197542 5.131131 5.225086 2.523439 1.407423 26 H 6.468867 4.402615 5.133713 2.767437 2.167718 27 H 8.907301 6.834311 7.360864 4.669101 3.413557 28 H 10.595151 8.521652 8.155010 5.363596 3.903455 29 H 10.349904 8.413506 7.105106 4.615123 3.418496 30 H 8.329799 6.578129 4.736500 2.651097 2.156461 31 H 6.055232 4.489114 2.415318 1.091331 2.180335 32 H 4.392279 2.322323 3.321768 2.134720 2.824001 21 22 23 24 25 21 C 0.000000 22 C 1.394008 0.000000 23 C 2.416492 1.396023 0.000000 24 C 2.784547 2.415561 1.398773 0.000000 25 C 2.416900 2.793568 2.422216 1.392169 0.000000 26 H 3.408278 3.880901 3.402084 2.145615 1.087440 27 H 3.872028 3.401723 2.158033 1.087487 2.149035 28 H 3.403223 2.158711 1.087285 2.160219 3.406529 29 H 2.152577 1.087345 2.157768 3.403494 3.880904 30 H 1.088652 2.154949 3.402873 3.873197 3.402722 31 H 2.632263 4.024740 4.838976 4.611234 3.469010 32 H 4.201252 5.211915 5.206873 4.178066 2.823994 26 27 28 29 30 26 H 0.000000 27 H 2.462663 0.000000 28 H 4.296479 2.487480 0.000000 29 H 4.968240 4.303464 2.489746 0.000000 30 H 4.308700 4.960676 4.302545 2.478431 0.000000 31 H 3.839145 5.573167 5.905186 4.690901 2.351670 32 H 2.188616 4.644572 6.223509 6.231646 4.682449 31 32 31 H 0.000000 32 H 3.065297 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111741 0.613328 0.427224 2 6 0 -0.297082 0.272767 0.751696 3 6 0 -1.207614 1.437526 0.822440 4 6 0 -2.534082 1.528504 0.546530 5 6 0 -3.539864 0.550138 0.118936 6 6 0 -4.611271 1.052257 -0.647793 7 6 0 -5.621558 0.212065 -1.107566 8 6 0 -5.600070 -1.146289 -0.781237 9 6 0 -4.558712 -1.649171 0.001527 10 6 0 -3.536932 -0.815686 0.456812 11 1 0 -2.734625 -1.209876 1.066822 12 1 0 -4.544870 -2.702274 0.272825 13 1 0 -6.391301 -1.805535 -1.130569 14 1 0 -6.432501 0.618431 -1.707456 15 1 0 -4.635594 2.111660 -0.898930 16 1 0 -2.928435 2.545974 0.591793 17 1 0 -0.708489 2.380076 1.045915 18 8 0 -0.644465 -0.902074 0.939581 19 6 0 2.037087 -0.363745 0.316630 20 6 0 3.454738 -0.214149 -0.004016 21 6 0 4.267851 -1.361349 0.008758 22 6 0 5.628506 -1.279603 -0.283123 23 6 0 6.202762 -0.046353 -0.596501 24 6 0 5.404813 1.102312 -0.616858 25 6 0 4.045897 1.022048 -0.325245 26 1 0 3.440700 1.925058 -0.354158 27 1 0 5.845880 2.065055 -0.864273 28 1 0 7.263394 0.021346 -0.825992 29 1 0 6.240163 -2.178451 -0.266773 30 1 0 3.821204 -2.323642 0.253014 31 1 0 1.680490 -1.380066 0.492512 32 1 0 1.362452 1.661226 0.279335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4236065 0.1307621 0.1248830 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.4211900527 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000495 0.000080 0.000121 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744867621 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10794212D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431976010 words. Actual scratch disk usage= 1417692234 words. GetIJB would need an additional 58466528 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175092980D+00 E2= -0.3121282142D+00 alpha-beta T2 = 0.6122594565D+00 E2= -0.1696293679D+01 beta-beta T2 = 0.1175092980D+00 E2= -0.3121282142D+00 ANorm= 0.1359146075D+01 E2 = -0.2320550108D+01 EUMP2 = -0.72906541772857D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.70D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.88D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.08D-09 Max=2.07D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.16D-09 Max=5.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.50D-10 Max=1.76D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.46D-10 Max=6.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.69D-11 Max=2.59D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.43D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.28D-11 Max=3.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033416 -0.000001585 -0.000125069 2 6 -0.000074474 -0.000102238 0.000205298 3 6 0.000045495 -0.000025528 -0.000043304 4 6 -0.000006536 -0.000019432 -0.000050401 5 6 -0.000073197 0.000006255 0.000062661 6 6 -0.000060961 0.000033969 -0.000016664 7 6 0.000028732 -0.000059759 -0.000024213 8 6 -0.000015669 0.000003490 -0.000057803 9 6 0.000037085 0.000023477 0.000027180 10 6 0.000083266 -0.000031450 0.000016906 11 1 -0.000025483 0.000043992 0.000002264 12 1 -0.000006989 -0.000008042 0.000007316 13 1 0.000003195 -0.000009510 0.000013060 14 1 -0.000012123 0.000023600 -0.000000747 15 1 0.000014036 -0.000006630 0.000007941 16 1 0.000009102 -0.000015365 0.000018488 17 1 -0.000012159 -0.000010474 -0.000007124 18 8 0.000075531 0.000114243 -0.000074572 19 6 0.000019831 -0.000077367 0.000060244 20 6 -0.000043849 -0.000005287 -0.000118057 21 6 0.000082867 -0.000027713 -0.000004667 22 6 0.000038639 0.000008076 0.000001079 23 6 0.000003735 -0.000014026 0.000047698 24 6 -0.000014343 -0.000023727 0.000020544 25 6 -0.000047231 0.000040791 0.000005915 26 1 -0.000024013 0.000025408 -0.000019805 27 1 0.000001959 0.000007881 -0.000010993 28 1 -0.000002153 0.000002447 -0.000008158 29 1 -0.000007876 0.000001295 -0.000009022 30 1 -0.000007283 0.000000664 0.000001109 31 1 -0.000013562 0.000071285 0.000010738 32 1 -0.000028988 0.000031261 0.000062159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205298 RMS 0.000045823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137943 RMS 0.000030827 Search for a local minimum. Step number 26 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.19D-06 DEPred=-1.92D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 3.7105D-01 1.0403D-01 Trust test= 1.14D+00 RLast= 3.47D-02 DXMaxT set to 2.21D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00022 0.00119 0.00290 0.00841 0.01540 Eigenvalues --- 0.02313 0.02665 0.02747 0.02753 0.02755 Eigenvalues --- 0.02774 0.02775 0.02778 0.02799 0.02808 Eigenvalues --- 0.02813 0.02836 0.02845 0.02850 0.02859 Eigenvalues --- 0.02865 0.02872 0.02872 0.02881 0.02884 Eigenvalues --- 0.02926 0.03115 0.03280 0.04667 0.15656 Eigenvalues --- 0.15821 0.15866 0.15993 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16027 0.16102 0.16437 0.21437 0.21832 Eigenvalues --- 0.22001 0.22002 0.22013 0.22073 0.23017 Eigenvalues --- 0.23109 0.23835 0.24073 0.25004 0.25394 Eigenvalues --- 0.29029 0.33066 0.33094 0.33160 0.33180 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33336 0.33560 0.34265 0.34360 0.35952 Eigenvalues --- 0.40853 0.48810 0.50067 0.50241 0.50340 Eigenvalues --- 0.51056 0.53168 0.53482 0.54718 0.55368 Eigenvalues --- 0.55461 0.56338 0.56549 0.56724 0.57070 Eigenvalues --- 0.57123 0.58276 0.60094 1.00742 1.25362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.89451701D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61904 4.05414 -7.09930 0.00000 1.42612 Iteration 1 RMS(Cart)= 0.02224231 RMS(Int)= 0.00019700 Iteration 2 RMS(Cart)= 0.00034361 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80677 0.00009 0.00004 0.00025 0.00029 2.80706 R2 2.55160 0.00002 -0.00013 -0.00029 -0.00042 2.55117 R3 2.05522 -0.00004 0.00005 0.00029 0.00033 2.05555 R4 2.79701 -0.00002 -0.00081 -0.00070 -0.00151 2.79550 R5 2.34221 -0.00014 -0.00002 0.00011 0.00010 2.34231 R6 2.56608 0.00000 -0.00013 0.00046 0.00033 2.56641 R7 2.05925 -0.00001 -0.00021 0.00004 -0.00017 2.05909 R8 2.77194 0.00005 0.00027 -0.00067 -0.00040 2.77154 R9 2.06388 0.00001 -0.00003 -0.00008 -0.00010 2.06377 R10 2.66439 -0.00003 0.00022 0.00034 0.00056 2.66495 R11 2.65884 -0.00005 -0.00040 0.00030 -0.00011 2.65873 R12 2.63072 -0.00004 -0.00005 -0.00002 -0.00006 2.63066 R13 2.05798 0.00001 -0.00005 -0.00007 -0.00012 2.05786 R14 2.64027 -0.00002 0.00023 -0.00002 0.00021 2.64048 R15 2.05505 0.00001 -0.00007 -0.00012 -0.00019 2.05486 R16 2.63888 -0.00005 -0.00015 0.00013 -0.00002 2.63887 R17 2.05510 0.00001 -0.00008 -0.00007 -0.00016 2.05495 R18 2.63616 -0.00001 0.00016 -0.00008 0.00009 2.63625 R19 2.05522 0.00001 -0.00006 -0.00014 -0.00020 2.05502 R20 2.04509 -0.00002 0.00007 -0.00011 -0.00003 2.04506 R21 2.76115 0.00010 0.00003 -0.00017 -0.00014 2.76101 R22 2.06232 -0.00001 -0.00001 -0.00001 -0.00002 2.06229 R23 2.65732 -0.00006 -0.00011 -0.00008 -0.00019 2.65713 R24 2.65964 -0.00001 -0.00011 -0.00025 -0.00036 2.65928 R25 2.63429 -0.00002 0.00011 0.00007 0.00018 2.63447 R26 2.05725 0.00001 -0.00005 -0.00006 -0.00011 2.05714 R27 2.63810 -0.00005 0.00003 0.00020 0.00023 2.63833 R28 2.05478 0.00001 -0.00007 -0.00012 -0.00019 2.05460 R29 2.64330 -0.00004 0.00003 0.00000 0.00004 2.64334 R30 2.05467 0.00001 -0.00006 -0.00010 -0.00016 2.05451 R31 2.63082 -0.00003 0.00009 0.00020 0.00029 2.63111 R32 2.05505 0.00001 -0.00007 -0.00012 -0.00020 2.05486 R33 2.05496 -0.00002 0.00001 0.00014 0.00015 2.05511 A1 2.09672 -0.00002 -0.00006 0.00021 0.00015 2.09687 A2 2.05928 -0.00003 -0.00002 0.00089 0.00088 2.06016 A3 2.12717 0.00004 0.00007 -0.00110 -0.00102 2.12614 A4 1.99711 -0.00003 0.00137 -0.00086 0.00051 1.99762 A5 2.11332 -0.00003 0.00014 -0.00040 -0.00026 2.11306 A6 2.17275 0.00006 -0.00152 0.00127 -0.00025 2.17250 A7 2.27044 0.00001 -0.00330 0.00234 -0.00096 2.26948 A8 1.99182 -0.00002 0.00225 -0.00086 0.00139 1.99321 A9 2.01656 0.00001 0.00115 -0.00134 -0.00019 2.01637 A10 2.32450 0.00006 -0.00245 0.00328 0.00083 2.32532 A11 1.98965 -0.00002 0.00145 -0.00180 -0.00035 1.98930 A12 1.96695 -0.00004 0.00074 -0.00142 -0.00068 1.96627 A13 2.02866 -0.00003 -0.00009 -0.00065 -0.00074 2.02792 A14 2.18467 0.00003 -0.00006 0.00115 0.00109 2.18576 A15 2.06904 0.00000 0.00008 -0.00046 -0.00037 2.06866 A16 2.11313 0.00000 -0.00012 0.00037 0.00025 2.11338 A17 2.08153 0.00000 0.00006 -0.00012 -0.00006 2.08147 A18 2.08834 0.00000 0.00010 -0.00023 -0.00013 2.08821 A19 2.09263 0.00000 0.00000 -0.00002 -0.00002 2.09261 A20 2.09189 0.00000 0.00000 0.00001 0.00001 2.09190 A21 2.09856 -0.00001 0.00005 0.00002 0.00007 2.09863 A22 2.08576 0.00000 0.00002 -0.00019 -0.00017 2.08559 A23 2.09802 0.00000 0.00001 0.00007 0.00007 2.09810 A24 2.09939 0.00000 -0.00004 0.00012 0.00007 2.09945 A25 2.11063 0.00000 -0.00008 0.00024 0.00016 2.11080 A26 2.09211 0.00000 0.00019 -0.00007 0.00013 2.09224 A27 2.08037 0.00000 -0.00010 -0.00017 -0.00028 2.08010 A28 2.09451 0.00000 0.00009 0.00010 0.00019 2.09470 A29 2.08345 0.00001 -0.00017 -0.00007 -0.00024 2.08321 A30 2.10522 -0.00001 0.00007 -0.00002 0.00005 2.10527 A31 2.22535 0.00007 -0.00016 -0.00293 -0.00308 2.22227 A32 2.02279 -0.00003 0.00005 0.00141 0.00147 2.02426 A33 2.03504 -0.00005 0.00009 0.00149 0.00158 2.03661 A34 2.06634 -0.00004 0.00017 0.00120 0.00137 2.06771 A35 2.15022 0.00006 -0.00029 -0.00175 -0.00203 2.14819 A36 2.06663 -0.00002 0.00011 0.00055 0.00066 2.06729 A37 2.11141 0.00001 -0.00007 -0.00045 -0.00052 2.11088 A38 2.07822 0.00000 0.00012 0.00028 0.00041 2.07863 A39 2.09355 -0.00001 -0.00005 0.00016 0.00011 2.09367 A40 2.09476 0.00000 0.00001 0.00009 0.00009 2.09485 A41 2.09144 0.00001 -0.00006 -0.00008 -0.00014 2.09130 A42 2.09698 -0.00001 0.00005 -0.00001 0.00004 2.09703 A43 2.08754 0.00000 0.00001 0.00013 0.00014 2.08768 A44 2.09862 0.00000 -0.00001 -0.00007 -0.00008 2.09854 A45 2.09703 0.00000 0.00000 -0.00007 -0.00006 2.09696 A46 2.10185 0.00000 -0.00005 -0.00018 -0.00023 2.10163 A47 2.09317 -0.00001 0.00006 0.00010 0.00016 2.09333 A48 2.08816 0.00001 -0.00001 0.00007 0.00006 2.08822 A49 2.10417 0.00001 -0.00001 -0.00016 -0.00017 2.10400 A50 2.09634 0.00002 -0.00008 -0.00085 -0.00093 2.09541 A51 2.08265 -0.00003 0.00008 0.00098 0.00107 2.08372 D1 -3.12660 -0.00008 0.01106 0.01789 0.02896 -3.09764 D2 0.01354 -0.00008 0.00997 0.01791 0.02788 0.04142 D3 0.00906 -0.00007 0.01010 0.01845 0.02855 0.03761 D4 -3.13399 -0.00006 0.00901 0.01847 0.02748 -3.10651 D5 3.13265 0.00000 -0.00049 -0.00131 -0.00181 3.13084 D6 -0.01424 0.00000 -0.00099 -0.00668 -0.00767 -0.02191 D7 -0.00277 -0.00001 0.00051 -0.00190 -0.00140 -0.00416 D8 3.13353 -0.00002 0.00001 -0.00727 -0.00726 3.12627 D9 2.61018 0.00000 -0.00471 0.01351 0.00879 2.61898 D10 -0.42521 0.00000 -0.00614 0.01198 0.00584 -0.41937 D11 -0.52989 -0.00001 -0.00359 0.01349 0.00991 -0.51999 D12 2.71789 -0.00001 -0.00501 0.01197 0.00695 2.72485 D13 0.02559 0.00001 -0.00464 0.00065 -0.00399 0.02160 D14 -3.03997 0.00000 0.00001 -0.00038 -0.00037 -3.04034 D15 3.05976 0.00001 -0.00315 0.00223 -0.00093 3.05884 D16 -0.00580 0.00000 0.00150 0.00120 0.00269 -0.00311 D17 -2.64213 0.00001 0.02144 -0.02097 0.00046 -2.64166 D18 0.54374 0.00002 0.02290 -0.02192 0.00097 0.54471 D19 0.42418 0.00002 0.01686 -0.01997 -0.00311 0.42107 D20 -2.67315 0.00003 0.01832 -0.02092 -0.00260 -2.67574 D21 3.14052 0.00001 0.00120 0.00052 0.00172 -3.14095 D22 0.01985 0.00000 -0.00116 -0.00084 -0.00200 0.01785 D23 -0.04227 0.00001 -0.00016 0.00144 0.00128 -0.04099 D24 3.12025 0.00000 -0.00252 0.00009 -0.00244 3.11781 D25 3.12905 -0.00001 -0.00208 -0.00008 -0.00217 3.12688 D26 -0.01729 -0.00003 -0.00217 0.00069 -0.00148 -0.01877 D27 0.03266 -0.00001 -0.00059 -0.00105 -0.00164 0.03102 D28 -3.11367 -0.00002 -0.00068 -0.00028 -0.00095 -3.11463 D29 0.02820 -0.00001 -0.00044 -0.00123 -0.00167 0.02653 D30 -3.12891 0.00001 0.00317 0.00015 0.00332 -3.12559 D31 -3.13439 0.00001 0.00193 0.00013 0.00206 -3.13233 D32 -0.00833 0.00002 0.00554 0.00152 0.00705 -0.00127 D33 -0.00408 0.00000 0.00179 0.00061 0.00240 -0.00168 D34 3.13241 0.00000 -0.00213 -0.00021 -0.00235 3.13006 D35 -3.13009 -0.00001 -0.00184 -0.00077 -0.00261 -3.13270 D36 0.00640 -0.00001 -0.00576 -0.00160 -0.00736 -0.00096 D37 -0.00513 0.00000 -0.00257 -0.00023 -0.00280 -0.00794 D38 3.12397 0.00000 -0.00113 -0.00021 -0.00134 3.12263 D39 3.14156 0.00000 0.00135 0.00060 0.00195 -3.13968 D40 -0.01252 0.00001 0.00279 0.00062 0.00341 -0.00911 D41 -0.00955 0.00000 0.00198 0.00045 0.00243 -0.00712 D42 3.13685 0.00002 0.00206 -0.00033 0.00173 3.13858 D43 -3.13874 0.00000 0.00055 0.00043 0.00098 -3.13776 D44 0.00766 0.00002 0.00063 -0.00035 0.00028 0.00794 D45 3.07588 -0.00008 -0.00132 -0.05411 -0.05543 3.02045 D46 -0.06594 -0.00009 -0.00138 -0.05447 -0.05585 -0.12179 D47 -0.06038 -0.00008 -0.00082 -0.04871 -0.04952 -0.10991 D48 3.08098 -0.00008 -0.00088 -0.04907 -0.04995 3.03103 D49 -3.13673 0.00000 0.00023 0.00368 0.00391 -3.13282 D50 0.00280 0.00000 0.00006 0.00187 0.00193 0.00473 D51 0.00508 0.00001 0.00029 0.00403 0.00432 0.00940 D52 -3.13858 0.00000 0.00012 0.00222 0.00234 -3.13624 D53 3.13703 0.00000 -0.00022 -0.00337 -0.00359 3.13343 D54 -0.01166 -0.00001 -0.00017 -0.00825 -0.00842 -0.02007 D55 -0.00479 -0.00001 -0.00029 -0.00373 -0.00402 -0.00881 D56 3.12971 -0.00001 -0.00023 -0.00861 -0.00884 3.12087 D57 -0.00206 0.00000 -0.00019 -0.00175 -0.00194 -0.00400 D58 3.14044 0.00000 -0.00011 -0.00111 -0.00121 3.13922 D59 -3.14157 0.00000 -0.00001 0.00007 0.00006 -3.14150 D60 0.00093 0.00000 0.00007 0.00072 0.00079 0.00171 D61 -0.00134 0.00000 0.00007 -0.00089 -0.00083 -0.00216 D62 -3.14021 0.00000 0.00002 0.00101 0.00103 -3.13918 D63 3.13935 0.00000 -0.00002 -0.00154 -0.00155 3.13780 D64 0.00047 0.00000 -0.00006 0.00037 0.00031 0.00078 D65 0.00160 0.00000 -0.00006 0.00118 0.00112 0.00272 D66 -3.13723 0.00001 0.00013 0.00326 0.00339 -3.13384 D67 3.14048 0.00000 -0.00002 -0.00072 -0.00074 3.13974 D68 0.00165 0.00000 0.00017 0.00136 0.00154 0.00319 D69 0.00152 0.00000 0.00017 0.00118 0.00135 0.00287 D70 -3.13304 0.00001 0.00012 0.00603 0.00615 -3.12689 D71 3.14036 0.00000 -0.00002 -0.00090 -0.00092 3.13944 D72 0.00580 0.00001 -0.00007 0.00395 0.00388 0.00968 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.101593 0.001800 NO RMS Displacement 0.022272 0.001200 NO Predicted change in Energy=-5.832421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087468 -0.475498 -0.070226 2 6 0 0.129700 -0.931573 1.342828 3 6 0 1.447813 -0.778398 1.996649 4 6 0 1.755620 -0.558152 3.300927 5 6 0 0.944330 -0.416944 4.514550 6 6 0 1.488267 0.388105 5.536695 7 6 0 0.804769 0.591001 6.732339 8 6 0 -0.426618 -0.034052 6.945382 9 6 0 -0.960981 -0.856963 5.951760 10 6 0 -0.287434 -1.056066 4.746424 11 1 0 -0.704946 -1.697113 3.980984 12 1 0 -1.910373 -1.360535 6.118083 13 1 0 -0.959826 0.112305 7.881744 14 1 0 1.236038 1.227707 7.501118 15 1 0 2.451732 0.870353 5.378493 16 1 0 2.818790 -0.387645 3.483365 17 1 0 2.289444 -0.754467 1.305013 18 8 0 -0.878299 -1.394520 1.895976 19 6 0 -1.071606 -0.515839 -0.761227 20 6 0 -1.293936 -0.098099 -2.143535 21 6 0 -2.545521 -0.358007 -2.729267 22 6 0 -2.809932 0.008917 -4.047968 23 6 0 -1.826987 0.648345 -4.805709 24 6 0 -0.579988 0.919484 -4.232910 25 6 0 -0.314444 0.552955 -2.916208 26 1 0 0.655992 0.784203 -2.483224 27 1 0 0.186936 1.423743 -4.815965 28 1 0 -2.030248 0.938014 -5.833708 29 1 0 -3.783427 -0.202892 -4.483336 30 1 0 -3.312714 -0.856600 -2.139477 31 1 0 -1.934156 -0.915301 -0.225116 32 1 0 1.008925 -0.108530 -0.516823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485432 0.000000 3 C 2.492842 1.479314 0.000000 4 C 3.762211 2.572394 1.358084 0.000000 5 C 4.664527 3.314859 2.593062 1.466633 0.000000 6 C 5.843424 4.601715 3.727505 2.442446 1.410231 7 C 6.922921 5.640991 4.971470 3.741558 2.440085 8 C 7.048256 5.701197 5.343922 4.280058 2.816922 9 C 6.124465 4.736814 4.631562 3.807378 2.426808 10 C 4.865976 3.431321 3.263348 2.551754 1.406942 11 H 4.304946 2.870985 3.068549 2.795371 2.154910 12 H 6.562760 5.210467 5.348131 4.692514 3.407493 13 H 8.042149 6.710750 6.420624 5.367220 3.904345 14 H 7.845086 6.618989 5.862464 4.593568 3.421923 15 H 6.090123 4.992531 3.893983 2.615623 2.162358 16 H 4.482839 3.479794 2.059754 1.092102 2.139580 17 H 2.611092 2.167324 1.089622 2.075375 3.496339 18 O 2.375554 1.239499 2.408432 3.100150 3.336849 19 C 1.350023 2.458254 3.744635 4.949352 5.648681 20 C 2.519785 3.856960 5.012097 6.257284 7.031471 21 C 3.743920 4.905888 6.201430 7.409663 8.040859 22 C 4.944899 6.211814 7.435433 8.670184 9.359090 23 C 5.230006 6.642986 7.683227 8.944733 9.781731 24 C 4.440655 5.917678 6.767731 8.024785 8.979289 25 C 3.052682 4.532160 5.386485 6.646239 7.598775 26 H 2.780761 4.226055 4.810195 6.038833 7.105965 27 H 5.112637 6.594052 7.269866 8.501330 9.540455 28 H 6.300830 7.724208 8.738276 10.000643 10.852210 29 H 5.876537 7.056041 8.347892 9.560440 10.166586 30 H 3.998535 4.897171 6.306844 7.441444 7.911498 31 H 2.074701 2.591952 4.048791 5.116150 5.567628 32 H 1.087749 2.215567 2.637970 3.915983 5.041231 6 7 8 9 10 6 C 0.000000 7 C 1.392085 0.000000 8 C 2.414415 1.397281 0.000000 9 C 2.778721 2.413250 1.396428 0.000000 10 C 2.421420 2.801713 2.428848 1.395043 0.000000 11 H 3.402728 3.883898 3.410410 2.157630 1.082200 12 H 3.866071 3.399676 2.155344 1.087471 2.146644 13 H 3.401246 2.159648 1.087430 2.159703 3.412834 14 H 2.151164 1.087386 2.159932 3.401948 3.889078 15 H 1.088970 2.150215 3.399704 3.867669 3.407878 16 H 2.566758 3.945866 4.758494 4.538711 3.419171 17 H 4.455838 5.785362 6.301568 5.671687 4.309822 18 O 4.693956 5.492306 5.248942 4.092088 2.930652 19 C 6.858125 7.803807 7.748545 6.722559 5.589363 20 C 8.183091 9.146615 9.130430 8.137600 7.028675 21 C 9.227906 10.082016 9.909265 8.838549 7.840420 22 C 10.511140 11.385074 11.248813 10.206025 9.210783 23 C 10.863883 11.834525 11.853895 10.896745 9.824381 24 C 10.000261 11.057221 11.219936 10.345454 9.198740 25 C 8.644566 9.713318 9.879682 9.002596 7.829790 26 H 8.072712 9.218789 9.525765 8.743969 7.519605 27 H 10.485398 11.594762 11.867220 11.066311 9.890084 28 H 11.915050 12.886554 12.915947 11.969233 10.906555 29 H 11.337595 12.143854 11.912694 10.829831 9.906480 30 H 9.139055 9.887282 9.567696 8.426077 7.523811 31 H 6.827175 7.627375 7.380062 6.253341 5.239057 32 H 6.092741 7.285696 7.599397 6.803179 5.502739 11 12 13 14 15 11 H 0.000000 12 H 2.476596 0.000000 13 H 4.307538 2.486623 0.000000 14 H 4.971251 4.302520 2.492151 0.000000 15 H 4.302271 4.954978 4.298794 2.472074 0.000000 16 H 3.791971 5.500294 5.820105 4.610510 2.304084 17 H 4.125018 6.416496 7.386639 6.590174 4.388578 18 O 2.113970 4.346552 6.173053 6.539428 5.324161 19 C 4.900857 6.981542 8.666487 8.753943 7.213294 20 C 6.357159 8.380218 10.033050 10.058721 8.458654 21 C 7.085787 8.926593 10.739141 11.021590 9.602978 22 C 8.473817 10.297242 12.072763 12.297834 10.829837 23 C 9.163302 11.107284 12.728344 12.695502 11.048742 24 C 8.621499 10.682296 12.147454 11.877726 10.078334 25 C 7.265436 9.371598 10.826193 10.553671 8.749546 26 H 7.056562 9.228684 10.511654 10.011006 8.064658 27 H 9.376647 11.476250 12.816659 12.363235 10.457654 28 H 10.248341 12.171400 13.781916 13.732084 12.075023 29 H 9.129866 10.827675 12.687287 13.071679 11.716857 30 H 6.705741 8.390936 10.339232 10.861702 9.629698 31 H 4.451232 6.358850 8.229609 8.621909 7.336554 32 H 5.068650 7.356071 8.629059 8.131696 6.147736 16 17 18 19 20 16 H 0.000000 17 H 2.271560 0.000000 18 O 4.147538 3.285347 0.000000 19 C 5.759182 3.952587 2.805383 0.000000 20 C 6.975697 5.016364 4.262758 1.461066 0.000000 21 C 8.208137 6.309476 5.024625 2.463842 1.406094 22 C 9.410672 7.432415 6.405569 3.754972 2.436507 23 C 9.558518 7.500254 7.070070 4.275951 2.815758 24 C 8.532361 6.457890 6.557961 3.788724 2.431190 25 C 7.187241 5.129161 5.221850 2.521817 1.407231 26 H 6.453767 4.403001 5.126235 2.764052 2.167041 27 H 8.893068 6.828727 7.357139 4.667635 3.413337 28 H 10.586708 8.513845 8.155717 5.363092 3.902956 29 H 10.348514 8.407674 7.110230 4.615843 3.418072 30 H 8.332564 6.577167 4.743482 2.652972 2.156572 31 H 6.051591 4.495105 2.417337 1.091319 2.181291 32 H 4.399434 2.318631 3.322196 2.134067 2.819480 21 22 23 24 25 21 C 0.000000 22 C 1.394102 0.000000 23 C 2.416743 1.396144 0.000000 24 C 2.785004 2.415778 1.398793 0.000000 25 C 2.417127 2.793621 2.422209 1.392322 0.000000 26 H 3.408060 3.880995 3.402584 2.146473 1.087519 27 H 3.872372 3.401877 2.158063 1.087384 2.149123 28 H 3.403341 2.158702 1.087201 2.160128 3.406472 29 H 2.152494 1.087245 2.157820 3.403596 3.880855 30 H 1.088591 2.155052 3.403092 3.873593 3.402907 31 H 2.637255 4.029313 4.841312 4.611141 3.467163 32 H 4.194191 5.202543 5.197095 4.170223 2.818851 26 27 28 29 30 26 H 0.000000 27 H 2.463880 0.000000 28 H 4.297125 2.487496 0.000000 29 H 4.968224 4.303530 2.489741 0.000000 30 H 4.308251 4.960958 4.302639 2.478423 0.000000 31 H 3.833567 5.571899 5.907648 4.696782 2.359798 32 H 2.188212 4.637473 6.212978 6.221637 4.676450 31 32 31 H 0.000000 32 H 3.065567 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116080 0.605620 0.450366 2 6 0 -0.295819 0.263887 0.760633 3 6 0 -1.204669 1.428426 0.839434 4 6 0 -2.531198 1.521461 0.563647 5 6 0 -3.536729 0.548063 0.124994 6 6 0 -4.607253 1.059601 -0.637278 7 6 0 -5.619035 0.225995 -1.105571 8 6 0 -5.599249 -1.136012 -0.794220 9 6 0 -4.559521 -1.648206 -0.015353 10 6 0 -3.535977 -0.821294 0.448022 11 1 0 -2.734151 -1.223140 1.053622 12 1 0 -4.547417 -2.703859 0.245496 13 1 0 -6.392713 -1.789860 -1.148341 14 1 0 -6.427256 0.639256 -1.704240 15 1 0 -4.631375 2.122004 -0.875133 16 1 0 -2.925166 2.538670 0.616189 17 1 0 -0.706369 2.369008 1.072415 18 8 0 -0.646733 -0.912724 0.930344 19 6 0 2.033484 -0.373500 0.301182 20 6 0 3.451457 -0.218257 -0.014991 21 6 0 4.274202 -1.358047 0.017687 22 6 0 5.636337 -1.267256 -0.264916 23 6 0 6.201457 -0.032910 -0.590875 24 6 0 5.392892 1.107690 -0.634171 25 6 0 4.032489 1.018458 -0.351499 26 1 0 3.416780 1.913383 -0.403546 27 1 0 5.826134 2.070462 -0.894506 28 1 0 7.262899 0.041454 -0.814067 29 1 0 6.256037 -2.160005 -0.232163 30 1 0 3.834740 -2.321029 0.271794 31 1 0 1.671762 -1.393268 0.443335 32 1 0 1.376283 1.656404 0.343852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4234803 0.1308405 0.1250095 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.5941920503 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002959 -0.000034 -0.000100 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744850309 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10573606D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431976010 words. Actual scratch disk usage= 1417692234 words. GetIJB would need an additional 58466732 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175164561D+00 E2= -0.3121417520D+00 alpha-beta T2 = 0.6122476383D+00 E2= -0.1696289775D+01 beta-beta T2 = 0.1175164561D+00 E2= -0.3121417520D+00 ANorm= 0.1359146994D+01 E2 = -0.2320573279D+01 EUMP2 = -0.72906542358787D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=1.30D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.82D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.07D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.71D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.19D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.92D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.67D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.85D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.05D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.13D-09 Max=5.00D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.24D-10 Max=1.51D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.37D-10 Max=6.56D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.47D-11 Max=2.62D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.41D-11 Max=1.30D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.27D-11 Max=3.33D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220634 -0.000008128 0.000155493 2 6 -0.000264632 -0.000256144 -0.000095360 3 6 0.000266592 -0.000150679 0.000282216 4 6 0.000014482 0.000206809 -0.000248532 5 6 0.000025918 0.000078367 0.000394144 6 6 -0.000086095 -0.000160243 -0.000057334 7 6 -0.000193230 0.000064357 -0.000183350 8 6 0.000182710 -0.000149092 -0.000062581 9 6 0.000097367 0.000073447 -0.000025752 10 6 0.000021288 -0.000061591 -0.000011591 11 1 -0.000014035 0.000020492 0.000068900 12 1 -0.000081117 -0.000019119 0.000027407 13 1 -0.000076100 0.000087416 0.000018521 14 1 0.000084502 -0.000057904 0.000109866 15 1 0.000007972 0.000090873 -0.000039021 16 1 0.000065327 -0.000074281 0.000012032 17 1 -0.000016404 -0.000003050 -0.000054318 18 8 0.000014894 0.000235162 -0.000150653 19 6 -0.000097561 -0.000141389 -0.000065177 20 6 -0.000056871 -0.000038417 -0.000072799 21 6 0.000110293 0.000002284 -0.000146846 22 6 0.000141487 0.000021426 0.000084289 23 6 0.000022590 -0.000047631 0.000146839 24 6 -0.000064167 -0.000084137 0.000136295 25 6 -0.000057776 0.000123187 -0.000157643 26 1 -0.000069573 0.000064602 -0.000109496 27 1 0.000045535 0.000040561 -0.000060893 28 1 -0.000016787 0.000019259 -0.000061807 29 1 -0.000066786 -0.000004989 -0.000052431 30 1 -0.000026208 -0.000019811 0.000034324 31 1 -0.000002582 0.000104069 0.000020778 32 1 -0.000131665 0.000044292 0.000164481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394144 RMS 0.000116463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386267 RMS 0.000102712 Search for a local minimum. Step number 27 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -5.86D-06 DEPred=-5.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.7105D-01 3.7084D-01 Trust test= 1.00D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00006 0.00122 0.00220 0.00772 0.01457 Eigenvalues --- 0.02453 0.02664 0.02752 0.02753 0.02760 Eigenvalues --- 0.02774 0.02777 0.02779 0.02799 0.02808 Eigenvalues --- 0.02813 0.02836 0.02845 0.02859 0.02860 Eigenvalues --- 0.02865 0.02872 0.02873 0.02881 0.02886 Eigenvalues --- 0.02933 0.03155 0.03646 0.04894 0.15648 Eigenvalues --- 0.15831 0.15884 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16030 0.16102 0.16526 0.21508 0.21889 Eigenvalues --- 0.22000 0.22003 0.22016 0.22086 0.23028 Eigenvalues --- 0.23065 0.23910 0.24073 0.24953 0.25367 Eigenvalues --- 0.28998 0.33067 0.33103 0.33161 0.33181 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33334 0.33557 0.34213 0.34289 0.36496 Eigenvalues --- 0.43581 0.49652 0.50125 0.50262 0.50612 Eigenvalues --- 0.51338 0.53001 0.53440 0.54685 0.55360 Eigenvalues --- 0.55466 0.56342 0.56560 0.56794 0.57076 Eigenvalues --- 0.57125 0.58347 0.72639 1.00821 1.12635 Eigenvalue 1 is 5.60D-05 Eigenvector: D46 D45 D48 D47 D1 1 -0.45837 -0.45495 -0.41051 -0.40709 0.19385 D2 D3 D4 D20 D19 1 0.19242 0.19169 0.19026 -0.13852 -0.12102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.02351819D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64880 0.00000 1.58548 0.00000 -1.23428 Iteration 1 RMS(Cart)= 0.13407617 RMS(Int)= 0.00647011 Iteration 2 RMS(Cart)= 0.01871758 RMS(Int)= 0.00009597 Iteration 3 RMS(Cart)= 0.00021137 RMS(Int)= 0.00001994 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80706 0.00001 -0.00096 0.00093 -0.00002 2.80704 R2 2.55117 0.00027 0.00036 -0.00143 -0.00107 2.55011 R3 2.05555 -0.00016 -0.00020 0.00111 0.00091 2.05646 R4 2.79550 0.00036 0.00014 -0.00505 -0.00491 2.79058 R5 2.34231 -0.00017 0.00047 0.00070 0.00117 2.34348 R6 2.56641 0.00003 0.00049 0.00206 0.00255 2.56896 R7 2.05909 0.00002 0.00001 -0.00044 -0.00043 2.05866 R8 2.77154 0.00021 -0.00063 -0.00288 -0.00351 2.76803 R9 2.06377 0.00005 0.00001 -0.00041 -0.00041 2.06336 R10 2.66495 -0.00018 0.00031 0.00260 0.00291 2.66786 R11 2.65873 0.00002 0.00063 0.00064 0.00126 2.66000 R12 2.63066 -0.00006 0.00006 -0.00036 -0.00030 2.63036 R13 2.05786 0.00005 0.00000 -0.00047 -0.00048 2.05738 R14 2.64048 -0.00011 -0.00009 0.00070 0.00062 2.64109 R15 2.05486 0.00008 0.00002 -0.00073 -0.00070 2.05416 R16 2.63887 -0.00008 0.00021 0.00010 0.00031 2.63918 R17 2.05495 0.00007 0.00001 -0.00059 -0.00057 2.05437 R18 2.63625 -0.00005 -0.00015 0.00029 0.00014 2.63639 R19 2.05502 0.00008 0.00006 -0.00071 -0.00066 2.05437 R20 2.04506 -0.00006 0.00016 0.00001 0.00017 2.04523 R21 2.76101 0.00027 -0.00018 -0.00065 -0.00083 2.76019 R22 2.06229 -0.00003 -0.00002 -0.00013 -0.00015 2.06215 R23 2.65713 -0.00004 0.00027 -0.00056 -0.00030 2.65683 R24 2.65928 0.00014 0.00030 -0.00115 -0.00085 2.65843 R25 2.63447 -0.00009 -0.00003 0.00065 0.00060 2.63507 R26 2.05714 0.00005 0.00001 -0.00045 -0.00044 2.05670 R27 2.63833 -0.00012 0.00004 0.00089 0.00093 2.63926 R28 2.05460 0.00008 0.00003 -0.00073 -0.00071 2.05389 R29 2.64334 -0.00010 0.00006 0.00019 0.00025 2.64359 R30 2.05451 0.00007 0.00001 -0.00062 -0.00061 2.05390 R31 2.63111 -0.00012 -0.00002 0.00107 0.00106 2.63217 R32 2.05486 0.00008 0.00003 -0.00076 -0.00073 2.05413 R33 2.05511 -0.00009 -0.00010 0.00047 0.00037 2.05548 A1 2.09687 0.00002 0.00038 0.00100 0.00138 2.09824 A2 2.06016 -0.00008 -0.00006 0.00271 0.00265 2.06281 A3 2.12614 0.00006 -0.00033 -0.00370 -0.00403 2.12211 A4 1.99762 -0.00013 0.00002 -0.00001 0.00001 1.99763 A5 2.11306 -0.00011 -0.00027 -0.00234 -0.00261 2.11045 A6 2.17250 0.00024 0.00024 0.00236 0.00260 2.17510 A7 2.26948 0.00039 0.00325 0.00456 0.00779 2.27727 A8 1.99321 -0.00025 -0.00143 -0.00016 -0.00162 1.99160 A9 2.01637 -0.00014 -0.00159 -0.00365 -0.00526 2.01111 A10 2.32532 0.00026 0.00279 0.00965 0.01242 2.33775 A11 1.98930 -0.00014 -0.00169 -0.00508 -0.00680 1.98251 A12 1.96627 -0.00012 -0.00113 -0.00522 -0.00637 1.95990 A13 2.02792 -0.00006 -0.00113 -0.00427 -0.00542 2.02251 A14 2.18576 0.00005 0.00169 0.00647 0.00815 2.19391 A15 2.06866 0.00001 -0.00039 -0.00199 -0.00239 2.06627 A16 2.11338 0.00000 0.00031 0.00149 0.00180 2.11518 A17 2.08147 0.00000 -0.00007 -0.00035 -0.00045 2.08102 A18 2.08821 0.00000 -0.00026 -0.00095 -0.00123 2.08698 A19 2.09261 0.00001 -0.00001 -0.00004 -0.00007 2.09254 A20 2.09190 0.00000 -0.00013 -0.00008 -0.00024 2.09166 A21 2.09863 -0.00002 0.00012 0.00027 0.00035 2.09898 A22 2.08559 0.00001 -0.00013 -0.00092 -0.00106 2.08453 A23 2.09810 -0.00001 0.00011 0.00031 0.00038 2.09848 A24 2.09945 0.00000 0.00003 0.00048 0.00047 2.09993 A25 2.11080 -0.00002 0.00028 0.00116 0.00145 2.11224 A26 2.09224 -0.00001 -0.00009 0.00029 0.00020 2.09244 A27 2.08010 0.00003 -0.00019 -0.00142 -0.00162 2.07848 A28 2.09470 -0.00002 -0.00003 0.00050 0.00046 2.09516 A29 2.08321 0.00006 -0.00048 -0.00190 -0.00239 2.08082 A30 2.10527 -0.00004 0.00052 0.00142 0.00193 2.10720 A31 2.22227 0.00036 0.00084 -0.01119 -0.01044 2.21183 A32 2.02426 -0.00018 -0.00052 0.00531 0.00471 2.02896 A33 2.03661 -0.00018 -0.00033 0.00570 0.00529 2.04190 A34 2.06771 -0.00021 -0.00050 0.00490 0.00441 2.07211 A35 2.14819 0.00035 0.00083 -0.00723 -0.00639 2.14180 A36 2.06729 -0.00014 -0.00034 0.00233 0.00198 2.06927 A37 2.11088 0.00007 0.00023 -0.00186 -0.00167 2.10921 A38 2.07863 -0.00005 -0.00026 0.00136 0.00110 2.07973 A39 2.09367 -0.00002 0.00003 0.00048 0.00052 2.09419 A40 2.09485 0.00001 -0.00001 0.00033 0.00030 2.09515 A41 2.09130 0.00002 0.00001 -0.00050 -0.00048 2.09082 A42 2.09703 -0.00003 0.00001 0.00016 0.00017 2.09720 A43 2.08768 0.00000 -0.00008 0.00049 0.00040 2.08807 A44 2.09854 -0.00001 0.00003 -0.00029 -0.00027 2.09827 A45 2.09696 0.00000 0.00005 -0.00023 -0.00019 2.09677 A46 2.10163 0.00002 0.00012 -0.00078 -0.00066 2.10096 A47 2.09333 -0.00003 -0.00001 0.00058 0.00055 2.09387 A48 2.08822 0.00001 -0.00010 0.00017 0.00004 2.08826 A49 2.10400 0.00004 0.00008 -0.00064 -0.00062 2.10338 A50 2.09541 0.00009 0.00030 -0.00340 -0.00317 2.09223 A51 2.08372 -0.00012 -0.00039 0.00386 0.00340 2.08711 D1 -3.09764 -0.00016 0.02583 0.05967 0.08550 -3.01214 D2 0.04142 -0.00019 0.02483 0.06233 0.08715 0.12857 D3 0.03761 -0.00013 0.02408 0.06138 0.08546 0.12307 D4 -3.10651 -0.00016 0.02308 0.06404 0.08712 -3.01940 D5 3.13084 0.00001 -0.00217 -0.00541 -0.00758 3.12326 D6 -0.02191 -0.00001 -0.00584 -0.02539 -0.03123 -0.05315 D7 -0.00416 -0.00002 -0.00035 -0.00721 -0.00757 -0.01173 D8 3.12627 -0.00004 -0.00403 -0.02719 -0.03122 3.09505 D9 2.61898 -0.00007 -0.00496 -0.00898 -0.01393 2.60505 D10 -0.41937 -0.00003 -0.00761 -0.01813 -0.02575 -0.44512 D11 -0.51999 -0.00003 -0.00392 -0.01173 -0.01565 -0.53564 D12 2.72485 0.00001 -0.00657 -0.02089 -0.02746 2.69738 D13 0.02160 0.00007 -0.00482 -0.01561 -0.02043 0.00118 D14 -3.04034 0.00002 -0.00400 -0.00388 -0.00787 -3.04822 D15 3.05884 0.00003 -0.00213 -0.00618 -0.00832 3.05052 D16 -0.00311 -0.00003 -0.00131 0.00555 0.00423 0.00112 D17 -2.64166 0.00002 -0.01932 -0.04364 -0.06295 -2.70462 D18 0.54471 0.00002 -0.02415 -0.04914 -0.07330 0.47141 D19 0.42107 0.00008 -0.02015 -0.05527 -0.07541 0.34566 D20 -2.67574 0.00007 -0.02498 -0.06077 -0.08576 -2.76150 D21 -3.14095 -0.00001 -0.00390 0.00208 -0.00178 3.14046 D22 0.01785 0.00002 -0.00266 -0.01075 -0.01338 0.00447 D23 -0.04099 0.00000 0.00065 0.00743 0.00807 -0.03292 D24 3.11781 0.00003 0.00189 -0.00540 -0.00353 3.11428 D25 3.12688 0.00001 0.00494 -0.00108 0.00390 3.13077 D26 -0.01877 0.00000 0.00738 0.00439 0.01179 -0.00698 D27 0.03102 0.00001 0.00002 -0.00666 -0.00663 0.02440 D28 -3.11463 0.00000 0.00245 -0.00118 0.00127 -3.11336 D29 0.02653 0.00001 -0.00060 -0.00835 -0.00895 0.01759 D30 -3.12559 -0.00004 -0.00213 0.00846 0.00632 -3.11927 D31 -3.13233 -0.00002 -0.00184 0.00453 0.00270 -3.12963 D32 -0.00127 -0.00007 -0.00337 0.02134 0.01797 0.01670 D33 -0.00168 -0.00002 -0.00013 0.00840 0.00826 0.00658 D34 3.13006 0.00004 0.00111 -0.00680 -0.00569 3.12437 D35 -3.13270 0.00003 0.00141 -0.00847 -0.00707 -3.13977 D36 -0.00096 0.00008 0.00265 -0.02367 -0.02102 -0.02198 D37 -0.00794 0.00002 0.00082 -0.00777 -0.00696 -0.01490 D38 3.12263 0.00002 0.00059 -0.00416 -0.00356 3.11906 D39 -3.13968 -0.00003 -0.00043 0.00744 0.00700 -3.13267 D40 -0.00911 -0.00003 -0.00066 0.01106 0.01040 0.00129 D41 -0.00712 -0.00002 -0.00077 0.00693 0.00618 -0.00094 D42 3.13858 -0.00001 -0.00323 0.00140 -0.00182 3.13676 D43 -3.13776 -0.00002 -0.00054 0.00333 0.00280 -3.13496 D44 0.00794 -0.00001 -0.00300 -0.00220 -0.00520 0.00274 D45 3.02045 -0.00014 -0.02736 -0.20308 -0.23045 2.79001 D46 -0.12179 -0.00014 -0.02753 -0.20460 -0.23214 -0.35393 D47 -0.10991 -0.00012 -0.02366 -0.18298 -0.20664 -0.31655 D48 3.03103 -0.00012 -0.02384 -0.18450 -0.20833 2.82270 D49 -3.13282 0.00000 0.00203 0.01394 0.01597 -3.11684 D50 0.00473 0.00000 0.00097 0.00703 0.00801 0.01273 D51 0.00940 0.00001 0.00220 0.01538 0.01760 0.02699 D52 -3.13624 0.00001 0.00114 0.00848 0.00963 -3.12662 D53 3.13343 0.00000 -0.00188 -0.01276 -0.01465 3.11878 D54 -0.02007 -0.00002 -0.00473 -0.03072 -0.03542 -0.05549 D55 -0.00881 -0.00001 -0.00205 -0.01427 -0.01634 -0.02515 D56 3.12087 -0.00003 -0.00490 -0.03223 -0.03711 3.08376 D57 -0.00400 0.00000 -0.00091 -0.00681 -0.00771 -0.01170 D58 3.13922 0.00000 -0.00063 -0.00426 -0.00489 3.13434 D59 -3.14150 0.00000 0.00016 0.00016 0.00033 -3.14118 D60 0.00171 0.00000 0.00044 0.00270 0.00315 0.00486 D61 -0.00216 0.00000 -0.00057 -0.00315 -0.00372 -0.00588 D62 -3.13918 0.00000 0.00061 0.00373 0.00435 -3.13483 D63 3.13780 -0.00001 -0.00085 -0.00571 -0.00655 3.13125 D64 0.00078 0.00000 0.00034 0.00117 0.00151 0.00229 D65 0.00272 0.00000 0.00071 0.00421 0.00493 0.00765 D66 -3.13384 0.00001 0.00173 0.01239 0.01413 -3.11971 D67 3.13974 0.00000 -0.00047 -0.00266 -0.00313 3.13661 D68 0.00319 0.00000 0.00054 0.00552 0.00607 0.00925 D69 0.00287 0.00000 0.00063 0.00465 0.00526 0.00813 D70 -3.12689 0.00002 0.00345 0.02254 0.02601 -3.10088 D71 3.13944 0.00000 -0.00039 -0.00350 -0.00390 3.13553 D72 0.00968 0.00001 0.00244 0.01439 0.01685 0.02653 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.597465 0.001800 NO RMS Displacement 0.148546 0.001200 NO Predicted change in Energy=-3.145829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060584 -0.567754 -0.085909 2 6 0 0.102125 -1.018274 1.328932 3 6 0 1.414945 -0.853493 1.984701 4 6 0 1.727519 -0.611752 3.285440 5 6 0 0.935580 -0.426883 4.503728 6 6 0 1.549290 0.324093 5.529637 7 6 0 0.895464 0.568417 6.733909 8 6 0 -0.383583 0.048224 6.950113 9 6 0 -0.989365 -0.720372 5.953740 10 6 0 -0.344825 -0.961682 4.740198 11 1 0 -0.816763 -1.561705 3.972994 12 1 0 -1.975335 -1.146143 6.122318 13 1 0 -0.892787 0.222143 7.894733 14 1 0 1.380261 1.167001 7.500896 15 1 0 2.550050 0.722398 5.371083 16 1 0 2.793485 -0.447282 3.455382 17 1 0 2.259192 -0.851691 1.296207 18 8 0 -0.905795 -1.487853 1.878010 19 6 0 -1.112840 -0.525023 -0.750955 20 6 0 -1.320379 -0.087893 -2.129097 21 6 0 -2.487184 -0.495986 -2.798932 22 6 0 -2.716130 -0.128906 -4.124543 23 6 0 -1.787477 0.665689 -4.800427 24 6 0 -0.632705 1.095478 -4.138023 25 6 0 -0.401772 0.727802 -2.814540 26 1 0 0.481131 1.100368 -2.299951 27 1 0 0.083674 1.730912 -4.652405 28 1 0 -1.966025 0.958737 -5.831711 29 1 0 -3.620850 -0.459576 -4.627959 30 1 0 -3.211273 -1.115537 -2.273218 31 1 0 -1.988749 -0.883751 -0.207903 32 1 0 0.994926 -0.271768 -0.558820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485419 0.000000 3 C 2.490656 1.476713 0.000000 4 C 3.761197 2.575867 1.359435 0.000000 5 C 4.674424 3.335224 2.599478 1.464776 0.000000 6 C 5.877584 4.641353 3.737824 2.438030 1.411770 7 C 6.964038 5.688651 4.984643 3.738590 2.442527 8 C 7.076887 5.742039 5.357529 4.280438 2.819702 9 C 6.132133 4.761192 4.642381 3.809604 2.427774 10 C 4.859100 3.440887 3.271278 2.556049 1.407610 11 H 4.269938 2.851444 3.071708 2.801520 2.154114 12 H 6.559085 5.225777 5.357193 4.695166 3.407433 13 H 8.076108 6.755608 6.435146 5.367213 3.906799 14 H 7.893703 6.670997 5.874693 4.588532 3.423628 15 H 6.135201 5.035996 3.903778 2.608912 2.163253 16 H 4.474819 3.477246 2.056279 1.091885 2.133367 17 H 2.612421 2.163737 1.089394 2.072991 3.495797 18 O 2.374332 1.240119 2.408242 3.111713 3.377975 19 C 1.349457 2.458732 3.739171 4.936359 5.640687 20 C 2.512358 3.853192 4.999147 6.235489 7.014174 21 C 3.722468 4.900670 6.183653 7.402480 8.065292 22 C 4.920701 6.202736 7.410376 8.653728 9.373945 23 C 5.211851 6.631393 7.655154 8.908889 9.755822 24 C 4.434706 5.907243 6.743820 7.974528 8.913864 25 C 3.055759 4.524495 5.369699 6.598337 7.528537 26 H 2.803832 4.219133 4.800815 5.973394 6.987781 27 H 5.112463 6.582914 7.245868 8.437991 9.445454 28 H 6.281048 7.711072 8.706976 9.961484 10.824074 29 H 5.847638 7.046788 8.321157 9.552491 10.205382 30 H 3.973592 4.895258 6.292887 7.452794 7.974812 31 H 2.077138 2.598406 4.048896 5.107649 5.564162 32 H 1.088231 2.217650 2.642786 3.928183 5.065272 6 7 8 9 10 6 C 0.000000 7 C 1.391924 0.000000 8 C 2.414509 1.397607 0.000000 9 C 2.777686 2.412928 1.396593 0.000000 10 C 2.421591 2.802571 2.430049 1.395115 0.000000 11 H 3.402584 3.884816 3.412149 2.158933 1.082292 12 H 3.864692 3.399301 2.155327 1.087123 2.145424 13 H 3.401149 2.159921 1.087127 2.159888 3.413619 14 H 2.150565 1.087015 2.160132 3.401617 3.889560 15 H 1.088718 2.149107 3.399125 3.866333 3.407998 16 H 2.538814 3.922100 4.748940 4.541621 3.429920 17 H 4.450658 5.783171 6.305613 5.680051 4.319037 18 O 4.758673 5.572480 5.325267 4.148203 2.963725 19 C 6.874138 7.826371 7.756731 6.708677 5.561769 20 C 8.189074 9.159344 9.128427 8.114300 6.993027 21 C 9.291433 10.171053 9.988253 8.882741 7.851437 22 C 10.564195 11.464548 11.319018 10.242234 9.214133 23 C 10.860982 11.842658 11.850206 10.872454 9.785352 24 C 9.940814 10.991451 11.140268 10.260030 9.117982 25 C 8.578748 9.637485 9.788290 8.906471 7.741555 26 H 7.940153 9.058989 9.349783 8.579096 7.382273 27 H 10.382733 11.474256 11.733209 10.938488 9.780321 28 H 11.909679 12.893226 12.911553 11.944461 10.866534 29 H 11.424589 12.269715 12.032851 10.907111 9.937143 30 H 9.253109 10.041380 9.716996 8.530877 7.578139 31 H 6.848063 7.656124 7.394750 6.244302 5.214620 32 H 6.142612 7.341642 7.641123 6.822910 5.509130 11 12 13 14 15 11 H 0.000000 12 H 2.476808 0.000000 13 H 4.309053 2.487081 0.000000 14 H 4.971806 4.302458 2.492913 0.000000 15 H 4.302001 4.953273 4.297929 2.470260 0.000000 16 H 3.813626 5.508412 5.809007 4.579224 2.257725 17 H 4.138937 6.427229 7.391119 6.583753 4.378009 18 O 2.098175 4.390311 6.255015 6.625040 5.387915 19 C 4.845416 6.954967 8.680703 8.784734 7.242387 20 C 6.297719 8.344742 10.037735 10.079930 8.478767 21 C 7.055852 8.959542 10.835695 11.126955 9.675088 22 C 8.439823 10.323842 12.161859 12.393976 10.891478 23 C 9.103652 11.073590 12.734375 12.712531 11.057892 24 C 8.537160 10.587829 12.067211 11.811926 10.034551 25 C 7.175282 9.265809 10.732443 10.477441 8.701592 26 H 6.936930 9.056250 10.324269 9.842230 7.954122 27 H 9.276293 11.340706 12.675194 12.235272 10.371616 28 H 10.188507 12.137933 13.788027 13.747707 12.081117 29 H 9.113395 10.897135 12.834519 13.219909 11.809229 30 H 6.704319 8.486077 10.514371 11.037458 9.747111 31 H 4.394664 6.335671 8.250870 8.659180 7.369226 32 H 5.048117 7.363735 8.675827 8.196192 6.210517 16 17 18 19 20 16 H 0.000000 17 H 2.260764 0.000000 18 O 4.153981 3.280296 0.000000 19 C 5.740966 3.958306 2.807377 0.000000 20 C 6.945462 5.012926 4.264818 1.460627 0.000000 21 C 8.185615 6.278916 5.035710 2.466552 1.405935 22 C 9.376166 7.393293 6.415192 3.756135 2.435489 23 C 9.506961 7.473080 7.072243 4.274477 2.814617 24 C 8.472231 6.456423 6.552925 3.785338 2.430853 25 C 7.134593 5.145267 5.213750 2.516659 1.406780 26 H 6.392658 4.461434 5.106644 2.753549 2.164854 27 H 8.821781 6.840227 7.347504 4.662854 3.412697 28 H 10.529954 8.481588 8.157799 5.361302 3.901493 29 H 10.319120 8.356099 7.124360 4.617960 3.416815 30 H 8.325895 6.537308 4.763039 2.658836 2.156919 31 H 6.039861 4.506482 2.426677 1.091241 2.184284 32 H 4.402209 2.318579 3.321106 2.131603 2.803608 21 22 23 24 25 21 C 0.000000 22 C 1.394420 0.000000 23 C 2.417656 1.396638 0.000000 24 C 2.786578 2.416600 1.398927 0.000000 25 C 2.418025 2.793977 2.422351 1.392883 0.000000 26 H 3.407084 3.881073 3.404101 2.149224 1.087715 27 H 3.873467 3.402420 2.158198 1.086998 2.149334 28 H 3.403759 2.158714 1.086878 2.159866 3.406397 29 H 2.152176 1.086870 2.158060 3.404003 3.880826 30 H 1.088358 2.155461 3.403931 3.874932 3.403560 31 H 2.666877 4.054497 4.851036 4.604568 3.451110 32 H 4.146501 5.148468 5.158665 4.162840 2.835168 26 27 28 29 30 26 H 0.000000 27 H 2.467711 0.000000 28 H 4.299065 2.487626 0.000000 29 H 4.967825 4.303758 2.489795 0.000000 30 H 4.306366 4.961802 4.303037 2.478476 0.000000 31 H 3.796538 5.557427 5.917981 4.730811 2.411185 32 H 2.275584 4.647423 6.171285 6.156179 4.619871 31 32 31 H 0.000000 32 H 3.065939 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130300 0.545168 0.553098 2 6 0 -0.281285 0.186294 0.844825 3 6 0 -1.193927 1.341251 0.962466 4 6 0 -2.517710 1.452913 0.674030 5 6 0 -3.527362 0.525563 0.158092 6 6 0 -4.622124 1.115764 -0.509930 7 6 0 -5.644715 0.337655 -1.045008 8 6 0 -5.607669 -1.052544 -0.906155 9 6 0 -4.544296 -1.645894 -0.222308 10 6 0 -3.510523 -0.873895 0.308425 11 1 0 -2.690964 -1.338230 0.841408 12 1 0 -4.518842 -2.724846 -0.091725 13 1 0 -6.411445 -1.664411 -1.307909 14 1 0 -6.466888 0.813725 -1.573202 15 1 0 -4.661894 2.199017 -0.611357 16 1 0 -2.903566 2.468953 0.778873 17 1 0 -0.702992 2.268207 1.256602 18 8 0 -0.624503 -0.998688 0.970980 19 6 0 2.032492 -0.418834 0.274197 20 6 0 3.443158 -0.226904 -0.052325 21 6 0 4.326114 -1.309878 0.103267 22 6 0 5.686624 -1.167777 -0.167341 23 6 0 6.186734 0.057938 -0.612437 24 6 0 5.314687 1.137091 -0.791205 25 6 0 3.955798 0.997101 -0.519275 26 1 0 3.283315 1.832923 -0.698975 27 1 0 5.694767 2.087568 -1.156852 28 1 0 7.245635 0.170169 -0.830239 29 1 0 6.354969 -2.014548 -0.034748 30 1 0 3.937423 -2.265341 0.450444 31 1 0 1.672413 -1.447472 0.329474 32 1 0 1.406312 1.597736 0.565868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4092860 0.1307060 0.1255126 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.2202902494 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.023595 -0.000806 -0.001386 Ang= -2.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744453336 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1434590060 words. Actual scratch disk usage= 1420410220 words. GetIJB would need an additional 58468422 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175624801D+00 E2= -0.3122026816D+00 alpha-beta T2 = 0.6123868909D+00 E2= -0.1696462095D+01 beta-beta T2 = 0.1175624801D+00 E2= -0.3122026816D+00 ANorm= 0.1359232081D+01 E2 = -0.2320867458D+01 EUMP2 = -0.72906532079378D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=8.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.95D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.03D-05 Max=1.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.70D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.70D-06 Max=2.18D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.80D-06 Max=6.08D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-07 Max=6.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=9.74D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.60D-08 Max=4.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.99D-09 Max=1.79D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.08D-09 Max=3.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.21D-10 Max=2.03D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.31D-10 Max=6.49D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.25D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.02D-11 Max=8.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000853720 0.000258967 0.000004855 2 6 -0.001862476 -0.001165190 -0.000427388 3 6 0.001271113 -0.000077693 0.001755081 4 6 0.000310067 0.000556406 -0.001630313 5 6 0.000036460 0.000434475 0.001928289 6 6 -0.000498528 -0.000750444 -0.000383190 7 6 -0.000931584 0.000349766 -0.000591347 8 6 0.000906157 -0.000619109 -0.000251689 9 6 0.000229531 0.000055037 -0.000403355 10 6 0.000329566 0.000267915 -0.000292474 11 1 -0.000231906 -0.000307012 -0.000130233 12 1 -0.000355936 -0.000030038 0.000115723 13 1 -0.000301322 0.000362955 0.000072940 14 1 0.000333789 -0.000261104 0.000463144 15 1 0.000038713 0.000378423 -0.000164025 16 1 0.000261312 -0.000468917 0.000030476 17 1 -0.000005328 0.000085352 -0.000326196 18 8 0.000443136 0.000959884 0.000358904 19 6 -0.000658266 -0.000998808 0.000222014 20 6 0.000000281 0.000276361 -0.000714143 21 6 0.000183786 0.000117762 -0.000532890 22 6 0.000508737 0.000102010 0.000557149 23 6 0.000376270 0.000003161 0.000639844 24 6 -0.000658394 -0.000281987 0.000057536 25 6 -0.000040561 0.000167402 0.000017565 26 1 0.000128655 -0.000356785 0.000086417 27 1 0.000197490 0.000190278 -0.000228225 28 1 -0.000039665 0.000048184 -0.000278403 29 1 -0.000269087 -0.000072681 -0.000221017 30 1 -0.000122857 -0.000137581 0.000096685 31 1 -0.000029602 0.000259202 0.000169212 32 1 -0.000403270 0.000653807 -0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001928289 RMS 0.000555000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002150986 RMS 0.000418844 Search for a local minimum. Step number 28 out of a maximum of 166 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 25 27 28 DE= 1.03D-04 DEPred=-3.15D-05 R=-3.27D+00 Trust test=-3.27D+00 RLast= 5.08D-01 DXMaxT set to 1.85D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00088 0.00133 0.00269 0.00575 0.01441 Eigenvalues --- 0.02510 0.02666 0.02753 0.02759 0.02763 Eigenvalues --- 0.02775 0.02778 0.02793 0.02803 0.02813 Eigenvalues --- 0.02835 0.02845 0.02847 0.02860 0.02865 Eigenvalues --- 0.02867 0.02873 0.02875 0.02882 0.02888 Eigenvalues --- 0.02934 0.03157 0.03693 0.04984 0.15645 Eigenvalues --- 0.15823 0.15982 0.15994 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16016 Eigenvalues --- 0.16044 0.16099 0.16524 0.21609 0.21915 Eigenvalues --- 0.22000 0.22007 0.22019 0.22210 0.23049 Eigenvalues --- 0.23275 0.23895 0.24119 0.25008 0.25367 Eigenvalues --- 0.29845 0.33067 0.33106 0.33161 0.33181 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33335 0.33561 0.34269 0.34307 0.36450 Eigenvalues --- 0.43606 0.49734 0.50119 0.50267 0.50579 Eigenvalues --- 0.51302 0.52972 0.53523 0.54683 0.55382 Eigenvalues --- 0.55479 0.56348 0.56562 0.56794 0.57108 Eigenvalues --- 0.57131 0.58319 0.71512 1.00926 1.15043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.16850804D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12884 -0.66383 3.30370 -1.84862 0.07991 Iteration 1 RMS(Cart)= 0.12221038 RMS(Int)= 0.01468664 Iteration 2 RMS(Cart)= 0.05801869 RMS(Int)= 0.00100698 Iteration 3 RMS(Cart)= 0.00171102 RMS(Int)= 0.00000263 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000253 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80704 0.00019 0.00029 0.00001 0.00030 2.80734 R2 2.55011 0.00041 0.00125 0.00012 0.00137 2.55147 R3 2.05646 -0.00017 -0.00109 -0.00019 -0.00127 2.05519 R4 2.79058 0.00132 0.00638 -0.00004 0.00634 2.79692 R5 2.34348 -0.00056 -0.00152 -0.00002 -0.00155 2.34194 R6 2.56896 -0.00116 -0.00317 0.00007 -0.00310 2.56586 R7 2.05866 0.00020 0.00060 -0.00005 0.00054 2.05920 R8 2.76803 0.00053 0.00425 -0.00003 0.00422 2.77225 R9 2.06336 0.00019 0.00050 0.00003 0.00053 2.06390 R10 2.66786 -0.00096 -0.00364 0.00002 -0.00362 2.66424 R11 2.66000 -0.00019 -0.00151 0.00003 -0.00148 2.65852 R12 2.63036 -0.00005 0.00034 -0.00004 0.00029 2.63065 R13 2.05738 0.00020 0.00059 0.00002 0.00061 2.05799 R14 2.64109 -0.00038 -0.00076 -0.00002 -0.00078 2.64031 R15 2.05416 0.00033 0.00087 0.00002 0.00089 2.05505 R16 2.63918 -0.00014 -0.00041 -0.00003 -0.00044 2.63874 R17 2.05437 0.00026 0.00071 0.00001 0.00073 2.05510 R18 2.63639 -0.00043 -0.00011 -0.00003 -0.00014 2.63624 R19 2.05437 0.00035 0.00081 0.00003 0.00085 2.05521 R20 2.04523 0.00036 -0.00021 -0.00002 -0.00023 2.04501 R21 2.76019 0.00047 0.00103 0.00021 0.00124 2.76142 R22 2.06215 0.00002 0.00019 -0.00005 0.00014 2.06229 R23 2.65683 -0.00014 0.00035 -0.00006 0.00029 2.65712 R24 2.65843 -0.00018 0.00103 0.00003 0.00106 2.65949 R25 2.63507 -0.00040 -0.00075 -0.00002 -0.00077 2.63431 R26 2.05670 0.00021 0.00055 0.00001 0.00055 2.05725 R27 2.63926 -0.00012 -0.00116 -0.00003 -0.00120 2.63807 R28 2.05389 0.00035 0.00087 0.00003 0.00090 2.05479 R29 2.64359 -0.00053 -0.00031 -0.00007 -0.00038 2.64321 R30 2.05390 0.00028 0.00075 0.00002 0.00077 2.05467 R31 2.63217 -0.00012 -0.00132 0.00000 -0.00132 2.63085 R32 2.05413 0.00035 0.00090 0.00003 0.00093 2.05506 R33 2.05548 0.00002 -0.00044 -0.00012 -0.00056 2.05493 A1 2.09824 0.00041 -0.00170 0.00010 -0.00160 2.09665 A2 2.06281 0.00013 -0.00349 -0.00009 -0.00359 2.05922 A3 2.12211 -0.00055 0.00520 0.00000 0.00519 2.12731 A4 1.99763 0.00002 -0.00058 0.00015 -0.00043 1.99721 A5 2.11045 0.00047 0.00297 -0.00013 0.00284 2.11329 A6 2.17510 -0.00049 -0.00239 -0.00002 -0.00241 2.17269 A7 2.27727 -0.00121 -0.00857 0.00012 -0.00844 2.26883 A8 1.99160 0.00035 0.00089 -0.00007 0.00082 1.99242 A9 2.01111 0.00086 0.00636 -0.00001 0.00636 2.01747 A10 2.33775 -0.00215 -0.01491 0.00029 -0.01462 2.32312 A11 1.98251 0.00099 0.00811 -0.00007 0.00805 1.99056 A12 1.95990 0.00119 0.00776 -0.00024 0.00752 1.96742 A13 2.02251 0.00123 0.00689 -0.00031 0.00658 2.02909 A14 2.19391 -0.00165 -0.01032 0.00035 -0.00997 2.18395 A15 2.06627 0.00042 0.00301 -0.00003 0.00298 2.06925 A16 2.11518 -0.00028 -0.00224 0.00003 -0.00221 2.11297 A17 2.08102 0.00015 0.00056 0.00001 0.00057 2.08159 A18 2.08698 0.00014 0.00152 -0.00004 0.00148 2.08846 A19 2.09254 0.00002 0.00011 0.00000 0.00011 2.09264 A20 2.09166 0.00003 0.00030 -0.00001 0.00030 2.09196 A21 2.09898 -0.00005 -0.00050 0.00001 -0.00048 2.09850 A22 2.08453 0.00016 0.00131 -0.00001 0.00129 2.08583 A23 2.09848 -0.00006 -0.00053 0.00002 -0.00051 2.09797 A24 2.09993 -0.00010 -0.00055 -0.00001 -0.00056 2.09937 A25 2.11224 -0.00025 -0.00177 0.00004 -0.00173 2.11051 A26 2.09244 0.00002 -0.00026 -0.00002 -0.00028 2.09216 A27 2.07848 0.00023 0.00199 -0.00002 0.00197 2.08045 A28 2.09516 -0.00007 -0.00064 -0.00002 -0.00066 2.09450 A29 2.08082 0.00019 0.00283 0.00002 0.00285 2.08367 A30 2.10720 -0.00011 -0.00221 0.00001 -0.00220 2.10500 A31 2.21183 -0.00125 0.01284 0.00008 0.01293 2.22476 A32 2.02896 0.00056 -0.00581 -0.00007 -0.00587 2.02309 A33 2.04190 0.00069 -0.00658 0.00000 -0.00657 2.03533 A34 2.07211 0.00056 -0.00540 -0.00006 -0.00546 2.06666 A35 2.14180 -0.00066 0.00780 0.00013 0.00793 2.14973 A36 2.06927 0.00010 -0.00241 -0.00007 -0.00247 2.06680 A37 2.10921 -0.00017 0.00203 0.00003 0.00206 2.11127 A38 2.07973 0.00008 -0.00134 -0.00002 -0.00136 2.07837 A39 2.09419 0.00009 -0.00063 0.00000 -0.00064 2.09355 A40 2.09515 0.00008 -0.00039 0.00002 -0.00036 2.09479 A41 2.09082 0.00004 0.00060 0.00003 0.00063 2.09146 A42 2.09720 -0.00011 -0.00021 -0.00005 -0.00026 2.09694 A43 2.08807 0.00011 -0.00048 0.00000 -0.00048 2.08759 A44 2.09827 -0.00006 0.00033 0.00000 0.00032 2.09859 A45 2.09677 -0.00005 0.00022 0.00001 0.00023 2.09700 A46 2.10096 -0.00008 0.00082 -0.00003 0.00079 2.10175 A47 2.09387 -0.00003 -0.00069 -0.00004 -0.00072 2.09315 A48 2.08826 0.00011 -0.00005 0.00007 0.00002 2.08828 A49 2.10338 -0.00003 0.00072 0.00006 0.00078 2.10416 A50 2.09223 -0.00019 0.00386 0.00005 0.00392 2.09615 A51 2.08711 0.00023 -0.00416 -0.00010 -0.00425 2.08286 D1 -3.01214 -0.00031 -0.13464 -0.00031 -0.13495 3.13609 D2 0.12857 -0.00052 -0.13411 -0.00047 -0.13458 -0.00601 D3 0.12307 -0.00033 -0.13278 -0.00043 -0.13321 -0.01014 D4 -3.01940 -0.00054 -0.13225 -0.00059 -0.13284 3.13095 D5 3.12326 0.00004 0.01086 0.00006 0.01092 3.13418 D6 -0.05315 0.00024 0.04272 0.00064 0.04336 -0.00979 D7 -0.01173 0.00006 0.00896 0.00019 0.00915 -0.00259 D8 3.09505 0.00026 0.04082 0.00076 0.04158 3.13663 D9 2.60505 0.00014 0.00341 0.00275 0.00616 2.61121 D10 -0.44512 0.00008 0.01997 0.00214 0.02211 -0.42301 D11 -0.53564 0.00036 0.00286 0.00292 0.00577 -0.52986 D12 2.69738 0.00030 0.01941 0.00230 0.02172 2.71910 D13 0.00118 0.00023 0.02731 -0.00103 0.02628 0.02746 D14 -3.04822 -0.00021 0.01063 -0.00067 0.00996 -3.03826 D15 3.05052 0.00027 0.01031 -0.00041 0.00991 3.06042 D16 0.00112 -0.00017 -0.00636 -0.00006 -0.00642 -0.00530 D17 -2.70462 -0.00011 0.07358 -0.00141 0.07217 -2.63245 D18 0.47141 -0.00025 0.08580 -0.00177 0.08403 0.55544 D19 0.34566 0.00032 0.09012 -0.00175 0.08837 0.43403 D20 -2.76150 0.00018 0.10235 -0.00212 0.10023 -2.66127 D21 3.14046 -0.00004 0.00226 -0.00021 0.00204 -3.14069 D22 0.00447 0.00008 0.01667 -0.00045 0.01621 0.02068 D23 -0.03292 0.00005 -0.00942 0.00013 -0.00928 -0.04220 D24 3.11428 0.00016 0.00499 -0.00011 0.00489 3.11917 D25 3.13077 0.00013 -0.00438 0.00024 -0.00414 3.12663 D26 -0.00698 0.00012 -0.01395 0.00006 -0.01389 -0.02088 D27 0.02440 -0.00002 0.00804 -0.00013 0.00791 0.03231 D28 -3.11336 -0.00003 -0.00153 -0.00031 -0.00184 -3.11520 D29 0.01759 0.00001 0.01066 -0.00017 0.01049 0.02808 D30 -3.11927 -0.00019 -0.00848 0.00006 -0.00841 -3.12768 D31 -3.12963 -0.00011 -0.00381 0.00007 -0.00374 -3.13337 D32 0.01670 -0.00031 -0.02295 0.00030 -0.02264 -0.00594 D33 0.00658 -0.00009 -0.01041 0.00020 -0.01020 -0.00363 D34 3.12437 0.00014 0.00742 -0.00008 0.00734 3.13171 D35 -3.13977 0.00011 0.00881 -0.00003 0.00878 -3.13100 D36 -0.02198 0.00034 0.02664 -0.00032 0.02632 0.00434 D37 -0.01490 0.00012 0.00921 -0.00020 0.00901 -0.00589 D38 3.11906 0.00013 0.00457 0.00006 0.00463 3.12370 D39 -3.13267 -0.00012 -0.00864 0.00009 -0.00855 -3.14122 D40 0.00129 -0.00011 -0.01327 0.00035 -0.01292 -0.01164 D41 -0.00094 -0.00005 -0.00807 0.00016 -0.00791 -0.00884 D42 3.13676 -0.00004 0.00163 0.00035 0.00198 3.13874 D43 -3.13496 -0.00007 -0.00345 -0.00010 -0.00355 -3.13851 D44 0.00274 -0.00005 0.00625 0.00009 0.00633 0.00907 D45 2.79001 0.00016 0.30187 -0.00084 0.30102 3.09103 D46 -0.35393 0.00021 0.30408 -0.00066 0.30342 -0.05050 D47 -0.31655 -0.00004 0.26980 -0.00142 0.26837 -0.04817 D48 2.82270 0.00000 0.27201 -0.00123 0.27077 3.09348 D49 -3.11684 -0.00003 -0.02112 0.00000 -0.02112 -3.13796 D50 0.01273 -0.00001 -0.01052 0.00006 -0.01046 0.00227 D51 0.02699 -0.00008 -0.02324 -0.00018 -0.02342 0.00358 D52 -3.12662 -0.00005 -0.01264 -0.00012 -0.01276 -3.13938 D53 3.11878 0.00004 0.01938 0.00003 0.01941 3.13820 D54 -0.05549 0.00015 0.04665 0.00033 0.04698 -0.00851 D55 -0.02515 0.00008 0.02159 0.00022 0.02181 -0.00334 D56 3.08376 0.00020 0.04886 0.00052 0.04938 3.13314 D57 -0.01170 0.00002 0.01019 0.00003 0.01022 -0.00148 D58 3.13434 0.00002 0.00649 0.00003 0.00652 3.14086 D59 -3.14118 0.00000 -0.00050 -0.00003 -0.00052 3.14148 D60 0.00486 -0.00001 -0.00420 -0.00003 -0.00423 0.00064 D61 -0.00588 0.00002 0.00489 0.00008 0.00497 -0.00091 D62 -3.13483 -0.00003 -0.00575 -0.00006 -0.00581 -3.14064 D63 3.13125 0.00003 0.00860 0.00008 0.00868 3.13993 D64 0.00229 -0.00002 -0.00204 -0.00006 -0.00210 0.00020 D65 0.00765 -0.00002 -0.00647 -0.00004 -0.00651 0.00114 D66 -3.11971 -0.00007 -0.01854 -0.00018 -0.01872 -3.13843 D67 3.13661 0.00003 0.00416 0.00010 0.00426 3.14087 D68 0.00925 -0.00002 -0.00791 -0.00004 -0.00795 0.00130 D69 0.00813 -0.00004 -0.00700 -0.00011 -0.00710 0.00102 D70 -3.10088 -0.00014 -0.03420 -0.00041 -0.03461 -3.13549 D71 3.13553 0.00002 0.00503 0.00003 0.00507 3.14060 D72 0.02653 -0.00009 -0.02217 -0.00027 -0.02244 0.00409 Item Value Threshold Converged? Maximum Force 0.002151 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.720187 0.001800 NO RMS Displacement 0.173413 0.001200 NO Predicted change in Energy=-1.454438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084325 -0.441274 -0.061555 2 6 0 0.127935 -0.911072 1.347107 3 6 0 1.448375 -0.766745 1.999949 4 6 0 1.758129 -0.551622 3.304317 5 6 0 0.945838 -0.415801 4.518341 6 6 0 1.481968 0.394219 5.540166 7 6 0 0.795680 0.591182 6.735197 8 6 0 -0.429232 -0.046312 6.948137 9 6 0 -0.955844 -0.873847 5.954314 10 6 0 -0.279466 -1.067182 4.749629 11 1 0 -0.691016 -1.711737 3.983948 12 1 0 -1.900689 -1.386159 6.120484 13 1 0 -0.965150 0.096757 7.883554 14 1 0 1.221463 1.230401 7.505089 15 1 0 2.440107 0.886946 5.381428 16 1 0 2.821857 -0.385114 3.487583 17 1 0 2.288415 -0.741625 1.306329 18 8 0 -0.879287 -1.379075 1.896963 19 6 0 -1.062630 -0.525665 -0.768917 20 6 0 -1.287617 -0.107252 -2.150819 21 6 0 -2.550389 -0.340957 -2.723416 22 6 0 -2.821758 0.032534 -4.038764 23 6 0 -1.833536 0.649899 -4.807600 24 6 0 -0.573780 0.890997 -4.249641 25 6 0 -0.301454 0.518228 -2.936226 26 1 0 0.682133 0.719262 -2.518342 27 1 0 0.198935 1.374261 -4.842938 28 1 0 -2.041627 0.943475 -5.833613 29 1 0 -3.804590 -0.157658 -4.463254 30 1 0 -3.321926 -0.822230 -2.124863 31 1 0 -1.915866 -0.958741 -0.244129 32 1 0 0.995087 -0.030155 -0.490828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485578 0.000000 3 C 2.493263 1.480065 0.000000 4 C 3.760703 2.572432 1.357793 0.000000 5 C 4.660290 3.312247 2.591912 1.467011 0.000000 6 C 5.833587 4.595534 3.725870 2.443339 1.409856 7 C 6.911428 5.633308 4.969161 3.742092 2.439470 8 C 7.039568 5.694715 5.341255 4.279873 2.816247 9 C 6.120438 4.733108 4.629119 3.806831 2.426565 10 C 4.865346 3.430378 3.261355 2.550789 1.406826 11 H 4.310606 2.874835 3.066962 2.793936 2.155068 12 H 6.561303 5.208277 5.345906 4.691930 3.407517 13 H 8.032163 6.703409 6.417753 5.367128 3.903748 14 H 7.832093 6.610783 5.860602 4.594573 3.421493 15 H 6.077824 4.985454 3.892638 2.617052 2.162154 16 H 4.482591 3.480731 2.060377 1.092167 2.140760 17 H 2.611385 2.167499 1.089682 2.075875 3.496527 18 O 2.375672 1.239300 2.409059 3.101820 3.336255 19 C 1.350181 2.458362 3.745648 4.954653 5.656953 20 C 2.521670 3.858161 5.014923 6.263589 7.039974 21 C 3.746636 4.905875 6.203352 7.412238 8.041906 22 C 4.948536 6.212785 7.439014 8.673952 9.360547 23 C 5.233908 6.645632 7.688988 8.952480 9.789475 24 C 4.443885 5.921440 6.774555 8.036245 8.994136 25 C 3.055029 4.535881 5.392483 6.658140 7.615689 26 H 2.782089 4.231645 4.817706 6.056093 7.132518 27 H 5.115752 6.598822 7.278056 8.515742 9.560112 28 H 6.305066 7.727166 8.744693 10.008757 10.859813 29 H 5.880396 7.056393 8.350905 9.562124 10.163772 30 H 4.000614 4.895305 6.306577 7.440173 7.906399 31 H 2.074095 2.590642 4.048563 5.124008 5.582585 32 H 1.087557 2.214943 2.636665 3.906057 5.024234 6 7 8 9 10 6 C 0.000000 7 C 1.392080 0.000000 8 C 2.414360 1.397194 0.000000 9 C 2.778927 2.413280 1.396359 0.000000 10 C 2.421423 2.801534 2.428589 1.395039 0.000000 11 H 3.402753 3.883694 3.410072 2.157438 1.082170 12 H 3.866379 3.399729 2.155316 1.087571 2.146941 13 H 3.401226 2.159560 1.087512 2.159659 3.412683 14 H 2.151275 1.087486 2.159858 3.401973 3.888989 15 H 1.089040 2.150421 3.399802 3.867954 3.407912 16 H 2.572112 3.950386 4.760232 4.538133 3.417043 17 H 4.457115 5.785952 6.300720 5.669785 4.307704 18 O 4.689672 5.485976 5.243392 4.089403 2.931682 19 C 6.864816 7.811043 7.757828 6.733088 5.600083 20 C 8.189831 9.153646 9.139560 8.148063 7.039461 21 C 9.224271 10.076231 9.905809 8.839092 7.844163 22 C 10.507558 11.378760 11.244661 10.206115 9.214579 23 C 10.868956 11.838598 11.859770 10.904630 9.833825 24 C 10.015648 11.073933 11.237868 10.362497 9.214551 25 C 8.662863 9.733728 9.901296 9.022627 7.847698 26 H 8.104624 9.255122 9.562189 8.775355 7.545823 27 H 10.507878 11.619920 11.892942 11.089101 9.909937 28 H 11.919742 12.889896 12.921015 11.976511 10.915721 29 H 11.327872 12.129656 11.900643 10.823771 9.906106 30 H 9.127421 9.871832 9.554530 8.418676 7.521648 31 H 6.843526 7.646290 7.400764 6.272922 5.256157 32 H 6.065479 7.255430 7.574111 6.786590 5.492021 11 12 13 14 15 11 H 0.000000 12 H 2.476710 0.000000 13 H 4.307288 2.486502 0.000000 14 H 4.971135 4.302482 2.491919 0.000000 15 H 4.302329 4.955373 4.298931 2.472447 0.000000 16 H 3.787689 5.498791 5.822215 4.616439 2.313119 17 H 4.121623 6.414055 7.385693 6.591806 4.391092 18 O 2.121701 4.345277 6.166419 6.532503 5.319279 19 C 4.912697 6.993328 8.675377 8.761280 7.217436 20 C 6.369119 8.392015 10.041627 10.065852 8.462808 21 C 7.094014 8.929116 10.733704 11.014461 9.596942 22 C 8.482126 10.299096 12.066184 12.289958 10.823921 23 C 9.174639 11.116342 12.732850 12.699304 11.051539 24 C 8.635969 10.699795 12.165460 11.895872 10.091632 25 C 7.281024 9.391924 10.848307 10.575799 8.765585 26 H 7.076374 9.259216 10.549905 10.050936 8.094749 27 H 9.393046 11.498911 12.843314 12.391127 10.478454 28 H 10.259572 12.179798 13.785370 13.735030 12.077512 29 H 9.135903 10.823565 12.671655 13.054852 11.704923 30 H 6.710475 8.385921 10.323146 10.843968 9.615961 31 H 4.465859 6.378967 8.250890 8.642081 7.350372 32 H 5.068953 7.343957 8.601681 8.097835 6.116580 16 17 18 19 20 16 H 0.000000 17 H 2.273660 0.000000 18 O 4.149277 3.284742 0.000000 19 C 5.764268 3.947504 2.805146 0.000000 20 C 6.982590 5.014211 4.262489 1.461281 0.000000 21 C 8.212155 6.309787 5.021770 2.463252 1.406086 22 C 9.416513 7.435268 6.403022 3.754733 2.436691 23 C 9.568385 7.503795 7.069547 4.276354 2.815988 24 C 8.545376 6.459599 6.559521 3.789637 2.431279 25 C 7.199751 5.127760 5.224306 2.523159 1.407340 26 H 6.470641 4.398004 5.131858 2.766682 2.167513 27 H 8.909136 6.830548 7.360007 4.668931 3.413535 28 H 10.597326 8.518662 8.155188 5.363577 3.903271 29 H 10.352649 8.411529 7.106450 4.615398 3.418340 30 H 8.332868 6.576892 4.738317 2.651595 2.156451 31 H 6.058114 4.486317 2.415668 1.091315 2.180642 32 H 4.392134 2.325653 3.321809 2.134728 2.823518 21 22 23 24 25 21 C 0.000000 22 C 1.394015 0.000000 23 C 2.416505 1.396005 0.000000 24 C 2.784611 2.415539 1.398725 0.000000 25 C 2.416857 2.793460 2.422118 1.392185 0.000000 26 H 3.408125 3.880790 3.402073 2.145742 1.087421 27 H 3.872097 3.401693 2.157983 1.087490 2.149124 28 H 3.403224 2.158680 1.087286 2.160161 3.406448 29 H 2.152593 1.087347 2.157725 3.403445 3.880799 30 H 1.088650 2.154950 3.402874 3.873259 3.402703 31 H 2.632706 4.025236 4.839397 4.611600 3.469171 32 H 4.201363 5.211534 5.205584 4.175948 2.821651 26 27 28 29 30 26 H 0.000000 27 H 2.462976 0.000000 28 H 4.296529 2.487395 0.000000 29 H 4.968134 4.303388 2.489662 0.000000 30 H 4.308539 4.960743 4.302524 2.478446 0.000000 31 H 3.838924 5.573538 5.905639 4.691485 2.352190 32 H 2.184120 4.641886 6.222133 6.231639 4.683381 31 32 31 H 0.000000 32 H 3.065417 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110353 0.610054 0.413802 2 6 0 -0.298445 0.269284 0.739540 3 6 0 -1.206776 1.434906 0.822325 4 6 0 -2.534013 1.527957 0.551427 5 6 0 -3.540414 0.550790 0.121982 6 6 0 -4.608436 1.053219 -0.649113 7 6 0 -5.619684 0.214078 -1.108576 8 6 0 -5.602448 -1.143265 -0.777707 9 6 0 -4.564685 -1.646134 0.009686 10 6 0 -3.541732 -0.813721 0.464426 11 1 0 -2.741335 -1.208338 1.076581 12 1 0 -4.554340 -2.698310 0.284691 13 1 0 -6.394860 -1.801483 -1.126294 14 1 0 -6.427475 0.620196 -1.712867 15 1 0 -4.629868 2.112048 -0.902943 16 1 0 -2.928664 2.545002 0.603368 17 1 0 -0.705737 2.375431 1.049878 18 8 0 -0.647113 -0.906212 0.919829 19 6 0 2.038429 -0.365706 0.316045 20 6 0 3.456693 -0.214950 -0.001985 21 6 0 4.269839 -1.362032 0.006604 22 6 0 5.630574 -1.278845 -0.284528 23 6 0 6.204828 -0.044185 -0.592226 24 6 0 5.406993 1.104582 -0.607198 25 6 0 4.047981 1.022851 -0.316365 26 1 0 3.443054 1.926205 -0.338709 27 1 0 5.848357 2.068594 -0.849092 28 1 0 7.265605 0.024643 -0.820713 29 1 0 6.242359 -2.177669 -0.271889 30 1 0 3.823200 -2.325473 0.246301 31 1 0 1.683562 -1.381462 0.498469 32 1 0 1.358699 1.657014 0.255748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4287049 0.1307121 0.1248113 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.4734715547 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999663 0.025900 0.000880 0.001565 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744890395 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10891976D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431976010 words. Actual scratch disk usage= 1417692234 words. GetIJB would need an additional 58466276 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174991204D+00 E2= -0.3121200895D+00 alpha-beta T2 = 0.6122375922D+00 E2= -0.1696286170D+01 beta-beta T2 = 0.1174991204D+00 E2= -0.3121200895D+00 ANorm= 0.1359130543D+01 E2 = -0.2320526349D+01 EUMP2 = -0.72906541674411D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.97D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.86D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.10D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.17D-09 Max=5.72D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.60D-10 Max=1.80D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.50D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.87D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.54D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.31D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021915 -0.000065713 0.000105867 2 6 -0.000011562 0.000005201 -0.000075996 3 6 0.000024752 0.000005836 0.000044058 4 6 -0.000000236 0.000035851 -0.000035407 5 6 0.000004798 -0.000014492 0.000036460 6 6 -0.000001176 -0.000020043 -0.000003388 7 6 -0.000031323 0.000021899 -0.000026564 8 6 0.000024620 -0.000025494 -0.000000133 9 6 0.000011850 0.000017735 -0.000002832 10 6 -0.000006589 -0.000005834 0.000017277 11 1 -0.000002076 0.000001513 -0.000000547 12 1 -0.000009740 -0.000003370 0.000003325 13 1 -0.000011018 0.000013542 0.000001098 14 1 0.000013792 -0.000011411 0.000015692 15 1 -0.000000948 0.000012883 -0.000006000 16 1 0.000009193 -0.000018400 0.000001581 17 1 0.000002450 -0.000002377 -0.000006093 18 8 -0.000011983 0.000001862 0.000000729 19 6 0.000001344 0.000082591 -0.000035355 20 6 -0.000011853 -0.000057384 0.000030849 21 6 0.000028826 -0.000005868 -0.000027988 22 6 0.000013011 0.000006442 -0.000003900 23 6 -0.000028946 -0.000021485 0.000012392 24 6 0.000033561 -0.000028326 0.000061575 25 6 -0.000033463 0.000041186 -0.000086073 26 1 -0.000023296 0.000065841 -0.000061525 27 1 0.000005322 0.000007141 -0.000003781 28 1 -0.000006135 0.000006962 -0.000006025 29 1 -0.000007302 -0.000000899 -0.000007507 30 1 -0.000003320 0.000000475 0.000007653 31 1 0.000000798 0.000009964 -0.000010620 32 1 0.000004736 -0.000055829 0.000061179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105867 RMS 0.000029406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303449 RMS 0.000045969 Search for a local minimum. Step number 29 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.60D-05 DEPred=-1.45D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 3.1184D-01 2.0100D+00 Trust test= 6.60D-01 RLast= 6.70D-01 DXMaxT set to 3.12D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00009 0.00116 0.00250 0.00674 0.01062 Eigenvalues --- 0.02462 0.02652 0.02683 0.02753 0.02759 Eigenvalues --- 0.02763 0.02775 0.02792 0.02798 0.02805 Eigenvalues --- 0.02816 0.02835 0.02845 0.02859 0.02865 Eigenvalues --- 0.02870 0.02872 0.02880 0.02882 0.02894 Eigenvalues --- 0.02981 0.03164 0.03452 0.04733 0.15639 Eigenvalues --- 0.15768 0.15921 0.15993 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16028 0.16107 0.16536 0.21477 0.21954 Eigenvalues --- 0.22000 0.22002 0.22013 0.22144 0.23002 Eigenvalues --- 0.23231 0.23951 0.24045 0.24695 0.25360 Eigenvalues --- 0.32808 0.33069 0.33098 0.33162 0.33180 Eigenvalues --- 0.33214 0.33223 0.33232 0.33249 0.33262 Eigenvalues --- 0.33341 0.33566 0.34286 0.34909 0.37505 Eigenvalues --- 0.45681 0.49804 0.50170 0.50268 0.50900 Eigenvalues --- 0.52111 0.53215 0.53549 0.54771 0.55423 Eigenvalues --- 0.55464 0.56277 0.56516 0.56783 0.57053 Eigenvalues --- 0.57158 0.58176 0.85642 1.00746 1.29460 Eigenvalue 1 is 9.08D-05 Eigenvector: D45 D46 D47 D48 D18 1 0.45492 0.44845 0.44519 0.43871 -0.17367 D20 D17 D19 D12 D3 1 -0.17059 -0.15032 -0.14724 -0.11531 -0.10927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.54997047D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.04966 0.13334 -0.75321 3.57426 -2.00405 Iteration 1 RMS(Cart)= 0.00418159 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80734 -0.00004 0.00006 -0.00006 0.00000 2.80734 R2 2.55147 0.00009 -0.00013 0.00017 0.00004 2.55152 R3 2.05519 -0.00004 0.00019 -0.00024 -0.00005 2.05513 R4 2.79692 0.00004 0.00010 0.00005 0.00015 2.79707 R5 2.34194 0.00001 -0.00003 -0.00002 -0.00005 2.34189 R6 2.56586 0.00000 -0.00014 0.00002 -0.00012 2.56573 R7 2.05920 0.00001 0.00006 -0.00006 0.00000 2.05920 R8 2.77225 0.00003 0.00012 0.00005 0.00017 2.77242 R9 2.06390 0.00001 -0.00002 0.00004 0.00002 2.06391 R10 2.66424 -0.00001 -0.00008 -0.00003 -0.00011 2.66413 R11 2.65852 0.00001 -0.00010 0.00001 -0.00008 2.65844 R12 2.63065 0.00000 0.00004 -0.00004 0.00000 2.63065 R13 2.05799 0.00001 -0.00001 0.00003 0.00002 2.05801 R14 2.64031 -0.00001 0.00002 -0.00002 0.00000 2.64031 R15 2.05505 0.00001 -0.00001 0.00003 0.00002 2.05507 R16 2.63874 -0.00001 0.00001 -0.00004 -0.00003 2.63870 R17 2.05510 0.00001 -0.00001 0.00003 0.00002 2.05512 R18 2.63624 0.00000 0.00005 -0.00003 0.00002 2.63626 R19 2.05521 0.00001 -0.00003 0.00005 0.00002 2.05523 R20 2.04501 0.00000 0.00001 -0.00003 -0.00001 2.04499 R21 2.76142 0.00009 -0.00018 0.00025 0.00007 2.76149 R22 2.06229 -0.00001 0.00005 -0.00006 -0.00001 2.06228 R23 2.65712 0.00001 0.00004 -0.00005 -0.00001 2.65711 R24 2.65949 0.00009 -0.00004 0.00005 0.00001 2.65950 R25 2.63431 -0.00001 0.00001 -0.00003 -0.00002 2.63429 R26 2.05725 0.00001 0.00000 0.00001 0.00001 2.05726 R27 2.63807 -0.00005 0.00002 -0.00004 -0.00002 2.63805 R28 2.05479 0.00001 -0.00002 0.00005 0.00003 2.05481 R29 2.64321 0.00001 0.00007 -0.00010 -0.00003 2.64317 R30 2.05467 0.00001 -0.00001 0.00003 0.00002 2.05469 R31 2.63085 -0.00005 -0.00001 0.00000 -0.00001 2.63084 R32 2.05506 0.00001 -0.00002 0.00005 0.00003 2.05509 R33 2.05493 -0.00003 0.00012 -0.00015 -0.00003 2.05490 A1 2.09665 -0.00003 -0.00013 0.00016 0.00003 2.09667 A2 2.05922 -0.00005 0.00006 -0.00009 -0.00003 2.05919 A3 2.12731 0.00008 0.00008 -0.00008 0.00000 2.12731 A4 1.99721 -0.00001 -0.00014 0.00026 0.00011 1.99732 A5 2.11329 0.00000 0.00017 -0.00008 0.00009 2.11338 A6 2.17269 0.00001 -0.00003 -0.00018 -0.00020 2.17249 A7 2.26883 0.00006 -0.00048 -0.00011 -0.00060 2.26823 A8 1.99242 -0.00003 0.00018 0.00003 0.00021 1.99263 A9 2.01747 -0.00003 0.00021 0.00013 0.00034 2.01781 A10 2.32312 0.00005 -0.00070 -0.00010 -0.00079 2.32233 A11 1.99056 -0.00003 0.00030 0.00013 0.00043 1.99099 A12 1.96742 -0.00002 0.00042 -0.00006 0.00036 1.96778 A13 2.02909 -0.00003 0.00048 -0.00026 0.00022 2.02931 A14 2.18395 0.00004 -0.00060 0.00024 -0.00035 2.18359 A15 2.06925 -0.00001 0.00009 0.00004 0.00013 2.06938 A16 2.11297 0.00000 -0.00008 -0.00002 -0.00010 2.11287 A17 2.08159 0.00000 0.00000 0.00003 0.00003 2.08162 A18 2.08846 0.00000 0.00007 -0.00001 0.00007 2.08853 A19 2.09264 0.00000 0.00000 0.00000 0.00001 2.09265 A20 2.09196 0.00000 0.00001 -0.00001 0.00001 2.09197 A21 2.09850 0.00000 -0.00003 0.00001 -0.00002 2.09848 A22 2.08583 0.00000 0.00004 0.00001 0.00005 2.08587 A23 2.09797 0.00000 -0.00004 0.00002 -0.00002 2.09795 A24 2.09937 0.00000 0.00000 -0.00003 -0.00003 2.09935 A25 2.11051 0.00000 -0.00008 0.00002 -0.00007 2.11044 A26 2.09216 0.00000 0.00003 -0.00001 0.00001 2.09218 A27 2.08045 0.00000 0.00005 0.00000 0.00006 2.08051 A28 2.09450 0.00000 0.00002 -0.00004 -0.00002 2.09447 A29 2.08367 0.00000 0.00004 0.00005 0.00009 2.08376 A30 2.10500 0.00000 -0.00006 -0.00001 -0.00007 2.10493 A31 2.22476 0.00030 -0.00003 0.00006 0.00004 2.22480 A32 2.02309 -0.00014 0.00004 -0.00010 -0.00005 2.02305 A33 2.03533 -0.00016 -0.00004 0.00004 0.00001 2.03534 A34 2.06666 -0.00016 0.00005 -0.00007 -0.00002 2.06664 A35 2.14973 0.00024 -0.00012 0.00017 0.00005 2.14978 A36 2.06680 -0.00008 0.00007 -0.00010 -0.00003 2.06677 A37 2.11127 0.00005 -0.00003 0.00003 0.00001 2.11128 A38 2.07837 -0.00003 0.00003 -0.00004 -0.00001 2.07835 A39 2.09355 -0.00002 -0.00001 0.00001 0.00000 2.09355 A40 2.09479 0.00000 -0.00003 0.00003 0.00001 2.09480 A41 2.09146 0.00001 -0.00002 0.00004 0.00002 2.09147 A42 2.09694 0.00000 0.00005 -0.00007 -0.00002 2.09691 A43 2.08759 -0.00001 0.00001 -0.00001 0.00000 2.08759 A44 2.09859 0.00000 0.00000 -0.00001 0.00000 2.09859 A45 2.09700 0.00001 -0.00001 0.00001 0.00000 2.09700 A46 2.10175 0.00002 0.00003 -0.00003 -0.00001 2.10175 A47 2.09315 -0.00001 0.00003 -0.00005 -0.00002 2.09313 A48 2.08828 -0.00001 -0.00006 0.00008 0.00002 2.08830 A49 2.10416 0.00002 -0.00007 0.00008 0.00002 2.10418 A50 2.09615 0.00007 -0.00004 0.00005 0.00002 2.09617 A51 2.08286 -0.00008 0.00008 -0.00012 -0.00003 2.08283 D1 3.13609 -0.00002 -0.00389 0.00114 -0.00274 3.13335 D2 -0.00601 -0.00002 -0.00359 0.00071 -0.00288 -0.00888 D3 -0.01014 0.00000 -0.00357 0.00084 -0.00273 -0.01287 D4 3.13095 -0.00001 -0.00327 0.00040 -0.00287 3.12808 D5 3.13418 0.00000 0.00026 -0.00002 0.00024 3.13442 D6 -0.00979 -0.00003 0.00038 0.00065 0.00104 -0.00875 D7 -0.00259 -0.00002 -0.00008 0.00030 0.00023 -0.00236 D8 3.13663 -0.00005 0.00005 0.00098 0.00103 3.13766 D9 2.61121 -0.00001 -0.00299 0.00201 -0.00098 2.61023 D10 -0.42301 -0.00001 -0.00200 0.00148 -0.00051 -0.42353 D11 -0.52986 -0.00001 -0.00331 0.00246 -0.00084 -0.53071 D12 2.71910 -0.00001 -0.00231 0.00194 -0.00037 2.71873 D13 0.02746 0.00000 0.00162 -0.00122 0.00039 0.02785 D14 -3.03826 -0.00001 0.00108 -0.00069 0.00039 -3.03787 D15 3.06042 0.00000 0.00060 -0.00070 -0.00009 3.06033 D16 -0.00530 -0.00001 0.00006 -0.00016 -0.00010 -0.00539 D17 -2.63245 0.00000 0.00389 0.00091 0.00480 -2.62765 D18 0.55544 0.00000 0.00469 0.00039 0.00508 0.56052 D19 0.43403 0.00001 0.00442 0.00039 0.00481 0.43884 D20 -2.66127 0.00001 0.00522 -0.00014 0.00509 -2.65619 D21 -3.14069 -0.00001 0.00053 -0.00038 0.00015 -3.14054 D22 0.02068 0.00000 0.00078 -0.00058 0.00019 0.02087 D23 -0.04220 0.00000 -0.00024 0.00012 -0.00012 -0.04232 D24 3.11917 0.00001 0.00000 -0.00008 -0.00008 3.11909 D25 3.12663 0.00001 -0.00064 0.00039 -0.00025 3.12638 D26 -0.02088 0.00000 -0.00069 0.00037 -0.00033 -0.02120 D27 0.03231 0.00000 0.00018 -0.00014 0.00003 0.03234 D28 -3.11520 0.00000 0.00012 -0.00017 -0.00005 -3.11525 D29 0.02808 0.00000 0.00028 -0.00022 0.00006 0.02814 D30 -3.12768 -0.00001 0.00003 -0.00002 0.00001 -3.12768 D31 -3.13337 0.00000 0.00003 -0.00001 0.00002 -3.13335 D32 -0.00594 -0.00001 -0.00022 0.00018 -0.00004 -0.00598 D33 -0.00363 0.00000 -0.00025 0.00033 0.00008 -0.00355 D34 3.13171 0.00000 0.00006 -0.00002 0.00005 3.13176 D35 -3.13100 0.00000 0.00000 0.00014 0.00014 -3.13086 D36 0.00434 0.00001 0.00031 -0.00021 0.00011 0.00444 D37 -0.00589 0.00000 0.00019 -0.00036 -0.00017 -0.00606 D38 3.12370 0.00000 -0.00006 0.00015 0.00009 3.12379 D39 -3.14122 0.00000 -0.00013 -0.00001 -0.00014 -3.14136 D40 -0.01164 0.00000 -0.00038 0.00050 0.00012 -0.01152 D41 -0.00884 0.00000 -0.00015 0.00027 0.00011 -0.00873 D42 3.13874 0.00000 -0.00010 0.00029 0.00019 3.13893 D43 -3.13851 0.00000 0.00010 -0.00024 -0.00014 -3.13865 D44 0.00907 0.00000 0.00016 -0.00022 -0.00006 0.00901 D45 3.09103 -0.00008 0.00634 -0.00200 0.00434 3.09537 D46 -0.05050 -0.00008 0.00620 -0.00175 0.00445 -0.04605 D47 -0.04817 -0.00004 0.00622 -0.00268 0.00354 -0.04464 D48 3.09348 -0.00005 0.00608 -0.00243 0.00365 3.09713 D49 -3.13796 0.00000 -0.00040 0.00007 -0.00033 -3.13829 D50 0.00227 0.00000 -0.00025 0.00010 -0.00015 0.00212 D51 0.00358 0.00001 -0.00027 -0.00017 -0.00044 0.00314 D52 -3.13938 0.00001 -0.00011 -0.00014 -0.00025 -3.13963 D53 3.13820 0.00000 0.00034 -0.00002 0.00032 3.13852 D54 -0.00851 -0.00002 0.00059 0.00031 0.00090 -0.00761 D55 -0.00334 -0.00001 0.00020 0.00023 0.00043 -0.00291 D56 3.13314 -0.00003 0.00045 0.00057 0.00101 3.13415 D57 -0.00148 0.00000 0.00016 0.00001 0.00017 -0.00132 D58 3.14086 0.00000 0.00010 0.00002 0.00012 3.14098 D59 3.14148 0.00000 0.00001 -0.00002 -0.00002 3.14146 D60 0.00064 0.00000 -0.00006 -0.00001 -0.00007 0.00057 D61 -0.00091 0.00000 0.00002 0.00010 0.00012 -0.00079 D62 -3.14064 0.00000 -0.00006 -0.00007 -0.00012 -3.14077 D63 3.13993 0.00000 0.00008 0.00009 0.00017 3.14010 D64 0.00020 0.00000 0.00001 -0.00008 -0.00008 0.00012 D65 0.00114 0.00000 -0.00009 -0.00004 -0.00013 0.00101 D66 -3.13843 0.00001 -0.00017 -0.00020 -0.00038 -3.13881 D67 3.14087 -0.00001 -0.00001 0.00013 0.00011 3.14099 D68 0.00130 0.00000 -0.00009 -0.00004 -0.00013 0.00117 D69 0.00102 0.00000 -0.00003 -0.00012 -0.00015 0.00087 D70 -3.13549 0.00002 -0.00026 -0.00046 -0.00073 -3.13622 D71 3.14060 0.00000 0.00005 0.00004 0.00009 3.14070 D72 0.00409 0.00001 -0.00018 -0.00030 -0.00048 0.00360 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.014887 0.001800 NO RMS Displacement 0.004182 0.001200 NO Predicted change in Energy=-1.249615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084771 -0.440302 -0.060531 2 6 0 0.128817 -0.910997 1.347818 3 6 0 1.449831 -0.768458 2.000068 4 6 0 1.759686 -0.553481 3.304368 5 6 0 0.946420 -0.416816 4.517758 6 6 0 1.479358 0.397571 5.537700 7 6 0 0.791725 0.595304 6.731833 8 6 0 -0.431154 -0.045756 6.945742 9 6 0 -0.954418 -0.877703 5.953860 10 6 0 -0.276741 -1.071776 4.750013 11 1 0 -0.685777 -1.719615 3.985767 12 1 0 -1.897683 -1.392686 6.120833 13 1 0 -0.968087 0.097977 7.880486 14 1 0 1.214937 1.237902 7.500346 15 1 0 2.435946 0.893070 5.378169 16 1 0 2.823489 -0.387974 3.488157 17 1 0 2.289707 -0.744260 1.306216 18 8 0 -0.878481 -1.378191 1.898166 19 6 0 -1.061893 -0.526018 -0.768249 20 6 0 -1.287188 -0.107261 -2.150038 21 6 0 -2.551156 -0.337752 -2.721282 22 6 0 -2.823033 0.036550 -4.036284 23 6 0 -1.834070 0.651347 -4.806209 24 6 0 -0.573011 0.888934 -4.249736 25 6 0 -0.300176 0.515360 -2.936661 26 1 0 0.684666 0.713048 -2.520184 27 1 0 0.200407 1.369883 -4.844025 28 1 0 -2.042530 0.945443 -5.832009 29 1 0 -3.806843 -0.151042 -4.459700 30 1 0 -3.323289 -0.817010 -2.121868 31 1 0 -1.914813 -0.959885 -0.243608 32 1 0 0.994969 -0.027468 -0.489282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485578 0.000000 3 C 2.493421 1.480145 0.000000 4 C 3.760412 2.572089 1.357727 0.000000 5 C 4.658725 3.310772 2.591493 1.467103 0.000000 6 C 5.829845 4.592540 3.724961 2.443533 1.409799 7 C 6.907132 5.629921 4.968153 3.742214 2.439354 8 C 7.036314 5.692008 5.340420 4.279856 2.816115 9 C 6.119161 4.731821 4.628695 3.806742 2.426519 10 C 4.865263 3.430052 3.261173 2.550599 1.406783 11 H 4.313110 2.876838 3.067331 2.793646 2.155079 12 H 6.560978 5.207725 5.345673 4.691811 3.407506 13 H 8.028574 6.700520 6.416880 5.367121 3.903625 14 H 7.826909 6.606892 5.859497 4.594783 3.421407 15 H 6.073332 4.982091 3.891614 2.617343 2.162128 16 H 4.482912 3.480784 2.060609 1.092175 2.141097 17 H 2.611921 2.167713 1.089683 2.076038 3.496518 18 O 2.375707 1.239274 2.408982 3.101206 3.334182 19 C 1.350204 2.458402 3.745814 4.954622 5.655715 20 C 2.521750 3.858245 5.015160 6.263632 7.038773 21 C 3.746761 4.905959 6.203592 7.412041 8.040086 22 C 4.948669 6.212875 7.439285 8.673790 9.358737 23 C 5.234033 6.645742 7.689295 8.952550 9.788179 24 C 4.443983 5.921564 6.774872 8.036574 8.993476 25 C 3.055093 4.535999 5.392773 6.658520 7.615202 26 H 2.782082 4.231776 4.817988 6.056828 7.132862 27 H 5.115853 6.598974 7.278404 8.516278 9.559906 28 H 6.305209 7.727292 8.745026 10.008847 10.858511 29 H 5.880562 7.056501 8.351193 9.561849 10.161638 30 H 4.000737 4.895364 6.306774 7.439767 7.904126 31 H 2.074083 2.590646 4.048649 5.123987 5.581414 32 H 1.087529 2.214899 2.636822 3.905542 5.022389 6 7 8 9 10 6 C 0.000000 7 C 1.392082 0.000000 8 C 2.414369 1.397193 0.000000 9 C 2.778989 2.413298 1.396342 0.000000 10 C 2.421429 2.801498 2.428536 1.395048 0.000000 11 H 3.402761 3.883651 3.409998 2.157400 1.082163 12 H 3.866455 3.399756 2.155319 1.087583 2.146994 13 H 3.401234 2.159555 1.087521 2.159635 3.412644 14 H 2.151291 1.087498 2.159856 3.401985 3.888965 15 H 1.089049 2.150472 3.399844 3.868026 3.407913 16 H 2.573790 3.951751 4.760746 4.537852 3.416327 17 H 4.457118 5.785819 6.300416 5.669458 4.307396 18 O 4.686037 5.481661 5.239610 4.087164 2.930702 19 C 6.861193 7.806696 7.754620 6.732160 5.600494 20 C 8.185960 9.148940 9.136180 8.147237 7.040027 21 C 9.219355 10.070095 9.901061 8.837375 7.844233 22 C 10.502480 11.372380 11.239785 10.204438 9.214717 23 C 10.864605 11.833189 11.855904 10.903708 9.834419 24 C 10.012370 11.069941 11.235324 10.362425 9.215619 25 C 8.659988 9.730283 9.899186 9.022750 7.848853 26 H 8.103119 9.253385 9.561620 8.776474 7.547560 27 H 10.505299 11.616803 11.891236 11.089616 9.911353 28 H 11.915290 12.884321 12.917040 11.975582 10.916335 29 H 11.322230 12.122469 11.894976 10.821580 9.905966 30 H 9.121930 9.864887 9.548866 8.416212 7.521244 31 H 6.840073 7.642038 7.397542 6.271979 5.256619 32 H 6.061336 7.250769 7.570583 6.785063 5.491633 11 12 13 14 15 11 H 0.000000 12 H 2.476713 0.000000 13 H 4.307224 2.486484 0.000000 14 H 4.971105 4.302493 2.491893 0.000000 15 H 4.302332 4.955458 4.298977 2.472530 0.000000 16 H 3.786268 5.498172 5.822778 4.618287 2.315904 17 H 4.121264 6.413676 7.385365 6.591763 4.391246 18 O 2.124096 4.343950 6.162407 6.527692 5.315494 19 C 4.915974 6.993505 8.671723 8.755857 7.212984 20 C 6.372556 8.392397 10.037696 10.059820 8.457912 21 C 7.097442 8.928768 10.728161 11.006716 9.590996 22 C 8.485593 10.298836 12.060431 12.281787 10.817690 23 C 9.178174 11.116760 12.728250 12.692193 11.045950 24 C 8.639488 10.700900 12.162400 11.890457 10.087140 25 C 7.284491 9.393129 10.845781 10.571128 8.761588 26 H 7.079785 9.261200 10.549115 10.048267 8.092179 27 H 9.396571 11.500516 12.841195 12.386693 10.474647 28 H 10.263140 12.180241 13.780608 13.727648 12.071768 29 H 9.139331 10.822858 12.664940 13.045694 11.698130 30 H 6.713745 8.384861 10.316553 10.835366 9.609564 31 H 4.469377 6.379163 8.247197 8.636806 7.346218 32 H 5.070929 7.343356 8.597810 8.092200 6.111529 16 17 18 19 20 16 H 0.000000 17 H 2.274363 0.000000 18 O 4.148877 3.284766 0.000000 19 C 5.764741 3.947690 2.805282 0.000000 20 C 6.983244 5.014542 4.262658 1.461319 0.000000 21 C 8.212579 6.310304 5.021917 2.463267 1.406080 22 C 9.417040 7.435864 6.403161 3.754750 2.436684 23 C 9.569197 7.504331 7.069711 4.276396 2.815992 24 C 8.546443 6.459959 6.559715 3.789703 2.431294 25 C 7.200803 5.127976 5.224511 2.523230 1.407347 26 H 6.472014 4.397867 5.132107 2.766773 2.167516 27 H 8.910436 6.830829 7.360234 4.669025 3.413570 28 H 10.598190 8.519251 8.155360 5.363629 3.903287 29 H 10.353060 8.412229 7.106592 4.615426 3.418350 30 H 8.333026 6.577445 4.738427 2.651579 2.156443 31 H 6.058436 4.486250 2.415814 1.091312 2.180678 32 H 4.392433 2.326789 3.321772 2.134727 2.823600 21 22 23 24 25 21 C 0.000000 22 C 1.394006 0.000000 23 C 2.416495 1.395996 0.000000 24 C 2.784598 2.415516 1.398707 0.000000 25 C 2.416837 2.793428 2.422093 1.392179 0.000000 26 H 3.408103 3.880743 3.402022 2.145703 1.087404 27 H 3.872099 3.401678 2.157968 1.087505 2.149146 28 H 3.403221 2.158680 1.087297 2.160155 3.406437 29 H 2.152605 1.087361 2.157714 3.403426 3.880780 30 H 1.088657 2.154950 3.402870 3.873254 3.402692 31 H 2.632651 4.025189 4.839413 4.611684 3.469285 32 H 4.201559 5.211762 5.205777 4.176047 2.821653 26 27 28 29 30 26 H 0.000000 27 H 2.462961 0.000000 28 H 4.296487 2.487375 0.000000 29 H 4.968101 4.303368 2.489641 0.000000 30 H 4.308531 4.960753 4.302526 2.478465 0.000000 31 H 3.839114 5.573672 5.905660 4.691421 2.352038 32 H 2.183853 4.641951 6.222355 6.231925 4.683596 31 32 31 H 0.000000 32 H 3.065386 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109383 0.610815 0.412317 2 6 0 -0.299318 0.270788 0.739251 3 6 0 -1.207213 1.436817 0.822499 4 6 0 -2.534369 1.529729 0.551486 5 6 0 -3.539913 0.551536 0.122056 6 6 0 -4.605054 1.051498 -0.654504 7 6 0 -5.615101 0.210977 -1.114094 8 6 0 -5.599571 -1.145067 -0.777863 9 6 0 -4.564784 -1.645322 0.015063 10 6 0 -3.542962 -0.811561 0.469904 11 1 0 -2.744781 -1.204180 1.086210 12 1 0 -4.555812 -2.696454 0.294129 13 1 0 -6.391078 -1.804309 -1.126602 14 1 0 -6.420714 0.615064 -1.722660 15 1 0 -4.625127 2.109356 -0.912499 16 1 0 -2.929531 2.546599 0.603147 17 1 0 -0.705922 2.377238 1.049927 18 8 0 -0.648518 -0.904454 0.919986 19 6 0 2.037617 -0.365086 0.317186 20 6 0 3.455906 -0.215032 -0.001236 21 6 0 4.268069 -1.362817 0.005259 22 6 0 5.628662 -1.280426 -0.286716 23 6 0 6.203818 -0.045841 -0.592985 24 6 0 5.407061 1.103681 -0.605539 25 6 0 4.048185 1.022745 -0.313871 26 1 0 3.444259 1.926807 -0.333669 27 1 0 5.849226 2.067706 -0.845977 28 1 0 7.264529 0.022376 -0.822014 29 1 0 6.239673 -2.179815 -0.275810 30 1 0 3.820720 -2.326217 0.243826 31 1 0 1.682685 -1.380461 0.501575 32 1 0 1.357525 1.657335 0.251259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4270041 0.1307722 0.1248748 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.5416867275 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000570 0.000049 0.000035 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(RHF) = -726.744887140 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10904291D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430250610 words. Actual scratch disk usage= 1415973490 words. GetIJB would need an additional 58466090 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174965556D+00 E2= -0.3121179235D+00 alpha-beta T2 = 0.6122387187D+00 E2= -0.1696292571D+01 beta-beta T2 = 0.1174965556D+00 E2= -0.3121179235D+00 ANorm= 0.1359129070D+01 E2 = -0.2320528418D+01 EUMP2 = -0.72906541555786D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.44D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.86D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.71D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.11D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.18D-09 Max=5.84D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.65D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.52D-10 Max=7.05D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.93D-11 Max=2.72D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.56D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.31D-11 Max=3.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006142 -0.000069613 0.000097227 2 6 0.000002935 0.000035866 -0.000058495 3 6 0.000006648 0.000000245 0.000011474 4 6 -0.000013394 0.000031747 -0.000009216 5 6 0.000011322 -0.000019055 -0.000005029 6 6 0.000012902 -0.000019073 0.000009386 7 6 -0.000021223 0.000030802 -0.000015080 8 6 0.000015517 -0.000025544 0.000016219 9 6 -0.000004924 0.000021641 -0.000005035 10 6 -0.000007383 -0.000013401 0.000020033 11 1 -0.000000850 0.000007813 -0.000002566 12 1 0.000002031 -0.000003929 0.000002845 13 1 -0.000006520 0.000011619 -0.000003775 14 1 0.000008573 -0.000012505 0.000007947 15 1 -0.000004933 0.000007720 -0.000004586 16 1 0.000000742 -0.000005532 -0.000002349 17 1 0.000006309 -0.000005973 -0.000004059 18 8 -0.000018854 -0.000020104 0.000002111 19 6 0.000019696 0.000116698 -0.000027526 20 6 -0.000003671 -0.000064702 0.000045483 21 6 0.000019304 -0.000004187 -0.000013203 22 6 -0.000004448 0.000005874 -0.000014388 23 6 -0.000039036 -0.000020782 -0.000005264 24 6 0.000049901 -0.000025168 0.000057370 25 6 -0.000035206 0.000028482 -0.000083704 26 1 -0.000015090 0.000073802 -0.000054958 27 1 -0.000000003 0.000003390 0.000004947 28 1 -0.000005552 0.000006486 0.000001577 29 1 0.000000681 -0.000001013 -0.000001897 30 1 -0.000001173 0.000003303 0.000004442 31 1 0.000001931 -0.000010128 -0.000020000 32 1 0.000029908 -0.000064779 0.000050070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116698 RMS 0.000029477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310420 RMS 0.000045876 Search for a local minimum. Step number 30 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 DE= 1.19D-06 DEPred=-1.25D-06 R=-9.49D-01 Trust test=-9.49D-01 RLast= 1.43D-02 DXMaxT set to 1.56D-01 ITU= -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00132 0.00222 0.00826 0.01224 Eigenvalues --- 0.02089 0.02612 0.02672 0.02753 0.02758 Eigenvalues --- 0.02764 0.02776 0.02794 0.02799 0.02804 Eigenvalues --- 0.02820 0.02835 0.02846 0.02859 0.02865 Eigenvalues --- 0.02871 0.02872 0.02880 0.02883 0.02901 Eigenvalues --- 0.03061 0.03171 0.03435 0.04692 0.15649 Eigenvalues --- 0.15718 0.15846 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16043 0.16105 0.16572 0.21017 0.21807 Eigenvalues --- 0.22002 0.22006 0.22012 0.22086 0.22992 Eigenvalues --- 0.23186 0.24022 0.24091 0.25019 0.25464 Eigenvalues --- 0.33067 0.33100 0.33160 0.33180 0.33214 Eigenvalues --- 0.33222 0.33232 0.33249 0.33262 0.33305 Eigenvalues --- 0.33397 0.33576 0.34311 0.35094 0.38451 Eigenvalues --- 0.46663 0.49867 0.50165 0.50249 0.50823 Eigenvalues --- 0.52534 0.53078 0.53780 0.54904 0.55350 Eigenvalues --- 0.55460 0.56252 0.56526 0.56793 0.56989 Eigenvalues --- 0.57173 0.58411 1.01075 1.09616 1.34753 Eigenvalue 1 is 3.79D-06 Eigenvector: D45 D46 D47 D48 D1 1 -0.46667 -0.46564 -0.43226 -0.43123 0.20123 D3 D2 D4 D20 D18 1 0.19502 0.18989 0.18367 -0.08023 -0.07152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.19478569D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87690 -1.82517 0.14259 -0.26908 0.07476 Iteration 1 RMS(Cart)= 0.01411268 RMS(Int)= 0.00005996 Iteration 2 RMS(Cart)= 0.00009965 RMS(Int)= 0.00000403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80734 -0.00005 -0.00001 0.00006 0.00005 2.80738 R2 2.55152 0.00006 -0.00002 -0.00008 -0.00010 2.55142 R3 2.05513 -0.00002 -0.00002 0.00012 0.00011 2.05524 R4 2.79707 0.00001 -0.00023 0.00006 -0.00017 2.79689 R5 2.34189 0.00002 0.00005 -0.00003 0.00002 2.34190 R6 2.56573 0.00001 0.00008 0.00005 0.00012 2.56586 R7 2.05920 0.00001 -0.00004 0.00002 -0.00002 2.05918 R8 2.77242 0.00001 -0.00011 -0.00008 -0.00019 2.77223 R9 2.06391 0.00000 -0.00001 0.00000 -0.00002 2.06389 R10 2.66413 0.00001 0.00013 -0.00007 0.00006 2.66419 R11 2.65844 0.00001 0.00002 0.00003 0.00006 2.65849 R12 2.63065 0.00000 -0.00003 0.00004 0.00001 2.63066 R13 2.05801 0.00000 -0.00002 0.00000 -0.00002 2.05798 R14 2.64031 -0.00001 0.00006 -0.00006 0.00000 2.64031 R15 2.05507 0.00000 -0.00003 0.00000 -0.00003 2.05504 R16 2.63870 0.00000 -0.00002 0.00006 0.00004 2.63875 R17 2.05512 0.00000 -0.00003 0.00001 -0.00002 2.05509 R18 2.63626 0.00001 0.00005 -0.00007 -0.00003 2.63623 R19 2.05523 0.00000 -0.00003 -0.00001 -0.00004 2.05519 R20 2.04499 0.00000 0.00000 -0.00003 -0.00003 2.04496 R21 2.76149 0.00006 0.00005 0.00002 0.00007 2.76156 R22 2.06228 -0.00001 -0.00003 0.00001 -0.00002 2.06226 R23 2.65711 0.00002 -0.00005 0.00000 -0.00005 2.65705 R24 2.65950 0.00008 -0.00006 -0.00006 -0.00011 2.65939 R25 2.63429 0.00000 0.00003 -0.00002 0.00001 2.63430 R26 2.05726 0.00000 -0.00002 0.00001 -0.00002 2.05725 R27 2.63805 -0.00004 0.00007 0.00003 0.00010 2.63815 R28 2.05481 0.00000 -0.00003 0.00000 -0.00003 2.05479 R29 2.64317 0.00002 -0.00004 -0.00001 -0.00005 2.64312 R30 2.05469 0.00000 -0.00003 0.00000 -0.00003 2.05467 R31 2.63084 -0.00005 0.00010 0.00002 0.00012 2.63095 R32 2.05509 0.00000 -0.00003 -0.00001 -0.00004 2.05505 R33 2.05490 -0.00002 -0.00003 0.00009 0.00006 2.05496 A1 2.09667 -0.00004 0.00023 -0.00006 0.00017 2.09685 A2 2.05919 -0.00005 0.00020 0.00034 0.00054 2.05974 A3 2.12731 0.00009 -0.00043 -0.00028 -0.00072 2.12659 A4 1.99732 -0.00002 0.00015 -0.00032 -0.00016 1.99716 A5 2.11338 0.00000 -0.00018 0.00001 -0.00016 2.11322 A6 2.17249 0.00002 0.00002 0.00030 0.00032 2.17281 A7 2.26823 0.00005 0.00003 0.00020 0.00024 2.26847 A8 1.99263 -0.00003 0.00002 -0.00005 -0.00003 1.99260 A9 2.01781 -0.00003 -0.00004 -0.00020 -0.00023 2.01758 A10 2.32233 0.00007 0.00011 0.00039 0.00051 2.32284 A11 1.99099 -0.00004 -0.00007 -0.00022 -0.00029 1.99070 A12 1.96778 -0.00003 -0.00012 -0.00007 -0.00019 1.96759 A13 2.02931 -0.00003 -0.00025 0.00027 0.00002 2.02933 A14 2.18359 0.00005 0.00032 -0.00027 0.00005 2.18364 A15 2.06938 -0.00001 -0.00004 -0.00004 -0.00008 2.06930 A16 2.11287 0.00001 0.00003 0.00003 0.00007 2.11294 A17 2.08162 -0.00001 0.00000 -0.00003 -0.00003 2.08159 A18 2.08853 0.00000 -0.00002 -0.00001 -0.00003 2.08849 A19 2.09265 0.00000 0.00001 -0.00003 -0.00001 2.09264 A20 2.09197 0.00000 -0.00002 0.00002 0.00001 2.09197 A21 2.09848 0.00000 0.00000 -0.00001 0.00001 2.09849 A22 2.08587 0.00000 -0.00004 0.00001 -0.00003 2.08585 A23 2.09795 0.00000 0.00000 0.00000 0.00001 2.09796 A24 2.09935 0.00000 0.00001 0.00000 0.00001 2.09936 A25 2.11044 0.00001 0.00005 -0.00002 0.00003 2.11048 A26 2.09218 0.00000 0.00004 -0.00005 -0.00001 2.09217 A27 2.08051 0.00000 -0.00009 0.00006 -0.00002 2.08048 A28 2.09447 0.00000 0.00000 0.00003 0.00003 2.09450 A29 2.08376 0.00000 -0.00013 0.00016 0.00004 2.08380 A30 2.10493 0.00000 0.00013 -0.00020 -0.00006 2.10487 A31 2.22480 0.00031 -0.00105 -0.00060 -0.00164 2.22316 A32 2.02305 -0.00014 0.00041 0.00033 0.00076 2.02381 A33 2.03534 -0.00017 0.00058 0.00027 0.00087 2.03621 A34 2.06664 -0.00017 0.00044 0.00019 0.00063 2.06726 A35 2.14978 0.00024 -0.00059 -0.00031 -0.00090 2.14888 A36 2.06677 -0.00007 0.00015 0.00012 0.00028 2.06705 A37 2.11128 0.00005 -0.00016 -0.00008 -0.00023 2.11105 A38 2.07835 -0.00003 0.00009 0.00006 0.00015 2.07850 A39 2.09355 -0.00002 0.00007 0.00001 0.00008 2.09364 A40 2.09480 -0.00001 0.00005 0.00000 0.00005 2.09485 A41 2.09147 0.00001 -0.00002 0.00001 -0.00002 2.09145 A42 2.09691 0.00000 -0.00003 0.00000 -0.00003 2.09688 A43 2.08759 -0.00001 0.00004 0.00003 0.00008 2.08767 A44 2.09859 0.00000 -0.00003 -0.00004 -0.00007 2.09852 A45 2.09700 0.00001 -0.00002 0.00001 -0.00001 2.09700 A46 2.10175 0.00002 -0.00008 -0.00001 -0.00009 2.10165 A47 2.09313 -0.00001 0.00002 0.00003 0.00006 2.09319 A48 2.08830 -0.00002 0.00005 -0.00002 0.00004 2.08834 A49 2.10418 0.00001 -0.00003 -0.00007 -0.00009 2.10410 A50 2.09617 0.00007 -0.00031 -0.00011 -0.00041 2.09575 A51 2.08283 -0.00008 0.00030 0.00018 0.00049 2.08332 D1 3.13335 -0.00001 0.00232 0.00359 0.00591 3.13925 D2 -0.00888 -0.00001 0.00249 0.00306 0.00555 -0.00333 D3 -0.01287 0.00000 0.00246 0.00384 0.00629 -0.00658 D4 3.12808 0.00001 0.00262 0.00331 0.00593 3.13402 D5 3.13442 0.00000 -0.00032 -0.00018 -0.00050 3.13392 D6 -0.00875 -0.00004 -0.00130 -0.00130 -0.00260 -0.01135 D7 -0.00236 -0.00002 -0.00047 -0.00043 -0.00090 -0.00327 D8 3.13766 -0.00006 -0.00145 -0.00156 -0.00301 3.13465 D9 2.61023 -0.00001 -0.00489 0.00924 0.00435 2.61457 D10 -0.42353 -0.00001 -0.00526 0.00989 0.00464 -0.41889 D11 -0.53071 -0.00001 -0.00507 0.00979 0.00472 -0.52599 D12 2.71873 -0.00001 -0.00543 0.01044 0.00501 2.72374 D13 0.02785 0.00000 -0.00157 0.00284 0.00126 0.02911 D14 -3.03787 -0.00001 -0.00026 0.00106 0.00080 -3.03707 D15 3.06033 0.00000 -0.00121 0.00219 0.00098 3.06131 D16 -0.00539 -0.00001 0.00011 0.00041 0.00052 -0.00487 D17 -2.62765 0.00000 0.00048 -0.00431 -0.00384 -2.63148 D18 0.56052 -0.00001 -0.00044 -0.00322 -0.00366 0.55686 D19 0.43884 0.00000 -0.00083 -0.00256 -0.00338 0.43545 D20 -2.65619 0.00000 -0.00174 -0.00146 -0.00320 -2.65939 D21 -3.14054 -0.00001 -0.00008 0.00041 0.00032 -3.14022 D22 0.02087 0.00000 -0.00125 0.00124 -0.00001 0.02086 D23 -0.04232 0.00000 0.00077 -0.00061 0.00016 -0.04216 D24 3.11909 0.00000 -0.00040 0.00022 -0.00017 3.11892 D25 3.12638 0.00000 0.00024 -0.00055 -0.00032 3.12606 D26 -0.02120 0.00000 0.00107 -0.00110 -0.00004 -0.02124 D27 0.03234 0.00000 -0.00069 0.00056 -0.00014 0.03220 D28 -3.11525 0.00000 0.00014 0.00001 0.00015 -3.11510 D29 0.02814 0.00000 -0.00095 0.00073 -0.00023 0.02792 D30 -3.12768 0.00000 0.00056 -0.00041 0.00014 -3.12753 D31 -3.13335 0.00000 0.00022 -0.00011 0.00011 -3.13324 D32 -0.00598 -0.00001 0.00172 -0.00125 0.00047 -0.00551 D33 -0.00355 -0.00001 0.00104 -0.00077 0.00027 -0.00327 D34 3.13176 0.00000 -0.00046 0.00036 -0.00010 3.13166 D35 -3.13086 0.00000 -0.00047 0.00037 -0.00010 -3.13096 D36 0.00444 0.00001 -0.00198 0.00151 -0.00047 0.00398 D37 -0.00606 0.00001 -0.00099 0.00073 -0.00026 -0.00631 D38 3.12379 0.00000 -0.00019 0.00008 -0.00010 3.12368 D39 -3.14136 0.00000 0.00052 -0.00040 0.00011 -3.14124 D40 -0.01152 -0.00001 0.00132 -0.00105 0.00027 -0.01125 D41 -0.00873 0.00000 0.00082 -0.00063 0.00019 -0.00854 D42 3.13893 0.00000 -0.00002 -0.00007 -0.00010 3.13883 D43 -3.13865 0.00000 0.00002 0.00001 0.00004 -3.13861 D44 0.00901 0.00001 -0.00082 0.00057 -0.00025 0.00876 D45 3.09537 -0.00007 -0.01691 -0.00952 -0.02643 3.06894 D46 -0.04605 -0.00008 -0.01688 -0.00950 -0.02638 -0.07243 D47 -0.04464 -0.00003 -0.01593 -0.00839 -0.02431 -0.06895 D48 3.09713 -0.00004 -0.01589 -0.00837 -0.02427 3.07286 D49 -3.13829 0.00000 0.00109 0.00052 0.00161 -3.13669 D50 0.00212 0.00000 0.00059 0.00033 0.00092 0.00304 D51 0.00314 0.00001 0.00106 0.00050 0.00156 0.00470 D52 -3.13963 0.00001 0.00056 0.00032 0.00087 -3.13876 D53 3.13852 0.00000 -0.00097 -0.00045 -0.00142 3.13709 D54 -0.00761 -0.00002 -0.00213 -0.00112 -0.00326 -0.01087 D55 -0.00291 -0.00001 -0.00094 -0.00044 -0.00137 -0.00428 D56 3.13415 -0.00003 -0.00210 -0.00111 -0.00321 3.13094 D57 -0.00132 0.00000 -0.00051 -0.00024 -0.00075 -0.00207 D58 3.14098 0.00000 -0.00030 -0.00017 -0.00046 3.14051 D59 3.14146 0.00000 -0.00001 -0.00005 -0.00006 3.14141 D60 0.00057 0.00000 0.00021 0.00002 0.00023 0.00080 D61 -0.00079 0.00000 -0.00017 -0.00010 -0.00028 -0.00107 D62 -3.14077 0.00001 0.00023 0.00023 0.00047 -3.14030 D63 3.14010 0.00000 -0.00039 -0.00017 -0.00056 3.13954 D64 0.00012 0.00001 0.00002 0.00016 0.00018 0.00030 D65 0.00101 0.00000 0.00029 0.00017 0.00046 0.00147 D66 -3.13881 0.00001 0.00082 0.00051 0.00133 -3.13748 D67 3.14099 -0.00001 -0.00012 -0.00017 -0.00028 3.14071 D68 0.00117 0.00000 0.00041 0.00018 0.00059 0.00176 D69 0.00087 0.00001 0.00027 0.00011 0.00038 0.00126 D70 -3.13622 0.00002 0.00144 0.00078 0.00221 -3.13401 D71 3.14070 -0.00001 -0.00025 -0.00024 -0.00049 3.14021 D72 0.00360 0.00001 0.00091 0.00043 0.00134 0.00494 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.060384 0.001800 NO RMS Displacement 0.014115 0.001200 NO Predicted change in Energy=-3.932076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079403 -0.444288 -0.061843 2 6 0 0.121686 -0.909147 1.348523 3 6 0 1.443962 -0.771377 1.999033 4 6 0 1.756583 -0.556958 3.302833 5 6 0 0.946387 -0.417799 4.517871 6 6 0 1.485963 0.391495 5.538420 7 6 0 0.801885 0.590754 6.734346 8 6 0 -0.424324 -0.043545 6.949343 9 6 0 -0.954268 -0.870560 5.956851 10 6 0 -0.280138 -1.066092 4.751266 11 1 0 -0.694383 -1.710168 3.986667 12 1 0 -1.900150 -1.380406 6.124642 13 1 0 -0.958506 0.101285 7.885478 14 1 0 1.230232 1.229486 7.503213 15 1 0 2.445171 0.881615 5.378088 16 1 0 2.821235 -0.394739 3.484561 17 1 0 2.283016 -0.750455 1.304099 18 8 0 -0.888132 -1.367728 1.901505 19 6 0 -1.069821 -0.519987 -0.766445 20 6 0 -1.291489 -0.103579 -2.149566 21 6 0 -2.548166 -0.350186 -2.730023 22 6 0 -2.814539 0.019833 -4.047367 23 6 0 -1.827659 0.647111 -4.809955 24 6 0 -0.574311 0.901816 -4.243781 25 6 0 -0.306851 0.532344 -2.928376 26 1 0 0.671120 0.745002 -2.503093 27 1 0 0.196950 1.393622 -4.831918 28 1 0 -2.032115 0.938249 -5.837389 29 1 0 -3.792528 -0.180584 -4.478288 30 1 0 -3.318631 -0.839122 -2.136321 31 1 0 -1.926201 -0.943938 -0.239361 32 1 0 0.993006 -0.044018 -0.495382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485602 0.000000 3 C 2.493234 1.480053 0.000000 4 C 3.761207 2.572208 1.357793 0.000000 5 C 4.661131 3.311543 2.591745 1.467003 0.000000 6 C 5.834371 4.594361 3.725761 2.443490 1.409830 7 C 6.912415 5.632004 4.968989 3.742188 2.439431 8 C 7.040672 5.693556 5.340955 4.279834 2.816198 9 C 6.121671 4.732426 4.628786 3.806687 2.426550 10 C 4.866408 3.429979 3.261007 2.550570 1.406813 11 H 4.311801 2.875311 3.066682 2.793700 2.155116 12 H 6.562586 5.207804 5.345526 4.691734 3.407507 13 H 8.033357 6.702207 6.417447 5.367087 3.903697 14 H 7.833007 6.609299 5.860471 4.594738 3.421459 15 H 6.078464 4.984256 3.892662 2.617313 2.162129 16 H 4.482977 3.480637 2.060469 1.092165 2.140868 17 H 2.610642 2.167603 1.089671 2.075936 3.496507 18 O 2.375627 1.239282 2.409109 3.100901 3.333645 19 C 1.350151 2.458500 3.745686 4.954690 5.656812 20 C 2.520717 3.857801 5.013932 6.262983 7.039995 21 C 3.745953 4.906637 6.203101 7.414107 8.046642 22 C 4.947193 6.212894 7.437728 8.674866 9.364795 23 C 5.231883 6.644451 7.686217 8.950637 9.789673 24 C 4.441615 5.919279 6.770947 8.031966 8.990019 25 C 3.052870 4.533586 5.389285 6.653744 7.610517 26 H 2.779252 4.227650 4.813089 6.048314 7.121924 27 H 5.113252 6.595928 7.273524 8.509489 9.553086 28 H 6.302923 7.725869 8.741592 10.006674 10.860098 29 H 5.879317 7.057166 8.350182 9.564525 10.170765 30 H 4.000748 4.897430 6.307775 7.444583 7.914932 31 H 2.074515 2.591607 4.049467 5.124431 5.582100 32 H 1.087586 2.215318 2.637142 3.908017 5.027384 6 7 8 9 10 6 C 0.000000 7 C 1.392087 0.000000 8 C 2.414365 1.397192 0.000000 9 C 2.778955 2.413298 1.396365 0.000000 10 C 2.421422 2.801522 2.428566 1.395033 0.000000 11 H 3.402769 3.883659 3.409988 2.157338 1.082148 12 H 3.866400 3.399736 2.155318 1.087562 2.146949 13 H 3.401225 2.159551 1.087509 2.159653 3.412659 14 H 2.151287 1.087481 2.159846 3.401979 3.888973 15 H 1.089038 2.150447 3.399817 3.867979 3.407900 16 H 2.572830 3.950959 4.760431 4.537956 3.416691 17 H 4.457445 5.786205 6.300649 5.669438 4.307243 18 O 4.685972 5.481620 5.239202 4.086243 2.929467 19 C 6.863974 7.810179 7.757386 6.733421 5.600622 20 C 8.189289 9.153590 9.140335 8.149600 7.040649 21 C 9.229921 10.083774 9.914377 8.847208 7.850233 22 C 10.512838 11.386388 11.253656 10.214587 9.220541 23 C 10.868960 11.840125 11.862860 10.908265 9.835997 24 C 10.009826 11.068421 11.233976 10.360433 9.212496 25 C 8.655671 9.726300 9.895189 9.018567 7.844273 26 H 8.090418 9.239652 9.548316 8.764849 7.537286 27 H 10.498082 11.609867 11.884845 11.083743 9.905313 28 H 11.919934 12.891890 12.924760 11.980719 10.918169 29 H 11.336850 12.141942 11.914459 10.836231 9.914922 30 H 9.137843 9.884935 9.568659 8.431526 7.531454 31 H 6.841710 7.643973 7.398906 6.272406 5.256501 32 H 6.069551 7.260058 7.578440 6.790167 5.494803 11 12 13 14 15 11 H 0.000000 12 H 2.476601 0.000000 13 H 4.307186 2.486493 0.000000 14 H 4.971097 4.302475 2.491894 0.000000 15 H 4.302348 4.955391 4.298946 2.472497 0.000000 16 H 3.787088 5.498459 5.822418 4.617246 2.314293 17 H 4.120937 6.413528 7.385626 6.592232 4.391734 18 O 2.121957 4.342720 6.162052 6.527795 5.315739 19 C 4.914220 6.994057 8.674915 8.760030 7.216297 20 C 6.371108 8.394240 10.042657 10.065400 8.461608 21 C 7.099295 8.937917 10.743357 11.022285 9.601678 22 C 8.487265 10.308566 12.076601 12.297940 10.828039 23 C 9.177235 11.121217 12.736851 12.700550 11.050262 24 C 8.635807 10.699092 12.161718 11.889307 10.084545 25 C 7.279894 9.389054 10.842044 10.567245 8.757452 26 H 7.071735 9.250221 10.535296 10.033618 8.079538 27 H 9.391243 11.495185 12.835007 12.379421 10.467133 28 H 10.262344 12.185390 13.790222 13.736789 12.076266 29 H 9.142953 10.837102 12.687547 13.068006 11.712613 30 H 6.718361 8.399320 10.338811 10.857804 9.625419 31 H 4.468086 6.379005 8.248754 8.639114 7.348284 32 H 5.070711 7.347177 8.606296 8.102815 6.120722 16 17 18 19 20 16 H 0.000000 17 H 2.273901 0.000000 18 O 4.148756 3.285438 0.000000 19 C 5.764291 3.947377 2.805287 0.000000 20 C 6.981594 5.012319 4.262857 1.461354 0.000000 21 C 8.213009 6.306718 5.024158 2.463733 1.406053 22 C 9.416144 7.430788 6.405112 3.754984 2.436507 23 C 9.565389 7.498833 7.070077 4.276261 2.815792 24 C 8.540378 6.455486 6.558495 3.789317 2.431234 25 C 7.195149 5.125118 5.222635 2.522592 1.407286 26 H 6.463281 4.396511 5.127902 2.765324 2.167234 27 H 8.902187 6.826379 7.358088 4.668478 3.413514 28 H 10.593894 8.513103 8.155778 5.363481 3.903072 29 H 10.353486 8.406723 7.109612 4.615854 3.418197 30 H 8.336051 6.574405 4.742446 2.652462 2.156502 31 H 6.058660 4.487451 2.416711 1.091302 2.181272 32 H 4.393788 2.324073 3.322042 2.134309 2.821132 21 22 23 24 25 21 C 0.000000 22 C 1.394010 0.000000 23 C 2.416578 1.396048 0.000000 24 C 2.784794 2.415594 1.398681 0.000000 25 C 2.416961 2.793441 2.422059 1.392241 0.000000 26 H 3.408041 3.880783 3.402219 2.146086 1.087436 27 H 3.872273 3.401748 2.157963 1.087485 2.149207 28 H 3.403248 2.158669 1.087283 2.160116 3.406413 29 H 2.152587 1.087345 2.157728 3.403454 3.880778 30 H 1.088648 2.154996 3.402969 3.873441 3.402806 31 H 2.634916 4.027271 4.840607 4.611919 3.468791 32 H 4.198483 5.207502 5.200899 4.171520 2.818027 26 27 28 29 30 26 H 0.000000 27 H 2.463529 0.000000 28 H 4.296784 2.487381 0.000000 29 H 4.968124 4.303384 2.489578 0.000000 30 H 4.308373 4.960917 4.302566 2.478519 0.000000 31 H 3.837067 5.573468 5.906925 4.694080 2.355484 32 H 2.181069 4.637462 6.217173 6.227642 4.681355 31 32 31 H 0.000000 32 H 3.065482 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111541 0.603722 0.418861 2 6 0 -0.298322 0.261016 0.738002 3 6 0 -1.205305 1.426791 0.832379 4 6 0 -2.532647 1.523355 0.563228 5 6 0 -3.540140 0.550310 0.127067 6 6 0 -4.607770 1.058946 -0.640446 7 6 0 -5.620099 0.223927 -1.105034 8 6 0 -5.604199 -1.135578 -0.783105 9 6 0 -4.566918 -1.644676 0.000923 10 6 0 -3.542865 -0.816377 0.460658 11 1 0 -2.742862 -1.215927 1.070083 12 1 0 -4.557629 -2.698640 0.268999 13 1 0 -6.397477 -1.790621 -1.135674 14 1 0 -6.427527 0.634808 -1.706575 15 1 0 -4.628188 2.119469 -0.887180 16 1 0 -2.926387 2.540281 0.623693 17 1 0 -0.703153 2.364815 1.067618 18 8 0 -0.648801 -0.916078 0.903635 19 6 0 2.038022 -0.372118 0.308050 20 6 0 3.456643 -0.216953 -0.006586 21 6 0 4.275691 -1.359667 0.012138 22 6 0 5.637122 -1.270788 -0.273993 23 6 0 6.205871 -0.034960 -0.587366 24 6 0 5.401892 1.109267 -0.613253 25 6 0 4.042153 1.021929 -0.327218 26 1 0 3.431647 1.921247 -0.359263 27 1 0 5.838812 2.073946 -0.860475 28 1 0 7.267127 0.038102 -0.812271 29 1 0 6.253775 -2.166126 -0.253260 30 1 0 3.833321 -2.323980 0.256195 31 1 0 1.682228 -1.389914 0.476696 32 1 0 1.362705 1.652290 0.276509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4320957 0.1306881 0.1247996 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.5305874334 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.56D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002853 -0.000066 -0.000095 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744889460 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10859737D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431976010 words. Actual scratch disk usage= 1417692234 words. GetIJB would need an additional 58466174 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175000310D+00 E2= -0.3121229849D+00 alpha-beta T2 = 0.6122333752D+00 E2= -0.1696285718D+01 beta-beta T2 = 0.1175000310D+00 E2= -0.3121229849D+00 ANorm= 0.1359129662D+01 E2 = -0.2320531688D+01 EUMP2 = -0.72906542114808D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.02D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.87D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.70D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-07 Max=6.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-08 Max=1.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.61D-08 Max=4.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=2.06D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.16D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.55D-10 Max=1.74D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.49D-10 Max=6.97D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.84D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.53D-11 Max=1.29D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.31D-11 Max=3.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002088 -0.000077831 0.000177264 2 6 0.000040698 0.000015229 -0.000113328 3 6 0.000004062 0.000010354 0.000027641 4 6 -0.000003776 0.000043474 -0.000018436 5 6 -0.000007162 -0.000026747 0.000019014 6 6 0.000010930 -0.000020328 0.000007803 7 6 -0.000034488 0.000036174 -0.000042652 8 6 0.000024750 -0.000044617 0.000004051 9 6 0.000014716 0.000044543 0.000002813 10 6 -0.000008027 -0.000033615 0.000054084 11 1 0.000002632 0.000019104 0.000008378 12 1 -0.000010738 -0.000010425 0.000005760 13 1 -0.000014134 0.000018476 0.000001530 14 1 0.000018298 -0.000012992 0.000018510 15 1 0.000000233 0.000017379 -0.000007336 16 1 0.000014663 -0.000025759 0.000005810 17 1 0.000003500 -0.000006085 0.000003433 18 8 -0.000030875 -0.000006838 -0.000029487 19 6 0.000026364 0.000160472 -0.000100243 20 6 -0.000016345 -0.000116261 0.000086883 21 6 0.000036253 0.000017208 -0.000024956 22 6 0.000015035 0.000015830 -0.000018046 23 6 -0.000063638 -0.000040383 0.000008466 24 6 0.000073203 -0.000046564 0.000109919 25 6 -0.000053781 0.000037960 -0.000156086 26 1 -0.000048698 0.000127831 -0.000104056 27 1 0.000008191 0.000009933 -0.000005848 28 1 -0.000007649 0.000013520 -0.000006951 29 1 -0.000008681 -0.000002329 -0.000009410 30 1 -0.000002926 0.000002463 0.000011969 31 1 0.000007723 -0.000014179 -0.000030724 32 1 0.000007578 -0.000104996 0.000114231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177264 RMS 0.000050645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557611 RMS 0.000086016 Search for a local minimum. Step number 31 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 31 DE= -5.59D-06 DEPred=-3.93D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.6222D-01 1.6223D-01 Trust test= 1.42D+00 RLast= 5.41D-02 DXMaxT set to 1.62D-01 ITU= 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- -0.00135 0.00000 0.00093 0.00282 0.00908 Eigenvalues --- 0.01546 0.02368 0.02667 0.02724 0.02746 Eigenvalues --- 0.02753 0.02764 0.02767 0.02794 0.02803 Eigenvalues --- 0.02805 0.02835 0.02846 0.02850 0.02859 Eigenvalues --- 0.02865 0.02872 0.02872 0.02879 0.02881 Eigenvalues --- 0.02984 0.03098 0.03301 0.04631 0.15309 Eigenvalues --- 0.15622 0.15756 0.15989 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16064 0.16113 0.16459 0.20215 0.21643 Eigenvalues --- 0.21994 0.22004 0.22021 0.22086 0.22827 Eigenvalues --- 0.23204 0.24016 0.24131 0.24497 0.25167 Eigenvalues --- 0.33059 0.33084 0.33157 0.33178 0.33214 Eigenvalues --- 0.33220 0.33231 0.33247 0.33262 0.33321 Eigenvalues --- 0.33460 0.33517 0.33893 0.34341 0.37759 Eigenvalues --- 0.44119 0.49866 0.50117 0.50252 0.50715 Eigenvalues --- 0.52199 0.52781 0.53560 0.54896 0.55189 Eigenvalues --- 0.55377 0.56195 0.56463 0.56790 0.56929 Eigenvalues --- 0.57089 0.57479 0.82877 1.00351 1.20241 Eigenvalue 2 is 1.13D-06 Eigenvector: D20 D19 D18 D17 D47 1 -0.43413 -0.36284 -0.34308 -0.27178 0.25185 D48 D45 D13 D46 D12 1 0.24042 0.23849 -0.23283 0.22706 -0.19182 Use linear search instead of GDIIS. RFO step: Lambda=-1.37560077D-03 EMin=-1.35482557D-03 I= 1 Eig= -1.35D-03 Dot1= -6.85D-05 I= 1 Stepn= -4.06D-01 RXN= 4.06D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.85D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.06D-01 in eigenvector direction(s). Step.Grad= 1.66D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.17883721 RMS(Int)= 0.00922745 Iteration 2 RMS(Cart)= 0.02348767 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00030113 RMS(Int)= 0.00002508 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80738 -0.00005 0.00000 0.00293 0.00293 2.81031 R2 2.55142 0.00015 0.00000 -0.00076 -0.00076 2.55066 R3 2.05524 -0.00008 0.00000 -0.00013 -0.00013 2.05511 R4 2.79689 0.00005 0.00000 -0.00289 -0.00289 2.79400 R5 2.34190 0.00001 0.00000 -0.00050 -0.00050 2.34140 R6 2.56586 0.00006 0.00000 0.00104 0.00104 2.56690 R7 2.05918 0.00000 0.00000 0.00028 0.00028 2.05946 R8 2.77223 0.00006 0.00000 0.00003 0.00003 2.77226 R9 2.06389 0.00001 0.00000 0.00016 0.00016 2.06405 R10 2.66419 0.00000 0.00000 0.00213 0.00213 2.66632 R11 2.65849 0.00002 0.00000 0.00056 0.00056 2.65905 R12 2.63066 -0.00001 0.00000 -0.00137 -0.00137 2.62930 R13 2.05798 0.00001 0.00000 0.00004 0.00004 2.05803 R14 2.64031 -0.00001 0.00000 0.00007 0.00007 2.64038 R15 2.05504 0.00001 0.00000 0.00002 0.00002 2.05506 R16 2.63875 -0.00002 0.00000 -0.00125 -0.00125 2.63750 R17 2.05509 0.00001 0.00000 0.00010 0.00010 2.05520 R18 2.63623 0.00001 0.00000 0.00027 0.00027 2.63650 R19 2.05519 0.00002 0.00000 0.00010 0.00010 2.05529 R20 2.04496 -0.00002 0.00000 -0.00065 -0.00065 2.04432 R21 2.76156 0.00012 0.00000 0.00181 0.00181 2.76337 R22 2.06226 -0.00002 0.00000 -0.00014 -0.00014 2.06212 R23 2.65705 0.00002 0.00000 -0.00130 -0.00130 2.65575 R24 2.65939 0.00014 0.00000 -0.00142 -0.00142 2.65797 R25 2.63430 -0.00001 0.00000 0.00004 0.00003 2.63433 R26 2.05725 0.00001 0.00000 -0.00001 -0.00001 2.05724 R27 2.63815 -0.00008 0.00000 -0.00013 -0.00013 2.63802 R28 2.05479 0.00001 0.00000 0.00000 0.00000 2.05478 R29 2.64312 0.00003 0.00000 -0.00063 -0.00063 2.64250 R30 2.05467 0.00001 0.00000 0.00007 0.00007 2.05473 R31 2.63095 -0.00008 0.00000 0.00023 0.00023 2.63119 R32 2.05505 0.00001 0.00000 0.00006 0.00006 2.05511 R33 2.05496 -0.00006 0.00000 0.00001 0.00001 2.05496 A1 2.09685 -0.00005 0.00000 0.00140 0.00140 2.09824 A2 2.05974 -0.00010 0.00000 -0.00035 -0.00035 2.05938 A3 2.12659 0.00015 0.00000 -0.00103 -0.00104 2.12556 A4 1.99716 -0.00001 0.00000 -0.00139 -0.00143 1.99573 A5 2.11322 -0.00004 0.00000 -0.00183 -0.00187 2.11135 A6 2.17281 0.00005 0.00000 0.00323 0.00319 2.17600 A7 2.26847 0.00020 0.00000 0.00902 0.00897 2.27744 A8 1.99260 -0.00009 0.00000 -0.00414 -0.00419 1.98841 A9 2.01758 -0.00010 0.00000 -0.00330 -0.00335 2.01423 A10 2.32284 0.00021 0.00000 0.01426 0.01424 2.33707 A11 1.99070 -0.00011 0.00000 -0.00703 -0.00706 1.98364 A12 1.96759 -0.00010 0.00000 -0.00811 -0.00814 1.95945 A13 2.02933 -0.00011 0.00000 -0.00979 -0.00985 2.01948 A14 2.18364 0.00014 0.00000 0.01269 0.01263 2.19628 A15 2.06930 -0.00003 0.00000 -0.00215 -0.00219 2.06711 A16 2.11294 0.00002 0.00000 0.00167 0.00167 2.11460 A17 2.08159 -0.00001 0.00000 0.00012 0.00008 2.08167 A18 2.08849 -0.00001 0.00000 -0.00156 -0.00160 2.08690 A19 2.09264 0.00000 0.00000 0.00027 0.00025 2.09289 A20 2.09197 0.00000 0.00000 0.00007 0.00002 2.09200 A21 2.09849 0.00000 0.00000 -0.00014 -0.00019 2.09830 A22 2.08585 -0.00001 0.00000 -0.00113 -0.00114 2.08470 A23 2.09796 0.00000 0.00000 0.00051 0.00048 2.09844 A24 2.09936 0.00000 0.00000 0.00055 0.00052 2.09988 A25 2.11048 0.00001 0.00000 0.00159 0.00159 2.11206 A26 2.09217 -0.00001 0.00000 -0.00049 -0.00050 2.09167 A27 2.08048 0.00000 0.00000 -0.00104 -0.00105 2.07944 A28 2.09450 0.00000 0.00000 0.00017 0.00017 2.09467 A29 2.08380 0.00000 0.00000 -0.00249 -0.00249 2.08131 A30 2.10487 0.00000 0.00000 0.00233 0.00233 2.10720 A31 2.22316 0.00056 0.00000 -0.00679 -0.00681 2.21635 A32 2.02381 -0.00026 0.00000 0.00424 0.00422 2.02803 A33 2.03621 -0.00030 0.00000 0.00250 0.00248 2.03869 A34 2.06726 -0.00029 0.00000 0.00284 0.00284 2.07011 A35 2.14888 0.00042 0.00000 -0.00457 -0.00456 2.14431 A36 2.06705 -0.00013 0.00000 0.00173 0.00172 2.06876 A37 2.11105 0.00009 0.00000 -0.00139 -0.00141 2.10964 A38 2.07850 -0.00005 0.00000 0.00128 0.00128 2.07978 A39 2.09364 -0.00004 0.00000 0.00010 0.00011 2.09374 A40 2.09485 -0.00001 0.00000 0.00024 0.00023 2.09507 A41 2.09145 0.00001 0.00000 0.00014 0.00015 2.09160 A42 2.09688 0.00000 0.00000 -0.00038 -0.00038 2.09650 A43 2.08767 -0.00002 0.00000 0.00047 0.00047 2.08814 A44 2.09852 0.00001 0.00000 -0.00017 -0.00018 2.09834 A45 2.09700 0.00001 0.00000 -0.00031 -0.00032 2.09668 A46 2.10165 0.00004 0.00000 -0.00069 -0.00069 2.10096 A47 2.09319 -0.00002 0.00000 -0.00012 -0.00013 2.09306 A48 2.08834 -0.00002 0.00000 0.00080 0.00079 2.08912 A49 2.10410 0.00003 0.00000 -0.00040 -0.00044 2.10366 A50 2.09575 0.00012 0.00000 -0.00180 -0.00183 2.09392 A51 2.08332 -0.00015 0.00000 0.00212 0.00208 2.08540 D1 3.13925 -0.00003 0.00000 -0.00779 -0.00777 3.13148 D2 -0.00333 -0.00003 0.00000 0.00837 0.00836 0.00502 D3 -0.00658 -0.00001 0.00000 -0.00197 -0.00196 -0.00854 D4 3.13402 -0.00001 0.00000 0.01418 0.01417 -3.13500 D5 3.13392 0.00000 0.00000 -0.00218 -0.00218 3.13174 D6 -0.01135 -0.00006 0.00000 -0.01549 -0.01549 -0.02684 D7 -0.00327 -0.00003 0.00000 -0.00822 -0.00822 -0.01149 D8 3.13465 -0.00009 0.00000 -0.02153 -0.02153 3.11312 D9 2.61457 -0.00003 0.00000 -0.05826 -0.05825 2.55632 D10 -0.41889 -0.00002 0.00000 -0.07662 -0.07660 -0.49549 D11 -0.52599 -0.00003 0.00000 -0.07505 -0.07506 -0.60105 D12 2.72374 -0.00003 0.00000 -0.09340 -0.09342 2.63032 D13 0.02911 -0.00001 0.00000 -0.04617 -0.04617 -0.01706 D14 -3.03707 -0.00001 0.00000 -0.02957 -0.02957 -3.06664 D15 3.06131 -0.00001 0.00000 -0.02763 -0.02763 3.03368 D16 -0.00487 -0.00001 0.00000 -0.01103 -0.01103 -0.01590 D17 -2.63148 0.00002 0.00000 -0.04587 -0.04586 -2.67734 D18 0.55686 0.00002 0.00000 -0.06495 -0.06497 0.49189 D19 0.43545 0.00002 0.00000 -0.06228 -0.06227 0.37318 D20 -2.65939 0.00002 0.00000 -0.08137 -0.08138 -2.74077 D21 -3.14022 -0.00001 0.00000 -0.00466 -0.00453 3.13844 D22 0.02086 0.00000 0.00000 -0.01871 -0.01860 0.00226 D23 -0.04216 0.00000 0.00000 0.01355 0.01353 -0.02863 D24 3.11892 0.00001 0.00000 -0.00049 -0.00055 3.11837 D25 3.12606 0.00000 0.00000 0.00867 0.00878 3.13484 D26 -0.02124 -0.00001 0.00000 0.01019 0.01028 -0.01096 D27 0.03220 0.00000 0.00000 -0.01064 -0.01063 0.02157 D28 -3.11510 0.00000 0.00000 -0.00912 -0.00913 -3.12423 D29 0.02792 0.00001 0.00000 -0.01235 -0.01234 0.01558 D30 -3.12753 -0.00001 0.00000 0.00433 0.00432 -3.12321 D31 -3.13324 0.00000 0.00000 0.00177 0.00180 -3.13144 D32 -0.00551 -0.00002 0.00000 0.01844 0.01846 0.01295 D33 -0.00327 -0.00001 0.00000 0.00810 0.00808 0.00481 D34 3.13166 0.00001 0.00000 -0.00432 -0.00433 3.12733 D35 -3.13096 0.00001 0.00000 -0.00865 -0.00864 -3.13960 D36 0.00398 0.00002 0.00000 -0.02106 -0.02105 -0.01707 D37 -0.00631 0.00001 0.00000 -0.00536 -0.00537 -0.01168 D38 3.12368 0.00000 0.00000 -0.00008 -0.00006 3.12362 D39 -3.14124 0.00000 0.00000 0.00707 0.00705 -3.13419 D40 -0.01125 -0.00001 0.00000 0.01234 0.01235 0.00111 D41 -0.00854 -0.00001 0.00000 0.00671 0.00674 -0.00180 D42 3.13883 0.00000 0.00000 0.00518 0.00523 -3.13912 D43 -3.13861 0.00000 0.00000 0.00146 0.00147 -3.13714 D44 0.00876 0.00001 0.00000 -0.00006 -0.00004 0.00872 D45 3.06894 -0.00010 0.00000 -0.17352 -0.17352 2.89543 D46 -0.07243 -0.00012 0.00000 -0.17558 -0.17558 -0.24801 D47 -0.06895 -0.00004 0.00000 -0.16013 -0.16014 -0.22909 D48 3.07286 -0.00006 0.00000 -0.16220 -0.16220 2.91066 D49 -3.13669 0.00001 0.00000 0.01125 0.01125 -3.12544 D50 0.00304 0.00000 0.00000 0.00575 0.00575 0.00879 D51 0.00470 0.00002 0.00000 0.01322 0.01322 0.01792 D52 -3.13876 0.00002 0.00000 0.00771 0.00772 -3.13104 D53 3.13709 -0.00001 0.00000 -0.01031 -0.01032 3.12677 D54 -0.01087 -0.00004 0.00000 -0.02587 -0.02586 -0.03673 D55 -0.00428 -0.00002 0.00000 -0.01238 -0.01238 -0.01667 D56 3.13094 -0.00006 0.00000 -0.02793 -0.02792 3.10302 D57 -0.00207 -0.00001 0.00000 -0.00570 -0.00569 -0.00776 D58 3.14051 -0.00001 0.00000 -0.00381 -0.00381 3.13670 D59 3.14141 0.00000 0.00000 -0.00015 -0.00014 3.14126 D60 0.00080 0.00000 0.00000 0.00174 0.00174 0.00254 D61 -0.00107 -0.00001 0.00000 -0.00290 -0.00290 -0.00396 D62 -3.14030 0.00001 0.00000 0.00329 0.00329 -3.13701 D63 3.13954 -0.00001 0.00000 -0.00479 -0.00479 3.13475 D64 0.00030 0.00001 0.00000 0.00140 0.00140 0.00170 D65 0.00147 0.00001 0.00000 0.00370 0.00370 0.00517 D66 -3.13748 0.00002 0.00000 0.01081 0.01081 -3.12667 D67 3.14071 -0.00001 0.00000 -0.00248 -0.00248 3.13822 D68 0.00176 0.00001 0.00000 0.00463 0.00463 0.00639 D69 0.00126 0.00001 0.00000 0.00408 0.00407 0.00532 D70 -3.13401 0.00004 0.00000 0.01954 0.01954 -3.11446 D71 3.14021 -0.00001 0.00000 -0.00302 -0.00303 3.13718 D72 0.00494 0.00003 0.00000 0.01244 0.01245 0.01739 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.793183 0.001800 NO RMS Displacement 0.194823 0.001200 NO Predicted change in Energy=-1.799483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044031 -0.513520 -0.059415 2 6 0 0.089004 -1.030584 1.334227 3 6 0 1.406623 -0.897272 1.991598 4 6 0 1.724159 -0.666807 3.292041 5 6 0 0.934279 -0.448649 4.508856 6 6 0 1.563928 0.307796 5.519862 7 6 0 0.916471 0.586087 6.719549 8 6 0 -0.372927 0.097408 6.945154 9 6 0 -0.996633 -0.672444 5.962145 10 6 0 -0.357807 -0.949439 4.753143 11 1 0 -0.846365 -1.544763 3.993403 12 1 0 -1.993573 -1.070176 6.137713 13 1 0 -0.878659 0.300617 7.886289 14 1 0 1.415058 1.185658 7.477548 15 1 0 2.572548 0.683487 5.353742 16 1 0 2.795453 -0.544884 3.466592 17 1 0 2.249131 -0.914398 1.300519 18 8 0 -0.912004 -1.539021 1.858280 19 6 0 -1.098247 -0.586855 -0.774714 20 6 0 -1.311044 -0.117373 -2.143164 21 6 0 -2.462414 -0.541157 -2.828584 22 6 0 -2.702537 -0.137920 -4.141236 23 6 0 -1.798515 0.705274 -4.789719 24 6 0 -0.656131 1.145235 -4.113871 25 6 0 -0.414401 0.742079 -2.803256 26 1 0 0.465299 1.113178 -2.282741 27 1 0 0.044064 1.813356 -4.609888 28 1 0 -1.984954 1.025102 -5.812076 29 1 0 -3.596595 -0.479584 -4.657225 30 1 0 -3.168397 -1.198487 -2.323953 31 1 0 -1.947026 -1.061472 -0.279648 32 1 0 0.952571 -0.082537 -0.473539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487150 0.000000 3 C 2.492104 1.478523 0.000000 4 C 3.752144 2.576645 1.358343 0.000000 5 C 4.654659 3.336377 2.600184 1.467018 0.000000 6 C 5.840631 4.635321 3.731699 2.436947 1.410957 7 C 6.922762 5.683311 4.979369 3.737634 2.440934 8 C 7.043513 5.741798 5.356669 4.281007 2.818246 9 C 6.112889 4.767021 4.646657 3.812111 2.427046 10 C 4.848939 3.448943 3.277509 2.559156 1.407108 11 H 4.275699 2.865399 3.082600 2.805407 2.153566 12 H 6.547220 5.235664 5.364839 4.699158 3.407607 13 H 8.040422 6.755589 6.434659 5.368210 3.905790 14 H 7.846830 6.664124 5.868076 4.587553 3.422754 15 H 6.093315 5.026184 3.893865 2.606466 2.163213 16 H 4.472586 3.479619 2.056363 1.092247 2.135309 17 H 2.621563 2.163512 1.089818 2.074382 3.498455 18 O 2.375544 1.239015 2.409491 3.125025 3.409285 19 C 1.349752 2.460507 3.744759 4.950845 5.662718 20 C 2.516977 3.858282 5.009014 6.249463 7.028556 21 C 3.735147 4.906961 6.191157 7.416551 8.086044 22 C 4.934164 6.210495 7.421151 8.667697 9.388668 23 C 5.220748 6.639175 7.669898 8.922258 9.760287 24 C 4.436249 5.913644 6.760440 7.987290 8.911863 25 C 3.052106 4.529295 5.384629 6.611433 7.530190 26 H 2.786897 4.221347 4.816428 5.985923 6.984629 27 H 5.110886 6.589576 7.265239 8.450705 9.437195 28 H 6.291044 7.719895 8.723282 9.975220 10.826611 29 H 5.864739 7.055830 8.331477 9.567461 10.224814 30 H 3.989612 4.901136 6.296469 7.467207 8.005091 31 H 2.076791 2.598262 4.053701 5.137152 5.622032 32 H 1.087516 2.216429 2.635690 3.887971 4.995862 6 7 8 9 10 6 C 0.000000 7 C 1.391365 0.000000 8 C 2.413945 1.397230 0.000000 9 C 2.777221 2.411955 1.395703 0.000000 10 C 2.421067 2.801496 2.429204 1.395174 0.000000 11 H 3.401700 3.883296 3.410821 2.158579 1.081806 12 H 3.864759 3.398544 2.154462 1.087615 2.146472 13 H 3.400921 2.159924 1.087563 2.159420 3.413287 14 H 2.150661 1.087491 2.159774 3.400771 3.888969 15 H 1.089060 2.148838 3.398809 3.866232 3.407953 16 H 2.541581 3.923187 4.748849 4.541362 3.429567 17 H 4.445910 5.778696 6.305620 5.685445 4.326427 18 O 4.790423 5.611714 5.370734 4.195214 3.005822 19 C 6.892696 7.848494 7.784001 6.738168 5.589000 20 C 8.195621 9.165390 9.139132 8.130374 7.011422 21 C 9.307454 10.190897 10.014973 8.913061 7.879000 22 C 10.570629 11.470748 11.330954 10.260318 9.233975 23 C 10.851335 11.825760 11.836767 10.869392 9.791830 24 C 9.921631 10.961236 11.112163 10.244315 9.115952 25 C 8.566019 9.616620 9.769791 8.897872 7.743617 26 H 7.920621 9.028987 9.321398 8.561766 7.378046 27 H 10.353189 11.429060 11.689198 10.910093 9.770409 28 H 11.896298 12.870610 12.892097 11.936947 10.870614 29 H 11.437835 12.285537 12.055711 10.934716 9.963209 30 H 9.283815 10.082449 9.767822 8.582115 7.618840 31 H 6.916358 7.739692 7.484555 6.325707 5.278935 32 H 6.037133 7.224187 7.538324 6.750216 5.457730 11 12 13 14 15 11 H 0.000000 12 H 2.477778 0.000000 13 H 4.308251 2.485885 0.000000 14 H 4.970764 4.301478 2.492289 0.000000 15 H 4.301695 4.953726 4.297815 2.470326 0.000000 16 H 3.813151 5.508683 5.809277 4.581271 2.262723 17 H 4.151034 6.436090 7.391326 6.577356 4.368805 18 O 2.136139 4.438823 6.302560 6.664478 5.412937 19 C 4.869905 6.986906 8.709121 8.806721 7.255789 20 C 6.317502 8.363409 10.047468 10.084029 8.480994 21 C 7.082256 8.994118 10.863948 11.145988 9.685094 22 C 8.461498 10.345460 12.172929 12.397685 10.892926 23 C 9.116605 11.072445 12.715780 12.690298 11.045201 24 C 8.544014 10.573163 12.031905 11.775077 10.013654 25 C 7.184067 9.258455 10.708725 10.451728 8.686882 26 H 6.940829 9.039753 10.289590 9.806658 7.933537 27 H 9.278278 11.312721 12.621182 12.181122 10.341362 28 H 10.200393 12.132095 13.762048 13.718599 12.064949 29 H 9.139570 10.929281 12.858290 13.234139 11.816536 30 H 6.739490 8.543797 10.570679 11.079785 9.769712 31 H 4.438918 6.417536 8.347408 8.747989 7.430109 32 H 5.032678 7.305057 8.566618 8.064862 6.096583 16 17 18 19 20 16 H 0.000000 17 H 2.264261 0.000000 18 O 4.161755 3.270173 0.000000 19 C 5.757719 3.952065 2.806059 0.000000 20 C 6.965303 5.016876 4.265193 1.462310 0.000000 21 C 8.202098 6.275942 5.036487 2.466054 1.405363 22 C 9.395348 7.398286 6.415863 3.756163 2.434947 23 C 9.530693 7.489845 7.072387 4.275540 2.814006 24 C 8.499020 6.480606 6.552655 3.787555 2.430386 25 C 7.160337 5.165199 5.213535 2.519661 1.406538 26 H 6.421340 4.486967 5.106778 2.758430 2.165440 27 H 8.852173 6.872836 7.347768 4.666310 3.413028 28 H 10.555132 8.501654 8.158450 5.362804 3.901322 29 H 10.337260 8.358007 7.126096 4.618132 3.416935 30 H 8.338172 6.524348 4.764278 2.657020 2.156676 31 H 6.065664 4.486234 2.422821 1.091228 2.183687 32 H 4.374313 2.349541 3.321952 2.133283 2.812972 21 22 23 24 25 21 C 0.000000 22 C 1.394029 0.000000 23 C 2.416692 1.395980 0.000000 24 C 2.785415 2.415577 1.398349 0.000000 25 C 2.416959 2.792876 2.421397 1.392365 0.000000 26 H 3.406797 3.880004 3.402378 2.147479 1.087438 27 H 3.872881 3.401606 2.157611 1.087516 2.149824 28 H 3.403286 2.158529 1.087319 2.159653 3.405838 29 H 2.152693 1.087345 2.157437 3.403175 3.880209 30 H 1.088646 2.155076 3.403070 3.874058 3.402944 31 H 2.652061 4.041734 4.846049 4.608387 3.459817 32 H 4.173570 5.178309 5.178661 4.165016 2.824214 26 27 28 29 30 26 H 0.000000 27 H 2.466435 0.000000 28 H 4.297406 2.486667 0.000000 29 H 4.967298 4.302814 2.489005 0.000000 30 H 4.306883 4.961513 4.302545 2.478777 0.000000 31 H 3.815862 5.565973 5.912951 4.714112 2.385309 32 H 2.222696 4.639954 6.193213 6.193204 4.653144 31 32 31 H 0.000000 32 H 3.066524 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109235 0.535921 0.497529 2 6 0 -0.285199 0.159364 0.851609 3 6 0 -1.203477 1.306533 1.015314 4 6 0 -2.528775 1.421567 0.740638 5 6 0 -3.534648 0.511515 0.181920 6 6 0 -4.618884 1.128183 -0.477590 7 6 0 -5.635751 0.372421 -1.052657 8 6 0 -5.602265 -1.021691 -0.965577 9 6 0 -4.547275 -1.642083 -0.294684 10 6 0 -3.519402 -0.892241 0.277786 11 1 0 -2.702644 -1.377922 0.794820 12 1 0 -4.523475 -2.726015 -0.208478 13 1 0 -6.401198 -1.616937 -1.401678 14 1 0 -6.452761 0.869073 -1.570796 15 1 0 -4.655504 2.214804 -0.540558 16 1 0 -2.923681 2.427361 0.900110 17 1 0 -0.711747 2.223627 1.339111 18 8 0 -0.605866 -1.027645 1.004382 19 6 0 2.049214 -0.418325 0.331144 20 6 0 3.452867 -0.217740 -0.026450 21 6 0 4.348348 -1.288595 0.136121 22 6 0 5.700194 -1.143677 -0.171818 23 6 0 6.179639 0.074132 -0.657445 24 6 0 5.296228 1.143132 -0.836897 25 6 0 3.946027 1.000134 -0.528369 26 1 0 3.267275 1.832745 -0.697420 27 1 0 5.662218 2.089557 -1.228078 28 1 0 7.232682 0.189231 -0.902631 29 1 0 6.379078 -1.982012 -0.035329 30 1 0 3.975736 -2.238947 0.514462 31 1 0 1.725709 -1.447264 0.496697 32 1 0 1.338774 1.592560 0.381270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3929737 0.1304325 0.1255912 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.5793397028 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 -0.031487 -0.000861 -0.002112 Ang= -3.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744839915 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10392284D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1432833986 words. Actual scratch disk usage= 1418613186 words. GetIJB would need an additional 58467114 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174640215D+00 E2= -0.3120686902D+00 alpha-beta T2 = 0.6122383019D+00 E2= -0.1696319735D+01 beta-beta T2 = 0.1174640215D+00 E2= -0.3120686902D+00 ANorm= 0.1359104979D+01 E2 = -0.2320457115D+01 EUMP2 = -0.72906529703040D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=7.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.18D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.93D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.75D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.17D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.02D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.03D-09 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.18D-09 Max=6.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.94D-10 Max=2.86D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=1.09D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-10 Max=3.43D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.16D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.46D-11 Max=3.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175853 -0.000610993 0.001019733 2 6 -0.000976347 0.000215586 -0.002189470 3 6 0.000542530 0.000068810 0.001831289 4 6 0.000480582 0.000219900 -0.000919343 5 6 0.000634638 0.000451222 0.000706158 6 6 0.000039133 -0.000829885 -0.000226081 7 6 -0.000700994 0.000736232 0.000306935 8 6 0.000789533 -0.000215735 0.000497062 9 6 -0.000635623 -0.000428508 -0.000810711 10 6 0.000413059 0.000975602 -0.000760986 11 1 -0.000415719 -0.001146371 -0.000786756 12 1 -0.000023379 -0.000001698 -0.000037612 13 1 -0.000100389 0.000208237 -0.000165593 14 1 0.000167935 -0.000318242 0.000169880 15 1 -0.000177172 0.000184684 -0.000141455 16 1 -0.000088509 -0.000012096 -0.000068513 17 1 -0.000045952 -0.000189094 -0.000150022 18 8 -0.000002092 0.000477785 0.002070953 19 6 -0.000413777 0.000361902 -0.000634021 20 6 0.000251624 -0.000236272 0.000883684 21 6 -0.000292407 -0.000159369 -0.000302152 22 6 -0.000145718 -0.000128190 0.000054905 23 6 0.000018675 0.000089174 -0.000205955 24 6 0.000076827 0.000086004 -0.000037586 25 6 0.000220953 0.000264840 -0.000145420 26 1 0.000045960 0.000015251 0.000062260 27 1 0.000023115 -0.000009409 0.000047637 28 1 -0.000017628 -0.000016579 0.000009664 29 1 -0.000027259 -0.000008828 0.000012765 30 1 0.000026484 -0.000016714 0.000035626 31 1 0.000079608 -0.000068807 0.000065316 32 1 0.000076457 0.000041562 -0.000192193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189470 RMS 0.000540067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005991538 RMS 0.000937598 Search for a local minimum. Step number 32 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 ITU= 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= -1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00135 0.00314 0.00508 0.00663 Eigenvalues --- 0.01660 0.02576 0.02672 0.02705 0.02753 Eigenvalues --- 0.02762 0.02769 0.02785 0.02794 0.02803 Eigenvalues --- 0.02805 0.02835 0.02844 0.02859 0.02865 Eigenvalues --- 0.02870 0.02872 0.02878 0.02881 0.02886 Eigenvalues --- 0.02985 0.03132 0.03219 0.04671 0.15232 Eigenvalues --- 0.15612 0.15808 0.15987 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16055 0.16102 0.16455 0.20448 0.21758 Eigenvalues --- 0.21990 0.21999 0.22029 0.22081 0.22745 Eigenvalues --- 0.23205 0.23834 0.24065 0.24426 0.25028 Eigenvalues --- 0.32887 0.33064 0.33101 0.33162 0.33180 Eigenvalues --- 0.33215 0.33224 0.33234 0.33252 0.33262 Eigenvalues --- 0.33324 0.33521 0.33784 0.34357 0.37498 Eigenvalues --- 0.45128 0.49632 0.50094 0.50213 0.50595 Eigenvalues --- 0.52013 0.53055 0.53654 0.54692 0.55139 Eigenvalues --- 0.55426 0.56222 0.56484 0.56784 0.56929 Eigenvalues --- 0.57134 0.57974 0.78403 1.00590 1.36382 RFO step: Lambda=-2.88446996D-04 EMin= 1.99946609D-06 Quartic linear search produced a step of -0.74470. Iteration 1 RMS(Cart)= 0.10866210 RMS(Int)= 0.02162232 Iteration 2 RMS(Cart)= 0.08541996 RMS(Int)= 0.00220087 Iteration 3 RMS(Cart)= 0.00378202 RMS(Int)= 0.00011699 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00011694 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81031 -0.00077 -0.00242 -0.00044 -0.00286 2.80745 R2 2.55066 0.00020 0.00038 0.00138 0.00176 2.55242 R3 2.05511 0.00015 0.00033 -0.00066 -0.00033 2.05477 R4 2.79400 0.00051 0.00111 0.01359 0.01470 2.80870 R5 2.34140 0.00068 0.00068 -0.00124 -0.00056 2.34084 R6 2.56690 -0.00208 -0.00036 -0.00063 -0.00099 2.56590 R7 2.05946 0.00006 -0.00028 0.00247 0.00219 2.06165 R8 2.77226 -0.00109 -0.00054 0.00206 0.00152 2.77378 R9 2.06405 -0.00010 -0.00020 0.00117 0.00096 2.06501 R10 2.66632 -0.00057 -0.00102 -0.00549 -0.00652 2.65980 R11 2.65905 -0.00029 -0.00023 0.00317 0.00283 2.66188 R12 2.62930 0.00063 0.00101 0.00015 0.00125 2.63055 R13 2.05803 -0.00008 -0.00013 0.00143 0.00130 2.05933 R14 2.64038 0.00012 0.00007 -0.00300 -0.00283 2.63755 R15 2.05506 0.00002 -0.00015 0.00213 0.00198 2.05704 R16 2.63750 0.00077 0.00102 0.00067 0.00170 2.63920 R17 2.05520 -0.00006 -0.00019 0.00196 0.00177 2.05697 R18 2.63650 -0.00044 -0.00018 -0.00166 -0.00193 2.63456 R19 2.05529 0.00002 -0.00020 0.00190 0.00169 2.05699 R20 2.04432 0.00137 0.00055 -0.00299 -0.00244 2.04188 R21 2.76337 -0.00045 -0.00175 0.00440 0.00265 2.76601 R22 2.06212 0.00000 0.00013 -0.00007 0.00006 2.06218 R23 2.65575 0.00040 0.00103 0.00016 0.00119 2.65694 R24 2.65797 0.00038 0.00098 -0.00132 -0.00034 2.65763 R25 2.63433 0.00003 0.00010 -0.00219 -0.00209 2.63225 R26 2.05724 0.00001 -0.00008 0.00132 0.00125 2.05849 R27 2.63802 0.00025 0.00023 0.00094 0.00117 2.63919 R28 2.05478 0.00002 -0.00014 0.00219 0.00205 2.05684 R29 2.64250 0.00022 0.00063 -0.00317 -0.00255 2.63995 R30 2.05473 -0.00001 -0.00017 0.00178 0.00162 2.05635 R31 2.63119 0.00010 -0.00006 0.00075 0.00070 2.63188 R32 2.05511 -0.00001 -0.00019 0.00221 0.00202 2.05713 R33 2.05496 0.00007 0.00011 0.00057 0.00069 2.05565 A1 2.09824 0.00020 -0.00103 0.00698 0.00595 2.10420 A2 2.05938 0.00004 0.00058 0.01145 0.01203 2.07142 A3 2.12556 -0.00024 0.00044 -0.01843 -0.01799 2.10757 A4 1.99573 0.00111 0.00141 -0.01510 -0.01371 1.98202 A5 2.11135 0.00138 0.00128 -0.00003 0.00123 2.11257 A6 2.17600 -0.00248 -0.00261 0.01521 0.01259 2.18859 A7 2.27744 -0.00434 -0.00593 0.01948 0.01316 2.29060 A8 1.98841 0.00196 0.00358 -0.01740 -0.01421 1.97421 A9 2.01423 0.00239 0.00159 -0.00534 -0.00414 2.01008 A10 2.33707 -0.00599 -0.00875 0.00752 -0.00152 2.33556 A11 1.98364 0.00294 0.00422 -0.00646 -0.00253 1.98111 A12 1.95945 0.00307 0.00508 0.00165 0.00644 1.96589 A13 2.01948 0.00334 0.00629 0.00611 0.01243 2.03191 A14 2.19628 -0.00419 -0.00783 -0.00829 -0.01609 2.18019 A15 2.06711 0.00086 0.00116 0.00234 0.00351 2.07062 A16 2.11460 -0.00055 -0.00091 -0.00141 -0.00233 2.11227 A17 2.08167 0.00023 -0.00015 0.00039 -0.00006 2.08161 A18 2.08690 0.00032 0.00098 0.00088 0.00156 2.08846 A19 2.09289 -0.00012 -0.00021 0.00062 0.00032 2.09321 A20 2.09200 0.00006 -0.00007 0.00036 -0.00026 2.09174 A21 2.09830 0.00007 0.00024 -0.00087 -0.00117 2.09712 A22 2.08470 0.00024 0.00066 0.00118 0.00170 2.08640 A23 2.09844 -0.00009 -0.00026 -0.00026 -0.00100 2.09744 A24 2.09988 -0.00014 -0.00032 -0.00019 -0.00098 2.09890 A25 2.11206 -0.00037 -0.00094 -0.00101 -0.00194 2.11012 A26 2.09167 0.00022 0.00043 -0.00250 -0.00210 2.08957 A27 2.07944 0.00015 0.00049 0.00347 0.00393 2.08337 A28 2.09467 -0.00006 0.00002 -0.00171 -0.00178 2.09289 A29 2.08131 0.00001 0.00141 0.00505 0.00651 2.08782 A30 2.10720 0.00005 -0.00143 -0.00333 -0.00472 2.10247 A31 2.21635 -0.00016 0.00440 -0.03396 -0.02957 2.18678 A32 2.02803 -0.00004 -0.00281 0.01550 0.01268 2.04070 A33 2.03869 0.00019 -0.00155 0.01826 0.01670 2.05540 A34 2.07011 0.00004 -0.00179 0.01171 0.00992 2.08003 A35 2.14431 0.00002 0.00288 -0.01569 -0.01281 2.13150 A36 2.06876 -0.00006 -0.00109 0.00398 0.00289 2.07165 A37 2.10964 0.00003 0.00093 -0.00431 -0.00339 2.10625 A38 2.07978 -0.00006 -0.00086 0.00145 0.00059 2.08037 A39 2.09374 0.00003 -0.00005 0.00281 0.00275 2.09649 A40 2.09507 0.00000 -0.00017 0.00129 0.00112 2.09620 A41 2.09160 -0.00002 -0.00022 0.00116 0.00094 2.09254 A42 2.09650 0.00002 0.00039 -0.00246 -0.00207 2.09444 A43 2.08814 0.00002 -0.00034 0.00180 0.00145 2.08959 A44 2.09834 -0.00004 0.00015 -0.00148 -0.00133 2.09701 A45 2.09668 0.00001 0.00021 -0.00039 -0.00019 2.09649 A46 2.10096 0.00003 0.00050 -0.00161 -0.00111 2.09985 A47 2.09306 0.00004 0.00020 -0.00047 -0.00027 2.09279 A48 2.08912 -0.00007 -0.00067 0.00200 0.00132 2.09045 A49 2.10366 -0.00002 0.00026 -0.00142 -0.00118 2.10248 A50 2.09392 -0.00002 0.00111 -0.00783 -0.00674 2.08718 A51 2.08540 0.00004 -0.00125 0.00884 0.00756 2.09296 D1 3.13148 0.00021 0.04026 0.06137 0.10160 -3.05011 D2 0.00502 -0.00025 0.02711 0.05549 0.08266 0.08769 D3 -0.00854 0.00020 0.03437 0.06341 0.09771 0.08917 D4 -3.13500 -0.00027 0.02121 0.05752 0.07877 -3.05623 D5 3.13174 -0.00005 -0.00067 -0.00684 -0.00750 3.12424 D6 -0.02684 -0.00013 0.00367 -0.02141 -0.01772 -0.04456 D7 -0.01149 -0.00004 0.00545 -0.00893 -0.00350 -0.01499 D8 3.11312 -0.00011 0.00979 -0.02350 -0.01372 3.09940 D9 2.55632 0.00048 0.04666 -0.00764 0.03905 2.59537 D10 -0.49549 0.00019 0.05669 0.04007 0.09663 -0.39886 D11 -0.60105 0.00100 0.06037 -0.00167 0.05882 -0.54222 D12 2.63032 0.00072 0.07039 0.04604 0.11640 2.74672 D13 -0.01706 0.00054 0.02879 0.06379 0.09259 0.07553 D14 -3.06664 0.00000 0.01959 0.02270 0.04238 -3.02426 D15 3.03368 0.00080 0.01873 0.01504 0.03368 3.06736 D16 -0.01590 0.00026 0.00953 -0.02605 -0.01653 -0.03243 D17 -2.67734 -0.00044 0.02657 -0.09599 -0.06948 -2.74682 D18 0.49189 -0.00058 0.03933 -0.10306 -0.06377 0.42813 D19 0.37318 0.00010 0.03566 -0.05564 -0.01994 0.35324 D20 -2.74077 -0.00004 0.04843 -0.06272 -0.01423 -2.75500 D21 3.13844 -0.00003 0.00282 -0.01118 -0.00836 3.13008 D22 0.00226 0.00007 0.01161 0.01896 0.03054 0.03280 D23 -0.02863 0.00001 -0.00920 -0.00484 -0.01404 -0.04267 D24 3.11837 0.00011 -0.00042 0.02530 0.02486 -3.13996 D25 3.13484 0.00017 -0.00593 0.01911 0.01316 -3.13518 D26 -0.01096 0.00033 -0.00582 0.02149 0.01568 0.00472 D27 0.02157 -0.00001 0.00704 0.01181 0.01887 0.04044 D28 -3.12423 0.00016 0.00715 0.01419 0.02139 -3.10284 D29 0.01558 0.00004 0.00816 0.00666 0.01478 0.03036 D30 -3.12321 -0.00014 -0.00177 -0.03680 -0.03860 3.12138 D31 -3.13144 -0.00006 -0.00066 -0.02358 -0.02427 3.12747 D32 0.01295 -0.00025 -0.01060 -0.06704 -0.07765 -0.06470 D33 0.00481 -0.00010 -0.00483 -0.01529 -0.02012 -0.01532 D34 3.12733 0.00006 0.00203 0.02884 0.03090 -3.12496 D35 -3.13960 0.00008 0.00514 0.02833 0.03343 -3.10617 D36 -0.01707 0.00024 0.01200 0.07246 0.08445 0.06737 D37 -0.01168 0.00010 0.00279 0.02258 0.02538 0.01370 D38 3.12362 0.00004 -0.00074 0.01534 0.01464 3.13826 D39 -3.13419 -0.00007 -0.00408 -0.02158 -0.02568 3.12332 D40 0.00111 -0.00012 -0.00761 -0.02883 -0.03642 -0.03531 D41 -0.00180 -0.00003 -0.00396 -0.02092 -0.02485 -0.02665 D42 -3.13912 -0.00020 -0.00408 -0.02336 -0.02742 3.11665 D43 -3.13714 0.00002 -0.00046 -0.01370 -0.01412 3.13192 D44 0.00872 -0.00015 -0.00058 -0.01614 -0.01669 -0.00797 D45 2.89543 -0.00015 0.09311 -0.43048 -0.33737 2.55806 D46 -0.24801 -0.00014 0.09400 -0.42515 -0.33116 -0.57917 D47 -0.22909 -0.00007 0.08875 -0.41580 -0.32704 -0.55613 D48 2.91066 -0.00006 0.08964 -0.41047 -0.32083 2.58983 D49 -3.12544 0.00000 -0.00550 0.02297 0.01752 -3.10791 D50 0.00879 0.00000 -0.00302 0.01521 0.01223 0.02102 D51 0.01792 -0.00001 -0.00635 0.01789 0.01155 0.02947 D52 -3.13104 -0.00001 -0.00387 0.01014 0.00626 -3.12478 D53 3.12677 0.00000 0.00496 -0.01943 -0.01444 3.11233 D54 -0.03673 -0.00001 0.01241 -0.04105 -0.02857 -0.06531 D55 -0.01667 0.00001 0.00585 -0.01409 -0.00825 -0.02492 D56 3.10302 0.00000 0.01329 -0.03571 -0.02238 3.08063 D57 -0.00776 0.00000 0.00280 -0.00951 -0.00670 -0.01446 D58 3.13670 0.00000 0.00188 -0.00626 -0.00438 3.13232 D59 3.14126 0.00001 0.00031 -0.00169 -0.00135 3.13991 D60 0.00254 0.00001 -0.00061 0.00156 0.00097 0.00350 D61 -0.00396 0.00000 0.00134 -0.00293 -0.00159 -0.00555 D62 -3.13701 0.00000 -0.00161 0.00665 0.00503 -3.13198 D63 3.13475 0.00000 0.00227 -0.00619 -0.00391 3.13084 D64 0.00170 0.00000 -0.00069 0.00339 0.00272 0.00442 D65 0.00517 0.00000 -0.00182 0.00670 0.00488 0.01005 D66 -3.12667 0.00000 -0.00534 0.01574 0.01041 -3.11625 D67 3.13822 0.00000 0.00113 -0.00288 -0.00175 3.13648 D68 0.00639 0.00000 -0.00238 0.00616 0.00379 0.01017 D69 0.00532 -0.00001 -0.00183 0.00194 0.00011 0.00543 D70 -3.11446 0.00000 -0.00925 0.02366 0.01446 -3.10000 D71 3.13718 0.00000 0.00168 -0.00709 -0.00543 3.13175 D72 0.01739 0.00001 -0.00575 0.01463 0.00892 0.02632 Item Value Threshold Converged? Maximum Force 0.005992 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.539729 0.001800 NO RMS Displacement 0.167501 0.001200 NO Predicted change in Energy=-2.273004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069819 -0.573526 -0.067314 2 6 0 -0.049369 -0.993658 1.357533 3 6 0 1.297641 -0.915125 1.980823 4 6 0 1.679239 -0.657510 3.258196 5 6 0 0.949024 -0.441328 4.513007 6 6 0 1.630215 0.268285 5.519736 7 6 0 1.023015 0.539179 6.742710 8 6 0 -0.267728 0.073339 6.997755 9 6 0 -0.946989 -0.647039 6.012785 10 6 0 -0.347250 -0.921092 4.784427 11 1 0 -0.870522 -1.498745 4.036083 12 1 0 -1.952536 -1.014415 6.209676 13 1 0 -0.752226 0.296056 7.946699 14 1 0 1.574211 1.073056 7.514769 15 1 0 2.632980 0.645412 5.320263 16 1 0 2.760636 -0.555793 3.377979 17 1 0 2.109284 -0.952998 1.252787 18 8 0 -1.084287 -1.362559 1.929621 19 6 0 -1.237049 -0.488814 -0.741660 20 6 0 -1.379362 -0.067923 -2.136311 21 6 0 -2.390719 -0.642754 -2.925958 22 6 0 -2.528945 -0.294845 -4.267633 23 6 0 -1.669995 0.646378 -4.839290 24 6 0 -0.676510 1.241884 -4.058284 25 6 0 -0.532243 0.892286 -2.717884 26 1 0 0.217926 1.387950 -2.105612 27 1 0 -0.020637 1.993209 -4.494591 28 1 0 -1.783001 0.925354 -5.885008 29 1 0 -3.310983 -0.754208 -4.869369 30 1 0 -3.061526 -1.375683 -2.479391 31 1 0 -2.140456 -0.782422 -0.204542 32 1 0 0.872368 -0.334011 -0.554371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485637 0.000000 3 C 2.486262 1.486301 0.000000 4 C 3.758360 2.591061 1.357816 0.000000 5 C 4.694130 3.355424 2.599611 1.467822 0.000000 6 C 5.900330 4.662342 3.746328 2.444190 1.407507 7 C 6.986331 5.700853 4.986581 3.742263 2.436892 8 C 7.097380 5.744411 5.347621 4.278916 2.814132 9 C 6.143487 4.753655 4.622440 3.805909 2.426214 10 C 4.872080 3.440581 3.250523 2.550591 1.408605 11 H 4.281941 2.846758 3.043951 2.795365 2.157854 12 H 6.568075 5.212079 5.334483 4.693443 3.409716 13 H 8.089886 6.750887 6.423441 5.366878 3.902336 14 H 7.931080 6.694689 5.886757 4.596118 3.419764 15 H 6.149546 5.058139 3.920493 2.619036 2.160642 16 H 4.458905 3.488561 2.054634 1.092755 2.140872 17 H 2.575879 2.161575 1.090979 2.072177 3.498149 18 O 2.374757 1.238720 2.424129 3.146313 3.414221 19 C 1.350684 2.464156 3.744103 4.952984 5.691459 20 C 2.500257 3.851339 4.983461 6.229234 7.055086 21 C 3.682828 4.894216 6.144484 7.403279 8.156755 22 C 4.875208 6.187014 7.353279 8.630090 9.445495 23 C 5.178850 6.611866 7.599940 8.859276 9.772811 24 C 4.426244 5.892541 6.709752 7.917584 8.884965 25 C 3.063979 4.516524 5.356590 6.557901 7.500565 26 H 2.843387 4.211518 4.813407 5.923663 6.905569 27 H 5.117747 6.570355 7.219920 8.367891 9.381047 28 H 6.247176 7.690416 8.645751 9.904077 10.837458 29 H 5.796337 7.033475 8.257749 9.537766 10.308954 30 H 3.925797 4.892956 6.253635 7.477334 8.114873 31 H 2.085668 2.618654 4.076020 5.157154 5.649470 32 H 1.087340 2.222636 2.635480 3.910417 5.069094 6 7 8 9 10 6 C 0.000000 7 C 1.392027 0.000000 8 C 2.413447 1.395734 0.000000 9 C 2.779010 2.412638 1.396605 0.000000 10 C 2.421913 2.800873 2.427763 1.394150 0.000000 11 H 3.402544 3.881295 3.406803 2.153741 1.080517 12 H 3.867485 3.398778 2.154729 1.088511 2.148718 13 H 3.401021 2.158746 1.088502 2.160413 3.412538 14 H 2.151963 1.088538 2.158581 3.401636 3.888881 15 H 1.089749 2.150960 3.399316 3.868617 3.409226 16 H 2.558141 3.942044 4.761258 4.549397 3.430816 17 H 4.464068 5.791876 6.301445 5.664980 4.302100 18 O 4.787181 5.587768 5.330530 4.147655 2.981281 19 C 6.928166 7.885459 7.820112 6.762522 5.613934 20 C 8.233204 9.218297 9.202545 8.181081 7.049097 21 C 9.398279 10.321516 10.173493 9.054584 7.981433 22 C 10.649335 11.599124 11.495983 10.407383 9.332297 23 C 10.878592 11.891448 11.933581 10.952771 9.839845 24 C 9.899866 10.956444 11.125134 10.250250 9.109359 25 C 8.539555 9.594079 9.753681 8.875028 7.720573 26 H 7.835442 8.925323 9.210611 8.450242 7.288604 27 H 10.295020 11.378943 11.654226 10.873545 9.731393 28 H 11.922667 12.941489 12.999522 12.030329 10.922802 29 H 11.549651 12.461812 12.279041 11.136481 10.099868 30 H 9.418126 10.266320 9.986054 8.781756 7.767690 31 H 6.934646 7.747161 7.490830 6.332286 5.303267 32 H 6.150762 7.350683 7.648553 6.821699 5.507713 11 12 13 14 15 11 H 0.000000 12 H 2.475851 0.000000 13 H 4.304442 2.485021 0.000000 14 H 4.969118 4.301017 2.490502 0.000000 15 H 4.303609 4.957120 4.298818 2.473808 0.000000 16 H 3.808880 5.517503 5.825724 4.601498 2.287282 17 H 4.113857 6.408815 7.386260 6.603303 4.401538 18 O 2.121656 4.381087 6.250320 6.647834 5.417239 19 C 4.897054 7.007799 8.737200 8.860657 7.280832 20 C 6.356463 8.419018 10.109049 10.157202 8.497542 21 C 7.177307 9.153684 11.035429 11.299267 9.741513 22 C 8.552862 10.517796 12.357014 12.551176 10.929653 23 C 9.165859 11.176659 12.823672 12.780051 11.033228 24 C 8.547952 10.590096 12.042423 11.791090 9.963215 25 C 7.172694 9.238727 10.683503 10.448780 8.642418 26 H 6.873002 8.923356 10.157874 9.720617 7.843945 27 H 9.256806 11.285361 12.577808 12.149689 10.256198 28 H 10.253630 12.250422 13.884331 13.814728 12.047297 29 H 9.263760 11.165049 13.111136 13.437666 11.879319 30 H 6.875104 8.766998 10.808836 11.285814 9.866449 31 H 4.484279 6.421163 8.338647 8.765233 7.439616 32 H 5.046438 7.361750 8.677816 8.220914 6.210503 16 17 18 19 20 16 H 0.000000 17 H 2.257980 0.000000 18 O 4.187129 3.290097 0.000000 19 C 5.740854 3.923166 2.814696 0.000000 20 C 6.912669 4.943681 4.277260 1.463712 0.000000 21 C 8.141477 6.148836 5.079521 2.475037 1.405993 22 C 9.300707 7.240260 6.452365 3.760200 2.432195 23 C 9.412716 7.345363 7.084987 4.273953 2.810835 24 C 8.387111 6.386362 6.542509 3.782792 2.429728 25 C 7.078103 5.113606 5.195035 2.511902 1.406357 26 H 6.349274 4.509558 5.054124 2.738533 2.161443 27 H 8.729848 6.800665 7.325506 4.660964 3.414071 28 H 10.423117 8.344231 8.172587 5.362086 3.899007 29 H 10.243177 8.179217 7.180148 4.627052 3.416395 30 H 8.299312 6.391016 4.832084 2.671135 2.158151 31 H 6.075074 4.495909 2.450858 1.091259 2.195792 32 H 4.367851 2.275725 3.325151 2.123366 2.764710 21 22 23 24 25 21 C 0.000000 22 C 1.392925 0.000000 23 C 2.417053 1.396598 0.000000 24 C 2.787927 2.415963 1.397001 0.000000 25 C 2.419417 2.792458 2.419776 1.392732 0.000000 26 H 3.406135 3.879618 3.403993 2.152738 1.087802 27 H 3.876364 3.402691 2.157117 1.088587 2.151850 28 H 3.403566 2.158986 1.088175 2.159035 3.405314 29 H 2.153173 1.088431 2.157634 3.403335 3.880879 30 H 1.089306 2.156308 3.405027 3.877223 3.405559 31 H 2.736465 4.110640 4.872750 4.592633 3.421679 32 H 4.045675 5.035751 5.077924 4.142448 2.856139 26 27 28 29 30 26 H 0.000000 27 H 2.475979 0.000000 28 H 4.301341 2.485860 0.000000 29 H 4.967936 4.302921 2.487404 0.000000 30 H 4.304902 4.965628 4.304373 2.482026 0.000000 31 H 3.726466 5.531932 5.942387 4.809525 2.524929 32 H 2.408276 4.662483 6.087091 6.024632 4.501811 31 32 31 H 0.000000 32 H 3.066034 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142055 0.382151 0.564225 2 6 0 -0.272068 -0.013163 0.790280 3 6 0 -1.166241 1.131958 1.103723 4 6 0 -2.482131 1.338407 0.840136 5 6 0 -3.538669 0.517481 0.236556 6 6 0 -4.633633 1.210705 -0.312598 7 6 0 -5.683001 0.527853 -0.921103 8 6 0 -5.676032 -0.867302 -0.960687 9 6 0 -4.603217 -1.566652 -0.403475 10 6 0 -3.547141 -0.890768 0.206064 11 1 0 -2.731945 -1.439625 0.655206 12 1 0 -4.596243 -2.654819 -0.429936 13 1 0 -6.486803 -1.404844 -1.449089 14 1 0 -6.529413 1.082087 -1.322756 15 1 0 -4.637027 2.300320 -0.295862 16 1 0 -2.826908 2.341793 1.101780 17 1 0 -0.632600 1.994572 1.505420 18 8 0 -0.624815 -1.197865 0.709789 19 6 0 2.055070 -0.530320 0.166548 20 6 0 3.466005 -0.251722 -0.105661 21 6 0 4.426677 -1.238235 0.178449 22 6 0 5.781601 -0.991976 -0.030781 23 6 0 6.198928 0.238109 -0.543827 24 6 0 5.251510 1.217327 -0.852281 25 6 0 3.896450 0.976217 -0.639253 26 1 0 3.161257 1.728047 -0.917744 27 1 0 5.571525 2.168318 -1.274452 28 1 0 7.256477 0.428043 -0.715988 29 1 0 6.515097 -1.761797 0.201691 30 1 0 4.100741 -2.198138 0.577121 31 1 0 1.711695 -1.561183 0.065253 32 1 0 1.425690 1.419745 0.723155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4707025 0.1293442 0.1246375 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.3116421304 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.66D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997361 -0.072547 -0.001793 -0.001946 Ang= -8.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 -0.042307 -0.001148 0.000012 Ang= -4.85 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.743780388 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0023 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430978956 words. Actual scratch disk usage= 1416764300 words. GetIJB would need an additional 58467986 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175034159D+00 E2= -0.3121401527D+00 alpha-beta T2 = 0.6124974744D+00 E2= -0.1696724269D+01 beta-beta T2 = 0.1175034159D+00 E2= -0.3121401527D+00 ANorm= 0.1359229306D+01 E2 = -0.2321004574D+01 EUMP2 = -0.72906478496232D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=7.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.35D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.17D-04 Max=9.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.88D-05 Max=1.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.26D-05 Max=1.83D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.22D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.01D-07 Max=2.56D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-07 Max=6.27D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.16D-08 Max=9.56D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.13D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.23D-09 Max=5.88D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.50D-10 Max=2.93D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.69D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.39D-11 Max=2.56D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.59D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.33D-11 Max=3.74D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002738265 0.000917360 -0.001395992 2 6 0.003287784 0.000039261 0.001479458 3 6 -0.002352663 0.001514739 -0.003043908 4 6 0.000283479 -0.001615392 0.002078433 5 6 -0.001681423 -0.001028403 -0.003479361 6 6 0.000842507 0.001623600 0.000293954 7 6 0.001887549 -0.000855900 0.001574553 8 6 -0.001640841 0.001470814 0.000276813 9 6 -0.000774392 -0.000024696 0.000483474 10 6 0.001466346 0.000535834 0.001311404 11 1 -0.000662010 -0.000310948 -0.001914982 12 1 0.000694077 -0.000182354 -0.000288978 13 1 0.000682165 -0.001064444 -0.000172986 14 1 -0.000785938 0.000878227 -0.001038886 15 1 -0.000128240 -0.000896643 0.000449419 16 1 -0.000426638 0.000222524 0.000421680 17 1 -0.000318429 -0.000662835 0.001131081 18 8 0.000791933 0.000377790 0.001132074 19 6 0.000879048 -0.000174522 0.000840726 20 6 -0.000036240 -0.000003906 -0.000831532 21 6 -0.000357500 -0.000002371 0.001465446 22 6 -0.000894010 -0.000276735 -0.001040916 23 6 -0.000152788 0.000325011 -0.001028887 24 6 0.000536340 0.001001084 -0.001074518 25 6 0.000275544 -0.000893155 0.001345980 26 1 0.000258100 -0.000369034 0.000261667 27 1 -0.000355404 -0.000517001 0.000413704 28 1 0.000087412 -0.000201114 0.000576569 29 1 0.000476088 0.000186415 0.000501738 30 1 0.000273012 0.000254401 -0.000302730 31 1 0.000205543 -0.000788942 -0.000216490 32 1 0.000377855 0.000521335 -0.000208012 ------------------------------------------------------------------- Cartesian Forces: Max 0.003479361 RMS 0.001087807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281597 RMS 0.000874762 Search for a local minimum. Step number 33 out of a maximum of 166 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 28 32 33 DE= 5.12D-04 DEPred=-2.27D-04 R=-2.25D+00 Trust test=-2.25D+00 RLast= 7.41D-01 DXMaxT set to 8.11D-02 ITU= -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00001 0.00136 0.00258 0.00470 0.00929 Eigenvalues --- 0.01715 0.02574 0.02671 0.02726 0.02754 Eigenvalues --- 0.02764 0.02770 0.02787 0.02796 0.02805 Eigenvalues --- 0.02808 0.02836 0.02847 0.02859 0.02866 Eigenvalues --- 0.02872 0.02872 0.02879 0.02882 0.02889 Eigenvalues --- 0.02994 0.03133 0.03193 0.04635 0.15455 Eigenvalues --- 0.15619 0.15803 0.15979 0.15986 0.15988 Eigenvalues --- 0.15995 0.15997 0.15998 0.16000 0.16003 Eigenvalues --- 0.16059 0.16114 0.16452 0.20804 0.21736 Eigenvalues --- 0.21991 0.21998 0.22033 0.22074 0.22856 Eigenvalues --- 0.23256 0.23859 0.24061 0.24794 0.25017 Eigenvalues --- 0.33053 0.33091 0.33144 0.33179 0.33201 Eigenvalues --- 0.33219 0.33228 0.33244 0.33259 0.33265 Eigenvalues --- 0.33336 0.33525 0.33887 0.34361 0.37556 Eigenvalues --- 0.45121 0.49613 0.50125 0.50233 0.50590 Eigenvalues --- 0.52037 0.53088 0.53572 0.54810 0.55168 Eigenvalues --- 0.55427 0.56224 0.56485 0.56783 0.56957 Eigenvalues --- 0.57142 0.58022 0.78639 1.00606 1.32399 Eigenvalue 1 is 1.03D-05 Eigenvector: D2 D1 D4 D3 D46 1 0.32703 0.32138 0.31566 0.31001 -0.30893 D45 D48 D20 D47 D19 1 -0.29799 -0.24123 -0.24062 -0.23029 -0.21712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-2.77278757D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.33851 0.66149 Iteration 1 RMS(Cart)= 0.42608426 RMS(Int)= 0.46019589 Iteration 2 RMS(Cart)= 0.34249509 RMS(Int)= 0.39339712 Iteration 3 RMS(Cart)= 0.25718008 RMS(Int)= 0.33486656 Iteration 4 RMS(Cart)= 0.16784752 RMS(Int)= 0.28119653 Iteration 5 RMS(Cart)= 0.13369124 RMS(Int)= 0.22999599 Iteration 6 RMS(Cart)= 0.13600876 RMS(Int)= 0.18176577 Iteration 7 RMS(Cart)= 0.07950176 RMS(Int)= 0.13671670 Iteration 8 RMS(Cart)= 0.08093963 RMS(Int)= 0.09208585 Iteration 9 RMS(Cart)= 0.08183336 RMS(Int)= 0.04850625 Iteration 10 RMS(Cart)= 0.08139789 RMS(Int)= 0.01574893 Iteration 11 RMS(Cart)= 0.03460788 RMS(Int)= 0.01301726 Iteration 12 RMS(Cart)= 0.00047907 RMS(Int)= 0.01301402 Iteration 13 RMS(Cart)= 0.00000243 RMS(Int)= 0.01301402 Iteration 14 RMS(Cart)= 0.00000002 RMS(Int)= 0.01301402 Iteration 1 RMS(Cart)= 0.41679157 RMS(Int)= 0.41082650 Iteration 2 RMS(Cart)= 0.32773077 RMS(Int)= 0.34550880 Iteration 3 RMS(Cart)= 0.23253622 RMS(Int)= 0.28855872 Iteration 4 RMS(Cart)= 0.14631250 RMS(Int)= 0.23587730 Iteration 5 RMS(Cart)= 0.13541712 RMS(Int)= 0.18590077 Iteration 6 RMS(Cart)= 0.09673452 RMS(Int)= 0.13969492 Iteration 7 RMS(Cart)= 0.07992214 RMS(Int)= 0.09489358 Iteration 8 RMS(Cart)= 0.08105853 RMS(Int)= 0.05058182 Iteration 9 RMS(Cart)= 0.07966190 RMS(Int)= 0.01395483 Iteration 10 RMS(Cart)= 0.03608825 RMS(Int)= 0.01036879 Iteration 11 RMS(Cart)= 0.00052589 RMS(Int)= 0.01036396 Iteration 12 RMS(Cart)= 0.00000182 RMS(Int)= 0.01036396 Iteration 13 RMS(Cart)= 0.00000001 RMS(Int)= 0.01036396 ITry= 2 IFail=0 DXMaxC= 4.33D+00 DCOld= 4.77D+00 DXMaxT= 8.11D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.40382565 RMS(Int)= 0.36148636 Iteration 2 RMS(Cart)= 0.30330699 RMS(Int)= 0.29784620 Iteration 3 RMS(Cart)= 0.20253413 RMS(Int)= 0.24246758 Iteration 4 RMS(Cart)= 0.13783196 RMS(Int)= 0.19081346 Iteration 5 RMS(Cart)= 0.12879024 RMS(Int)= 0.14278989 Iteration 6 RMS(Cart)= 0.07878550 RMS(Int)= 0.09777712 Iteration 7 RMS(Cart)= 0.08024556 RMS(Int)= 0.05302952 Iteration 8 RMS(Cart)= 0.08120166 RMS(Int)= 0.01263912 Iteration 9 RMS(Cart)= 0.03464855 RMS(Int)= 0.00802496 Iteration 10 RMS(Cart)= 0.00050623 RMS(Int)= 0.00801930 Iteration 11 RMS(Cart)= 0.00000103 RMS(Int)= 0.00801930 Iteration 12 RMS(Cart)= 0.00000001 RMS(Int)= 0.00801930 ITry= 3 IFail=0 DXMaxC= 3.87D+00 DCOld= 4.33D+00 DXMaxT= 8.11D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.37964620 RMS(Int)= 0.31190380 Iteration 2 RMS(Cart)= 0.27240762 RMS(Int)= 0.25020976 Iteration 3 RMS(Cart)= 0.17194149 RMS(Int)= 0.19633116 Iteration 4 RMS(Cart)= 0.13753900 RMS(Int)= 0.14618875 Iteration 5 RMS(Cart)= 0.08447723 RMS(Int)= 0.10038228 Iteration 6 RMS(Cart)= 0.07935022 RMS(Int)= 0.05546092 Iteration 7 RMS(Cart)= 0.08059164 RMS(Int)= 0.01243093 Iteration 8 RMS(Cart)= 0.02453430 RMS(Int)= 0.00598532 Iteration 9 RMS(Cart)= 0.00047277 RMS(Int)= 0.00597854 Iteration 10 RMS(Cart)= 0.00000038 RMS(Int)= 0.00597854 ITry= 4 IFail=0 DXMaxC= 3.39D+00 DCOld= 3.87D+00 DXMaxT= 8.11D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35200822 RMS(Int)= 0.26267794 Iteration 2 RMS(Cart)= 0.24037201 RMS(Int)= 0.20329268 Iteration 3 RMS(Cart)= 0.15207373 RMS(Int)= 0.15090226 Iteration 4 RMS(Cart)= 0.11352734 RMS(Int)= 0.10326087 Iteration 5 RMS(Cart)= 0.07858588 RMS(Int)= 0.05826502 Iteration 6 RMS(Cart)= 0.08001457 RMS(Int)= 0.01407886 Iteration 7 RMS(Cart)= 0.02347217 RMS(Int)= 0.00425670 Iteration 8 RMS(Cart)= 0.00061872 RMS(Int)= 0.00423974 Iteration 9 RMS(Cart)= 0.00000056 RMS(Int)= 0.00423974 ITry= 5 IFail=0 DXMaxC= 2.91D+00 DCOld= 3.39D+00 DXMaxT= 8.11D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80745 0.00067 0.00189 -0.00374 -0.00036 2.80709 R2 2.55242 -0.00158 -0.00117 0.03314 0.01872 2.57114 R3 2.05477 0.00054 0.00022 -0.02693 -0.01594 2.03884 R4 2.80870 -0.00347 -0.00972 0.19127 0.10504 2.91374 R5 2.34084 -0.00025 0.00037 -0.03176 -0.01869 2.32215 R6 2.56590 -0.00031 0.00066 -0.05966 -0.03514 2.53076 R7 2.06165 -0.00097 -0.00145 0.02302 0.01236 2.07402 R8 2.77378 -0.00207 -0.00100 0.08446 0.04967 2.82345 R9 2.06501 -0.00036 -0.00064 0.01599 0.00896 2.07396 R10 2.65980 0.00152 0.00431 -0.09608 -0.05354 2.60626 R11 2.66188 -0.00102 -0.00187 -0.00925 -0.01020 2.65168 R12 2.63055 0.00038 -0.00083 0.00891 0.00698 2.63753 R13 2.05933 -0.00051 -0.00086 0.01866 0.01034 2.06966 R14 2.63755 0.00104 0.00187 -0.02718 -0.01165 2.62591 R15 2.05704 -0.00070 -0.00131 0.02756 0.01523 2.07227 R16 2.63920 0.00047 -0.00113 -0.00243 -0.00239 2.63681 R17 2.05697 -0.00067 -0.00117 0.02355 0.01296 2.06993 R18 2.63456 0.00037 0.00128 -0.01266 -0.00876 2.62580 R19 2.05699 -0.00063 -0.00112 0.02537 0.01410 2.07109 R20 2.04188 0.00181 0.00161 -0.02095 -0.01096 2.03092 R21 2.76601 -0.00043 -0.00175 0.04988 0.02818 2.79419 R22 2.06218 -0.00006 -0.00004 0.00066 0.00035 2.06254 R23 2.65694 -0.00036 -0.00079 0.00636 0.00227 2.65921 R24 2.65763 -0.00082 0.00023 0.01011 0.00619 2.66382 R25 2.63225 0.00079 0.00138 -0.02552 -0.01460 2.61765 R26 2.05849 -0.00046 -0.00083 0.01689 0.00931 2.06780 R27 2.63919 0.00056 -0.00077 -0.01152 -0.00759 2.63160 R28 2.05684 -0.00070 -0.00136 0.02826 0.01560 2.07244 R29 2.63995 0.00055 0.00168 -0.02690 -0.01369 2.62626 R30 2.05635 -0.00061 -0.00107 0.02337 0.01295 2.06931 R31 2.63188 0.00096 -0.00046 -0.01442 -0.00844 2.62344 R32 2.05713 -0.00074 -0.00134 0.02895 0.01603 2.07316 R33 2.05565 0.00016 -0.00045 -0.00747 -0.00493 2.05071 A1 2.10420 -0.00008 -0.00394 0.02537 0.01100 2.11519 A2 2.07142 0.00014 -0.00796 0.01539 0.00098 2.07240 A3 2.10757 -0.00006 0.01190 -0.04061 -0.01275 2.09482 A4 1.98202 0.00337 0.00907 -0.09152 -0.04584 1.93617 A5 2.11257 -0.00016 -0.00081 0.04760 0.02775 2.14032 A6 2.18859 -0.00322 -0.00833 0.04375 0.01792 2.20651 A7 2.29060 -0.00428 -0.00870 -0.06288 -0.05888 2.23172 A8 1.97421 0.00273 0.00940 -0.08727 -0.05509 1.91912 A9 2.01008 0.00163 0.00274 0.08358 0.03775 2.04784 A10 2.33556 -0.00336 0.00100 -0.25129 -0.15927 2.17629 A11 1.98111 0.00220 0.00167 0.11220 0.05948 2.04059 A12 1.96589 0.00115 -0.00426 0.15428 0.07854 2.04442 A13 2.03191 0.00054 -0.00822 0.16766 0.09044 2.12235 A14 2.18019 -0.00067 0.01064 -0.24242 -0.13540 2.04479 A15 2.07062 0.00013 -0.00232 0.07032 0.03882 2.10944 A16 2.11227 -0.00009 0.00154 -0.05106 -0.02962 2.08265 A17 2.08161 0.00009 0.00004 0.00651 -0.00598 2.07564 A18 2.08846 0.00001 -0.00103 0.02890 0.00639 2.09485 A19 2.09321 -0.00029 -0.00021 0.00465 -0.00142 2.09179 A20 2.09174 0.00006 0.00017 -0.00492 -0.02079 2.07095 A21 2.09712 0.00025 0.00078 -0.02456 -0.03091 2.06622 A22 2.08640 -0.00005 -0.00113 0.02796 0.01000 2.09641 A23 2.09744 0.00006 0.00066 -0.02133 -0.02723 2.07022 A24 2.09890 0.00001 0.00065 -0.02176 -0.02793 2.07097 A25 2.11012 0.00011 0.00128 -0.03826 -0.02043 2.08969 A26 2.08957 0.00028 0.00139 -0.01781 -0.01037 2.07920 A27 2.08337 -0.00039 -0.00260 0.05459 0.02887 2.11224 A28 2.09289 0.00020 0.00117 -0.02378 -0.01597 2.07692 A29 2.08782 -0.00075 -0.00430 0.07983 0.04386 2.13168 A30 2.10247 0.00054 0.00313 -0.05623 -0.03060 2.07187 A31 2.18678 -0.00106 0.01956 -0.01754 0.00013 2.18691 A32 2.04070 0.00045 -0.00839 0.00692 -0.01324 2.02746 A33 2.05540 0.00061 -0.01105 0.01996 -0.00816 2.04724 A34 2.08003 0.00081 -0.00656 -0.01003 -0.01199 2.06804 A35 2.13150 -0.00141 0.00847 0.02386 0.02336 2.15486 A36 2.07165 0.00060 -0.00191 -0.01408 -0.01207 2.05958 A37 2.10625 -0.00017 0.00224 0.00589 0.00290 2.10915 A38 2.08037 0.00020 -0.00039 -0.01366 -0.00832 2.07205 A39 2.09649 -0.00003 -0.00182 0.00905 0.00387 2.10036 A40 2.09620 -0.00007 -0.00074 0.00373 0.00019 2.09639 A41 2.09254 -0.00012 -0.00062 0.01708 0.01016 2.10270 A42 2.09444 0.00020 0.00137 -0.02064 -0.01049 2.08395 A43 2.08959 -0.00013 -0.00096 0.00385 0.00093 2.09051 A44 2.09701 0.00006 0.00088 -0.00433 -0.00248 2.09453 A45 2.09649 0.00008 0.00012 0.00187 0.00045 2.09694 A46 2.09985 -0.00016 0.00073 0.00165 0.00159 2.10144 A47 2.09279 0.00023 0.00018 -0.01347 -0.00923 2.08356 A48 2.09045 -0.00007 -0.00088 0.01353 0.00586 2.09631 A49 2.10248 -0.00005 0.00078 0.00529 -0.00086 2.10161 A50 2.08718 -0.00031 0.00446 0.01198 0.00676 2.09395 A51 2.09296 0.00037 -0.00500 -0.00827 -0.01464 2.07833 D1 -3.05011 -0.00028 -0.06721 -1.97408 -1.25171 1.98137 D2 0.08769 -0.00034 -0.05468 -2.02049 -1.26712 -1.17944 D3 0.08917 -0.00028 -0.06463 -1.90428 -1.20706 -1.11789 D4 -3.05623 -0.00035 -0.05211 -1.95069 -1.22247 2.00449 D5 3.12424 -0.00001 0.00496 0.14008 0.08950 -3.06945 D6 -0.04456 0.00009 0.01172 0.55719 0.34534 0.30078 D7 -0.01499 0.00000 0.00231 0.06875 0.04426 0.02927 D8 3.09940 0.00010 0.00907 0.48585 0.30010 -2.88369 D9 2.59537 0.00057 -0.02583 -0.19471 -0.13780 2.45758 D10 -0.39886 -0.00034 -0.06392 0.38651 0.16321 -0.23566 D11 -0.54222 0.00063 -0.03891 -0.14592 -0.12169 -0.66391 D12 2.74672 -0.00028 -0.07700 0.43530 0.17932 2.92604 D13 0.07553 -0.00079 -0.06125 0.86842 0.46094 0.53647 D14 -3.02426 -0.00057 -0.02804 0.35622 0.18881 -2.83545 D15 3.06736 0.00019 -0.02228 0.26602 0.13422 -3.08161 D16 -0.03243 0.00041 0.01094 -0.24618 -0.13791 -0.17034 D17 -2.74682 -0.00007 0.04596 0.85494 0.55958 -2.18724 D18 0.42813 -0.00004 0.04218 1.01196 0.64856 1.07668 D19 0.35324 -0.00028 0.01319 1.36317 0.83190 1.18514 D20 -2.75500 -0.00025 0.00941 1.52019 0.92087 -1.83413 D21 3.13008 0.00007 0.00553 -0.02928 -0.00518 3.12490 D22 0.03280 -0.00022 -0.02020 0.38041 0.21124 0.24404 D23 -0.04267 0.00003 0.00929 -0.18244 -0.10084 -0.14351 D24 -3.13996 -0.00027 -0.01644 0.22725 0.11558 -3.02437 D25 -3.13518 -0.00016 -0.00871 0.04188 0.02218 -3.11300 D26 0.00472 -0.00029 -0.01037 -0.08213 -0.05624 -0.05152 D27 0.04044 -0.00014 -0.01249 0.20058 0.10952 0.14997 D28 -3.10284 -0.00027 -0.01415 0.07657 0.03110 -3.07174 D29 0.03036 0.00001 -0.00978 0.20678 0.11227 0.14263 D30 3.12138 0.00045 0.02553 -0.35811 -0.19037 2.93100 D31 3.12747 0.00031 0.01605 -0.20507 -0.10690 3.02057 D32 -0.06470 0.00075 0.05137 -0.76996 -0.40954 -0.47424 D33 -0.01532 0.00003 0.01331 -0.24734 -0.13476 -0.15008 D34 -3.12496 -0.00044 -0.02044 0.29667 0.15723 -2.96772 D35 -3.10617 -0.00040 -0.02211 0.31874 0.16677 -2.93940 D36 0.06737 -0.00088 -0.05586 0.86275 0.45877 0.52614 D37 0.01370 -0.00015 -0.01679 0.26918 0.14318 0.15688 D38 3.13826 -0.00021 -0.00968 0.16806 0.09209 -3.05284 D39 3.12332 0.00033 0.01699 -0.27528 -0.14893 2.97439 D40 -0.03531 0.00027 0.02409 -0.37640 -0.20002 -0.23533 D41 -0.02665 0.00019 0.01644 -0.24570 -0.12789 -0.15454 D42 3.11665 0.00033 0.01814 -0.12077 -0.05225 3.06439 D43 3.13192 0.00025 0.00934 -0.14424 -0.07542 3.05650 D44 -0.00797 0.00038 0.01104 -0.01931 0.00021 -0.00775 D45 2.55806 0.00096 0.22317 1.87981 1.35067 -2.37446 D46 -0.57917 0.00095 0.21906 1.94757 1.38747 0.80830 D47 -0.55613 0.00087 0.21633 1.45971 1.09229 0.53617 D48 2.58983 0.00085 0.21223 1.52747 1.12910 -2.56426 D49 -3.10791 -0.00009 -0.01159 -0.18402 -0.12216 3.05311 D50 0.02102 -0.00007 -0.00809 -0.06684 -0.04856 -0.02753 D51 0.02947 -0.00008 -0.00764 -0.24934 -0.15685 -0.12738 D52 -3.12478 -0.00006 -0.00414 -0.13217 -0.08324 3.07516 D53 3.11233 0.00009 0.00955 0.18139 0.11781 -3.05305 D54 -0.06531 0.00022 0.01890 0.47012 0.30130 0.23600 D55 -0.02492 0.00007 0.00546 0.24883 0.15445 0.12953 D56 3.08063 0.00021 0.01481 0.53755 0.33794 -2.86461 D57 -0.01446 0.00004 0.00443 0.09734 0.06307 0.04861 D58 3.13232 0.00000 0.00290 0.06024 0.03926 -3.11160 D59 3.13991 0.00001 0.00090 -0.02075 -0.01164 3.12827 D60 0.00350 -0.00002 -0.00064 -0.05786 -0.03545 -0.03195 D61 -0.00555 0.00003 0.00105 0.05882 0.03662 0.03106 D62 -3.13198 -0.00005 -0.00333 -0.04701 -0.03114 3.12006 D63 3.13084 0.00006 0.00258 0.09607 0.06024 -3.09211 D64 0.00442 -0.00002 -0.00180 -0.00975 -0.00752 -0.00310 D65 0.01005 -0.00003 -0.00323 -0.05890 -0.03848 -0.02843 D66 -3.11625 -0.00009 -0.00689 -0.18847 -0.11958 3.04735 D67 3.13648 0.00004 0.00116 0.04684 0.02935 -3.11736 D68 0.01017 -0.00002 -0.00250 -0.08273 -0.05175 -0.04158 D69 0.00543 -0.00002 -0.00007 -0.09711 -0.05902 -0.05359 D70 -3.10000 -0.00014 -0.00957 -0.38721 -0.24132 2.94186 D71 3.13175 0.00004 0.00359 0.03206 0.02255 -3.12888 D72 0.02632 -0.00009 -0.00590 -0.25804 -0.15975 -0.13343 Item Value Threshold Converged? Maximum Force 0.004282 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 2.914250 0.001800 NO RMS Displacement 0.776168 0.001200 NO Predicted change in Energy=-3.012168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481034 0.206119 0.210047 2 6 0 -0.430307 -0.247948 1.623486 3 6 0 0.978774 -0.756526 1.988522 4 6 0 1.646275 -0.576257 3.135458 5 6 0 1.006985 -0.438728 4.478868 6 6 0 1.261389 0.645259 5.292727 7 6 0 0.622632 0.735695 6.530406 8 6 0 -0.123592 -0.336746 7.003618 9 6 0 -0.384621 -1.428151 6.174357 10 6 0 0.255045 -1.527952 4.944881 11 1 0 0.097539 -2.409754 4.351054 12 1 0 -1.044081 -2.226054 6.534387 13 1 0 -0.748656 -0.189944 7.891061 14 1 0 0.974985 1.483800 7.250621 15 1 0 1.754555 1.524645 4.864975 16 1 0 2.729900 -0.748598 3.112026 17 1 0 1.572855 -0.900531 1.076993 18 8 0 -1.401412 -0.187753 2.374056 19 6 0 -1.229491 -0.453079 -0.715412 20 6 0 -1.278702 -0.134783 -2.158531 21 6 0 -2.531570 -0.113668 -2.798899 22 6 0 -2.646311 0.279576 -4.122143 23 6 0 -1.508146 0.605467 -4.855394 24 6 0 -0.253833 0.499253 -4.266457 25 6 0 -0.130970 0.102733 -2.941710 26 1 0 0.850649 -0.154205 -2.556942 27 1 0 0.642728 0.671193 -4.874880 28 1 0 -1.599002 0.896623 -5.907089 29 1 0 -3.629153 0.320651 -4.606965 30 1 0 -3.424402 -0.358576 -2.215621 31 1 0 -1.995440 -1.125327 -0.324692 32 1 0 0.120804 1.051503 -0.085175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485449 0.000000 3 C 2.494133 1.541886 0.000000 4 C 3.700755 2.589602 1.339223 0.000000 5 C 4.566494 3.202408 2.510701 1.494107 0.000000 6 C 5.390967 4.137993 3.600368 2.508795 1.379172 7 C 6.437816 5.114108 4.793984 3.780839 2.394954 8 C 6.824594 5.389600 5.151953 4.260570 2.768207 9 C 6.184912 4.701638 4.453217 3.753022 2.406286 10 C 5.095829 3.624884 3.139895 2.472904 1.403207 11 H 4.932087 3.520179 3.015178 2.690347 2.174483 12 H 6.799247 5.329782 5.188097 4.638164 3.409775 13 H 7.695873 6.275923 6.176164 5.338604 3.845417 14 H 7.302201 6.052970 5.719157 4.650702 3.373389 15 H 5.329608 4.292197 3.752274 2.723370 2.136064 16 H 4.432050 3.528925 2.080569 1.097495 2.220972 17 H 2.488922 2.176506 1.097522 2.085143 3.479400 18 O 2.384358 1.228830 2.477382 3.165290 3.208364 19 C 1.360590 2.480165 3.504251 4.807744 5.655314 20 C 2.522429 3.877658 4.762437 6.064380 7.026508 21 C 3.655231 4.898042 5.971195 7.272205 8.098946 22 C 4.843727 6.180712 7.180179 8.475347 9.372296 23 C 5.183929 6.623136 7.408034 8.671825 9.723408 24 C 4.491841 5.939771 6.497773 7.717220 8.885392 25 C 3.172822 4.588419 5.126113 6.368013 7.526825 26 H 3.091835 4.373284 4.586987 5.763208 7.043296 27 H 5.228347 6.650186 7.018375 8.168767 9.426410 28 H 6.256676 7.706195 8.468677 9.719509 10.790850 29 H 5.755639 7.026695 8.117497 9.411679 10.228529 30 H 3.855666 4.869865 6.100913 7.375174 8.028687 31 H 2.086173 2.648553 3.785884 5.053335 5.706151 32 H 1.078907 2.216262 2.881891 3.917798 4.882273 6 7 8 9 10 6 C 0.000000 7 C 1.395722 0.000000 8 C 2.410322 1.389571 0.000000 9 C 2.790278 2.413206 1.395341 0.000000 10 C 2.420036 2.788030 2.408472 1.389512 0.000000 11 H 3.402118 3.862532 3.373776 2.126137 1.074716 12 H 3.886046 3.398516 2.153362 1.095973 2.168318 13 H 3.389570 2.142106 1.095359 2.147732 3.387869 14 H 2.149075 1.096596 2.140623 3.389149 3.860751 15 H 1.095218 2.162719 3.400883 3.874217 3.401949 16 H 2.975706 4.281242 4.843194 4.420397 3.176737 17 H 4.500988 5.772337 6.190369 5.485729 4.134107 18 O 4.037705 4.714314 4.804984 4.124893 3.339031 19 C 6.596103 7.572676 7.798716 7.009529 5.949632 20 C 7.910864 8.937026 9.236885 8.479929 7.399443 21 C 8.968663 9.884652 10.096408 9.319687 8.350542 22 C 10.200177 11.152167 11.424821 10.679395 9.689992 23 C 10.519328 11.584197 11.976682 11.271793 10.183600 24 C 9.679629 10.834960 11.301790 10.618032 9.445489 25 C 8.368927 9.523105 9.955036 9.247195 8.062658 26 H 7.900960 9.133664 9.611804 8.909794 7.649790 27 H 10.186444 11.405486 11.945790 11.293730 10.070464 28 H 11.562045 12.635380 13.053137 12.362873 11.273034 29 H 11.046569 11.928579 12.146061 11.393955 10.475786 30 H 8.907279 9.698913 9.792354 8.987547 8.135021 31 H 6.730327 7.570342 7.604591 6.702543 5.744144 32 H 5.512513 6.642099 7.227583 6.751732 5.654474 11 12 13 14 15 11 H 0.000000 12 H 2.470625 0.000000 13 H 4.263245 2.464465 0.000000 14 H 4.933272 4.283998 2.486467 0.000000 15 H 4.299920 4.968605 4.285216 2.510120 0.000000 16 H 3.350217 5.304561 5.937308 5.019093 3.031792 17 H 3.895354 6.195846 7.233662 6.645010 4.501477 18 O 3.330565 4.646581 5.555488 5.676463 4.370024 19 C 5.590945 7.465749 8.623910 8.489340 6.629980 20 C 7.031659 8.944008 10.063711 9.809742 7.828408 21 C 7.956510 9.684266 10.837889 10.762930 8.932519 22 C 9.303562 11.063768 12.171221 11.995986 10.083952 23 C 9.819799 11.745636 12.793811 12.389229 10.294448 24 C 9.102048 11.167364 12.187087 11.624216 9.405748 25 C 7.716813 9.800685 10.854313 10.344761 8.156062 26 H 7.305826 9.514979 10.569760 9.944185 7.662926 27 H 9.742039 11.891624 12.870383 12.157240 9.840188 28 H 10.910539 12.839368 13.866963 13.419966 11.299474 29 H 10.079159 11.717424 12.835834 12.773150 10.961367 30 H 7.728688 9.258296 10.456246 10.599938 8.972344 31 H 5.281374 7.011679 8.362297 8.544959 6.929462 32 H 5.626808 7.477830 8.118959 7.398000 5.234213 16 17 18 19 20 16 H 0.000000 17 H 2.345889 0.000000 18 O 4.234015 3.322150 0.000000 19 C 5.514834 3.356497 3.105602 0.000000 20 C 6.650145 4.380224 4.534556 1.478623 0.000000 21 C 7.938843 5.699824 5.295489 2.480227 1.407194 22 C 9.071603 6.798899 6.630895 3.761646 2.428543 23 C 9.125475 6.852285 7.273618 4.282244 2.806008 24 C 8.056166 5.817959 6.773871 3.803783 2.428109 25 C 6.749597 4.478787 5.473186 2.544028 1.409635 26 H 6.001840 3.779427 5.421037 2.794198 2.166389 27 H 8.376321 6.225772 7.580459 4.697911 3.423455 28 H 10.138569 7.878314 8.354177 5.376964 3.901036 29 H 10.058016 7.801253 7.345472 4.636941 3.424452 30 H 8.149318 6.008960 5.018646 2.660299 2.158094 31 H 5.855066 3.840310 2.918073 1.091447 2.204054 32 H 4.502204 2.696205 3.146540 2.117608 2.768519 21 22 23 24 25 21 C 0.000000 22 C 1.385201 0.000000 23 C 2.407015 1.392580 0.000000 24 C 2.778036 2.406872 1.389758 0.000000 25 C 2.414561 2.784176 2.410714 1.388265 0.000000 26 H 3.391104 3.855742 3.379925 2.137599 1.085191 27 H 3.873225 3.396726 2.151966 1.097070 2.158449 28 H 3.398708 2.159545 1.095030 2.158484 3.402771 29 H 2.159265 1.096686 2.154416 3.397150 3.880444 30 H 1.094231 2.155804 3.401443 3.872248 3.403925 31 H 2.726277 4.100978 4.874460 4.605428 3.439936 32 H 3.969510 4.954786 5.060377 4.234201 3.020487 26 27 28 29 30 26 H 0.000000 27 H 2.469280 0.000000 28 H 4.281181 2.478230 0.000000 29 H 4.949415 4.294604 2.478625 0.000000 30 H 4.293522 4.967255 4.305177 2.494353 0.000000 31 H 3.745162 5.558023 5.950512 4.806010 2.491075 32 H 2.845354 4.833044 6.072594 5.919706 4.369853 31 32 31 H 0.000000 32 H 3.045397 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028483 0.153766 -0.287642 2 6 0 -0.393209 -0.144521 0.022804 3 6 0 -1.062281 1.045954 0.738712 4 6 0 -2.304736 1.515477 0.567331 5 6 0 -3.483071 0.681978 0.181115 6 6 0 -4.259692 0.992542 -0.915483 7 6 0 -5.337755 0.169535 -1.244843 8 6 0 -5.721711 -0.847057 -0.378803 9 6 0 -4.929191 -1.162660 0.725409 10 6 0 -3.859934 -0.342120 1.063265 11 1 0 -3.304702 -0.559562 1.957386 12 1 0 -5.201972 -2.020896 1.350052 13 1 0 -6.456315 -1.581929 -0.725404 14 1 0 -6.063829 0.525261 -1.985652 15 1 0 -3.882467 1.719008 -1.643117 16 1 0 -2.507710 2.529571 0.934633 17 1 0 -0.297800 1.755921 1.079399 18 8 0 -0.930929 -1.204861 -0.287933 19 6 0 2.039534 -0.528573 0.315180 20 6 0 3.481211 -0.250198 0.140825 21 6 0 4.357219 -1.336177 -0.042083 22 6 0 5.699470 -1.127987 -0.313750 23 6 0 6.211995 0.166278 -0.352177 24 6 0 5.380524 1.246235 -0.080559 25 6 0 4.034983 1.044949 0.195631 26 1 0 3.447546 1.869706 0.585928 27 1 0 5.808941 2.254655 -0.024785 28 1 0 7.277352 0.327852 -0.547109 29 1 0 6.371109 -1.978269 -0.482985 30 1 0 3.947958 -2.350816 -0.023259 31 1 0 1.765936 -1.470193 0.794504 32 1 0 1.252357 0.954053 -0.975726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6413617 0.1303180 0.1258715 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1073.5614592260 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.98D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998458 0.054485 0.003390 0.010091 Ang= 6.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.703944836 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1446605910 words. Actual scratch disk usage= 1433109078 words. GetIJB would need an additional 58478320 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1172344533D+00 E2= -0.3120897956D+00 alpha-beta T2 = 0.6169833537D+00 E2= -0.1702952403D+01 beta-beta T2 = 0.1172344533D+00 E2= -0.3120897956D+00 ANorm= 0.1360680808D+01 E2 = -0.2327131994D+01 EUMP2 = -0.72903107682988D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.31D-03 Max=5.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.04D-03 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=4.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.17D-05 Max=8.88D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.37D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.86D-06 Max=2.72D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-06 Max=1.03D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.62D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.87D-07 Max=3.39D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.80D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.77D-08 Max=5.12D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.36D-09 Max=2.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.72D-09 Max=8.08D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.93D-10 Max=2.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.07D-10 Max=7.10D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.30D-10 Max=4.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.27D-11 Max=1.39D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.66D-11 Max=3.75D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009138661 -0.010847798 -0.019563600 2 6 0.014269646 -0.010024958 0.014757605 3 6 -0.015158373 0.023960023 -0.030927734 4 6 -0.000740972 -0.012375578 0.020291819 5 6 0.008234438 -0.017870993 -0.025911168 6 6 -0.009816856 0.021313281 0.000341884 7 6 0.028488074 -0.002297935 0.015209557 8 6 -0.026820606 0.007338035 -0.000909319 9 6 -0.000278712 -0.006085724 0.008641577 10 6 -0.006665911 0.008342663 0.007608469 11 1 0.000624721 -0.004149853 -0.009534698 12 1 0.004347884 0.002794851 -0.003431779 13 1 0.010541792 -0.005093850 0.002535894 14 1 -0.011886254 0.005153371 -0.007309934 15 1 0.005138302 -0.005775947 0.005556089 16 1 -0.003283329 0.003042229 0.001528036 17 1 -0.000525401 -0.003827246 0.005431277 18 8 0.002723670 -0.004308907 0.002885041 19 6 -0.003127924 0.015078449 0.007670313 20 6 -0.000360371 -0.004315037 0.001364817 21 6 -0.002787732 0.001727900 0.012020742 22 6 -0.009383596 0.001171924 -0.008822132 23 6 -0.002350547 0.002472454 -0.010533484 24 6 0.008739166 -0.000458893 -0.008775918 25 6 -0.001698045 -0.005474796 0.008124463 26 1 0.002181150 0.006362005 0.005714598 27 1 -0.004479054 -0.000754708 0.004654035 28 1 0.000433946 -0.000492857 0.005250208 29 1 0.004948585 -0.000806575 0.003865980 30 1 0.002466950 0.001434730 -0.002455058 31 1 0.004369260 -0.007470025 -0.002344912 32 1 0.010994763 0.002239764 -0.002932668 ------------------------------------------------------------------- Cartesian Forces: Max 0.030927734 RMS 0.009832937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023615695 RMS 0.005117971 Search for a local minimum. Step number 34 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 34 27 DE= 3.43D-02 DEPred=-3.01D-03 R=-1.14D+01 Trust test=-1.14D+01 RLast= 3.46D+00 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00150 0.00221 0.00450 0.01373 Eigenvalues --- 0.01550 0.02593 0.02677 0.02738 0.02756 Eigenvalues --- 0.02776 0.02803 0.02820 0.02828 0.02834 Eigenvalues --- 0.02864 0.02866 0.02868 0.02876 0.02879 Eigenvalues --- 0.02884 0.02896 0.02907 0.02986 0.03049 Eigenvalues --- 0.03071 0.03246 0.03335 0.04656 0.14913 Eigenvalues --- 0.15022 0.15416 0.15554 0.15590 0.15705 Eigenvalues --- 0.15883 0.15928 0.15952 0.15972 0.15980 Eigenvalues --- 0.15992 0.16002 0.16327 0.20663 0.21713 Eigenvalues --- 0.21826 0.21985 0.21996 0.22057 0.22809 Eigenvalues --- 0.23185 0.23747 0.24026 0.24601 0.25046 Eigenvalues --- 0.32940 0.33061 0.33115 0.33168 0.33181 Eigenvalues --- 0.33215 0.33224 0.33242 0.33258 0.33264 Eigenvalues --- 0.33324 0.33533 0.33850 0.34304 0.37485 Eigenvalues --- 0.43043 0.49408 0.50088 0.50398 0.50489 Eigenvalues --- 0.51554 0.53218 0.53590 0.54697 0.55174 Eigenvalues --- 0.55392 0.56191 0.56525 0.56779 0.56945 Eigenvalues --- 0.57124 0.58242 0.69267 1.00523 1.36365 RFO step: Lambda=-1.93331981D-04 EMin= 5.33900119D-05 Quartic linear search produced a step of -0.98972. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.33034075 RMS(Int)= 0.22561103 Iteration 2 RMS(Cart)= 0.21660678 RMS(Int)= 0.16616326 Iteration 3 RMS(Cart)= 0.14099545 RMS(Int)= 0.11442420 Iteration 4 RMS(Cart)= 0.09416013 RMS(Int)= 0.06932600 Iteration 5 RMS(Cart)= 0.07689029 RMS(Int)= 0.03133788 Iteration 6 RMS(Cart)= 0.12816688 RMS(Int)= 0.00404176 Iteration 7 RMS(Cart)= 0.00742399 RMS(Int)= 0.00060568 Iteration 8 RMS(Cart)= 0.00002373 RMS(Int)= 0.00060561 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80709 0.00637 -0.00003 0.00212 0.00209 2.80918 R2 2.57114 -0.01423 -0.01976 0.00065 -0.01911 2.55203 R3 2.03884 0.00869 0.01654 -0.00092 0.01562 2.05446 R4 2.91374 -0.02362 -0.11703 0.00641 -0.11061 2.80313 R5 2.32215 -0.00060 0.01995 -0.00163 0.01833 2.34048 R6 2.53076 0.01070 0.03528 -0.00055 0.03473 2.56549 R7 2.07402 -0.00429 -0.01477 0.00132 -0.01345 2.06056 R8 2.82345 -0.00696 -0.05138 0.00224 -0.04915 2.77431 R9 2.07396 -0.00375 -0.01009 0.00086 -0.00923 2.06473 R10 2.60626 0.01978 0.05809 -0.00265 0.05550 2.66176 R11 2.65168 -0.00003 0.00698 0.00091 0.00842 2.66010 R12 2.63753 0.00473 -0.00680 -0.00020 -0.00746 2.63007 R13 2.06966 -0.00449 -0.01169 0.00091 -0.01077 2.05889 R14 2.62591 0.00899 0.01442 -0.00152 0.01237 2.63828 R15 2.07227 -0.00510 -0.01722 0.00128 -0.01595 2.05632 R16 2.63681 0.00472 0.00203 -0.00033 0.00164 2.63845 R17 2.06993 -0.00464 -0.01483 0.00123 -0.01360 2.05633 R18 2.62580 0.00645 0.01034 -0.00138 0.00942 2.63522 R19 2.07109 -0.00578 -0.01590 0.00118 -0.01472 2.05637 R20 2.03092 0.00858 0.01400 -0.00188 0.01212 2.04304 R21 2.79419 -0.00990 -0.03284 0.00341 -0.02943 2.76477 R22 2.06254 0.00070 -0.00024 -0.00006 -0.00030 2.06223 R23 2.65921 -0.00047 -0.00206 -0.00060 -0.00273 2.65649 R24 2.66382 -0.00501 -0.00450 -0.00117 -0.00566 2.65816 R25 2.61765 0.00748 0.01665 -0.00120 0.01538 2.63303 R26 2.06780 -0.00364 -0.01055 0.00079 -0.00976 2.05804 R27 2.63160 0.00505 0.00667 -0.00011 0.00656 2.63816 R28 2.07244 -0.00617 -0.01766 0.00131 -0.01634 2.05609 R29 2.62626 0.00693 0.01690 -0.00197 0.01499 2.64125 R30 2.06931 -0.00521 -0.01464 0.00112 -0.01352 2.05579 R31 2.62344 0.00674 0.00759 -0.00002 0.00763 2.63107 R32 2.07316 -0.00636 -0.01812 0.00139 -0.01673 2.05643 R33 2.05071 0.00249 0.00436 0.00005 0.00440 2.05511 A1 2.11519 -0.00167 -0.01814 0.00298 -0.01510 2.10009 A2 2.07240 -0.00021 -0.01211 0.00392 -0.00814 2.06426 A3 2.09482 0.00188 0.03100 -0.00704 0.02402 2.11883 A4 1.93617 0.00833 0.06081 -0.00795 0.05286 1.98903 A5 2.14032 0.00202 -0.02698 0.00033 -0.02665 2.11367 A6 2.20651 -0.01034 -0.03366 0.00764 -0.02603 2.18048 A7 2.23172 -0.01447 0.03736 0.00862 0.04724 2.27897 A8 1.91912 0.01197 0.07333 -0.00959 0.06497 1.98409 A9 2.04784 0.00416 -0.03115 -0.00347 -0.03330 2.01454 A10 2.17629 -0.00200 0.14750 0.00579 0.15501 2.33130 A11 2.04059 0.00245 -0.05076 -0.00616 -0.05520 1.98540 A12 2.04442 0.00035 -0.07735 -0.00342 -0.07906 1.96537 A13 2.12235 -0.00068 -0.09345 0.00084 -0.09268 2.02967 A14 2.04479 0.00676 0.13952 -0.00105 0.13842 2.18321 A15 2.10944 -0.00593 -0.04035 0.00048 -0.03990 2.06954 A16 2.08265 0.00324 0.03042 -0.00034 0.03011 2.11276 A17 2.07564 -0.00036 0.00577 -0.00120 0.00611 2.08174 A18 2.09485 -0.00179 -0.00657 -0.00162 -0.00664 2.08820 A19 2.09179 -0.00141 0.00081 -0.00009 0.00120 2.09299 A20 2.07095 0.00127 0.02074 -0.00259 0.02105 2.09200 A21 2.06622 0.00224 0.03207 -0.00349 0.03147 2.09769 A22 2.09641 -0.00135 -0.01070 -0.00049 -0.01013 2.08628 A23 2.07022 0.00187 0.02759 -0.00283 0.02764 2.09786 A24 2.07097 0.00134 0.02819 -0.00310 0.02797 2.09893 A25 2.08969 0.00297 0.02089 -0.00040 0.02038 2.11007 A26 2.07920 0.00081 0.01291 -0.00179 0.01132 2.09052 A27 2.11224 -0.00375 -0.03182 0.00183 -0.02978 2.08246 A28 2.07692 0.00324 0.01759 -0.00111 0.01703 2.09395 A29 2.13168 -0.00731 -0.04797 0.00260 -0.04543 2.08625 A30 2.07187 0.00415 0.03306 -0.00194 0.03106 2.10293 A31 2.18691 -0.00734 0.03499 -0.01441 0.02052 2.20743 A32 2.02746 0.00673 -0.00317 0.00751 0.00428 2.03174 A33 2.04724 0.00145 -0.01051 0.00729 -0.00328 2.04395 A34 2.06804 0.00486 -0.00033 0.00488 0.00463 2.07267 A35 2.15486 -0.00965 -0.00661 -0.00696 -0.01349 2.14137 A36 2.05958 0.00483 0.00763 0.00202 0.00956 2.06914 A37 2.10915 -0.00113 0.00171 -0.00174 -0.00025 2.10890 A38 2.07205 0.00140 0.00651 0.00086 0.00741 2.07946 A39 2.10036 -0.00021 -0.00662 0.00103 -0.00556 2.09481 A40 2.09639 -0.00098 -0.00152 0.00071 -0.00093 2.09546 A41 2.10270 -0.00096 -0.01128 0.00077 -0.01046 2.09224 A42 2.08395 0.00194 0.01294 -0.00147 0.01153 2.09548 A43 2.09051 -0.00126 -0.00281 0.00092 -0.00194 2.08858 A44 2.09453 0.00075 0.00397 -0.00048 0.00341 2.09794 A45 2.09694 0.00058 0.00002 -0.00024 -0.00030 2.09664 A46 2.10144 -0.00035 0.00019 -0.00087 -0.00066 2.10077 A47 2.08356 0.00160 0.00966 -0.00046 0.00909 2.09266 A48 2.09631 -0.00116 -0.00800 0.00154 -0.00658 2.08973 A49 2.10161 -0.00082 0.00236 -0.00020 0.00180 2.10341 A50 2.09395 -0.00177 0.00144 -0.00272 -0.00166 2.09229 A51 2.07833 0.00292 0.00534 0.00406 0.00900 2.08733 D1 1.98137 0.00257 1.19180 0.00200 1.19392 -3.10790 D2 -1.17944 0.00265 1.20831 0.00336 1.21175 0.03231 D3 -1.11789 0.00237 1.14362 0.00585 1.14940 0.03151 D4 2.00449 0.00245 1.16013 0.00722 1.16723 -3.11147 D5 -3.06945 -0.00213 -0.08204 -0.00105 -0.08300 3.13074 D6 0.30078 -0.00688 -0.31938 -0.00431 -0.32359 -0.02281 D7 0.02927 -0.00197 -0.03309 -0.00468 -0.03787 -0.00860 D8 -2.88369 -0.00673 -0.27043 -0.00795 -0.27846 3.12103 D9 2.45758 0.00362 0.15974 0.02311 0.18247 2.64004 D10 -0.23566 -0.00285 -0.18183 0.03598 -0.14542 -0.38108 D11 -0.66391 0.00336 0.14244 0.02179 0.16381 -0.50010 D12 2.92604 -0.00311 -0.19913 0.03466 -0.16408 2.76196 D13 0.53647 -0.01056 -0.50957 0.01968 -0.49009 0.04638 D14 -2.83545 -0.00636 -0.20279 -0.00053 -0.20381 -3.03926 D15 -3.08161 -0.00249 -0.14127 0.00500 -0.13577 3.06580 D16 -0.17034 0.00172 0.16552 -0.01520 0.15051 -0.01984 D17 -2.18724 0.00066 -0.44975 -0.05711 -0.50663 -2.69387 D18 1.07668 -0.00031 -0.52650 -0.05964 -0.58600 0.49068 D19 1.18514 -0.00381 -0.75621 -0.03654 -0.79289 0.39225 D20 -1.83413 -0.00478 -0.83296 -0.03906 -0.87226 -2.70639 D21 3.12490 0.00077 0.01716 -0.00392 0.01332 3.13821 D22 0.24404 -0.00357 -0.22387 0.00975 -0.21396 0.03008 D23 -0.14351 0.00267 0.10147 -0.00141 0.10012 -0.04340 D24 -3.02437 -0.00167 -0.13955 0.01226 -0.12716 3.13165 D25 -3.11300 -0.00127 -0.04287 0.00806 -0.03484 3.13535 D26 -0.05152 0.00016 0.03241 0.00116 0.03373 -0.01778 D27 0.14997 -0.00261 -0.11772 0.00553 -0.11236 0.03761 D28 -3.07174 -0.00119 -0.04244 -0.00137 -0.04379 -3.11553 D29 0.14263 -0.00307 -0.11490 0.00315 -0.11164 0.03099 D30 2.93100 0.00395 0.22426 -0.01692 0.20750 3.13850 D31 3.02057 0.00154 0.12894 -0.01061 0.11843 3.13900 D32 -0.47424 0.00857 0.46810 -0.03068 0.43757 -0.03667 D33 -0.15008 0.00376 0.14687 -0.00905 0.13781 -0.01227 D34 -2.96772 -0.00289 -0.18349 0.01366 -0.16996 -3.13769 D35 -2.93940 -0.00306 -0.19132 0.01079 -0.18028 -3.11967 D36 0.52614 -0.00970 -0.52168 0.03349 -0.48805 0.03809 D37 0.15688 -0.00332 -0.16312 0.01325 -0.14986 0.00702 D38 -3.05284 -0.00291 -0.10661 0.00739 -0.09938 3.13097 D39 2.97439 0.00343 0.16738 -0.00942 0.15804 3.13242 D40 -0.23533 0.00384 0.22390 -0.01527 0.20852 -0.02681 D41 -0.15454 0.00206 0.14591 -0.01127 0.13445 -0.02009 D42 3.06439 0.00122 0.07342 -0.00481 0.06876 3.13316 D43 3.05650 0.00146 0.08802 -0.00515 0.08256 3.13906 D44 -0.00775 0.00062 0.01553 0.00130 0.01688 0.00912 D45 -2.37446 -0.00378 -0.87914 -0.17980 -1.05896 2.84976 D46 0.80830 -0.00517 -0.92053 -0.17819 -1.09871 -0.29040 D47 0.53617 0.00162 -0.63943 -0.17652 -0.81597 -0.27980 D48 -2.56426 0.00024 -0.68083 -0.17491 -0.85571 2.86322 D49 3.05311 0.00112 0.09626 0.00938 0.10556 -3.12451 D50 -0.02753 0.00015 0.03193 0.00636 0.03822 0.01068 D51 -0.12738 0.00208 0.13538 0.00764 0.14309 0.01571 D52 3.07516 0.00111 0.07105 0.00462 0.07575 -3.13228 D53 -3.05305 -0.00087 -0.09571 -0.00768 -0.10362 3.12652 D54 0.23600 -0.00370 -0.25344 -0.01697 -0.27028 -0.03429 D55 0.12953 -0.00225 -0.13692 -0.00615 -0.14317 -0.01364 D56 -2.86461 -0.00508 -0.29465 -0.01543 -0.30984 3.10873 D57 0.04861 -0.00096 -0.05207 -0.00392 -0.05597 -0.00736 D58 -3.11160 -0.00080 -0.03202 -0.00299 -0.03498 3.13660 D59 3.12827 0.00008 0.01327 -0.00085 0.01241 3.14068 D60 -0.03195 0.00024 0.03332 0.00007 0.03340 0.00146 D61 0.03106 -0.00070 -0.03288 -0.00152 -0.03438 -0.00332 D62 3.12006 0.00070 0.02369 0.00284 0.02656 -3.13656 D63 -3.09211 -0.00083 -0.05273 -0.00246 -0.05517 3.13591 D64 -0.00310 0.00057 0.00384 0.00190 0.00577 0.00267 D65 -0.02843 0.00049 0.03083 0.00289 0.03377 0.00534 D66 3.04735 0.00199 0.10095 0.00669 0.10765 -3.12818 D67 -3.11736 -0.00092 -0.02582 -0.00147 -0.02724 3.13859 D68 -0.04158 0.00058 0.04430 0.00233 0.04665 0.00507 D69 -0.05359 0.00122 0.05587 0.00113 0.05687 0.00328 D70 2.94186 0.00364 0.21223 0.00977 0.22218 -3.11914 D71 -3.12888 -0.00039 -0.01471 -0.00263 -0.01748 3.13682 D72 -0.13343 0.00202 0.14164 0.00601 0.14782 0.01439 Item Value Threshold Converged? Maximum Force 0.023616 0.000450 NO RMS Force 0.005118 0.000300 NO Maximum Displacement 2.301361 0.001800 NO RMS Displacement 0.660573 0.001200 NO Predicted change in Energy=-9.717694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006251 -0.461127 -0.072530 2 6 0 0.040883 -0.898247 1.347881 3 6 0 1.377578 -0.784441 1.980829 4 6 0 1.726390 -0.576722 3.276304 5 6 0 0.960156 -0.438708 4.520955 6 6 0 1.573310 0.298732 5.552562 7 6 0 0.933606 0.494584 6.772996 8 6 0 -0.320163 -0.075520 7.001436 9 6 0 -0.928413 -0.826991 5.994101 10 6 0 -0.296972 -1.022643 4.766245 11 1 0 -0.770595 -1.612229 3.993644 12 1 0 -1.901146 -1.281418 6.171393 13 1 0 -0.826010 0.077700 7.952616 14 1 0 1.426441 1.065130 7.557648 15 1 0 2.550578 0.747721 5.378194 16 1 0 2.799766 -0.438333 3.426339 17 1 0 2.200639 -0.766862 1.265818 18 8 0 -0.979303 -1.312648 1.914841 19 6 0 -1.154975 -0.474117 -0.761854 20 6 0 -1.345265 -0.063136 -2.153042 21 6 0 -2.514613 -0.463676 -2.822617 22 6 0 -2.730625 -0.113792 -4.153902 23 6 0 -1.784445 0.651289 -4.838267 24 6 0 -0.623501 1.066629 -4.180055 25 6 0 -0.404543 0.716100 -2.850511 26 1 0 0.493031 1.063623 -2.344262 27 1 0 0.110662 1.673672 -4.706099 28 1 0 -1.952937 0.929737 -5.876318 29 1 0 -3.639127 -0.436097 -4.658451 30 1 0 -3.253536 -1.059822 -2.289076 31 1 0 -2.033360 -0.838072 -0.226242 32 1 0 0.934628 -0.132375 -0.532945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486553 0.000000 3 C 2.490252 1.483351 0.000000 4 C 3.766554 2.581304 1.357598 0.000000 5 C 4.691539 3.335362 2.597309 1.468100 0.000000 6 C 5.888524 4.632541 3.737493 2.443604 1.408541 7 C 6.973850 5.671754 4.979747 3.742065 2.437914 8 C 7.091983 5.724501 5.347091 4.279741 2.814943 9 C 6.149103 4.746786 4.628797 3.807497 2.426441 10 C 4.880675 3.437271 3.258743 2.552012 1.407664 11 H 4.296778 2.858029 3.057991 2.796746 2.156550 12 H 6.580092 5.213881 5.343954 4.694374 3.408981 13 H 8.086158 6.732496 6.423498 5.367579 3.902994 14 H 7.909868 6.658515 5.875730 4.595166 3.420592 15 H 6.135576 5.025057 3.907113 2.617513 2.161461 16 H 4.477313 3.484673 2.057160 1.092611 2.140643 17 H 2.588434 2.165304 1.090403 2.074397 3.498914 18 O 2.376141 1.238527 2.416247 3.117041 3.364090 19 C 1.350475 2.461899 3.745990 4.961806 5.690616 20 C 2.512672 3.856848 5.002304 6.259124 7.070945 21 C 3.730649 4.910445 6.190730 7.429383 8.124204 22 C 4.926331 6.210173 7.413638 8.676823 9.432952 23 C 5.211172 6.633348 7.652436 8.926379 9.814070 24 C 4.427459 5.904255 6.737008 7.988735 8.971153 25 C 3.044962 4.520068 5.363713 6.614388 7.585150 26 H 2.778954 4.205388 4.785831 5.983533 7.043182 27 H 5.102767 6.578017 7.236187 8.449474 9.503805 28 H 6.281471 7.714006 8.704338 9.978846 10.884027 29 H 5.858334 7.059184 8.328789 9.579608 10.267176 30 H 3.987195 4.909864 6.305169 7.483750 8.032279 31 H 2.079838 2.604605 4.063070 5.145081 5.626411 32 H 1.087172 2.218748 2.634474 3.915956 5.063240 6 7 8 9 10 6 C 0.000000 7 C 1.391775 0.000000 8 C 2.413409 1.396117 0.000000 9 C 2.778638 2.412540 1.396208 0.000000 10 C 2.421215 2.800598 2.427685 1.394499 0.000000 11 H 3.402336 3.881721 3.407517 2.154840 1.081130 12 H 3.866739 3.398813 2.154685 1.088185 2.148203 13 H 3.400860 2.159061 1.088164 2.159799 3.412271 14 H 2.151582 1.088158 2.158954 3.401490 3.888557 15 H 1.089517 2.150383 3.399087 3.868131 3.408403 16 H 2.562866 3.943729 4.758877 4.543542 3.424406 17 H 4.461525 5.790132 6.303151 5.670207 4.307723 18 O 4.727092 5.525122 5.276211 4.108384 2.946216 19 C 6.921899 7.878738 7.818213 6.768958 5.621115 20 C 8.247749 9.229217 9.211701 8.193484 7.063717 21 C 9.350722 10.241302 10.073643 8.965632 7.925983 22 C 10.625888 11.540962 11.412859 10.331437 9.290732 23 C 10.925573 11.926180 11.952026 10.966234 9.862113 24 C 10.006972 11.077957 11.243765 10.353368 9.192821 25 C 8.642785 9.718620 9.884059 8.993482 7.813435 26 H 8.006990 9.145616 9.449920 8.667365 7.452242 27 H 10.453225 11.568798 11.845321 11.037539 9.857057 28 H 11.977140 12.981780 13.019717 12.043363 10.946148 29 H 11.488005 12.347228 12.128417 10.998984 10.016932 30 H 9.307814 10.102945 9.792198 8.606477 7.649851 31 H 6.906154 7.718043 7.466984 6.317729 5.289048 32 H 6.134098 7.332792 7.638365 6.823177 5.512788 11 12 13 14 15 11 H 0.000000 12 H 2.475918 0.000000 13 H 4.304926 2.485131 0.000000 14 H 4.969641 4.301259 2.490894 0.000000 15 H 4.303084 4.956250 4.298595 2.472742 0.000000 16 H 3.800966 5.508601 5.822347 4.605880 2.297511 17 H 4.121154 6.415144 7.388312 6.598689 4.396368 18 O 2.110624 4.355342 6.197685 6.578959 5.357237 19 C 4.904877 7.019859 8.738119 8.845739 7.274902 20 C 6.364879 8.431455 10.119969 10.161340 8.517898 21 C 7.128969 9.051920 10.920170 11.207990 9.714779 22 C 8.512905 10.424159 12.256917 12.483247 10.931338 23 C 9.173552 11.178621 12.839559 12.811703 11.098549 24 C 8.602749 10.691033 12.174592 11.915365 10.076537 25 C 7.238616 9.360803 10.830177 10.573745 8.743301 26 H 6.994712 9.151375 10.427732 9.945806 7.998100 27 H 9.341268 11.449880 12.793261 12.349132 10.416502 28 H 10.260394 12.249050 13.900912 13.853157 12.123481 29 H 9.190784 11.000939 12.931227 13.309648 11.851080 30 H 6.778107 8.570741 10.586742 11.107456 9.784783 31 H 4.472285 6.414340 8.318055 8.728192 7.411944 32 H 5.058435 7.369535 8.668836 8.193508 6.190914 16 17 18 19 20 16 H 0.000000 17 H 2.265995 0.000000 18 O 4.162982 3.291070 0.000000 19 C 5.760401 3.931577 2.810461 0.000000 20 C 6.960714 4.975668 4.271168 1.463051 0.000000 21 C 8.203214 6.248266 5.051875 2.468900 1.405752 22 C 9.388856 7.356442 6.429154 3.757459 2.434180 23 C 9.513463 7.426432 7.078825 4.275501 2.813133 24 C 8.475901 6.402733 6.552504 3.786880 2.430246 25 C 7.141369 5.092181 5.211021 2.518382 1.406637 26 H 6.393491 4.393094 5.094544 2.754011 2.164597 27 H 8.822040 6.781445 7.344587 4.666036 3.413843 28 H 10.535617 8.434497 8.165684 5.363328 3.901006 29 H 10.335530 8.325217 7.145010 4.621247 3.417306 30 H 8.348334 6.516988 4.786332 2.660717 2.157171 31 H 6.071264 4.489773 2.433206 1.091286 2.187821 32 H 4.387286 2.289302 3.323827 2.129701 2.797753 21 22 23 24 25 21 C 0.000000 22 C 1.393341 0.000000 23 C 2.416430 1.396052 0.000000 24 C 2.785816 2.415378 1.397691 0.000000 25 C 2.417652 2.792527 2.420641 1.392301 0.000000 26 H 3.406961 3.879828 3.402496 2.148672 1.087520 27 H 3.873993 3.401891 2.157352 1.088218 2.150718 28 H 3.403258 2.158812 1.087875 2.159501 3.405683 29 H 2.153039 1.088037 2.157449 3.403094 3.880559 30 H 1.089066 2.155454 3.403601 3.874878 3.403802 31 H 2.667010 4.054291 4.852930 4.609580 3.457641 32 H 4.153266 5.152258 5.152018 4.143283 2.807917 26 27 28 29 30 26 H 0.000000 27 H 2.469137 0.000000 28 H 4.298384 2.486220 0.000000 29 H 4.967832 4.302826 2.488361 0.000000 30 H 4.306835 4.963045 4.303278 2.480252 0.000000 31 H 3.805930 5.565502 5.920725 4.731232 2.406926 32 H 2.215015 4.621249 6.165853 6.166951 4.635178 31 32 31 H 0.000000 32 H 3.066109 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.131920 0.514464 0.463942 2 6 0 -0.284454 0.145177 0.723462 3 6 0 -1.184672 1.308250 0.916332 4 6 0 -2.511219 1.449469 0.664530 5 6 0 -3.550463 0.537026 0.171845 6 6 0 -4.647428 1.134206 -0.479332 7 6 0 -5.687251 0.361985 -0.988724 8 6 0 -5.670117 -1.024355 -0.824679 9 6 0 -4.598658 -1.625776 -0.161607 10 6 0 -3.549799 -0.859805 0.346145 11 1 0 -2.727216 -1.331686 0.865307 12 1 0 -4.586100 -2.704998 -0.022800 13 1 0 -6.478924 -1.632836 -1.224283 14 1 0 -6.526811 0.843832 -1.485766 15 1 0 -4.664123 2.215483 -0.612026 16 1 0 -2.882330 2.465803 0.816648 17 1 0 -0.665216 2.219374 1.214658 18 8 0 -0.639144 -1.040745 0.765111 19 6 0 2.054706 -0.443640 0.230946 20 6 0 3.474870 -0.233277 -0.050830 21 6 0 4.358436 -1.318699 0.080732 22 6 0 5.722368 -1.162090 -0.157098 23 6 0 6.227187 0.081958 -0.539804 24 6 0 5.357348 1.166118 -0.686492 25 6 0 3.994438 1.012401 -0.447016 26 1 0 3.325985 1.859016 -0.585270 27 1 0 5.744955 2.134464 -0.996789 28 1 0 7.291023 0.205701 -0.730629 29 1 0 6.392947 -2.011700 -0.046135 30 1 0 3.965164 -2.289666 0.378432 31 1 0 1.702662 -1.475915 0.268055 32 1 0 1.397865 1.568605 0.465591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4865572 0.1293420 0.1236639 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.4334108981 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999519 -0.030992 -0.000862 -0.000750 Ang= -3.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.022025 -0.003465 -0.008601 Ang= -2.74 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744920197 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10123151D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1429072074 words. Actual scratch disk usage= 1414779594 words. GetIJB would need an additional 58465506 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174943102D+00 E2= -0.3121132905D+00 alpha-beta T2 = 0.6122035255D+00 E2= -0.1696273349D+01 beta-beta T2 = 0.1174943102D+00 E2= -0.3121132905D+00 ANorm= 0.1359114471D+01 E2 = -0.2320499930D+01 EUMP2 = -0.72906542012673D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=9.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.01D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.33D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.31D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.97D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.04D-07 Max=2.50D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-07 Max=6.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.16D-08 Max=9.76D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.87D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.86D-09 Max=1.83D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.00D-09 Max=3.74D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.62D-10 Max=1.44D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.07D-10 Max=6.95D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.13D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.60D-11 Max=9.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001552732 -0.000293726 0.000343005 2 6 0.002656506 0.000720888 -0.000261703 3 6 -0.001672127 0.000506524 -0.001711372 4 6 0.000210325 -0.000699466 0.001617466 5 6 -0.000551963 -0.000700924 -0.002137563 6 6 0.000667325 0.000909220 0.000111251 7 6 0.001136166 -0.000139527 0.001043455 8 6 -0.001152029 0.000723660 0.000487727 9 6 -0.000396881 -0.000224442 0.000282203 10 6 0.000431695 0.000434588 0.000611874 11 1 -0.000147289 -0.000316109 -0.000873987 12 1 0.000414395 0.000016069 -0.000243880 13 1 0.000459172 -0.000512131 -0.000162291 14 1 -0.000444057 0.000358162 -0.000599787 15 1 -0.000094081 -0.000517258 0.000211592 16 1 -0.000311044 0.000253862 0.000172946 17 1 -0.000198279 -0.000429263 0.000694984 18 8 -0.000304855 -0.000089254 0.000432347 19 6 0.000484732 0.000934892 -0.000422974 20 6 0.000013951 -0.000547300 0.000830537 21 6 -0.000226322 -0.000106866 0.000715528 22 6 -0.000731143 -0.000167723 -0.000687741 23 6 -0.000337875 0.000100032 -0.000831748 24 6 0.000813159 0.000394288 -0.000336660 25 6 0.000186858 -0.000146160 0.000106448 26 1 -0.000154086 0.000359789 -0.000017251 27 1 -0.000275244 -0.000245980 0.000344373 28 1 0.000029612 -0.000092040 0.000387702 29 1 0.000343380 0.000090568 0.000291766 30 1 0.000180501 0.000157211 -0.000145997 31 1 0.000190680 -0.000500176 -0.000221125 32 1 0.000331549 -0.000231408 -0.000031123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656506 RMS 0.000664839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001723692 RMS 0.000384211 Search for a local minimum. Step number 35 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 35 27 DE= 3.46D-06 DEPred=-9.72D-04 R=-3.56D-03 Trust test=-3.56D-03 RLast= 3.66D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.48723. Iteration 1 RMS(Cart)= 0.06369148 RMS(Int)= 0.00105497 Iteration 2 RMS(Cart)= 0.00189914 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80918 -0.00038 -0.00103 0.00000 -0.00103 2.80815 R2 2.55203 -0.00045 -0.00042 0.00000 -0.00042 2.55161 R3 2.05446 0.00023 0.00053 0.00000 0.00053 2.05499 R4 2.80313 -0.00172 -0.00372 0.00000 -0.00372 2.79941 R5 2.34048 0.00048 0.00089 0.00000 0.00089 2.34137 R6 2.56549 0.00049 0.00045 0.00000 0.00045 2.56594 R7 2.06056 -0.00061 -0.00072 0.00000 -0.00072 2.05984 R8 2.77431 -0.00124 -0.00135 0.00000 -0.00135 2.77296 R9 2.06473 -0.00025 -0.00047 0.00000 -0.00047 2.06427 R10 2.66176 0.00100 0.00156 0.00000 0.00156 2.66331 R11 2.66010 -0.00043 -0.00066 0.00000 -0.00066 2.65944 R12 2.63007 0.00041 0.00029 0.00000 0.00028 2.63035 R13 2.05889 -0.00033 -0.00050 0.00000 -0.00050 2.05839 R14 2.63828 0.00075 0.00107 0.00000 0.00107 2.63934 R15 2.05632 -0.00045 -0.00071 0.00000 -0.00071 2.05561 R16 2.63845 0.00048 0.00020 0.00000 0.00020 2.63865 R17 2.05633 -0.00043 -0.00068 0.00000 -0.00068 2.05566 R18 2.63522 0.00032 0.00050 0.00000 0.00050 2.63573 R19 2.05637 -0.00042 -0.00066 0.00000 -0.00066 2.05571 R20 2.04304 0.00086 0.00098 0.00000 0.00098 2.04402 R21 2.76477 -0.00066 -0.00183 0.00000 -0.00183 2.76294 R22 2.06223 -0.00010 0.00003 0.00000 0.00003 2.06226 R23 2.65649 0.00011 0.00032 0.00000 0.00032 2.65680 R24 2.65816 0.00026 0.00055 0.00000 0.00055 2.65871 R25 2.63303 0.00054 0.00070 0.00000 0.00070 2.63373 R26 2.05804 -0.00028 -0.00044 0.00000 -0.00044 2.05760 R27 2.63816 0.00029 0.00008 0.00000 0.00008 2.63824 R28 2.05609 -0.00045 -0.00073 0.00000 -0.00073 2.05536 R29 2.64125 0.00064 0.00101 0.00000 0.00101 2.64227 R30 2.05579 -0.00040 -0.00062 0.00000 -0.00062 2.05517 R31 2.63107 0.00030 0.00002 0.00000 0.00002 2.63109 R32 2.05643 -0.00049 -0.00077 0.00000 -0.00077 2.05567 R33 2.05511 -0.00002 0.00000 0.00000 0.00000 2.05511 A1 2.10009 -0.00030 -0.00157 0.00000 -0.00157 2.09852 A2 2.06426 -0.00003 -0.00200 0.00000 -0.00200 2.06226 A3 2.11883 0.00033 0.00356 0.00000 0.00356 2.12240 A4 1.98903 0.00172 0.00418 0.00000 0.00418 1.99322 A5 2.11367 -0.00061 -0.00030 0.00000 -0.00030 2.11337 A6 2.18048 -0.00111 -0.00389 0.00000 -0.00389 2.17659 A7 2.27897 -0.00093 -0.00462 0.00000 -0.00462 2.27435 A8 1.98409 0.00083 0.00444 0.00000 0.00445 1.98855 A9 2.01454 0.00013 0.00089 0.00000 0.00090 2.01544 A10 2.33130 -0.00066 -0.00291 0.00000 -0.00289 2.32841 A11 1.98540 0.00059 0.00190 0.00000 0.00192 1.98732 A12 1.96537 0.00007 0.00044 0.00000 0.00046 1.96582 A13 2.02967 -0.00014 -0.00085 0.00000 -0.00085 2.02882 A14 2.18321 0.00012 0.00124 0.00000 0.00124 2.18445 A15 2.06954 0.00002 -0.00042 0.00000 -0.00042 2.06911 A16 2.11276 0.00004 0.00030 0.00000 0.00030 2.11306 A17 2.08174 -0.00002 -0.00013 0.00000 -0.00012 2.08162 A18 2.08820 -0.00002 0.00000 0.00000 0.00002 2.08822 A19 2.09299 -0.00020 -0.00019 0.00000 -0.00018 2.09281 A20 2.09200 0.00003 -0.00005 0.00000 -0.00002 2.09198 A21 2.09769 0.00017 0.00046 0.00000 0.00048 2.09817 A22 2.08628 -0.00012 -0.00034 0.00000 -0.00032 2.08596 A23 2.09786 0.00004 0.00012 0.00000 0.00015 2.09800 A24 2.09893 0.00008 0.00025 0.00000 0.00028 2.09922 A25 2.11007 0.00018 0.00035 0.00000 0.00035 2.11042 A26 2.09052 0.00014 0.00084 0.00000 0.00084 2.09136 A27 2.08246 -0.00032 -0.00115 0.00000 -0.00115 2.08131 A28 2.09395 0.00009 0.00036 0.00000 0.00037 2.09432 A29 2.08625 -0.00041 -0.00148 0.00000 -0.00148 2.08477 A30 2.10293 0.00033 0.00114 0.00000 0.00114 2.10407 A31 2.20743 0.00097 0.00723 0.00000 0.00723 2.21466 A32 2.03174 -0.00049 -0.00365 0.00000 -0.00365 2.02809 A33 2.04395 -0.00048 -0.00358 0.00000 -0.00358 2.04038 A34 2.07267 -0.00040 -0.00242 0.00000 -0.00242 2.07025 A35 2.14137 0.00045 0.00332 0.00000 0.00332 2.14469 A36 2.06914 -0.00005 -0.00090 0.00000 -0.00090 2.06824 A37 2.10890 0.00016 0.00097 0.00000 0.00097 2.10987 A38 2.07946 -0.00007 -0.00041 0.00000 -0.00041 2.07906 A39 2.09481 -0.00009 -0.00055 0.00000 -0.00055 2.09425 A40 2.09546 -0.00008 -0.00030 0.00000 -0.00030 2.09517 A41 2.09224 -0.00006 -0.00046 0.00000 -0.00046 2.09179 A42 2.09548 0.00014 0.00076 0.00000 0.00076 2.09623 A43 2.08858 -0.00011 -0.00044 0.00000 -0.00044 2.08814 A44 2.09794 0.00003 0.00029 0.00000 0.00029 2.09823 A45 2.09664 0.00008 0.00015 0.00000 0.00016 2.09680 A46 2.10077 0.00003 0.00042 0.00000 0.00042 2.10119 A47 2.09266 0.00011 0.00033 0.00000 0.00033 2.09298 A48 2.08973 -0.00014 -0.00074 0.00000 -0.00073 2.08899 A49 2.10341 0.00004 0.00029 0.00000 0.00029 2.10370 A50 2.09229 0.00012 0.00152 0.00000 0.00152 2.09381 A51 2.08733 -0.00016 -0.00176 0.00000 -0.00176 2.08557 D1 -3.10790 -0.00018 0.00500 0.00000 0.00500 -3.10290 D2 0.03231 -0.00021 0.00444 0.00000 0.00444 0.03675 D3 0.03151 -0.00006 0.00297 0.00000 0.00297 0.03448 D4 -3.11147 -0.00009 0.00241 0.00000 0.00241 -3.10905 D5 3.13074 -0.00003 0.00005 0.00000 0.00005 3.13079 D6 -0.02281 -0.00037 0.00044 0.00000 0.00044 -0.02237 D7 -0.00860 -0.00015 0.00216 0.00000 0.00216 -0.00644 D8 3.12103 -0.00049 0.00255 0.00000 0.00255 3.12358 D9 2.64004 0.00009 -0.01026 0.00000 -0.01027 2.62977 D10 -0.38108 -0.00024 -0.01866 0.00000 -0.01866 -0.39973 D11 -0.50010 0.00012 -0.00969 0.00000 -0.00969 -0.50979 D12 2.76196 -0.00020 -0.01808 0.00000 -0.01808 2.74388 D13 0.04638 -0.00029 -0.01207 0.00000 -0.01207 0.03431 D14 -3.03926 -0.00005 -0.00053 0.00000 -0.00053 -3.03979 D15 3.06580 0.00008 -0.00339 0.00000 -0.00339 3.06241 D16 -0.01984 0.00031 0.00815 0.00000 0.00815 -0.01169 D17 -2.69387 0.00008 0.02543 0.00000 0.02544 -2.66843 D18 0.49068 0.00012 0.02633 0.00000 0.02633 0.51701 D19 0.39225 -0.00014 0.01404 0.00000 0.01404 0.40629 D20 -2.70639 -0.00010 0.01493 0.00000 0.01493 -2.69146 D21 3.13821 0.00001 0.00196 0.00000 0.00196 3.14017 D22 0.03008 -0.00012 -0.00596 0.00000 -0.00596 0.02412 D23 -0.04340 -0.00002 0.00117 0.00000 0.00117 -0.04222 D24 3.13165 -0.00016 -0.00675 0.00000 -0.00674 3.12491 D25 3.13535 -0.00010 -0.00413 0.00000 -0.00413 3.13122 D26 -0.01778 -0.00005 -0.00048 0.00000 -0.00048 -0.01826 D27 0.03761 -0.00005 -0.00321 0.00000 -0.00321 0.03440 D28 -3.11553 -0.00001 0.00044 0.00000 0.00044 -3.11509 D29 0.03099 0.00003 -0.00217 0.00000 -0.00217 0.02882 D30 3.13850 0.00024 0.00930 0.00000 0.00930 -3.13538 D31 3.13900 0.00016 0.00577 0.00000 0.00577 -3.13841 D32 -0.03667 0.00038 0.01725 0.00000 0.01725 -0.01942 D33 -0.01227 0.00003 0.00516 0.00000 0.00516 -0.00711 D34 -3.13769 -0.00024 -0.00752 0.00000 -0.00752 3.13798 D35 -3.11967 -0.00017 -0.00635 0.00000 -0.00634 -3.12602 D36 0.03809 -0.00045 -0.01903 0.00000 -0.01903 0.01907 D37 0.00702 -0.00011 -0.00729 0.00000 -0.00729 -0.00027 D38 3.13097 -0.00012 -0.00406 0.00000 -0.00407 3.12690 D39 3.13242 0.00016 0.00540 0.00000 0.00540 3.13783 D40 -0.02681 0.00015 0.00862 0.00000 0.00862 -0.01819 D41 -0.02009 0.00011 0.00632 0.00000 0.00632 -0.01377 D42 3.13316 0.00007 0.00264 0.00000 0.00265 3.13580 D43 3.13906 0.00012 0.00310 0.00000 0.00310 -3.14103 D44 0.00912 0.00007 -0.00058 0.00000 -0.00058 0.00855 D45 2.84976 -0.00021 0.08317 0.00000 0.08317 2.93293 D46 -0.29040 -0.00028 0.08215 0.00000 0.08215 -0.20825 D47 -0.27980 0.00013 0.08278 0.00000 0.08278 -0.19702 D48 2.86322 0.00006 0.08176 0.00000 0.08176 2.94498 D49 -3.12451 0.00002 -0.00404 0.00000 -0.00405 -3.12856 D50 0.01068 -0.00002 -0.00290 0.00000 -0.00290 0.00778 D51 0.01571 0.00009 -0.00307 0.00000 -0.00307 0.01263 D52 -3.13228 0.00005 -0.00193 0.00000 -0.00193 -3.13421 D53 3.12652 -0.00003 0.00337 0.00000 0.00337 3.12989 D54 -0.03429 -0.00015 0.00693 0.00000 0.00692 -0.02737 D55 -0.01364 -0.00010 0.00235 0.00000 0.00236 -0.01129 D56 3.10873 -0.00023 0.00591 0.00000 0.00591 3.11464 D57 -0.00736 -0.00002 0.00164 0.00000 0.00164 -0.00572 D58 3.13660 -0.00002 0.00128 0.00000 0.00128 3.13788 D59 3.14068 0.00001 0.00049 0.00000 0.00048 3.14117 D60 0.00146 0.00001 0.00013 0.00000 0.00012 0.00158 D61 -0.00332 -0.00003 0.00056 0.00000 0.00056 -0.00275 D62 -3.13656 0.00002 -0.00128 0.00000 -0.00128 -3.13783 D63 3.13591 -0.00003 0.00092 0.00000 0.00092 3.13683 D64 0.00267 0.00002 -0.00092 0.00000 -0.00092 0.00175 D65 0.00534 0.00002 -0.00128 0.00000 -0.00128 0.00406 D66 -3.12818 0.00009 -0.00276 0.00000 -0.00276 -3.13094 D67 3.13859 -0.00004 0.00056 0.00000 0.00056 3.13915 D68 0.00507 0.00004 -0.00092 0.00000 -0.00092 0.00415 D69 0.00328 0.00005 -0.00020 0.00000 -0.00020 0.00308 D70 -3.11914 0.00017 -0.00377 0.00000 -0.00378 -3.12292 D71 3.13682 -0.00002 0.00128 0.00000 0.00128 3.13810 D72 0.01439 0.00010 -0.00229 0.00000 -0.00230 0.01209 Item Value Threshold Converged? Maximum Force 0.001724 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.229484 0.001800 NO RMS Displacement 0.064120 0.001200 NO Predicted change in Energy=-3.485621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044850 -0.462199 -0.073410 2 6 0 0.087308 -0.914193 1.341551 3 6 0 1.415761 -0.778453 1.982866 4 6 0 1.746194 -0.568317 3.283009 5 6 0 0.959612 -0.436527 4.514732 6 6 0 1.538198 0.332514 5.544356 7 6 0 0.878531 0.524541 6.754899 8 6 0 -0.361874 -0.078375 6.975369 9 6 0 -0.933209 -0.863489 5.971941 10 6 0 -0.282607 -1.053524 4.752935 11 1 0 -0.728115 -1.667269 3.981696 12 1 0 -1.892684 -1.346617 6.143359 13 1 0 -0.880096 0.065694 7.920892 14 1 0 1.340786 1.126622 7.534057 15 1 0 2.506758 0.802324 5.378115 16 1 0 2.814524 -0.410694 3.447577 17 1 0 2.246573 -0.751810 1.277748 18 8 0 -0.924497 -1.358542 1.901843 19 6 0 -1.116529 -0.490223 -0.761598 20 6 0 -1.326461 -0.070871 -2.146430 21 6 0 -2.538502 -0.406028 -2.775106 22 6 0 -2.782090 -0.043632 -4.098650 23 6 0 -1.819352 0.667752 -4.817089 24 6 0 -0.613776 1.016110 -4.200424 25 6 0 -0.368161 0.653540 -2.878779 26 1 0 0.567170 0.947163 -2.407993 27 1 0 0.135426 1.579004 -4.752855 28 1 0 -2.007861 0.955036 -5.848927 29 1 0 -3.724330 -0.314660 -4.569514 30 1 0 -3.290114 -0.960496 -2.215458 31 1 0 -1.984925 -0.877104 -0.225734 32 1 0 0.967881 -0.109340 -0.527346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486007 0.000000 3 C 2.491522 1.481384 0.000000 4 C 3.764490 2.576974 1.357835 0.000000 5 C 4.678514 3.325380 2.595252 1.467386 0.000000 6 C 5.866936 4.617675 3.732753 2.443040 1.409365 7 C 6.949423 5.656883 4.975813 3.741817 2.438970 8 C 7.070928 5.713165 5.345576 4.279896 2.815907 9 C 6.137092 4.741786 4.630077 3.807451 2.426629 10 C 4.873448 3.434208 3.260890 2.551889 1.407315 11 H 4.300412 2.863983 3.062927 2.796080 2.155754 12 H 6.571487 5.211978 5.345870 4.693483 3.408267 13 H 8.064927 6.721887 6.422126 5.367432 3.903675 14 H 7.878919 6.639523 5.869468 4.594408 3.421265 15 H 6.113848 5.009393 3.900878 2.616597 2.161907 16 H 4.480077 3.482321 2.058436 1.092363 2.140137 17 H 2.599439 2.166302 1.090022 2.074879 3.497676 18 O 2.375855 1.239001 2.412442 3.108805 3.350697 19 C 1.350255 2.460124 3.745351 4.955818 5.670353 20 C 2.516157 3.856936 5.007149 6.258393 7.052015 21 C 3.738452 4.909173 6.197838 7.421976 8.085757 22 C 4.936532 6.211852 7.426086 8.675802 9.399204 23 C 5.220587 6.638279 7.667910 8.936027 9.799232 24 C 4.432994 5.910252 6.750745 8.005101 8.974389 25 C 3.047220 4.525089 5.372948 6.628052 7.590470 26 H 2.776581 4.213549 4.793485 6.006187 7.070554 27 H 5.106068 6.584842 7.250297 8.472348 9.519970 28 H 6.291167 7.719244 8.721419 9.990285 10.869580 29 H 5.868853 7.058946 8.340823 9.573562 10.221433 30 H 3.994828 4.905246 6.309067 7.466682 7.976852 31 H 2.077339 2.598444 4.056145 5.131070 5.597895 32 H 1.087453 2.217200 2.636185 3.916023 5.052689 6 7 8 9 10 6 C 0.000000 7 C 1.391923 0.000000 8 C 2.413898 1.396681 0.000000 9 C 2.778687 2.412893 1.396315 0.000000 10 C 2.421318 2.801141 2.428253 1.394766 0.000000 11 H 3.402530 3.882782 3.408929 2.156201 1.081651 12 H 3.866424 3.399242 2.155007 1.087837 2.147448 13 H 3.401068 2.159363 1.087807 2.159771 3.412564 14 H 2.151393 1.087782 2.159445 3.401735 3.888841 15 H 1.089251 2.150308 3.399397 3.867937 3.408164 16 H 2.564732 3.944758 4.758703 4.541249 3.421902 17 H 4.458867 5.787901 6.302412 5.670885 4.308678 18 O 4.710885 5.508999 5.262703 4.100104 2.938330 19 C 6.891264 7.842687 7.784586 6.746368 5.605605 20 C 8.216884 9.189677 9.172661 8.166446 7.046735 21 C 9.293996 10.166763 9.995841 8.904890 7.885411 22 C 10.573264 11.468325 11.335455 10.271676 9.252991 23 C 10.897020 11.883181 11.905587 10.933120 9.844274 24 C 10.002951 11.067417 11.232084 10.349490 9.195417 25 C 8.642133 9.714867 9.881294 8.997550 7.820770 26 H 8.034957 9.177916 9.484848 8.703614 7.483566 27 H 10.466808 11.579832 11.855187 11.051199 9.872436 28 H 11.948596 12.937272 12.970728 12.008115 10.927501 29 H 11.419430 12.252874 12.026898 10.918509 9.964910 30 H 9.230340 10.002511 9.686281 8.520441 7.590273 31 H 6.868006 7.674192 7.424833 6.286292 5.264613 32 H 6.114414 7.310327 7.619707 6.813488 5.507864 11 12 13 14 15 11 H 0.000000 12 H 2.476253 0.000000 13 H 4.306219 2.485875 0.000000 14 H 4.970458 4.301893 2.491491 0.000000 15 H 4.302706 4.955667 4.298735 2.472397 0.000000 16 H 3.796650 5.504634 5.821315 4.608098 2.300676 17 H 4.122883 6.415716 7.387539 6.594723 4.392726 18 O 2.111792 4.350631 6.185416 6.559679 5.341098 19 C 4.902564 7.001019 8.703480 8.801732 7.245341 20 C 6.360852 8.406471 10.078138 10.112371 8.489689 21 C 7.107925 8.991152 10.834076 11.121005 9.663839 22 C 8.493938 10.362797 12.169589 12.397075 10.885615 23 C 9.168518 11.144258 12.786744 12.757266 11.075898 24 C 8.611659 10.686998 12.161435 11.896663 10.076301 25 C 7.251333 9.366097 10.827766 10.562740 8.744347 26 H 7.024325 9.189011 10.466968 9.973718 8.025364 27 H 9.358225 11.462983 12.804111 12.354180 10.433744 28 H 10.254529 12.211707 13.844518 13.796635 12.101718 29 H 9.161334 10.917212 12.815794 13.199588 11.791074 30 H 6.743002 8.483615 10.469328 10.993377 9.714608 31 H 4.461659 6.387041 8.275085 8.676960 7.375556 32 H 5.063102 7.362879 8.649761 8.164122 6.170392 16 17 18 19 20 16 H 0.000000 17 H 2.268719 0.000000 18 O 4.155477 3.288359 0.000000 19 C 5.759917 3.941803 2.807984 0.000000 20 C 6.968224 4.995522 4.267106 1.462084 0.000000 21 C 8.208330 6.280297 5.038467 2.466437 1.405919 22 C 9.402252 7.395580 6.417597 3.756255 2.435315 23 C 9.536275 7.462836 7.074650 4.275731 2.814413 24 C 8.501819 6.427869 6.555394 3.787786 2.430707 25 C 7.161344 5.107696 5.216544 2.520060 1.406927 26 H 6.417326 4.392219 5.110385 2.758901 2.165790 27 H 8.853448 6.801309 7.351029 4.666822 3.413598 28 H 10.561515 8.473666 8.160929 5.363223 3.901958 29 H 10.345993 8.368587 7.127918 4.618622 3.417681 30 H 8.344989 6.549880 4.765160 2.656941 2.156880 31 H 6.061803 4.492408 2.425464 1.091302 2.184642 32 H 4.393280 2.303515 3.323035 2.131832 2.808366 21 22 23 24 25 21 C 0.000000 22 C 1.393712 0.000000 23 C 2.416583 1.396097 0.000000 24 C 2.785422 2.415573 1.398228 0.000000 25 C 2.417397 2.793060 2.421405 1.392311 0.000000 26 H 3.407506 3.880404 3.402543 2.147602 1.087519 27 H 3.873207 3.401886 2.157698 1.087811 2.149941 28 H 3.403300 2.158759 1.087547 2.159807 3.406067 29 H 2.152774 1.087651 2.157630 3.403339 3.880704 30 H 1.088835 2.155258 3.403353 3.874254 3.403367 31 H 2.650973 4.040993 4.847116 4.611124 3.463444 32 H 4.175544 5.178881 5.174402 4.154489 2.810024 26 27 28 29 30 26 H 0.000000 27 H 2.466578 0.000000 28 H 4.297775 2.486843 0.000000 29 H 4.968031 4.303172 2.489034 0.000000 30 H 4.307536 4.962032 4.302968 2.479360 0.000000 31 H 3.821439 5.569846 5.914183 4.712780 2.381065 32 H 2.193992 4.625842 6.189278 6.196622 4.658831 31 32 31 H 0.000000 32 H 3.065860 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124178 0.558188 0.459650 2 6 0 -0.290007 0.201014 0.743771 3 6 0 -1.194507 1.365963 0.882599 4 6 0 -2.521120 1.484457 0.618450 5 6 0 -3.544039 0.542531 0.149800 6 6 0 -4.628623 1.100774 -0.556139 7 6 0 -5.654888 0.299047 -1.047532 8 6 0 -5.636135 -1.077703 -0.813169 9 6 0 -4.579570 -1.638591 -0.092911 10 6 0 -3.542983 -0.843223 0.395197 11 1 0 -2.730114 -1.283167 0.957036 12 1 0 -4.566882 -2.708316 0.104357 13 1 0 -6.437418 -1.708340 -1.192068 14 1 0 -6.479764 0.750027 -1.594766 15 1 0 -4.649084 2.174391 -0.738877 16 1 0 -2.903458 2.502323 0.723436 17 1 0 -0.685341 2.291677 1.150839 18 8 0 -0.642808 -0.982267 0.846234 19 6 0 2.044412 -0.410711 0.265766 20 6 0 3.463569 -0.226063 -0.033547 21 6 0 4.319162 -1.338717 0.047516 22 6 0 5.682596 -1.213262 -0.212755 23 6 0 6.215440 0.027815 -0.566157 24 6 0 5.373708 1.140328 -0.660188 25 6 0 4.011676 1.017100 -0.399013 26 1 0 3.367418 1.888135 -0.493510 27 1 0 5.782410 2.107410 -0.944881 28 1 0 7.278349 0.128241 -0.773273 29 1 0 6.329718 -2.084566 -0.141710 30 1 0 3.904429 -2.307138 0.322684 31 1 0 1.687708 -1.438395 0.352757 32 1 0 1.387270 1.612170 0.410070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4558252 0.1300553 0.1242950 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.9941230463 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.016652 -0.000442 -0.000416 Ang= -1.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.014311 0.000419 0.000336 Ang= 1.64 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744934946 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10366271D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1431247664 words. Actual scratch disk usage= 1416919856 words. GetIJB would need an additional 58466438 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175048077D+00 E2= -0.3121254313D+00 alpha-beta T2 = 0.6122165492D+00 E2= -0.1696265730D+01 beta-beta T2 = 0.1175048077D+00 E2= -0.3121254313D+00 ANorm= 0.1359126986D+01 E2 = -0.2320516592D+01 EUMP2 = -0.72906545153853D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.37D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.04D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.34D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=3.80D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.67D-06 Max=2.16D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.95D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.07D-07 Max=2.59D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-07 Max=6.81D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.20D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.58D-08 Max=4.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-09 Max=1.94D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.04D-09 Max=3.90D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.77D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.15D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.56D-11 Max=2.29D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.00D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.14D-11 Max=3.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674258 -0.000213721 0.000307487 2 6 0.001232165 0.000302386 -0.000185582 3 6 -0.000730595 0.000165875 -0.000755512 4 6 0.000101017 -0.000255949 0.000714261 5 6 -0.000236769 -0.000342864 -0.000906383 6 6 0.000286611 0.000397970 0.000029703 7 6 0.000479568 -0.000004256 0.000454169 8 6 -0.000515270 0.000277723 0.000210021 9 6 -0.000150691 -0.000079885 0.000128590 10 6 0.000218474 0.000197557 0.000312576 11 1 -0.000068166 -0.000158149 -0.000406194 12 1 0.000174693 0.000004511 -0.000108465 13 1 0.000208075 -0.000210817 -0.000069767 14 1 -0.000187844 0.000137056 -0.000261867 15 1 -0.000039407 -0.000219995 0.000092690 16 1 -0.000132282 0.000091898 0.000091306 17 1 -0.000111389 -0.000222887 0.000326099 18 8 -0.000155584 0.000057658 0.000139238 19 6 0.000199918 0.000482293 -0.000294512 20 6 -0.000025424 -0.000348326 0.000447181 21 6 -0.000035313 -0.000041379 0.000298694 22 6 -0.000322717 -0.000046723 -0.000308235 23 6 -0.000201322 0.000022009 -0.000353892 24 6 0.000425848 0.000121178 -0.000080833 25 6 0.000048103 -0.000008337 -0.000089193 26 1 -0.000130382 0.000272516 -0.000102190 27 1 -0.000121284 -0.000094322 0.000153551 28 1 0.000009403 -0.000034969 0.000169358 29 1 0.000152750 0.000033402 0.000116113 30 1 0.000081347 0.000067538 -0.000058144 31 1 0.000103163 -0.000205084 -0.000119189 32 1 0.000117562 -0.000143910 0.000108921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232165 RMS 0.000301136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901477 RMS 0.000198042 Search for a local minimum. Step number 36 out of a maximum of 166 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 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 35 36 ITU= 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00091 0.00200 0.00389 0.00979 Eigenvalues --- 0.01469 0.02128 0.02628 0.02671 0.02736 Eigenvalues --- 0.02754 0.02758 0.02784 0.02789 0.02802 Eigenvalues --- 0.02805 0.02831 0.02835 0.02857 0.02862 Eigenvalues --- 0.02866 0.02872 0.02877 0.02880 0.02906 Eigenvalues --- 0.02989 0.03043 0.03220 0.04439 0.14192 Eigenvalues --- 0.15625 0.15734 0.15939 0.15982 0.15988 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16005 Eigenvalues --- 0.16014 0.16095 0.16160 0.17607 0.20800 Eigenvalues --- 0.21669 0.21990 0.22004 0.22033 0.22088 Eigenvalues --- 0.23022 0.23209 0.23513 0.24369 0.24813 Eigenvalues --- 0.26508 0.33050 0.33094 0.33159 0.33179 Eigenvalues --- 0.33214 0.33223 0.33233 0.33250 0.33262 Eigenvalues --- 0.33320 0.33495 0.33582 0.34388 0.35785 Eigenvalues --- 0.39938 0.45441 0.50078 0.50176 0.50413 Eigenvalues --- 0.50902 0.52883 0.53524 0.54542 0.55304 Eigenvalues --- 0.55457 0.55903 0.56313 0.56546 0.56975 Eigenvalues --- 0.56999 0.57228 0.59624 1.00997 1.22043 Eigenvalue 1 is 6.48D-08 Eigenvector: D46 D45 D48 D47 D1 1 -0.45983 -0.45617 -0.40835 -0.40469 0.19784 D3 D2 D4 D20 D19 1 0.19783 0.19270 0.19269 -0.12921 -0.12449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-2.04501617D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45042 -0.45042 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.10766795 RMS(Int)= 0.00401665 Iteration 2 RMS(Cart)= 0.00979549 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00006045 RMS(Int)= 0.00001698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80815 -0.00022 -0.00011 0.00042 0.00031 2.80845 R2 2.55161 -0.00005 -0.00004 -0.00104 -0.00108 2.55053 R3 2.05499 0.00001 0.00006 0.00089 0.00095 2.05594 R4 2.79941 -0.00072 -0.00039 -0.00447 -0.00487 2.79454 R5 2.34137 0.00017 0.00009 0.00065 0.00074 2.34211 R6 2.56594 0.00028 0.00005 0.00204 0.00208 2.56802 R7 2.05984 -0.00030 -0.00008 -0.00052 -0.00059 2.05925 R8 2.77296 -0.00053 -0.00014 -0.00286 -0.00300 2.76996 R9 2.06427 -0.00010 -0.00005 -0.00040 -0.00045 2.06382 R10 2.66331 0.00043 0.00017 0.00220 0.00237 2.66568 R11 2.65944 -0.00021 -0.00007 0.00071 0.00063 2.66007 R12 2.63035 0.00018 0.00003 -0.00025 -0.00022 2.63014 R13 2.05839 -0.00014 -0.00005 -0.00045 -0.00050 2.05788 R14 2.63934 0.00033 0.00011 0.00034 0.00046 2.63980 R15 2.05561 -0.00019 -0.00008 -0.00064 -0.00071 2.05490 R16 2.63865 0.00021 0.00002 0.00030 0.00032 2.63898 R17 2.05566 -0.00019 -0.00007 -0.00053 -0.00060 2.05506 R18 2.63573 0.00014 0.00005 0.00012 0.00017 2.63590 R19 2.05571 -0.00017 -0.00007 -0.00064 -0.00071 2.05500 R20 2.04402 0.00041 0.00010 0.00024 0.00035 2.04437 R21 2.76294 -0.00018 -0.00019 -0.00047 -0.00067 2.76227 R22 2.06226 -0.00007 0.00000 -0.00018 -0.00018 2.06209 R23 2.65680 0.00004 0.00003 -0.00048 -0.00045 2.65635 R24 2.65871 0.00026 0.00006 -0.00078 -0.00072 2.65799 R25 2.63373 0.00023 0.00007 0.00050 0.00056 2.63430 R26 2.05760 -0.00012 -0.00005 -0.00039 -0.00044 2.05716 R27 2.63824 0.00006 0.00001 0.00074 0.00075 2.63899 R28 2.05536 -0.00019 -0.00008 -0.00064 -0.00072 2.05464 R29 2.64227 0.00029 0.00011 0.00021 0.00033 2.64259 R30 2.05517 -0.00017 -0.00007 -0.00056 -0.00062 2.05454 R31 2.63109 0.00006 0.00000 0.00093 0.00094 2.63203 R32 2.05567 -0.00021 -0.00008 -0.00069 -0.00077 2.05490 R33 2.05511 -0.00008 0.00000 0.00032 0.00032 2.05544 A1 2.09852 -0.00018 -0.00017 0.00059 0.00042 2.09894 A2 2.06226 -0.00009 -0.00021 0.00262 0.00241 2.06467 A3 2.12240 0.00027 0.00038 -0.00320 -0.00282 2.11957 A4 1.99322 0.00080 0.00044 0.00007 0.00052 1.99374 A5 2.11337 -0.00037 -0.00003 -0.00208 -0.00211 2.11126 A6 2.17659 -0.00043 -0.00041 0.00200 0.00159 2.17818 A7 2.27435 -0.00025 -0.00049 0.00332 0.00282 2.27717 A8 1.98855 0.00028 0.00047 0.00075 0.00121 1.98975 A9 2.01544 -0.00002 0.00010 -0.00329 -0.00321 2.01223 A10 2.32841 -0.00017 -0.00031 0.00825 0.00794 2.33634 A11 1.98732 0.00021 0.00020 -0.00432 -0.00413 1.98319 A12 1.96582 -0.00004 0.00005 -0.00426 -0.00422 1.96161 A13 2.02882 -0.00012 -0.00009 -0.00243 -0.00252 2.02630 A14 2.18445 0.00011 0.00013 0.00437 0.00450 2.18895 A15 2.06911 0.00001 -0.00005 -0.00185 -0.00190 2.06722 A16 2.11306 0.00003 0.00003 0.00136 0.00139 2.11445 A17 2.08162 -0.00001 -0.00001 -0.00031 -0.00034 2.08128 A18 2.08822 -0.00001 0.00000 -0.00084 -0.00086 2.08736 A19 2.09281 -0.00009 -0.00002 -0.00011 -0.00014 2.09267 A20 2.09198 0.00002 0.00000 0.00002 -0.00003 2.09195 A21 2.09817 0.00008 0.00005 0.00035 0.00036 2.09853 A22 2.08596 -0.00006 -0.00003 -0.00060 -0.00065 2.08531 A23 2.09800 0.00002 0.00002 0.00030 0.00027 2.09828 A24 2.09922 0.00004 0.00003 0.00034 0.00034 2.09956 A25 2.11042 0.00009 0.00004 0.00082 0.00086 2.11128 A26 2.09136 0.00006 0.00009 0.00030 0.00039 2.09175 A27 2.08131 -0.00015 -0.00012 -0.00110 -0.00122 2.08009 A28 2.09432 0.00003 0.00004 0.00057 0.00060 2.09492 A29 2.08477 -0.00018 -0.00016 -0.00144 -0.00160 2.08317 A30 2.10407 0.00015 0.00012 0.00090 0.00102 2.10509 A31 2.21466 0.00090 0.00077 -0.00875 -0.00806 2.20660 A32 2.02809 -0.00044 -0.00039 0.00410 0.00363 2.03172 A33 2.04038 -0.00046 -0.00038 0.00442 0.00395 2.04433 A34 2.07025 -0.00043 -0.00026 0.00355 0.00330 2.07355 A35 2.14469 0.00057 0.00035 -0.00527 -0.00491 2.13979 A36 2.06824 -0.00014 -0.00010 0.00171 0.00160 2.06984 A37 2.10987 0.00015 0.00010 -0.00134 -0.00127 2.10859 A38 2.07906 -0.00008 -0.00004 0.00100 0.00096 2.08002 A39 2.09425 -0.00007 -0.00006 0.00030 0.00025 2.09450 A40 2.09517 -0.00004 -0.00003 0.00022 0.00017 2.09534 A41 2.09179 -0.00002 -0.00005 -0.00038 -0.00043 2.09136 A42 2.09623 0.00006 0.00008 0.00016 0.00024 2.09648 A43 2.08814 -0.00006 -0.00005 0.00034 0.00029 2.08842 A44 2.09823 0.00002 0.00003 -0.00030 -0.00028 2.09795 A45 2.09680 0.00004 0.00002 -0.00008 -0.00008 2.09672 A46 2.10119 0.00004 0.00004 -0.00058 -0.00053 2.10066 A47 2.09298 0.00003 0.00003 0.00051 0.00053 2.09351 A48 2.08899 -0.00007 -0.00008 0.00001 -0.00009 2.08891 A49 2.10370 0.00005 0.00003 -0.00054 -0.00056 2.10314 A50 2.09381 0.00015 0.00016 -0.00252 -0.00241 2.09139 A51 2.08557 -0.00020 -0.00019 0.00278 0.00254 2.08811 D1 -3.10290 -0.00017 0.00053 0.08187 0.08240 -3.02050 D2 0.03675 -0.00021 0.00047 0.07965 0.08012 0.11688 D3 0.03448 -0.00008 0.00032 0.08355 0.08387 0.11835 D4 -3.10905 -0.00012 0.00026 0.08133 0.08159 -3.02746 D5 3.13079 -0.00001 0.00001 -0.00695 -0.00694 3.12384 D6 -0.02237 -0.00022 0.00005 -0.03167 -0.03163 -0.05400 D7 -0.00644 -0.00010 0.00023 -0.00870 -0.00847 -0.01491 D8 3.12358 -0.00031 0.00027 -0.03343 -0.03315 3.09043 D9 2.62977 0.00001 -0.00109 0.01374 0.01265 2.64243 D10 -0.39973 -0.00013 -0.00198 0.00502 0.00303 -0.39670 D11 -0.50979 0.00004 -0.00103 0.01605 0.01503 -0.49476 D12 2.74388 -0.00010 -0.00192 0.00734 0.00541 2.74930 D13 0.03431 -0.00011 -0.00128 -0.00810 -0.00938 0.02493 D14 -3.03979 -0.00001 -0.00006 -0.00116 -0.00121 -3.04100 D15 3.06241 0.00005 -0.00036 0.00094 0.00057 3.06299 D16 -0.01169 0.00015 0.00087 0.00788 0.00874 -0.00294 D17 -2.66843 0.00006 0.00270 -0.04468 -0.04198 -2.71041 D18 0.51701 0.00008 0.00280 -0.04719 -0.04440 0.47261 D19 0.40629 -0.00003 0.00149 -0.05157 -0.05008 0.35622 D20 -2.69146 -0.00001 0.00159 -0.05408 -0.05250 -2.74395 D21 3.14017 0.00000 0.00021 0.00270 0.00292 -3.14010 D22 0.02412 -0.00005 -0.00063 -0.00705 -0.00768 0.01644 D23 -0.04222 -0.00001 0.00012 0.00521 0.00533 -0.03689 D24 3.12491 -0.00007 -0.00072 -0.00455 -0.00527 3.11964 D25 3.13122 -0.00005 -0.00044 -0.00207 -0.00251 3.12872 D26 -0.01826 -0.00003 -0.00005 0.00263 0.00258 -0.01569 D27 0.03440 -0.00002 -0.00034 -0.00463 -0.00497 0.02943 D28 -3.11509 0.00000 0.00005 0.00007 0.00012 -3.11497 D29 0.02882 0.00002 -0.00023 -0.00621 -0.00644 0.02238 D30 -3.13538 0.00010 0.00099 0.00705 0.00804 -3.12734 D31 -3.13841 0.00007 0.00061 0.00359 0.00421 -3.13420 D32 -0.01942 0.00016 0.00183 0.01685 0.01868 -0.00074 D33 -0.00711 0.00001 0.00055 0.00656 0.00711 0.00000 D34 3.13798 -0.00010 -0.00080 -0.00557 -0.00637 3.13161 D35 -3.12602 -0.00007 -0.00067 -0.00674 -0.00742 -3.13344 D36 0.01907 -0.00019 -0.00202 -0.01887 -0.02089 -0.00182 D37 -0.00027 -0.00004 -0.00077 -0.00608 -0.00686 -0.00713 D38 3.12690 -0.00005 -0.00043 -0.00414 -0.00457 3.12233 D39 3.13783 0.00007 0.00057 0.00606 0.00663 -3.13873 D40 -0.01819 0.00006 0.00092 0.00799 0.00891 -0.00928 D41 -0.01377 0.00005 0.00067 0.00513 0.00580 -0.00797 D42 3.13580 0.00003 0.00028 0.00039 0.00067 3.13647 D43 -3.14103 0.00005 0.00033 0.00319 0.00352 -3.13750 D44 0.00855 0.00003 -0.00006 -0.00155 -0.00161 0.00693 D45 2.93293 -0.00022 0.00883 -0.22422 -0.21539 2.71754 D46 -0.20825 -0.00027 0.00873 -0.22610 -0.21738 -0.42562 D47 -0.19702 -0.00001 0.00879 -0.19934 -0.19055 -0.38757 D48 2.94498 -0.00006 0.00868 -0.20122 -0.19253 2.75245 D49 -3.12856 0.00002 -0.00043 0.01539 0.01497 -3.11360 D50 0.00778 -0.00001 -0.00031 0.00770 0.00739 0.01517 D51 0.01263 0.00006 -0.00033 0.01719 0.01687 0.02950 D52 -3.13421 0.00004 -0.00020 0.00950 0.00930 -3.12492 D53 3.12989 -0.00002 0.00036 -0.01414 -0.01379 3.11610 D54 -0.02737 -0.00011 0.00074 -0.03452 -0.03377 -0.06113 D55 -0.01129 -0.00007 0.00025 -0.01602 -0.01577 -0.02706 D56 3.11464 -0.00016 0.00063 -0.03640 -0.03575 3.07889 D57 -0.00572 -0.00002 0.00017 -0.00751 -0.00733 -0.01305 D58 3.13788 -0.00001 0.00014 -0.00477 -0.00463 3.13325 D59 3.14117 0.00001 0.00005 0.00025 0.00030 3.14147 D60 0.00158 0.00001 0.00001 0.00299 0.00300 0.00459 D61 -0.00275 -0.00002 0.00006 -0.00364 -0.00357 -0.00633 D62 -3.13783 0.00002 -0.00014 0.00442 0.00429 -3.13355 D63 3.13683 -0.00002 0.00010 -0.00638 -0.00628 3.13055 D64 0.00175 0.00001 -0.00010 0.00167 0.00158 0.00333 D65 0.00406 0.00001 -0.00014 0.00476 0.00463 0.00869 D66 -3.13094 0.00006 -0.00029 0.01402 0.01373 -3.11720 D67 3.13915 -0.00003 0.00006 -0.00329 -0.00323 3.13592 D68 0.00415 0.00002 -0.00010 0.00597 0.00588 0.01003 D69 0.00308 0.00003 -0.00002 0.00523 0.00520 0.00828 D70 -3.12292 0.00012 -0.00040 0.02556 0.02518 -3.09774 D71 3.13810 -0.00002 0.00014 -0.00401 -0.00388 3.13421 D72 0.01209 0.00007 -0.00024 0.01633 0.01610 0.02819 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.483326 0.001800 NO RMS Displacement 0.114238 0.001200 NO Predicted change in Energy=-1.091765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020224 -0.530727 -0.088296 2 6 0 0.056916 -0.953926 1.335872 3 6 0 1.385115 -0.825383 1.973239 4 6 0 1.723183 -0.606351 3.271102 5 6 0 0.953203 -0.444058 4.507773 6 6 0 1.583104 0.281987 5.540211 7 6 0 0.947988 0.497560 6.759755 8 6 0 -0.324695 -0.032319 6.985368 9 6 0 -0.947778 -0.775373 5.980474 10 6 0 -0.321507 -0.988753 4.752518 11 1 0 -0.807485 -1.569294 3.979755 12 1 0 -1.930856 -1.205799 6.156157 13 1 0 -0.821878 0.125044 7.939664 14 1 0 1.447707 1.071627 7.536401 15 1 0 2.578071 0.691486 5.372175 16 1 0 2.794336 -0.459818 3.425683 17 1 0 2.216486 -0.822751 1.268767 18 8 0 -0.963273 -1.368855 1.904330 19 6 0 -1.155342 -0.464413 -0.748058 20 6 0 -1.349659 -0.047921 -2.135657 21 6 0 -2.486485 -0.502338 -2.826355 22 6 0 -2.696233 -0.158155 -4.160823 23 6 0 -1.779715 0.660310 -4.824374 24 6 0 -0.656831 1.137523 -4.141058 25 6 0 -0.444334 0.792305 -2.808547 26 1 0 0.410733 1.202928 -2.276269 27 1 0 0.047926 1.793588 -4.646374 28 1 0 -1.944759 0.936376 -5.862925 29 1 0 -3.577199 -0.524986 -4.681871 30 1 0 -3.201498 -1.140312 -2.309824 31 1 0 -2.040474 -0.784563 -0.195987 32 1 0 0.959398 -0.276704 -0.575195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486169 0.000000 3 C 2.489915 1.478808 0.000000 4 C 3.767140 2.577279 1.358938 0.000000 5 C 4.690608 3.335304 2.599196 1.465798 0.000000 6 C 5.897727 4.640387 3.740155 2.440824 1.410618 7 C 6.986696 5.685009 4.985178 3.740354 2.440921 8 C 7.099584 5.736880 5.354796 4.280081 2.817984 9 C 6.150353 4.755378 4.637114 3.808320 2.427417 10 C 4.874428 3.437715 3.265523 2.553739 1.407650 11 H 4.279341 2.848857 3.063823 2.798881 2.155223 12 H 6.576900 5.220136 5.351372 4.694133 3.408111 13 H 8.098599 6.748816 6.432134 5.367284 3.905466 14 H 7.920937 6.669612 5.878039 4.591762 3.422634 15 H 6.152489 5.035409 3.908554 2.613373 2.162601 16 H 4.477586 3.479213 2.056486 1.092125 2.135635 17 H 2.598166 2.164591 1.089709 2.073529 3.497206 18 O 2.374928 1.239394 2.411439 3.109103 3.362446 19 C 1.349681 2.460073 3.740278 4.945675 5.663050 20 C 2.510252 3.853675 4.996645 6.243976 7.042390 21 C 3.712326 4.898669 6.174929 7.410203 8.100882 22 C 4.909524 6.198930 7.397926 8.658269 9.409818 23 C 5.204689 6.627790 7.644016 8.911311 9.786595 24 C 4.434674 5.905959 6.738484 7.977823 8.938449 25 C 3.060391 4.525128 5.369290 6.604279 7.550513 26 H 2.818738 4.221939 4.808512 5.980747 7.002147 27 H 5.116570 6.583022 7.243367 8.441126 9.467048 28 H 6.273746 7.707310 8.694672 9.963145 10.856112 29 H 5.834588 7.043012 8.306943 9.557743 10.246007 30 H 3.960590 4.893169 6.283378 7.462194 8.014109 31 H 2.079063 2.602752 4.054857 5.120310 5.586001 32 H 1.087955 2.219297 2.641363 3.935230 5.085726 6 7 8 9 10 6 C 0.000000 7 C 1.391809 0.000000 8 C 2.413910 1.396923 0.000000 9 C 2.777986 2.412792 1.396486 0.000000 10 C 2.421318 2.801739 2.429073 1.394856 0.000000 11 H 3.402526 3.883551 3.410145 2.157051 1.081834 12 H 3.865335 3.399045 2.155087 1.087462 2.146466 13 H 3.400874 2.159485 1.087490 2.159867 3.413036 14 H 2.150962 1.087406 2.159570 3.401568 3.889124 15 H 1.088983 2.149455 3.398873 3.866952 3.408039 16 H 2.547271 3.929582 4.752101 4.542021 3.427643 17 H 4.457225 5.788201 6.305705 5.675826 4.313408 18 O 4.735921 5.541803 5.292547 4.119152 2.944234 19 C 6.899169 7.855995 7.789901 6.738911 5.588073 20 C 8.223678 9.203537 9.178447 8.158571 7.027746 21 C 9.336817 10.231760 10.058040 8.944406 7.897028 22 C 10.612093 11.531233 11.396385 10.309411 9.261580 23 C 10.903041 11.902055 11.919179 10.931517 9.826630 24 C 9.973776 11.036880 11.192684 10.304815 9.150365 25 C 8.606549 9.673565 9.829298 8.941922 7.768974 26 H 7.957383 9.079423 9.372545 8.598432 7.398884 27 H 10.411927 11.514755 11.780076 10.978201 9.809030 28 H 11.954311 12.957338 12.986209 12.007921 10.910028 29 H 11.479151 12.346406 12.122127 10.984633 9.991112 30 H 9.302602 10.107331 9.793071 8.598923 7.628499 31 H 6.868174 7.678352 7.421700 6.272379 5.242542 32 H 6.172466 7.375711 7.672726 6.845640 5.525600 11 12 13 14 15 11 H 0.000000 12 H 2.476048 0.000000 13 H 4.307187 2.486337 0.000000 14 H 4.970924 4.301911 2.491918 0.000000 15 H 4.302551 4.954265 4.297965 2.471054 0.000000 16 H 3.809337 5.508123 5.813354 4.588762 2.271806 17 H 4.129309 6.421351 7.391268 6.592642 4.388806 18 O 2.090893 4.363580 6.219082 6.594619 5.367687 19 C 4.867647 6.987078 8.714079 8.818591 7.261661 20 C 6.325092 8.392416 10.090617 10.130515 8.505370 21 C 7.090880 9.027131 10.911997 11.195622 9.710347 22 C 8.475122 10.398242 12.248069 12.470351 10.927864 23 C 9.133951 11.138998 12.811113 12.781792 11.088773 24 C 8.561376 10.637054 12.124198 11.865768 10.058087 25 C 7.196532 9.304197 10.775519 10.520256 8.721772 26 H 6.950332 9.076938 10.346325 9.868184 7.966029 27 H 9.297893 11.384488 12.725916 12.284161 10.391707 28 H 10.220085 12.208499 13.871935 13.822773 12.113770 29 H 9.153451 10.983478 12.935126 13.307330 11.851202 30 H 6.743451 8.561054 10.597911 11.111073 9.786317 31 H 4.424126 6.367039 8.276543 8.683471 7.383366 32 H 5.053735 7.384300 8.708454 8.237380 6.239287 16 17 18 19 20 16 H 0.000000 17 H 2.262282 0.000000 18 O 4.154575 3.288318 0.000000 19 C 5.746312 3.945277 2.808927 0.000000 20 C 6.947723 4.990776 4.267980 1.461730 0.000000 21 C 8.183940 6.244247 5.044840 2.468339 1.405679 22 C 9.369762 7.352343 6.423008 3.757007 2.434484 23 C 9.499478 7.436092 7.075278 4.274482 2.813493 24 C 8.468626 6.431549 6.551530 3.785123 2.430415 25 C 7.135995 5.129606 5.210674 2.516046 1.406547 26 H 6.399887 4.464459 5.096996 2.751008 2.164110 27 H 8.819224 6.821787 7.344065 4.662970 3.412931 28 H 10.520771 8.442246 8.161352 5.361647 3.900707 29 H 10.311797 8.310568 7.136020 4.619951 3.416539 30 H 8.325212 6.500901 4.777131 2.661336 2.157073 31 H 6.049574 4.502074 2.431685 1.091209 2.186821 32 H 4.405401 2.297528 3.322274 2.130080 2.796270 21 22 23 24 25 21 C 0.000000 22 C 1.394009 0.000000 23 C 2.417304 1.396492 0.000000 24 C 2.786615 2.416264 1.398400 0.000000 25 C 2.418016 2.793398 2.421616 1.392808 0.000000 26 H 3.406523 3.880377 3.403724 2.149746 1.087690 27 H 3.873886 3.402274 2.157840 1.087405 2.149999 28 H 3.403546 2.158672 1.087217 2.159641 3.406062 29 H 2.152466 1.087271 2.157820 3.403670 3.880650 30 H 1.088604 2.155486 3.403920 3.875213 3.403776 31 H 2.682799 4.067227 4.855679 4.601354 3.443784 32 H 4.122226 5.121955 5.141620 4.162644 2.846244 26 27 28 29 30 26 H 0.000000 27 H 2.469394 0.000000 28 H 4.299244 2.487087 0.000000 29 H 4.967516 4.303322 2.489042 0.000000 30 H 4.305823 4.962458 4.303086 2.479190 0.000000 31 H 3.779697 5.551056 5.923258 4.748901 2.437795 32 H 2.320344 4.657401 6.153518 6.124308 4.589969 31 32 31 H 0.000000 32 H 3.066097 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139388 0.507970 0.535706 2 6 0 -0.280020 0.141703 0.780304 3 6 0 -1.182778 1.298786 0.962128 4 6 0 -2.508803 1.433194 0.696977 5 6 0 -3.537404 0.527854 0.176494 6 6 0 -4.639949 1.139470 -0.456091 7 6 0 -5.678215 0.379472 -0.986693 8 6 0 -5.650876 -1.012548 -0.872996 9 6 0 -4.577604 -1.628231 -0.225543 10 6 0 -3.529095 -0.874215 0.301442 11 1 0 -2.702774 -1.356825 0.806068 12 1 0 -4.559037 -2.710182 -0.117795 13 1 0 -6.463909 -1.610880 -1.277483 14 1 0 -6.511669 0.872197 -1.481697 15 1 0 -4.669719 2.224695 -0.541445 16 1 0 -2.884198 2.447987 0.845335 17 1 0 -0.676936 2.209993 1.280390 18 8 0 -0.635267 -1.045143 0.816283 19 6 0 2.041652 -0.443129 0.214821 20 6 0 3.459327 -0.232996 -0.072749 21 6 0 4.354252 -1.300376 0.116310 22 6 0 5.719474 -1.136774 -0.113181 23 6 0 6.212451 0.094167 -0.551300 24 6 0 5.329022 1.156874 -0.765148 25 6 0 3.965053 0.995897 -0.533656 26 1 0 3.283332 1.817221 -0.742827 27 1 0 5.704792 2.110588 -1.128020 28 1 0 7.275787 0.222299 -0.738221 29 1 0 6.398328 -1.971099 0.045617 30 1 0 3.970795 -2.260301 0.457722 31 1 0 1.678292 -1.471973 0.201180 32 1 0 1.423797 1.554708 0.619968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4622796 0.1298156 0.1244554 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.8794159238 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.016687 -0.000556 -0.000713 Ang= -1.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744585763 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433975890 words. Actual scratch disk usage= 1419618386 words. GetIJB would need an additional 58467936 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175399683D+00 E2= -0.3121872722D+00 alpha-beta T2 = 0.6122778227D+00 E2= -0.1696386990D+01 beta-beta T2 = 0.1175399683D+00 E2= -0.3121872722D+00 ANorm= 0.1359175397D+01 E2 = -0.2320761534D+01 EUMP2 = -0.72906534729750D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=8.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=9.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.33D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=5.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.69D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=6.05D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.07D-07 Max=2.55D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.55D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.58D-08 Max=4.91D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.05D-09 Max=1.78D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.12D-09 Max=3.85D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.75D-10 Max=2.65D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.48D-10 Max=7.66D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.32D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.56D-11 Max=3.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142697 0.000381031 -0.000032017 2 6 0.000162509 -0.000587757 -0.000517587 3 6 0.000096894 0.000004623 0.000489774 4 6 0.000311084 0.000240041 -0.000279721 5 6 -0.000255568 -0.000131888 0.000435615 6 6 0.000074351 -0.000133678 -0.000292743 7 6 -0.000171910 0.000307233 -0.000060043 8 6 0.000029092 -0.000216545 0.000057574 9 6 0.000151350 0.000016336 -0.000076765 10 6 0.000184908 0.000203944 0.000216207 11 1 -0.000101667 -0.000214705 -0.000235136 12 1 -0.000113821 -0.000002200 -0.000027767 13 1 -0.000044005 0.000071068 0.000001616 14 1 0.000098960 -0.000082750 0.000081671 15 1 0.000003703 0.000081902 -0.000040743 16 1 0.000101765 -0.000259529 0.000090858 17 1 -0.000119236 -0.000043981 0.000099553 18 8 0.000004499 0.000533948 0.000057130 19 6 -0.000393212 -0.000773306 0.000069591 20 6 0.000149289 0.000127095 -0.000377095 21 6 -0.000119931 -0.000042353 -0.000137886 22 6 0.000048071 -0.000018459 0.000197455 23 6 0.000278498 0.000183071 0.000145512 24 6 -0.000381169 0.000044041 -0.000328770 25 6 0.000152962 -0.000030078 0.000385765 26 1 0.000230780 -0.000458424 0.000262181 27 1 0.000056028 0.000022868 -0.000041778 28 1 0.000013708 -0.000029099 -0.000062930 29 1 -0.000064395 -0.000024711 -0.000038528 30 1 -0.000010178 -0.000052986 0.000001977 31 1 0.000017431 0.000095826 0.000168463 32 1 -0.000248090 0.000789423 -0.000211434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789423 RMS 0.000234059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685847 RMS 0.000266155 Search for a local minimum. Step number 37 out of a maximum of 166 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 28 32 33 35 36 37 DE= 1.04D-04 DEPred=-1.09D-04 R=-9.55D-01 Trust test=-9.55D-01 RLast= 4.61D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00093 0.00180 0.00362 0.00690 Eigenvalues --- 0.01474 0.02024 0.02636 0.02674 0.02742 Eigenvalues --- 0.02754 0.02762 0.02782 0.02790 0.02802 Eigenvalues --- 0.02806 0.02834 0.02836 0.02857 0.02863 Eigenvalues --- 0.02867 0.02872 0.02875 0.02879 0.02899 Eigenvalues --- 0.02994 0.03039 0.03096 0.04443 0.15201 Eigenvalues --- 0.15631 0.15886 0.15945 0.15967 0.15986 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16005 Eigenvalues --- 0.16016 0.16127 0.16156 0.18123 0.21449 Eigenvalues --- 0.21809 0.21989 0.22004 0.22027 0.22231 Eigenvalues --- 0.23014 0.23320 0.23667 0.24613 0.25018 Eigenvalues --- 0.26596 0.33055 0.33133 0.33159 0.33181 Eigenvalues --- 0.33214 0.33223 0.33234 0.33252 0.33262 Eigenvalues --- 0.33321 0.33483 0.33603 0.34422 0.35937 Eigenvalues --- 0.40245 0.45179 0.50065 0.50175 0.50358 Eigenvalues --- 0.50947 0.52959 0.53448 0.54654 0.55337 Eigenvalues --- 0.55497 0.55925 0.56317 0.56551 0.56980 Eigenvalues --- 0.57055 0.57234 0.59465 0.97850 1.05755 Eigenvalue 1 is 1.00D-06 Eigenvector: D12 D11 D10 D20 D9 1 0.44284 0.39501 0.37593 0.34098 0.32810 D18 D19 D17 D13 D15 1 0.27643 0.26039 0.19584 0.16025 0.11210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-4.01253069D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19219 1.35376 -0.54595 Iteration 1 RMS(Cart)= 0.09021289 RMS(Int)= 0.00429400 Iteration 2 RMS(Cart)= 0.00675995 RMS(Int)= 0.00002265 Iteration 3 RMS(Cart)= 0.00007164 RMS(Int)= 0.00001249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80845 0.00007 -0.00081 0.00103 0.00022 2.80867 R2 2.55053 -0.00015 0.00065 0.00010 0.00075 2.55127 R3 2.05594 0.00006 -0.00048 -0.00071 -0.00118 2.05475 R4 2.79454 0.00041 0.00190 -0.00032 0.00158 2.79613 R5 2.34211 -0.00016 -0.00011 -0.00019 -0.00030 2.34181 R6 2.56802 -0.00008 -0.00144 0.00007 -0.00137 2.56665 R7 2.05925 -0.00016 0.00009 0.00019 0.00027 2.05953 R8 2.76996 0.00011 0.00169 0.00086 0.00255 2.77251 R9 2.06382 0.00008 0.00011 0.00021 0.00032 2.06414 R10 2.66568 -0.00020 -0.00106 0.00084 -0.00022 2.66546 R11 2.66007 -0.00015 -0.00087 0.00021 -0.00066 2.65941 R12 2.63014 0.00011 0.00033 -0.00075 -0.00042 2.62972 R13 2.05788 0.00004 0.00013 0.00017 0.00030 2.05818 R14 2.63980 0.00010 0.00021 0.00021 0.00043 2.64023 R15 2.05490 0.00006 0.00019 0.00019 0.00038 2.05528 R16 2.63898 0.00003 -0.00015 -0.00096 -0.00111 2.63787 R17 2.05506 0.00003 0.00011 0.00019 0.00030 2.05536 R18 2.63590 -0.00010 0.00014 0.00032 0.00046 2.63635 R19 2.05500 0.00010 0.00021 0.00034 0.00055 2.05555 R20 2.04437 0.00033 0.00026 -0.00025 0.00001 2.04438 R21 2.76227 -0.00013 -0.00046 0.00136 0.00091 2.76317 R22 2.06209 0.00004 0.00016 -0.00010 0.00005 2.06214 R23 2.65635 0.00002 0.00054 -0.00058 -0.00004 2.65631 R24 2.65799 -0.00034 0.00088 -0.00053 0.00035 2.65834 R25 2.63430 -0.00006 -0.00007 -0.00008 -0.00015 2.63415 R26 2.05716 0.00004 0.00011 0.00009 0.00020 2.05737 R27 2.63899 0.00023 -0.00056 -0.00021 -0.00077 2.63822 R28 2.05464 0.00008 0.00018 0.00021 0.00040 2.05504 R29 2.64259 -0.00020 0.00029 -0.00057 -0.00028 2.64231 R30 2.05454 0.00005 0.00016 0.00021 0.00037 2.05491 R31 2.63203 0.00024 -0.00075 -0.00001 -0.00076 2.63127 R32 2.05490 0.00007 0.00020 0.00028 0.00048 2.05538 R33 2.05544 0.00014 -0.00026 -0.00033 -0.00059 2.05485 A1 2.09894 0.00042 -0.00120 0.00166 0.00046 2.09940 A2 2.06467 0.00026 -0.00304 -0.00134 -0.00437 2.06030 A3 2.11957 -0.00068 0.00423 -0.00031 0.00391 2.12348 A4 1.99374 0.00058 0.00187 0.00059 0.00241 1.99615 A5 2.11126 -0.00031 0.00155 -0.00096 0.00055 2.11181 A6 2.17818 -0.00027 -0.00341 0.00043 -0.00302 2.17516 A7 2.27717 0.00021 -0.00479 0.00565 0.00084 2.27801 A8 1.98975 -0.00011 0.00146 -0.00388 -0.00244 1.98731 A9 2.01223 -0.00010 0.00308 -0.00093 0.00214 2.01437 A10 2.33634 -0.00028 -0.00799 0.00572 -0.00231 2.33403 A11 1.98319 0.00017 0.00438 -0.00263 0.00171 1.98490 A12 1.96161 0.00011 0.00366 -0.00381 -0.00019 1.96142 A13 2.02630 -0.00009 0.00157 -0.00700 -0.00547 2.02083 A14 2.18895 -0.00007 -0.00296 0.00817 0.00518 2.19413 A15 2.06722 0.00016 0.00130 -0.00055 0.00073 2.06794 A16 2.11445 -0.00008 -0.00096 0.00057 -0.00038 2.11407 A17 2.08128 0.00003 0.00021 0.00029 0.00049 2.08177 A18 2.08736 0.00005 0.00071 -0.00074 -0.00005 2.08730 A19 2.09267 -0.00004 0.00001 0.00022 0.00023 2.09290 A20 2.09195 0.00000 0.00001 -0.00004 -0.00005 2.09190 A21 2.09853 0.00004 -0.00003 -0.00011 -0.00016 2.09838 A22 2.08531 -0.00001 0.00035 -0.00064 -0.00030 2.08500 A23 2.09828 0.00000 -0.00014 0.00025 0.00008 2.09836 A24 2.09956 0.00001 -0.00012 0.00031 0.00017 2.09972 A25 2.11128 -0.00001 -0.00050 0.00102 0.00051 2.11180 A26 2.09175 0.00003 0.00015 -0.00024 -0.00010 2.09165 A27 2.08009 -0.00002 0.00036 -0.00071 -0.00037 2.07973 A28 2.09492 -0.00002 -0.00028 -0.00036 -0.00064 2.09428 A29 2.08317 -0.00002 0.00048 -0.00164 -0.00116 2.08200 A30 2.10509 0.00004 -0.00020 0.00202 0.00181 2.10690 A31 2.20660 -0.00169 0.01046 -0.00219 0.00825 2.21485 A32 2.03172 0.00072 -0.00492 0.00136 -0.00358 2.02815 A33 2.04433 0.00097 -0.00514 0.00097 -0.00419 2.04014 A34 2.07355 0.00089 -0.00399 0.00111 -0.00288 2.07067 A35 2.13979 -0.00121 0.00578 -0.00158 0.00419 2.14397 A36 2.06984 0.00032 -0.00179 0.00048 -0.00130 2.06854 A37 2.10859 -0.00026 0.00156 -0.00055 0.00102 2.10961 A38 2.08002 0.00014 -0.00100 0.00043 -0.00057 2.07945 A39 2.09450 0.00013 -0.00050 0.00011 -0.00039 2.09411 A40 2.09534 0.00004 -0.00030 0.00018 -0.00012 2.09522 A41 2.09136 -0.00002 0.00009 0.00018 0.00027 2.09163 A42 2.09648 -0.00002 0.00021 -0.00036 -0.00014 2.09633 A43 2.08842 0.00007 -0.00047 0.00020 -0.00027 2.08816 A44 2.09795 -0.00004 0.00039 -0.00003 0.00036 2.09831 A45 2.09672 -0.00003 0.00015 -0.00017 -0.00002 2.09670 A46 2.10066 -0.00011 0.00066 -0.00034 0.00032 2.10097 A47 2.09351 0.00005 -0.00025 -0.00023 -0.00048 2.09303 A48 2.08891 0.00006 -0.00033 0.00057 0.00024 2.08915 A49 2.10314 -0.00007 0.00061 0.00002 0.00064 2.10378 A50 2.09139 -0.00035 0.00278 -0.00064 0.00215 2.09355 A51 2.08811 0.00042 -0.00301 0.00061 -0.00239 2.08572 D1 -3.02050 -0.00032 -0.06383 -0.06474 -0.12858 3.13411 D2 0.11688 -0.00044 -0.06230 -0.05067 -0.11296 0.00392 D3 0.11835 -0.00036 -0.06613 -0.06059 -0.12673 -0.00839 D4 -3.02746 -0.00048 -0.06459 -0.04652 -0.11111 -3.13857 D5 3.12384 0.00006 0.00564 0.00274 0.00838 3.13223 D6 -0.05400 0.00030 0.02579 0.00750 0.03329 -0.02071 D7 -0.01491 0.00011 0.00802 -0.00154 0.00648 -0.00843 D8 3.09043 0.00034 0.02817 0.00322 0.03139 3.12182 D9 2.64243 -0.00003 -0.01582 -0.06442 -0.08025 2.56217 D10 -0.39670 -0.00011 -0.01264 -0.07484 -0.08749 -0.48419 D11 -0.49476 0.00009 -0.01743 -0.07911 -0.09653 -0.59130 D12 2.74930 0.00002 -0.01424 -0.08953 -0.10377 2.64553 D13 0.02493 -0.00002 0.00098 -0.03646 -0.03548 -0.01055 D14 -3.04100 -0.00012 0.00069 -0.02280 -0.02211 -3.06312 D15 3.06299 0.00005 -0.00231 -0.02606 -0.02837 3.03462 D16 -0.00294 -0.00005 -0.00261 -0.01240 -0.01501 -0.01795 D17 -2.71041 0.00011 0.04780 -0.00724 0.04055 -2.66986 D18 0.47261 0.00004 0.05024 -0.02521 0.02502 0.49763 D19 0.35622 0.00021 0.04812 -0.02074 0.02738 0.38360 D20 -2.74395 0.00014 0.05056 -0.03871 0.01185 -2.73210 D21 -3.14010 -0.00006 -0.00129 -0.00702 -0.00827 3.13482 D22 0.01644 -0.00001 0.00295 -0.01606 -0.01308 0.00336 D23 -0.03689 0.00000 -0.00367 0.00987 0.00620 -0.03069 D24 3.11964 0.00005 0.00057 0.00083 0.00139 3.12103 D25 3.12872 0.00005 -0.00023 0.01012 0.00993 3.13865 D26 -0.01569 0.00006 -0.00234 0.01387 0.01156 -0.00413 D27 0.02943 -0.00001 0.00226 -0.00810 -0.00584 0.02359 D28 -3.11497 -0.00001 0.00015 -0.00435 -0.00422 -3.11919 D29 0.02238 0.00003 0.00402 -0.00934 -0.00532 0.01706 D30 -3.12734 -0.00004 -0.00141 0.00085 -0.00056 -3.12790 D31 -3.13420 -0.00002 -0.00025 -0.00025 -0.00048 -3.13469 D32 -0.00074 -0.00009 -0.00567 0.00994 0.00428 0.00353 D33 0.00000 -0.00005 -0.00293 0.00688 0.00395 0.00395 D34 3.13161 0.00001 0.00104 -0.00207 -0.00104 3.13057 D35 -3.13344 0.00003 0.00253 -0.00336 -0.00083 -3.13426 D36 -0.00182 0.00009 0.00649 -0.01231 -0.00582 -0.00764 D37 -0.00713 0.00003 0.00156 -0.00526 -0.00370 -0.01083 D38 3.12233 0.00006 0.00147 0.00183 0.00331 3.12564 D39 -3.13873 -0.00003 -0.00240 0.00370 0.00129 -3.13744 D40 -0.00928 -0.00001 -0.00249 0.01079 0.00830 -0.00097 D41 -0.00797 0.00000 -0.00124 0.00596 0.00473 -0.00324 D42 3.13647 -0.00001 0.00090 0.00217 0.00308 3.13955 D43 -3.13750 -0.00002 -0.00115 -0.00109 -0.00224 -3.13975 D44 0.00693 -0.00003 0.00099 -0.00488 -0.00388 0.00305 D45 2.71754 0.00040 0.21940 -0.02442 0.19498 2.91252 D46 -0.42562 0.00046 0.22045 -0.02425 0.19620 -0.22943 D47 -0.38757 0.00017 0.19912 -0.02921 0.16991 -0.21766 D48 2.75245 0.00023 0.20017 -0.02905 0.17112 2.92357 D49 -3.11360 -0.00005 -0.01430 0.00086 -0.01343 -3.12703 D50 0.01517 -0.00001 -0.00756 0.00066 -0.00689 0.00828 D51 0.02950 -0.00010 -0.01531 0.00071 -0.01460 0.01490 D52 -3.12492 -0.00006 -0.00856 0.00051 -0.00806 -3.13297 D53 3.11610 0.00005 0.01298 -0.00067 0.01232 3.12842 D54 -0.06113 0.00020 0.03106 -0.00122 0.02983 -0.03130 D55 -0.02706 0.00010 0.01403 -0.00050 0.01353 -0.01353 D56 3.07889 0.00025 0.03210 -0.00106 0.03104 3.10994 D57 -0.01305 0.00003 0.00681 -0.00045 0.00636 -0.00669 D58 3.13325 0.00003 0.00444 -0.00025 0.00419 3.13743 D59 3.14147 0.00000 0.00002 -0.00025 -0.00023 3.14124 D60 0.00459 -0.00001 -0.00236 -0.00005 -0.00241 0.00218 D61 -0.00633 0.00003 0.00319 -0.00002 0.00317 -0.00316 D62 -3.13355 -0.00004 -0.00416 -0.00014 -0.00430 -3.13785 D63 3.13055 0.00004 0.00558 -0.00022 0.00535 3.13590 D64 0.00333 -0.00003 -0.00178 -0.00034 -0.00212 0.00120 D65 0.00869 -0.00003 -0.00444 0.00023 -0.00420 0.00449 D66 -3.11720 -0.00010 -0.01260 0.00041 -0.01219 -3.12939 D67 3.13592 0.00005 0.00291 0.00035 0.00327 3.13919 D68 0.01003 -0.00003 -0.00525 0.00053 -0.00472 0.00531 D69 0.00828 -0.00005 -0.00431 0.00003 -0.00428 0.00400 D70 -3.09774 -0.00018 -0.02240 0.00061 -0.02180 -3.11954 D71 3.13421 0.00002 0.00383 -0.00016 0.00368 3.13790 D72 0.02819 -0.00011 -0.01426 0.00042 -0.01384 0.01435 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.493406 0.001800 NO RMS Displacement 0.088949 0.001200 NO Predicted change in Energy=-2.107777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040919 -0.497473 -0.062359 2 6 0 0.096512 -1.019288 1.328202 3 6 0 1.417595 -0.880618 1.980018 4 6 0 1.741114 -0.659392 3.280454 5 6 0 0.953135 -0.466280 4.502877 6 6 0 1.570063 0.296285 5.516487 7 6 0 0.919296 0.554929 6.719033 8 6 0 -0.359107 0.038377 6.944612 9 6 0 -0.969508 -0.738567 5.958559 10 6 0 -0.327613 -0.996002 4.746951 11 1 0 -0.804127 -1.600328 3.986620 12 1 0 -1.958517 -1.156213 6.133598 13 1 0 -0.868228 0.228787 7.886697 14 1 0 1.409313 1.156145 7.481468 15 1 0 2.569163 0.696151 5.348732 16 1 0 2.811861 -0.526348 3.450478 17 1 0 2.255265 -0.878915 1.282819 18 8 0 -0.899525 -1.532466 1.857597 19 6 0 -1.105137 -0.571623 -0.772122 20 6 0 -1.324377 -0.097128 -2.137715 21 6 0 -2.487784 -0.503861 -2.813681 22 6 0 -2.734932 -0.093354 -4.122669 23 6 0 -1.825579 0.739166 -4.777683 24 6 0 -0.670195 1.160382 -4.112275 25 6 0 -0.421151 0.749899 -2.805265 26 1 0 0.471421 1.102603 -2.294080 27 1 0 0.035685 1.818206 -4.614272 28 1 0 -2.017218 1.063967 -5.797608 29 1 0 -3.638590 -0.421219 -4.631119 30 1 0 -3.197792 -1.152824 -2.303752 31 1 0 -1.951554 -1.045662 -0.272458 32 1 0 0.943981 -0.059396 -0.480511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486285 0.000000 3 C 2.492657 1.479646 0.000000 4 C 3.753836 2.577893 1.358212 0.000000 5 C 4.655587 3.334394 2.598502 1.467147 0.000000 6 C 5.838823 4.630747 3.730276 2.437707 1.410500 7 C 6.918553 5.675931 4.976681 3.738152 2.440360 8 C 7.038807 5.733263 5.352422 4.280638 2.817575 9 C 6.109873 4.759770 4.641899 3.811297 2.426872 10 C 4.849104 3.445035 3.273374 2.558036 1.407300 11 H 4.280727 2.866347 3.079039 2.803976 2.154195 12 H 6.543819 5.228166 5.359693 4.698354 3.407782 13 H 8.033773 6.745538 6.429979 5.367961 3.905218 14 H 7.843231 6.657224 5.866380 4.588548 3.422333 15 H 6.090703 5.022091 3.893655 2.607860 2.162929 16 H 4.474257 3.481403 2.057119 1.092295 2.136823 17 H 2.618841 2.163788 1.089854 2.074389 3.497797 18 O 2.375264 1.239234 2.410174 3.124061 3.400972 19 C 1.350076 2.460838 3.746188 4.953001 5.663320 20 C 2.516230 3.857705 5.008791 6.250595 7.029993 21 C 3.736864 4.909119 6.194633 7.419316 8.085379 22 C 4.935056 6.211797 7.423345 8.669580 9.388341 23 C 5.219901 6.638406 7.668663 8.922491 9.762333 24 C 4.433507 5.910803 6.755782 7.986141 8.916394 25 C 3.048439 4.525876 5.379452 6.610407 7.535031 26 H 2.779596 4.214725 4.805864 5.982657 6.992286 27 H 5.107085 6.585444 7.257961 8.448295 9.443675 28 H 6.290238 7.719130 8.721858 9.975281 10.828880 29 H 5.866699 7.058482 8.335657 9.570315 10.223299 30 H 3.992816 4.905238 6.302902 7.471254 8.001984 31 H 2.077161 2.599496 4.056112 5.138890 5.619317 32 H 1.087329 2.216087 2.636839 3.891051 4.999979 6 7 8 9 10 6 C 0.000000 7 C 1.391586 0.000000 8 C 2.414075 1.397149 0.000000 9 C 2.777727 2.412267 1.395898 0.000000 10 C 2.421439 2.801656 2.429125 1.395097 0.000000 11 H 3.402119 3.883478 3.410736 2.158362 1.081840 12 H 3.865417 3.398904 2.154739 1.087753 2.146696 13 H 3.401135 2.159873 1.087651 2.159572 3.413266 14 H 2.150895 1.087605 2.159844 3.401172 3.889245 15 H 1.089145 2.149356 3.399157 3.866846 3.408348 16 H 2.546994 3.928665 4.752150 4.542495 3.428953 17 H 4.446858 5.778680 6.303354 5.681673 4.322636 18 O 4.778145 5.594540 5.351385 4.177686 2.993867 19 C 6.888872 7.841227 7.776673 6.734117 5.589705 20 C 8.192641 9.159761 9.134483 8.129393 7.014281 21 C 9.300433 10.178500 10.002479 8.905754 7.878559 22 C 10.564001 11.459326 11.320186 10.254959 9.234723 23 C 10.848800 11.821284 11.834435 10.871221 9.796599 24 C 9.923632 10.964045 11.118023 10.252673 9.124321 25 C 8.568679 9.620139 9.776003 8.906225 7.751960 26 H 7.928563 9.040837 9.336798 8.577426 7.390447 27 H 10.358708 11.437676 11.701772 10.923931 9.781833 28 H 11.893975 12.866566 12.890514 11.939610 10.875934 29 H 11.428857 12.270009 12.040091 10.925474 9.961984 30 H 9.272998 10.063671 9.747274 8.567535 7.614127 31 H 6.907568 7.725582 7.469748 6.315402 5.275805 32 H 6.040072 7.225748 7.539234 6.751617 5.460818 11 12 13 14 15 11 H 0.000000 12 H 2.477775 0.000000 13 H 4.308176 2.486024 0.000000 14 H 4.971058 4.301864 2.492268 0.000000 15 H 4.302122 4.954508 4.298297 2.470912 0.000000 16 H 3.810020 5.509298 5.813203 4.587679 2.270853 17 H 4.146186 6.431400 7.388804 6.578780 4.371615 18 O 2.132239 4.421223 6.281166 6.647351 5.402459 19 C 4.877957 6.982762 8.698962 8.799396 7.250695 20 C 6.327539 8.362919 10.040077 10.078315 8.475603 21 C 7.090912 8.986628 10.847020 11.132523 9.676659 22 C 8.471100 10.340382 12.157847 12.385152 10.884125 23 C 9.128505 11.075477 12.710765 12.685629 11.039017 24 C 8.557544 10.583209 12.036712 11.778763 10.010975 25 C 7.197218 9.268227 10.713986 10.456219 8.685191 26 H 6.955577 9.057185 10.305651 9.820583 7.935887 27 H 9.293385 11.328757 12.633984 12.191477 10.341131 28 H 10.212794 12.136157 13.757831 13.714352 12.058652 29 H 9.148218 10.919798 12.837178 13.216813 11.806021 30 H 6.745271 8.527877 10.544239 11.059262 9.758945 31 H 4.445671 6.407014 8.328844 8.733083 7.420821 32 H 5.038414 7.305747 8.566057 8.067662 6.098536 16 17 18 19 20 16 H 0.000000 17 H 2.265579 0.000000 18 O 4.162203 3.272644 0.000000 19 C 5.759798 3.950887 2.807298 0.000000 20 C 6.965673 5.012492 4.266523 1.462209 0.000000 21 C 8.205268 6.278414 5.039984 2.466631 1.405659 22 C 9.397178 7.398545 6.418983 3.756479 2.435102 23 C 9.529429 7.483392 7.074238 4.275713 2.814254 24 C 8.494999 6.467155 6.553122 3.787564 2.430674 25 C 7.156500 5.150599 5.213475 2.519509 1.406732 26 H 6.413352 4.461246 5.104852 2.757702 2.165340 27 H 8.845580 6.853954 7.347566 4.666356 3.413445 28 H 10.553492 8.494783 8.160445 5.363073 3.901664 29 H 10.340772 8.361917 7.130272 4.618751 3.417261 30 H 8.343834 6.532561 4.768961 2.657611 2.156791 31 H 6.067954 4.488208 2.425052 1.091238 2.184548 32 H 4.377179 2.345295 3.321928 2.132204 2.809483 21 22 23 24 25 21 C 0.000000 22 C 1.393932 0.000000 23 C 2.416803 1.396087 0.000000 24 C 2.785620 2.415595 1.398249 0.000000 25 C 2.417221 2.792886 2.421356 1.392406 0.000000 26 H 3.406994 3.880045 3.402437 2.147664 1.087380 27 H 3.873244 3.401772 2.157622 1.087658 2.149997 28 H 3.403430 2.158686 1.087413 2.159655 3.405904 29 H 2.152734 1.087480 2.157541 3.403238 3.880357 30 H 1.088711 2.155266 3.403371 3.874329 3.403176 31 H 2.653094 4.042857 4.847529 4.610066 3.461399 32 H 4.173517 5.176955 5.174345 4.157299 2.814787 26 27 28 29 30 26 H 0.000000 27 H 2.466829 0.000000 28 H 4.297618 2.486678 0.000000 29 H 4.967491 4.302976 2.489040 0.000000 30 H 4.306991 4.961945 4.302899 2.479149 0.000000 31 H 3.817434 5.567963 5.914569 4.715288 2.385529 32 H 2.205128 4.630159 6.188874 6.193417 4.655543 31 32 31 H 0.000000 32 H 3.065963 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109173 0.537783 0.491522 2 6 0 -0.286856 0.166993 0.841748 3 6 0 -1.203324 1.318041 0.998370 4 6 0 -2.528520 1.434559 0.724472 5 6 0 -3.535885 0.517800 0.179231 6 6 0 -4.615543 1.124012 -0.496311 7 6 0 -5.629916 0.358820 -1.063797 8 6 0 -5.598690 -1.033414 -0.950946 9 6 0 -4.548112 -1.643087 -0.263112 10 6 0 -3.522900 -0.884089 0.301830 11 1 0 -2.711829 -1.361211 0.835588 12 1 0 -4.525477 -2.725578 -0.158673 13 1 0 -6.394197 -1.635823 -1.383677 14 1 0 -6.446168 0.847254 -1.591100 15 1 0 -4.648482 2.209292 -0.581852 16 1 0 -2.921162 2.442863 0.873683 17 1 0 -0.707527 2.237199 1.310003 18 8 0 -0.613228 -1.018774 0.993861 19 6 0 2.047379 -0.419249 0.328534 20 6 0 3.452269 -0.220376 -0.024724 21 6 0 4.342680 -1.298280 0.120770 22 6 0 5.694949 -1.155342 -0.185799 23 6 0 6.180600 0.067799 -0.651770 24 6 0 5.303044 1.144508 -0.812059 25 6 0 3.952288 1.003733 -0.504757 26 1 0 3.278669 1.844134 -0.654292 27 1 0 5.674391 2.096132 -1.185573 28 1 0 7.234322 0.181502 -0.895099 29 1 0 6.369725 -1.999318 -0.063343 30 1 0 3.965008 -2.252687 0.483760 31 1 0 1.719401 -1.447717 0.488162 32 1 0 1.343326 1.592887 0.372310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956227 0.1305451 0.1255727 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.7585520622 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005605 0.000380 -0.000657 Ang= 0.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744827052 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10447320D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1432833986 words. Actual scratch disk usage= 1418613186 words. GetIJB would need an additional 58467330 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174779315D+00 E2= -0.3120829916D+00 alpha-beta T2 = 0.6122919335D+00 E2= -0.1696362485D+01 beta-beta T2 = 0.1174779315D+00 E2= -0.3120829916D+00 ANorm= 0.1359134944D+01 E2 = -0.2320528469D+01 EUMP2 = -0.72906535552024D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.46D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-04 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=1.99D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.19D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.93D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.06D-07 Max=2.64D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=1.04D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.01D-09 Max=1.97D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.16D-09 Max=5.75D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.73D-10 Max=2.52D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.61D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.62D-11 Max=3.31D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.96D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.42D-11 Max=3.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139388 -0.000503114 0.000547161 2 6 -0.000742727 0.000294476 -0.000987394 3 6 0.000260554 0.000113931 0.000949409 4 6 0.000200556 0.000039035 -0.000630001 5 6 0.000357134 0.000341882 0.000227052 6 6 0.000034272 -0.000520476 -0.000044096 7 6 -0.000388136 0.000468781 0.000366849 8 6 0.000539114 -0.000100362 0.000417487 9 6 -0.000640095 -0.000269924 -0.000650601 10 6 0.000576987 0.000748349 -0.000481001 11 1 -0.000378802 -0.000820103 -0.000772770 12 1 0.000106903 -0.000042723 -0.000018144 13 1 -0.000018363 0.000089007 -0.000158488 14 1 0.000034700 -0.000167861 0.000025658 15 1 -0.000175329 0.000053169 -0.000062008 16 1 -0.000141807 0.000048675 -0.000053240 17 1 0.000013440 -0.000280131 -0.000063954 18 8 0.000175812 0.000375337 0.001559609 19 6 -0.000121836 0.000613633 -0.000250125 20 6 0.000121105 -0.000281407 0.000608551 21 6 -0.000133771 -0.000049373 -0.000007937 22 6 -0.000212791 -0.000084049 -0.000097586 23 6 -0.000115733 0.000003460 -0.000262696 24 6 0.000279057 0.000079710 0.000020297 25 6 0.000091351 0.000095653 -0.000203570 26 1 -0.000016136 0.000216974 -0.000010088 27 1 -0.000045966 -0.000050443 0.000107127 28 1 -0.000023542 -0.000016038 0.000082775 29 1 0.000053094 0.000007941 0.000058137 30 1 0.000030483 0.000023592 -0.000004301 31 1 0.000115153 -0.000274977 -0.000118983 32 1 0.000304707 -0.000152625 -0.000093127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559609 RMS 0.000367415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004900472 RMS 0.000788747 Search for a local minimum. Step number 38 out of a maximum of 166 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 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 35 36 37 38 DE= -8.22D-06 DEPred=-2.11D-04 R= 3.90D-02 Trust test= 3.90D-02 RLast= 4.89D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00117 0.00254 0.00314 0.00795 Eigenvalues --- 0.01721 0.02343 0.02618 0.02671 0.02745 Eigenvalues --- 0.02754 0.02762 0.02787 0.02793 0.02800 Eigenvalues --- 0.02807 0.02826 0.02835 0.02857 0.02863 Eigenvalues --- 0.02866 0.02872 0.02876 0.02879 0.02896 Eigenvalues --- 0.02969 0.03023 0.03328 0.04494 0.15615 Eigenvalues --- 0.15718 0.15813 0.15945 0.15984 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.16021 0.16099 0.16165 0.20010 0.21151 Eigenvalues --- 0.21657 0.21987 0.22003 0.22026 0.22156 Eigenvalues --- 0.22969 0.23102 0.23418 0.24564 0.24878 Eigenvalues --- 0.26349 0.33051 0.33123 0.33159 0.33179 Eigenvalues --- 0.33214 0.33223 0.33232 0.33250 0.33262 Eigenvalues --- 0.33314 0.33441 0.33594 0.34429 0.35796 Eigenvalues --- 0.40319 0.45833 0.50067 0.50175 0.50367 Eigenvalues --- 0.50951 0.53002 0.53477 0.54542 0.55325 Eigenvalues --- 0.55495 0.55943 0.56323 0.56551 0.56989 Eigenvalues --- 0.57063 0.57229 0.59436 1.00734 1.20221 Eigenvalue 1 is 6.11D-07 Eigenvector: D1 D18 D2 D3 D20 1 -0.31947 -0.30126 -0.29998 -0.28437 -0.27522 D47 D17 D48 D4 D45 1 -0.27192 -0.26750 -0.26656 -0.26489 -0.26110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-1.25878304D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28004 0.21760 -0.07089 0.57325 Iteration 1 RMS(Cart)= 0.16187395 RMS(Int)= 0.00430445 Iteration 2 RMS(Cart)= 0.01378185 RMS(Int)= 0.00002901 Iteration 3 RMS(Cart)= 0.00006759 RMS(Int)= 0.00001866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80867 -0.00049 0.00028 0.00028 0.00056 2.80923 R2 2.55127 0.00001 0.00025 0.00091 0.00116 2.55243 R3 2.05475 0.00023 0.00007 -0.00158 -0.00151 2.05325 R4 2.79613 -0.00011 0.00344 -0.00079 0.00265 2.79877 R5 2.34181 0.00037 -0.00067 -0.00046 -0.00113 2.34068 R6 2.56665 -0.00175 -0.00032 0.00153 0.00121 2.56786 R7 2.05953 0.00005 0.00051 -0.00133 -0.00082 2.05871 R8 2.77251 -0.00101 0.00045 -0.00180 -0.00135 2.77115 R9 2.06414 -0.00014 0.00026 -0.00006 0.00020 2.06434 R10 2.66546 -0.00030 -0.00192 0.00029 -0.00163 2.66382 R11 2.65941 -0.00042 0.00054 0.00063 0.00118 2.66059 R12 2.62972 0.00047 0.00025 -0.00027 -0.00003 2.62968 R13 2.05818 -0.00013 0.00032 -0.00015 0.00018 2.05836 R14 2.64023 0.00011 -0.00115 -0.00046 -0.00162 2.63861 R15 2.05528 -0.00006 0.00049 -0.00022 0.00027 2.05555 R16 2.63787 0.00060 0.00052 -0.00002 0.00050 2.63837 R17 2.05536 -0.00011 0.00047 -0.00025 0.00022 2.05558 R18 2.63635 -0.00032 -0.00070 0.00018 -0.00051 2.63584 R19 2.05555 -0.00008 0.00034 0.00006 0.00040 2.05595 R20 2.04438 0.00117 -0.00075 0.00129 0.00054 2.04492 R21 2.76317 -0.00029 0.00073 0.00152 0.00225 2.76543 R22 2.06214 -0.00002 0.00003 -0.00060 -0.00057 2.06157 R23 2.65631 0.00019 0.00007 -0.00084 -0.00076 2.65555 R24 2.65834 0.00033 -0.00021 0.00030 0.00010 2.65843 R25 2.63415 0.00007 -0.00058 -0.00006 -0.00064 2.63351 R26 2.05737 -0.00004 0.00032 -0.00017 0.00016 2.05752 R27 2.63822 0.00010 0.00013 -0.00022 -0.00009 2.63813 R28 2.05504 -0.00007 0.00049 -0.00010 0.00039 2.05543 R29 2.64231 0.00028 -0.00054 -0.00043 -0.00097 2.64134 R30 2.05491 -0.00008 0.00040 -0.00017 0.00023 2.05515 R31 2.63127 0.00001 0.00006 0.00031 0.00038 2.63164 R32 2.05538 -0.00011 0.00048 -0.00014 0.00034 2.05572 R33 2.05485 0.00005 0.00026 -0.00114 -0.00088 2.05397 A1 2.09940 -0.00010 0.00036 0.00116 0.00149 2.10089 A2 2.06030 -0.00005 0.00308 -0.00106 0.00199 2.06229 A3 2.12348 0.00015 -0.00344 -0.00009 -0.00356 2.11993 A4 1.99615 0.00087 -0.00440 0.00401 -0.00038 1.99577 A5 2.11181 0.00112 0.00083 -0.00266 -0.00181 2.11000 A6 2.17516 -0.00199 0.00361 -0.00139 0.00223 2.17740 A7 2.27801 -0.00393 0.00063 0.00300 0.00366 2.28167 A8 1.98731 0.00185 -0.00140 -0.00182 -0.00318 1.98413 A9 2.01437 0.00209 -0.00045 -0.00048 -0.00089 2.01348 A10 2.33403 -0.00490 -0.00066 0.00328 0.00263 2.33666 A11 1.98490 0.00243 -0.00026 -0.00014 -0.00039 1.98452 A12 1.96142 0.00248 0.00199 -0.00298 -0.00097 1.96044 A13 2.02083 0.00283 0.00569 -0.00241 0.00330 2.02413 A14 2.19413 -0.00346 -0.00670 0.00286 -0.00383 2.19030 A15 2.06794 0.00063 0.00067 -0.00036 0.00033 2.06827 A16 2.11407 -0.00041 -0.00060 0.00062 0.00003 2.11410 A17 2.08177 0.00017 -0.00011 0.00026 0.00020 2.08197 A18 2.08730 0.00024 0.00046 -0.00084 -0.00033 2.08697 A19 2.09290 -0.00012 0.00001 -0.00028 -0.00025 2.09265 A20 2.09190 0.00007 0.00006 -0.00005 0.00009 2.09199 A21 2.09838 0.00006 -0.00035 0.00035 0.00009 2.09846 A22 2.08500 0.00018 0.00073 0.00011 0.00088 2.08589 A23 2.09836 -0.00007 -0.00028 -0.00004 -0.00024 2.09812 A24 2.09972 -0.00011 -0.00045 -0.00019 -0.00056 2.09916 A25 2.11180 -0.00028 -0.00101 0.00034 -0.00066 2.11114 A26 2.09165 0.00018 -0.00061 0.00042 -0.00017 2.09148 A27 2.07973 0.00010 0.00154 -0.00075 0.00081 2.08053 A28 2.09428 0.00001 -0.00005 -0.00040 -0.00044 2.09384 A29 2.08200 -0.00007 0.00249 -0.00064 0.00185 2.08386 A30 2.10690 0.00006 -0.00247 0.00103 -0.00144 2.10547 A31 2.21485 0.00050 -0.00603 0.00208 -0.00394 2.21091 A32 2.02815 -0.00026 0.00284 -0.00127 0.00159 2.02974 A33 2.04014 -0.00024 0.00308 -0.00081 0.00229 2.04243 A34 2.07067 -0.00033 0.00180 -0.00124 0.00056 2.07123 A35 2.14397 0.00043 -0.00245 0.00205 -0.00040 2.14357 A36 2.06854 -0.00010 0.00065 -0.00081 -0.00016 2.06838 A37 2.10961 0.00012 -0.00065 0.00065 0.00001 2.10962 A38 2.07945 -0.00007 0.00016 -0.00030 -0.00014 2.07931 A39 2.09411 -0.00004 0.00048 -0.00035 0.00013 2.09423 A40 2.09522 -0.00003 0.00017 0.00003 0.00020 2.09542 A41 2.09163 -0.00001 0.00028 0.00020 0.00049 2.09211 A42 2.09633 0.00005 -0.00045 -0.00023 -0.00068 2.09565 A43 2.08816 -0.00002 0.00030 -0.00017 0.00013 2.08828 A44 2.09831 -0.00002 -0.00029 -0.00018 -0.00046 2.09784 A45 2.09670 0.00004 -0.00004 0.00035 0.00032 2.09702 A46 2.10097 0.00005 -0.00020 -0.00015 -0.00035 2.10063 A47 2.09303 0.00004 -0.00011 -0.00003 -0.00014 2.09290 A48 2.08915 -0.00009 0.00029 0.00017 0.00046 2.08961 A49 2.10378 -0.00001 -0.00034 0.00045 0.00011 2.10389 A50 2.09355 0.00013 -0.00121 0.00101 -0.00019 2.09335 A51 2.08572 -0.00011 0.00145 -0.00148 -0.00003 2.08570 D1 3.13411 0.00010 0.04831 -0.12856 -0.08025 3.05385 D2 0.00392 -0.00020 0.03853 -0.12431 -0.08580 -0.08188 D3 -0.00839 0.00014 0.04741 -0.11351 -0.06608 -0.07447 D4 -3.13857 -0.00015 0.03763 -0.10927 -0.07163 3.07298 D5 3.13223 -0.00007 -0.00258 0.00732 0.00473 3.13696 D6 -0.02071 -0.00028 -0.00833 0.00821 -0.00014 -0.02085 D7 -0.00843 -0.00012 -0.00165 -0.00828 -0.00992 -0.01835 D8 3.12182 -0.00033 -0.00740 -0.00739 -0.01479 3.10703 D9 2.56217 0.00047 0.05731 0.05457 0.11188 2.67405 D10 -0.48419 0.00016 0.07216 0.04522 0.11738 -0.36680 D11 -0.59130 0.00080 0.06750 0.05014 0.11764 -0.47366 D12 2.64553 0.00049 0.08235 0.04079 0.12314 2.76867 D13 -0.01055 0.00043 0.03718 -0.00623 0.03095 0.02040 D14 -3.06312 -0.00002 0.01683 -0.00873 0.00809 -3.05503 D15 3.03462 0.00072 0.02208 0.00319 0.02528 3.05990 D16 -0.01795 0.00028 0.00174 0.00068 0.00242 -0.01553 D17 -2.66986 -0.00043 -0.02269 -0.03433 -0.05701 -2.72687 D18 0.49763 -0.00050 -0.01080 -0.03822 -0.04901 0.44861 D19 0.38360 0.00001 -0.00260 -0.03175 -0.03436 0.34923 D20 -2.73210 -0.00005 0.00928 -0.03564 -0.02636 -2.75847 D21 3.13482 0.00002 0.00336 -0.00055 0.00277 3.13759 D22 0.00336 0.00007 0.01669 -0.00554 0.01112 0.01448 D23 -0.03069 0.00001 -0.00782 0.00310 -0.00471 -0.03540 D24 3.12103 0.00006 0.00551 -0.00189 0.00364 3.12467 D25 3.13865 0.00007 -0.00353 0.00117 -0.00240 3.13625 D26 -0.00413 0.00016 -0.00934 0.00089 -0.00848 -0.01261 D27 0.02359 -0.00002 0.00854 -0.00279 0.00575 0.02933 D28 -3.11919 0.00007 0.00273 -0.00307 -0.00034 -3.11953 D29 0.01706 0.00004 0.00831 -0.00433 0.00397 0.02103 D30 -3.12790 -0.00006 -0.00897 0.00238 -0.00659 -3.13449 D31 -3.13469 -0.00001 -0.00508 0.00068 -0.00441 -3.13909 D32 0.00353 -0.00011 -0.02235 0.00739 -0.01496 -0.01142 D33 0.00395 -0.00010 -0.00937 0.00518 -0.00418 -0.00024 D34 3.13057 0.00001 0.00826 -0.00423 0.00403 3.13460 D35 -3.13426 0.00000 0.00796 -0.00155 0.00641 -3.12785 D36 -0.00764 0.00011 0.02559 -0.01097 0.01462 0.00698 D37 -0.01083 0.00008 0.01029 -0.00495 0.00535 -0.00548 D38 3.12564 0.00000 0.00225 -0.00097 0.00127 3.12691 D39 -3.13744 -0.00002 -0.00736 0.00447 -0.00287 -3.14031 D40 -0.00097 -0.00010 -0.01540 0.00846 -0.00695 -0.00792 D41 -0.00324 -0.00002 -0.00994 0.00377 -0.00618 -0.00942 D42 3.13955 -0.00011 -0.00407 0.00406 -0.00002 3.13953 D43 -3.13975 0.00006 -0.00193 -0.00018 -0.00213 3.14131 D44 0.00305 -0.00003 0.00394 0.00010 0.00403 0.00708 D45 2.91252 -0.00022 -0.07985 -0.04321 -0.12306 2.78946 D46 -0.22943 -0.00024 -0.07915 -0.04285 -0.12200 -0.35143 D47 -0.21766 0.00000 -0.07406 -0.04410 -0.11816 -0.33582 D48 2.92357 -0.00003 -0.07335 -0.04374 -0.11710 2.80648 D49 -3.12703 0.00001 0.00447 0.00092 0.00540 -3.12163 D50 0.00828 0.00000 0.00291 0.00111 0.00402 0.01230 D51 0.01490 0.00004 0.00380 0.00058 0.00438 0.01928 D52 -3.13297 0.00002 0.00224 0.00076 0.00300 -3.12997 D53 3.12842 -0.00001 -0.00387 -0.00068 -0.00455 3.12387 D54 -0.03130 -0.00008 -0.00848 -0.00203 -0.01051 -0.04181 D55 -0.01353 -0.00004 -0.00317 -0.00032 -0.00349 -0.01701 D56 3.10994 -0.00011 -0.00778 -0.00167 -0.00945 3.10048 D57 -0.00669 -0.00001 -0.00184 -0.00036 -0.00220 -0.00889 D58 3.13743 -0.00001 -0.00142 -0.00016 -0.00158 3.13585 D59 3.14124 0.00000 -0.00026 -0.00055 -0.00081 3.14043 D60 0.00218 0.00001 0.00015 -0.00034 -0.00019 0.00199 D61 -0.00316 -0.00001 -0.00081 -0.00014 -0.00095 -0.00411 D62 -3.13785 0.00002 0.00168 0.00028 0.00196 -3.13589 D63 3.13590 -0.00002 -0.00122 -0.00034 -0.00157 3.13433 D64 0.00120 0.00002 0.00126 0.00008 0.00134 0.00254 D65 0.00449 0.00001 0.00143 0.00040 0.00183 0.00632 D66 -3.12939 0.00005 0.00346 0.00122 0.00468 -3.12471 D67 3.13919 -0.00002 -0.00105 -0.00003 -0.00108 3.13811 D68 0.00531 0.00001 0.00097 0.00080 0.00177 0.00708 D69 0.00400 0.00002 0.00059 -0.00016 0.00042 0.00443 D70 -3.11954 0.00008 0.00521 0.00116 0.00637 -3.11318 D71 3.13790 -0.00002 -0.00143 -0.00099 -0.00242 3.13547 D72 0.01435 0.00005 0.00319 0.00033 0.00352 0.01787 Item Value Threshold Converged? Maximum Force 0.004900 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.676685 0.001800 NO RMS Displacement 0.160562 0.001200 NO Predicted change in Energy=-1.836857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033876 -0.371668 -0.062073 2 6 0 -0.009561 -0.809338 1.358410 3 6 0 1.331218 -0.770848 1.986369 4 6 0 1.697560 -0.618551 3.286014 5 6 0 0.953815 -0.460271 4.539893 6 6 0 1.645449 0.173273 5.592194 7 6 0 1.040055 0.383028 6.827492 8 6 0 -0.265838 -0.059892 7.046793 9 6 0 -0.952867 -0.710694 6.020283 10 6 0 -0.355996 -0.919019 4.776945 11 1 0 -0.892677 -1.425762 3.985626 12 1 0 -1.965635 -1.070141 6.189872 13 1 0 -0.741674 0.095587 8.012527 14 1 0 1.590713 0.880021 7.623087 15 1 0 2.665206 0.518907 5.427658 16 1 0 2.777677 -0.545557 3.432171 17 1 0 2.150970 -0.784569 1.268971 18 8 0 -1.046430 -1.174380 1.929256 19 6 0 -1.173180 -0.454566 -0.782820 20 6 0 -1.353889 -0.060458 -2.180520 21 6 0 -2.440567 -0.591758 -2.895778 22 6 0 -2.642567 -0.266158 -4.235659 23 6 0 -1.766098 0.606584 -4.882997 24 6 0 -0.690049 1.154278 -4.178853 25 6 0 -0.485387 0.827809 -2.840615 26 1 0 0.340120 1.282305 -2.298993 27 1 0 -0.013565 1.847081 -4.674621 28 1 0 -1.924640 0.866380 -5.927078 29 1 0 -3.486071 -0.691030 -4.775148 30 1 0 -3.125447 -1.271693 -2.391693 31 1 0 -2.040564 -0.871919 -0.269400 32 1 0 0.888184 0.000958 -0.499684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486580 0.000000 3 C 2.493780 1.481048 0.000000 4 C 3.777368 2.581922 1.358852 0.000000 5 C 4.707598 3.342421 2.599880 1.466431 0.000000 6 C 5.923498 4.650753 3.740599 2.438886 1.409635 7 C 7.013487 5.695111 4.985246 3.738655 2.439611 8 C 7.119479 5.743261 5.353871 4.279075 2.816452 9 C 6.160725 4.757374 4.636068 3.809131 2.426870 10 C 4.880517 3.437794 3.264347 2.555435 1.407923 11 H 4.269955 2.839390 3.061315 2.801851 2.156134 12 H 6.580758 5.218934 5.350538 4.696310 3.408455 13 H 8.119019 6.755158 6.431343 5.366543 3.904209 14 H 7.954100 6.682888 5.879226 4.589917 3.421711 15 H 6.181853 5.047513 3.909663 2.610898 2.162354 16 H 4.488297 3.484073 2.057509 1.092403 2.135602 17 H 2.591469 2.162523 1.089422 2.074032 3.498183 18 O 2.373816 1.238635 2.412325 3.111144 3.365465 19 C 1.350689 2.462669 3.747059 4.982314 5.731964 20 C 2.515373 3.859024 5.007735 6.285364 7.116832 21 C 3.724310 4.904614 6.172017 7.439043 8.174859 22 C 4.922928 6.206559 7.399953 8.691171 9.485882 23 C 5.215254 6.636672 7.660214 8.957155 9.865443 24 C 4.439251 5.914401 6.767687 8.035412 9.018070 25 C 3.059886 4.531939 5.399586 6.662792 7.629047 26 H 2.807011 4.227748 4.854075 6.053776 7.084036 27 H 5.118483 6.591969 7.282224 8.507586 9.548140 28 H 6.285383 7.717117 8.712277 10.010316 10.936315 29 H 5.850874 7.051288 8.302455 9.584239 10.321620 30 H 3.974291 4.897529 6.267387 7.478259 8.083667 31 H 2.078469 2.603585 4.058032 5.165147 5.680234 32 H 1.086531 2.216989 2.640535 3.920509 5.061065 6 7 8 9 10 6 C 0.000000 7 C 1.391568 0.000000 8 C 2.413139 1.396291 0.000000 9 C 2.777751 2.412375 1.396165 0.000000 10 C 2.421469 2.801612 2.428670 1.394827 0.000000 11 H 3.402947 3.883732 3.410171 2.157492 1.082127 12 H 3.865647 3.398887 2.155047 1.087963 2.147124 13 H 3.400354 2.159048 1.087767 2.159567 3.412794 14 H 2.151051 1.087749 2.159244 3.401346 3.889312 15 H 1.089238 2.149212 3.398180 3.866985 3.408624 16 H 2.542510 3.925533 4.750194 4.543407 3.430423 17 H 4.456823 5.787450 6.304708 5.675758 4.313796 18 O 4.741254 5.547221 5.295337 4.118283 2.941299 19 C 6.998546 7.969744 7.891886 6.811486 5.638660 20 C 8.334611 9.331234 9.291241 8.236309 7.080907 21 C 9.451267 10.373375 10.191518 9.040107 7.957588 22 C 10.731582 11.678033 11.531917 10.403703 9.321033 23 C 11.025245 12.044087 12.042212 11.012632 9.880806 24 C 10.094071 11.168156 11.299084 10.371575 9.198721 25 C 8.722450 9.797811 9.929605 9.005611 7.816353 26 H 8.074941 9.197355 9.461099 8.651833 7.443071 27 H 10.533824 11.642688 11.878205 11.036552 9.853968 28 H 12.079717 13.103515 13.112244 12.090117 10.964689 29 H 11.600056 12.500428 12.268926 11.088681 10.054444 30 H 9.412323 10.250994 9.936339 8.706099 7.693089 31 H 7.002671 7.837793 7.572036 6.385076 5.320300 32 H 6.141182 7.338703 7.634448 6.812187 5.498833 11 12 13 14 15 11 H 0.000000 12 H 2.477177 0.000000 13 H 4.307347 2.485774 0.000000 14 H 4.971416 4.301726 2.491391 0.000000 15 H 4.303454 4.954870 4.297392 2.470799 0.000000 16 H 3.814783 5.511726 5.811761 4.583114 2.264443 17 H 4.129785 6.422092 7.390373 6.592385 4.388413 18 O 2.077376 4.359892 6.221887 6.602636 5.374223 19 C 4.874421 7.044526 8.823094 8.948715 7.365520 20 C 6.332308 8.453234 10.212608 10.279392 8.623987 21 C 7.102482 9.110623 11.061184 11.360628 9.827618 22 C 8.485065 10.478374 12.400093 12.643743 11.052984 23 C 9.140338 11.200878 12.946239 12.951644 11.222912 24 C 8.564834 10.681087 12.237371 12.023430 10.195415 25 C 7.200141 9.345750 10.880833 10.667801 8.853586 26 H 6.953406 9.105567 10.435806 10.008671 8.104933 27 H 9.299690 11.417442 12.828157 12.439556 10.535459 28 H 10.226464 12.270790 14.010929 13.998746 12.252243 29 H 9.166062 11.076422 13.102486 13.489188 11.974949 30 H 6.758639 8.661931 10.761024 11.276873 9.893440 31 H 4.441806 6.462748 8.438810 8.862665 7.518985 32 H 5.032395 7.351307 8.667361 8.200349 6.209627 16 17 18 19 20 16 H 0.000000 17 H 2.264801 0.000000 18 O 4.156677 3.288053 0.000000 19 C 5.777863 3.920295 2.808835 0.000000 20 C 6.986234 4.970649 4.269147 1.463401 0.000000 21 C 8.202143 6.201976 5.056087 2.467728 1.405255 22 C 9.394292 7.317628 6.432628 3.757219 2.434461 23 C 9.545436 7.424650 7.077892 4.276569 2.813937 24 C 8.534767 6.442771 6.546652 3.788778 2.430967 25 C 7.202886 5.141871 5.203384 2.520330 1.406783 26 H 6.490687 4.503500 5.082904 2.757822 2.164882 27 H 8.901451 6.851064 7.335342 4.667805 3.414047 28 H 10.568865 8.433229 8.164432 5.364046 3.901472 29 H 10.325493 8.265371 7.150840 4.619964 3.417005 30 H 8.324154 6.440367 4.796080 2.658480 2.156410 31 H 6.084702 4.465778 2.431846 1.090934 2.186863 32 H 4.396402 2.310805 3.320226 2.129998 2.802833 21 22 23 24 25 21 C 0.000000 22 C 1.393593 0.000000 23 C 2.416603 1.396038 0.000000 24 C 2.785541 2.415200 1.397737 0.000000 25 C 2.416804 2.792191 2.420844 1.392605 0.000000 26 H 3.405948 3.878767 3.401445 2.147443 1.086915 27 H 3.873314 3.401488 2.157226 1.087839 2.150607 28 H 3.403106 2.158463 1.087536 2.159489 3.405759 29 H 2.152898 1.087688 2.157253 3.402715 3.879870 30 H 1.088795 2.155106 3.403285 3.874331 3.402845 31 H 2.671395 4.057161 4.852481 4.605777 3.452361 32 H 4.144051 5.147335 5.159983 4.166203 2.837312 26 27 28 29 30 26 H 0.000000 27 H 2.467321 0.000000 28 H 4.297107 2.486490 0.000000 29 H 4.966400 4.302373 2.488079 0.000000 30 H 4.306002 4.962089 4.302586 2.479532 0.000000 31 H 3.798366 5.559466 5.919835 4.735396 2.416799 32 H 2.275904 4.653109 6.173940 6.155693 4.616121 31 32 31 H 0.000000 32 H 3.064721 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134408 0.500441 0.380261 2 6 0 -0.278663 0.115486 0.635132 3 6 0 -1.180615 1.255612 0.918149 4 6 0 -2.518752 1.395992 0.727988 5 6 0 -3.570152 0.513706 0.211702 6 6 0 -4.712267 1.154102 -0.310352 7 6 0 -5.772933 0.420186 -0.832669 8 6 0 -5.725959 -0.975271 -0.821666 9 6 0 -4.610907 -1.621683 -0.284930 10 6 0 -3.540473 -0.893720 0.234476 11 1 0 -2.679632 -1.400176 0.650956 12 1 0 -4.574859 -2.708790 -0.261212 13 1 0 -6.555070 -1.554057 -1.222686 14 1 0 -6.641509 0.935796 -1.236301 15 1 0 -4.755503 2.242443 -0.319510 16 1 0 -2.892551 2.396219 0.958560 17 1 0 -0.660814 2.151301 1.256362 18 8 0 -0.628692 -1.072392 0.609779 19 6 0 2.080510 -0.448283 0.209449 20 6 0 3.503108 -0.226828 -0.052689 21 6 0 4.408317 -1.267396 0.216678 22 6 0 5.775528 -1.098152 0.006464 23 6 0 6.262305 0.113292 -0.487878 24 6 0 5.371122 1.151198 -0.774608 25 6 0 4.004886 0.984474 -0.562594 26 1 0 3.321654 1.791147 -0.815292 27 1 0 5.744094 2.091472 -1.174821 28 1 0 7.328257 0.246009 -0.657784 29 1 0 6.462194 -1.912748 0.225525 30 1 0 4.029761 -2.213061 0.601239 31 1 0 1.746714 -1.483750 0.290241 32 1 0 1.380017 1.558386 0.349012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5582285 0.1276693 0.1221653 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1069.2770945118 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.57D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012978 -0.000835 0.000231 Ang= -1.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.745027987 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10603544D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1427000188 words. Actual scratch disk usage= 1412612476 words. GetIJB would need an additional 58464240 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174989251D+00 E2= -0.3121220475D+00 alpha-beta T2 = 0.6121429983D+00 E2= -0.1696166780D+01 beta-beta T2 = 0.1174989251D+00 E2= -0.3121220475D+00 ANorm= 0.1359095599D+01 E2 = -0.2320410875D+01 EUMP2 = -0.72906543886192D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=8.47D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.94D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=1.55D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.22D-04 Max=9.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.03D-05 Max=1.65D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.35D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.68D-06 Max=2.19D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.06D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-07 Max=6.43D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-08 Max=9.26D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.53D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.05D-09 Max=1.84D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.18D-09 Max=7.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.29D-10 Max=3.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=9.06D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.46D-11 Max=1.64D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.51D-11 Max=4.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217445 -0.000264271 -0.000127393 2 6 0.001454115 0.000965200 -0.000263497 3 6 -0.000940338 0.000496828 -0.000461977 4 6 -0.000169123 -0.000204085 0.000103962 5 6 -0.000323800 -0.000343963 -0.000674861 6 6 0.000486020 0.000267548 0.000145109 7 6 0.000434788 0.000312924 0.000479090 8 6 -0.000409950 -0.000140824 0.000659686 9 6 -0.000319748 -0.000098145 -0.000358045 10 6 0.000164063 0.000349654 0.000255637 11 1 0.000132802 -0.000210283 0.000021270 12 1 0.000249859 -0.000001541 -0.000085811 13 1 0.000079916 -0.000027563 -0.000114597 14 1 -0.000126637 0.000061259 -0.000181985 15 1 -0.000105135 -0.000150261 0.000009473 16 1 -0.000127448 0.000010025 -0.000167530 17 1 0.000307393 -0.000315892 0.000178599 18 8 -0.000955904 -0.000719907 0.000093541 19 6 0.000492493 0.001004953 0.000063918 20 6 0.000531942 -0.000265801 0.000709685 21 6 -0.000602476 -0.000246527 0.000231260 22 6 -0.000457807 -0.000202715 -0.000348688 23 6 -0.000140741 0.000064824 -0.000544106 24 6 0.000328643 0.000226728 -0.000179596 25 6 0.000142799 -0.000266096 0.000185113 26 1 0.000278497 0.000189425 0.000628168 27 1 -0.000087728 -0.000134286 0.000222756 28 1 0.000014964 -0.000021271 0.000161868 29 1 0.000135110 0.000032781 0.000186408 30 1 0.000029163 0.000050540 -0.000068250 31 1 -0.000079822 -0.000449544 -0.000035419 32 1 0.000801536 0.000030285 -0.000723787 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454115 RMS 0.000412199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001306870 RMS 0.000323755 Search for a local minimum. Step number 39 out of a maximum of 166 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 28 32 33 27 35 36 37 38 39 DE= -8.33D-05 DEPred=-1.84D-04 R= 4.54D-01 Trust test= 4.54D-01 RLast= 3.84D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00125 0.00313 0.00342 0.00681 Eigenvalues --- 0.01390 0.02245 0.02585 0.02669 0.02746 Eigenvalues --- 0.02754 0.02763 0.02786 0.02790 0.02801 Eigenvalues --- 0.02806 0.02828 0.02835 0.02857 0.02863 Eigenvalues --- 0.02866 0.02872 0.02876 0.02879 0.02893 Eigenvalues --- 0.02954 0.03031 0.03248 0.04595 0.15557 Eigenvalues --- 0.15642 0.15778 0.15962 0.15983 0.15996 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16009 Eigenvalues --- 0.16046 0.16113 0.16143 0.19572 0.21577 Eigenvalues --- 0.21639 0.21980 0.22004 0.22049 0.22184 Eigenvalues --- 0.22612 0.23017 0.23557 0.24522 0.25132 Eigenvalues --- 0.26359 0.33056 0.33128 0.33160 0.33181 Eigenvalues --- 0.33214 0.33222 0.33232 0.33251 0.33262 Eigenvalues --- 0.33335 0.33548 0.33723 0.34387 0.34835 Eigenvalues --- 0.39362 0.45795 0.50018 0.50213 0.50342 Eigenvalues --- 0.51024 0.52965 0.53598 0.54590 0.55322 Eigenvalues --- 0.55477 0.56293 0.56459 0.56552 0.56977 Eigenvalues --- 0.57044 0.57394 0.58324 1.00261 1.19804 Eigenvalue 1 is 3.96D-06 Eigenvector: D20 D18 D19 D17 D9 1 -0.48059 -0.45363 -0.43994 -0.41298 0.20346 D11 D10 D12 D46 D45 1 0.19243 0.13625 0.12522 0.08458 0.08454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.84575427D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.21768 -0.02937 0.09684 0.74988 -0.03502 Iteration 1 RMS(Cart)= 0.18330362 RMS(Int)= 0.00814945 Iteration 2 RMS(Cart)= 0.01981468 RMS(Int)= 0.00007344 Iteration 3 RMS(Cart)= 0.00020034 RMS(Int)= 0.00001059 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80923 -0.00042 -0.00087 0.00150 0.00063 2.80985 R2 2.55243 -0.00114 -0.00075 -0.00085 -0.00160 2.55083 R3 2.05325 0.00098 0.00148 0.00101 0.00249 2.05573 R4 2.79877 -0.00069 -0.00001 0.00141 0.00140 2.80017 R5 2.34068 0.00106 0.00063 -0.00131 -0.00068 2.34001 R6 2.56786 0.00006 -0.00131 -0.00308 -0.00438 2.56347 R7 2.05871 0.00012 0.00081 0.00049 0.00131 2.06002 R8 2.77115 0.00000 0.00109 0.00430 0.00539 2.77654 R9 2.06434 -0.00015 -0.00012 0.00023 0.00012 2.06446 R10 2.66382 0.00067 -0.00018 -0.00153 -0.00170 2.66212 R11 2.66059 -0.00030 -0.00086 -0.00247 -0.00332 2.65727 R12 2.62968 0.00045 0.00053 0.00002 0.00055 2.63023 R13 2.05836 -0.00015 -0.00004 0.00020 0.00016 2.05852 R14 2.63861 0.00050 0.00063 0.00045 0.00108 2.63969 R15 2.05555 -0.00017 -0.00003 0.00034 0.00031 2.05586 R16 2.63837 0.00039 0.00028 -0.00093 -0.00065 2.63772 R17 2.05558 -0.00014 -0.00001 0.00028 0.00027 2.05585 R18 2.63584 -0.00004 -0.00007 0.00047 0.00040 2.63624 R19 2.05595 -0.00025 -0.00027 0.00016 -0.00012 2.05584 R20 2.04492 0.00002 -0.00065 -0.00043 -0.00108 2.04385 R21 2.76543 -0.00131 -0.00208 0.00099 -0.00109 2.76433 R22 2.06157 0.00022 0.00053 0.00021 0.00074 2.06231 R23 2.65555 0.00050 0.00096 -0.00049 0.00048 2.65602 R24 2.65843 -0.00032 0.00017 -0.00100 -0.00083 2.65760 R25 2.63351 0.00030 0.00024 -0.00020 0.00004 2.63355 R26 2.05752 -0.00008 0.00001 0.00025 0.00026 2.05778 R27 2.63813 0.00047 0.00016 0.00005 0.00022 2.63835 R28 2.05543 -0.00021 -0.00014 0.00029 0.00015 2.05558 R29 2.64134 0.00060 0.00079 -0.00041 0.00038 2.64172 R30 2.05515 -0.00016 -0.00006 0.00029 0.00023 2.05538 R31 2.63164 0.00020 -0.00035 0.00002 -0.00033 2.63131 R32 2.05572 -0.00024 -0.00013 0.00026 0.00013 2.05585 R33 2.05397 0.00060 0.00093 0.00076 0.00169 2.05566 A1 2.10089 -0.00027 -0.00190 0.00021 -0.00167 2.09923 A2 2.06229 0.00040 0.00020 0.00133 0.00155 2.06384 A3 2.11993 -0.00013 0.00175 -0.00158 0.00019 2.12012 A4 1.99577 -0.00003 -0.00189 0.00058 -0.00131 1.99446 A5 2.11000 -0.00033 0.00247 0.00204 0.00451 2.11451 A6 2.17740 0.00036 -0.00057 -0.00262 -0.00319 2.17421 A7 2.28167 0.00064 -0.00572 -0.01368 -0.01942 2.26225 A8 1.98413 0.00000 0.00376 0.00637 0.01011 1.99424 A9 2.01348 -0.00063 0.00128 0.00686 0.00813 2.02161 A10 2.33666 0.00084 -0.00596 -0.01448 -0.02044 2.31622 A11 1.98452 -0.00058 0.00193 0.00745 0.00937 1.99389 A12 1.96044 -0.00026 0.00394 0.00696 0.01091 1.97135 A13 2.02413 -0.00004 0.00363 0.00395 0.00755 2.03168 A14 2.19030 0.00019 -0.00438 -0.00611 -0.01052 2.17979 A15 2.06827 -0.00016 0.00049 0.00196 0.00244 2.07071 A16 2.11410 0.00008 -0.00070 -0.00168 -0.00237 2.11173 A17 2.08197 -0.00009 -0.00031 0.00035 0.00004 2.08201 A18 2.08697 0.00001 0.00092 0.00135 0.00227 2.08924 A19 2.09265 -0.00014 0.00010 0.00028 0.00039 2.09303 A20 2.09199 0.00005 -0.00001 0.00026 0.00026 2.09225 A21 2.09846 0.00008 -0.00018 -0.00053 -0.00071 2.09776 A22 2.08589 -0.00018 0.00001 0.00049 0.00049 2.08638 A23 2.09812 0.00007 -0.00007 -0.00029 -0.00036 2.09776 A24 2.09916 0.00011 0.00007 -0.00020 -0.00012 2.09904 A25 2.11114 0.00015 -0.00051 -0.00116 -0.00167 2.10948 A26 2.09148 0.00000 -0.00003 0.00017 0.00014 2.09162 A27 2.08053 -0.00015 0.00050 0.00101 0.00152 2.08205 A28 2.09384 0.00024 0.00045 0.00010 0.00055 2.09439 A29 2.08386 -0.00019 0.00059 0.00113 0.00170 2.08556 A30 2.10547 -0.00005 -0.00104 -0.00125 -0.00230 2.10317 A31 2.21091 -0.00107 0.00240 -0.00658 -0.00417 2.20674 A32 2.02974 0.00056 -0.00106 0.00363 0.00258 2.03231 A33 2.04243 0.00051 -0.00134 0.00290 0.00156 2.04399 A34 2.07123 0.00066 -0.00054 0.00271 0.00217 2.07340 A35 2.14357 -0.00114 0.00054 -0.00433 -0.00379 2.13978 A36 2.06838 0.00048 0.00001 0.00162 0.00162 2.07001 A37 2.10962 -0.00024 0.00011 -0.00122 -0.00110 2.10852 A38 2.07931 0.00016 -0.00013 0.00098 0.00085 2.08016 A39 2.09423 0.00008 0.00002 0.00023 0.00025 2.09449 A40 2.09542 -0.00011 -0.00019 0.00007 -0.00012 2.09529 A41 2.09211 -0.00005 -0.00031 0.00016 -0.00015 2.09197 A42 2.09565 0.00016 0.00050 -0.00023 0.00027 2.09592 A43 2.08828 0.00003 -0.00010 0.00052 0.00042 2.08870 A44 2.09784 -0.00001 0.00028 -0.00035 -0.00007 2.09778 A45 2.09702 -0.00002 -0.00017 -0.00018 -0.00035 2.09667 A46 2.10063 0.00002 0.00041 -0.00039 0.00002 2.10065 A47 2.09290 0.00012 0.00013 0.00010 0.00024 2.09313 A48 2.08961 -0.00014 -0.00052 0.00026 -0.00026 2.08936 A49 2.10389 -0.00018 -0.00019 -0.00064 -0.00082 2.10306 A50 2.09335 -0.00027 0.00018 -0.00167 -0.00148 2.09187 A51 2.08570 0.00045 0.00008 0.00226 0.00235 2.08805 D1 3.05385 0.00013 0.10842 -0.01753 0.09090 -3.13843 D2 -0.08188 0.00030 0.10169 -0.01631 0.08538 0.00350 D3 -0.07447 0.00014 0.09472 -0.01377 0.08094 0.00647 D4 3.07298 0.00032 0.08799 -0.01255 0.07543 -3.13478 D5 3.13696 -0.00002 -0.00554 0.00103 -0.00450 3.13246 D6 -0.02085 -0.00017 -0.00429 -0.00253 -0.00681 -0.02766 D7 -0.01835 -0.00003 0.00863 -0.00283 0.00579 -0.01256 D8 3.10703 -0.00018 0.00988 -0.00640 0.00348 3.11051 D9 2.67405 0.00005 -0.03179 -0.04731 -0.07910 2.59496 D10 -0.36680 -0.00003 -0.02364 -0.04206 -0.06570 -0.43251 D11 -0.47366 -0.00013 -0.02476 -0.04857 -0.07333 -0.54699 D12 2.76867 -0.00022 -0.01661 -0.04332 -0.05994 2.70873 D13 0.02040 0.00006 0.01086 0.00262 0.01348 0.03389 D14 -3.05503 0.00012 0.01247 0.00369 0.01615 -3.03887 D15 3.05990 0.00018 0.00272 -0.00274 -0.00002 3.05987 D16 -0.01553 0.00024 0.00433 -0.00168 0.00265 -0.01288 D17 -2.72687 0.00020 0.04259 0.10608 0.14868 -2.57819 D18 0.44861 0.00025 0.05070 0.11326 0.16395 0.61256 D19 0.34923 0.00013 0.04095 0.10505 0.14601 0.49524 D20 -2.75847 0.00018 0.04906 0.11223 0.16128 -2.59719 D21 3.13759 0.00001 0.00253 0.00592 0.00850 -3.13709 D22 0.01448 0.00001 0.00720 0.00468 0.01193 0.02640 D23 -0.03540 -0.00004 -0.00512 -0.00091 -0.00604 -0.04144 D24 3.12467 -0.00003 -0.00045 -0.00215 -0.00262 3.12205 D25 3.13625 -0.00006 -0.00454 -0.00834 -0.01283 3.12342 D26 -0.01261 0.00009 -0.00461 -0.01279 -0.01736 -0.02997 D27 0.02933 -0.00001 0.00369 -0.00102 0.00267 0.03200 D28 -3.11953 0.00014 0.00362 -0.00547 -0.00186 -3.12139 D29 0.02103 0.00008 0.00574 0.00173 0.00747 0.02851 D30 -3.13449 0.00008 0.00019 0.00297 0.00315 -3.13133 D31 -3.13909 0.00007 0.00103 0.00296 0.00401 -3.13508 D32 -0.01142 0.00008 -0.00452 0.00420 -0.00031 -0.01173 D33 -0.00024 -0.00007 -0.00484 -0.00063 -0.00547 -0.00570 D34 3.13460 -0.00005 0.00198 -0.00016 0.00182 3.13641 D35 -3.12785 -0.00007 0.00074 -0.00188 -0.00114 -3.12899 D36 0.00698 -0.00005 0.00755 -0.00141 0.00615 0.01313 D37 -0.00548 0.00002 0.00347 -0.00134 0.00212 -0.00337 D38 3.12691 -0.00004 -0.00055 0.00130 0.00076 3.12766 D39 -3.14031 0.00000 -0.00335 -0.00181 -0.00517 3.13770 D40 -0.00792 -0.00006 -0.00737 0.00084 -0.00653 -0.01446 D41 -0.00942 0.00002 -0.00293 0.00220 -0.00072 -0.01014 D42 3.13953 -0.00013 -0.00287 0.00670 0.00384 -3.13981 D43 3.14131 0.00008 0.00107 -0.00043 0.00064 -3.14123 D44 0.00708 -0.00007 0.00113 0.00407 0.00520 0.01229 D45 2.78946 0.00006 0.09490 -0.04389 0.05101 2.84046 D46 -0.35143 0.00003 0.09446 -0.04478 0.04969 -0.30174 D47 -0.33582 0.00021 0.09364 -0.04031 0.05333 -0.28249 D48 2.80648 0.00019 0.09320 -0.04120 0.05201 2.85849 D49 -3.12163 0.00000 -0.00416 0.00187 -0.00229 -3.12392 D50 0.01230 0.00000 -0.00293 0.00107 -0.00186 0.01043 D51 0.01928 0.00003 -0.00374 0.00272 -0.00102 0.01826 D52 -3.12997 0.00002 -0.00252 0.00192 -0.00060 -3.13057 D53 3.12387 -0.00001 0.00353 -0.00166 0.00187 3.12574 D54 -0.04181 -0.00006 0.00839 -0.00411 0.00428 -0.03754 D55 -0.01701 -0.00004 0.00310 -0.00255 0.00055 -0.01646 D56 3.10048 -0.00009 0.00796 -0.00500 0.00296 3.10344 D57 -0.00889 0.00000 0.00185 -0.00134 0.00051 -0.00838 D58 3.13585 0.00000 0.00119 -0.00090 0.00029 3.13614 D59 3.14043 0.00001 0.00062 -0.00054 0.00008 3.14051 D60 0.00199 0.00001 -0.00004 -0.00010 -0.00014 0.00184 D61 -0.00411 -0.00001 0.00074 -0.00023 0.00051 -0.00359 D62 -3.13589 0.00001 -0.00115 0.00117 0.00002 -3.13587 D63 3.13433 -0.00001 0.00141 -0.00067 0.00073 3.13506 D64 0.00254 0.00001 -0.00049 0.00073 0.00025 0.00279 D65 0.00632 0.00001 -0.00137 0.00040 -0.00098 0.00534 D66 -3.12471 0.00004 -0.00368 0.00274 -0.00095 -3.12566 D67 3.13811 -0.00002 0.00052 -0.00101 -0.00049 3.13762 D68 0.00708 0.00001 -0.00179 0.00133 -0.00046 0.00662 D69 0.00443 0.00002 -0.00058 0.00101 0.00043 0.00485 D70 -3.11318 0.00007 -0.00542 0.00350 -0.00192 -3.11510 D71 3.13547 -0.00001 0.00173 -0.00132 0.00040 3.13588 D72 0.01787 0.00004 -0.00311 0.00117 -0.00194 0.01593 Item Value Threshold Converged? Maximum Force 0.001307 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.767208 0.001800 NO RMS Displacement 0.195453 0.001200 NO Predicted change in Energy=-1.490275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024034 -0.495349 -0.054680 2 6 0 0.067292 -0.964064 1.355759 3 6 0 1.411016 -0.902291 1.977277 4 6 0 1.756489 -0.686416 3.271196 5 6 0 0.966267 -0.480075 4.492572 6 6 0 1.530151 0.365248 5.468275 7 6 0 0.865855 0.622671 6.663983 8 6 0 -0.363149 0.011720 6.923809 9 6 0 -0.918136 -0.848767 5.975194 10 6 0 -0.263415 -1.103192 4.769897 11 1 0 -0.699576 -1.769715 4.038269 12 1 0 -1.868761 -1.337342 6.178012 13 1 0 -0.883876 0.206029 7.859026 14 1 0 1.313726 1.286010 7.400832 15 1 0 2.491287 0.838853 5.271949 16 1 0 2.831883 -0.591412 3.438471 17 1 0 2.235919 -0.942131 1.265731 18 8 0 -0.954273 -1.365444 1.929022 19 6 0 -1.140795 -0.496424 -0.736771 20 6 0 -1.339310 -0.057013 -2.117842 21 6 0 -2.505770 -0.454468 -2.793750 22 6 0 -2.727596 -0.077401 -4.116920 23 6 0 -1.790598 0.713012 -4.785146 24 6 0 -0.633226 1.126573 -4.119041 25 6 0 -0.408834 0.749127 -2.797660 26 1 0 0.483607 1.098008 -2.282720 27 1 0 0.092493 1.754880 -4.631003 28 1 0 -1.963910 1.013075 -5.816130 29 1 0 -3.633409 -0.397922 -4.626832 30 1 0 -3.237567 -1.070122 -2.272968 31 1 0 -2.014338 -0.878957 -0.206126 32 1 0 0.950909 -0.158765 -0.514055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486911 0.000000 3 C 2.493626 1.481788 0.000000 4 C 3.754912 2.568925 1.356532 0.000000 5 C 4.643872 3.298787 2.588973 1.469282 0.000000 6 C 5.788960 4.562873 3.715900 2.446300 1.408734 7 C 6.862876 5.597560 4.958621 3.744054 2.437449 8 C 7.007592 5.669269 5.333972 4.280402 2.814271 9 C 6.113262 4.724779 4.627218 3.806781 2.425917 10 C 4.871206 3.432937 3.262331 2.549474 1.406165 11 H 4.347396 2.903966 3.074852 2.791809 2.155132 12 H 6.567958 5.209775 5.347185 4.692092 3.407785 13 H 7.996435 6.675801 6.410138 5.368069 3.902150 14 H 7.773108 6.569577 5.849195 4.597869 3.420199 15 H 6.020001 4.945988 3.879875 2.620951 2.161639 16 H 4.482784 3.481311 2.061698 1.092465 2.145705 17 H 2.614486 2.170606 1.090114 2.077771 3.498288 18 O 2.376810 1.238277 2.410691 3.100119 3.323272 19 C 1.349842 2.461065 3.747335 4.949156 5.637908 20 C 2.511470 3.855798 5.004877 6.246747 7.013718 21 C 3.728818 4.909049 6.189060 7.416483 8.071319 22 C 4.924219 6.208686 7.412677 8.663843 9.377106 23 C 5.208678 6.631369 7.654404 8.913185 9.751913 24 C 4.425116 5.902112 6.742426 7.975793 8.905032 25 C 3.043030 4.518032 5.370201 6.601547 7.519929 26 H 2.777436 4.202855 4.796754 5.970793 6.973370 27 H 5.100093 6.575303 7.243509 8.436442 9.433882 28 H 6.278659 7.711734 8.706086 9.965396 10.820571 29 H 5.855847 7.057414 8.325555 9.566246 10.214074 30 H 3.986126 4.909277 6.300958 7.471651 7.987046 31 H 2.079675 2.603826 4.062122 5.133027 5.578608 32 H 1.087848 2.219345 2.640315 3.905829 5.016951 6 7 8 9 10 6 C 0.000000 7 C 1.391860 0.000000 8 C 2.414156 1.396862 0.000000 9 C 2.779372 2.412921 1.395822 0.000000 10 C 2.420935 2.800253 2.427409 1.395038 0.000000 11 H 3.402156 3.881812 3.407790 2.155827 1.081558 12 H 3.867188 3.399404 2.154774 1.087902 2.148198 13 H 3.401260 2.159462 1.087907 2.159304 3.412001 14 H 2.151609 1.087912 2.159462 3.401606 3.888120 15 H 1.089324 2.150935 3.400088 3.868692 3.407635 16 H 2.594187 3.967769 4.766506 4.534737 3.408149 17 H 4.457434 5.785050 6.299114 5.668846 4.307178 18 O 4.657678 5.448424 5.214777 4.079186 2.935409 19 C 6.810215 7.749205 7.716698 6.724893 5.609042 20 C 8.121655 9.079933 9.094453 8.142573 7.049325 21 C 9.231558 10.098356 9.961883 8.920226 7.915665 22 C 10.497633 11.385555 11.291423 10.282018 9.279006 23 C 10.783365 11.753615 11.816473 10.908036 9.845290 24 C 9.857812 10.898384 11.102269 10.289642 9.171796 25 C 8.498983 9.547959 9.749504 8.931720 7.792314 26 H 7.855578 8.967471 9.308984 8.599299 7.425814 27 H 10.295307 11.377903 11.694438 10.967760 9.832200 28 H 11.830720 12.802859 12.879098 11.983130 10.928596 29 H 11.364681 12.197028 12.011649 10.953489 10.007636 30 H 9.204252 9.978612 9.696049 8.570935 7.645169 31 H 6.805165 7.599262 7.372632 6.277840 5.279850 32 H 6.033107 7.220949 7.554974 6.788209 5.503333 11 12 13 14 15 11 H 0.000000 12 H 2.476376 0.000000 13 H 4.305312 2.485518 0.000000 14 H 4.969675 4.301801 2.491135 0.000000 15 H 4.302116 4.956490 4.299437 2.473609 0.000000 16 H 3.770857 5.491590 5.829587 4.640024 2.350171 17 H 4.121771 6.413664 7.383964 6.592004 4.391685 18 O 2.162690 4.346377 6.135097 6.489586 5.282609 19 C 4.961547 7.003663 8.628277 8.684603 7.147006 20 C 6.421862 8.410752 9.990721 9.972335 8.371682 21 C 7.188094 9.037575 10.795760 11.024850 9.575947 22 C 8.572275 10.407241 12.120351 12.282092 10.780868 23 C 9.230759 11.153515 12.686775 12.588217 10.931401 24 C 8.656477 10.659584 12.016003 11.684328 9.901316 25 C 7.291024 9.329921 10.681085 10.356867 8.575391 26 H 7.041211 9.113097 10.272324 9.720886 7.821186 27 H 9.391827 11.412412 12.623512 12.102739 10.230433 28 H 10.317540 12.222640 13.741458 13.620039 11.950925 29 H 9.250577 10.988228 12.799271 13.113904 11.705869 30 H 6.838314 8.565284 10.479776 10.947512 9.663835 31 H 4.531770 6.402228 8.215948 8.580728 7.298001 32 H 5.103226 7.356857 8.579510 8.053847 6.070078 16 17 18 19 20 16 H 0.000000 17 H 2.280127 0.000000 18 O 4.148800 3.285799 0.000000 19 C 5.764013 3.951059 2.810060 0.000000 20 C 6.968289 5.001426 4.270522 1.462822 0.000000 21 C 8.206697 6.261055 5.053870 2.469025 1.405508 22 C 9.394464 7.372731 6.430952 3.757516 2.433940 23 C 9.523483 7.454223 7.078098 4.274848 2.812669 24 C 8.489667 6.442616 6.549221 3.785697 2.429862 25 C 7.154623 5.134804 5.206769 2.516830 1.406343 26 H 6.410972 4.452445 5.086734 2.751518 2.164321 27 H 8.838877 6.829320 7.339351 4.664163 3.413062 28 H 10.546167 8.462514 8.164808 5.362461 3.900326 29 H 10.338596 8.334715 7.147944 4.621191 3.416744 30 H 8.347929 6.519035 4.791385 2.661857 2.157274 31 H 6.070554 4.498336 2.432954 1.091326 2.187673 32 H 4.398603 2.330783 3.324819 2.130456 2.797783 21 22 23 24 25 21 C 0.000000 22 C 1.393615 0.000000 23 C 2.416638 1.396153 0.000000 24 C 2.786128 2.415770 1.397940 0.000000 25 C 2.417809 2.792894 2.420883 1.392431 0.000000 26 H 3.407009 3.880425 3.403288 2.149467 1.087811 27 H 3.873976 3.402123 2.157611 1.087908 2.150352 28 H 3.403244 2.158626 1.087659 2.159562 3.405743 29 H 2.152895 1.087769 2.157588 3.403385 3.880654 30 H 1.088931 2.155394 3.403575 3.875054 3.403925 31 H 2.667864 4.055310 4.853025 4.608745 3.456060 32 H 4.151275 5.149627 5.149570 4.142162 2.808562 26 27 28 29 30 26 H 0.000000 27 H 2.469592 0.000000 28 H 4.299132 2.486684 0.000000 29 H 4.968147 4.303129 2.488487 0.000000 30 H 4.306741 4.962889 4.303011 2.479763 0.000000 31 H 3.802678 5.563755 5.920681 4.732381 2.409288 32 H 2.219465 4.620408 6.162903 6.163449 4.633323 31 32 31 H 0.000000 32 H 3.066951 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108634 0.518622 0.496812 2 6 0 -0.302742 0.151910 0.787404 3 6 0 -1.196530 1.309754 1.024542 4 6 0 -2.519489 1.449838 0.759334 5 6 0 -3.525636 0.537472 0.198936 6 6 0 -4.548722 1.128141 -0.568486 7 6 0 -5.554188 0.353634 -1.139845 8 6 0 -5.576553 -1.026700 -0.926776 9 6 0 -4.582689 -1.618672 -0.145671 10 6 0 -3.565623 -0.850418 0.421334 11 1 0 -2.797502 -1.315432 1.024261 12 1 0 -4.602733 -2.691416 0.034186 13 1 0 -6.363139 -1.635625 -1.367269 14 1 0 -6.330129 0.827678 -1.737132 15 1 0 -4.538173 2.205080 -0.731944 16 1 0 -2.910443 2.452901 0.945072 17 1 0 -0.684799 2.206300 1.374808 18 8 0 -0.663147 -1.032301 0.820312 19 6 0 2.026174 -0.442268 0.258305 20 6 0 3.440926 -0.235175 -0.050625 21 6 0 4.329326 -1.315473 0.087765 22 6 0 5.689035 -1.159616 -0.175036 23 6 0 6.183370 0.078069 -0.590984 24 6 0 5.307449 1.156470 -0.746070 25 6 0 3.948903 1.003246 -0.481987 26 1 0 3.273984 1.843371 -0.630332 27 1 0 5.685827 2.118755 -1.084272 28 1 0 7.243297 0.200912 -0.801854 29 1 0 6.363639 -2.004873 -0.058027 30 1 0 3.944423 -2.281408 0.411169 31 1 0 1.676255 -1.474184 0.319113 32 1 0 1.374807 1.573349 0.486017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4114404 0.1313276 0.1261662 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1072.5219522932 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011446 0.001545 0.001018 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744892923 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10317899D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1436337802 words. Actual scratch disk usage= 1422083210 words. GetIJB would need an additional 58469048 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174405374D+00 E2= -0.3120819210D+00 alpha-beta T2 = 0.6122022913D+00 E2= -0.1696430088D+01 beta-beta T2 = 0.1174405374D+00 E2= -0.3120819210D+00 ANorm= 0.1359074452D+01 E2 = -0.2320593930D+01 EUMP2 = -0.72906548685282D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=7.18D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.18D-04 Max=9.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.93D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.27D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=4.12D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.62D-06 Max=2.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.76D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.00D-07 Max=2.60D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-07 Max=6.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.17D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=4.82D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.00D-09 Max=1.88D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.13D-09 Max=4.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.30D-10 Max=1.62D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.41D-10 Max=7.33D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.89D-11 Max=2.80D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.65D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.35D-11 Max=3.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434805 -0.000358294 0.000904415 2 6 0.001482995 0.000601210 -0.001170125 3 6 -0.000779337 -0.000077283 -0.000530594 4 6 0.000166379 -0.000325134 0.001130610 5 6 0.000179147 -0.000162716 -0.001303360 6 6 0.000577584 0.000102305 0.000130006 7 6 0.000336024 0.000333999 0.000568299 8 6 -0.000390502 0.000300130 0.000466606 9 6 -0.000428729 -0.000124920 0.000004830 10 6 -0.000099133 0.000237358 0.000003735 11 1 -0.000050845 -0.000362555 -0.000503362 12 1 0.000249406 -0.000006216 -0.000131127 13 1 0.000224813 -0.000177156 -0.000155322 14 1 -0.000150143 -0.000028594 -0.000289089 15 1 -0.000111547 -0.000189374 0.000075751 16 1 -0.000234913 0.000419214 0.000065234 17 1 -0.000226330 -0.000146520 0.000258837 18 8 -0.000368298 -0.000114857 0.000760960 19 6 -0.000014851 0.000523249 -0.000812698 20 6 0.000009865 -0.000463007 0.001020641 21 6 -0.000248053 -0.000098019 0.000278652 22 6 -0.000447509 -0.000127053 -0.000393589 23 6 -0.000218981 0.000101148 -0.000580363 24 6 0.000527099 0.000315020 -0.000160216 25 6 0.000285150 0.000083294 -0.000085360 26 1 -0.000258916 0.000206841 -0.000168730 27 1 -0.000149395 -0.000167045 0.000165839 28 1 0.000033787 -0.000069260 0.000233034 29 1 0.000200721 0.000064925 0.000171189 30 1 0.000157193 0.000100514 -0.000059561 31 1 0.000191320 -0.000159901 -0.000065720 32 1 -0.000009196 -0.000231303 0.000170577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482995 RMS 0.000417604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326695 RMS 0.000315266 Search for a local minimum. Step number 40 out of a maximum of 166 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 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 35 36 37 38 39 40 DE= -4.80D-05 DEPred=-1.49D-04 R= 3.22D-01 Trust test= 3.22D-01 RLast= 3.97D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00000 0.00028 0.00107 0.00325 0.00418 Eigenvalues --- 0.01549 0.02203 0.02533 0.02664 0.02736 Eigenvalues --- 0.02750 0.02756 0.02785 0.02789 0.02792 Eigenvalues --- 0.02802 0.02819 0.02835 0.02840 0.02856 Eigenvalues --- 0.02863 0.02871 0.02872 0.02877 0.02882 Eigenvalues --- 0.02896 0.03037 0.03468 0.04484 0.15586 Eigenvalues --- 0.15733 0.15866 0.15942 0.15975 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16001 0.16010 Eigenvalues --- 0.16052 0.16146 0.16412 0.19822 0.21744 Eigenvalues --- 0.21934 0.21985 0.22003 0.22078 0.22406 Eigenvalues --- 0.23017 0.23152 0.23741 0.24999 0.25774 Eigenvalues --- 0.26799 0.33014 0.33129 0.33161 0.33169 Eigenvalues --- 0.33214 0.33218 0.33230 0.33251 0.33262 Eigenvalues --- 0.33339 0.33385 0.33577 0.34482 0.35142 Eigenvalues --- 0.41660 0.45838 0.49733 0.50207 0.50276 Eigenvalues --- 0.50897 0.52944 0.53594 0.54604 0.55399 Eigenvalues --- 0.55495 0.56115 0.56473 0.56556 0.56955 Eigenvalues --- 0.57142 0.57230 0.61845 0.99528 1.10566 Eigenvalue 1 is 4.27D-06 Eigenvector: D13 D17 D2 D1 D9 1 -0.34614 0.28039 0.27376 0.25875 0.24411 D15 D4 D11 D3 D14 1 -0.23334 0.23214 0.22852 0.21713 -0.17485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.76003178D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36179 0.32095 -0.04130 0.06066 0.29790 Iteration 1 RMS(Cart)= 0.07460071 RMS(Int)= 0.00154313 Iteration 2 RMS(Cart)= 0.00282076 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80985 -0.00066 -0.00075 0.00041 -0.00034 2.80952 R2 2.55083 0.00017 0.00071 -0.00125 -0.00054 2.55029 R3 2.05573 -0.00015 -0.00097 0.00198 0.00101 2.05675 R4 2.80017 -0.00077 -0.00085 -0.00214 -0.00299 2.79718 R5 2.34001 0.00069 0.00068 0.00013 0.00080 2.34081 R6 2.56347 0.00013 0.00229 0.00071 0.00299 2.56646 R7 2.06002 -0.00033 -0.00050 -0.00041 -0.00091 2.05911 R8 2.77654 -0.00113 -0.00303 -0.00331 -0.00634 2.77020 R9 2.06446 -0.00018 -0.00012 -0.00051 -0.00063 2.06383 R10 2.66212 0.00045 0.00098 0.00094 0.00192 2.66404 R11 2.65727 0.00002 0.00180 -0.00060 0.00119 2.65846 R12 2.63023 0.00034 -0.00013 0.00086 0.00073 2.63096 R13 2.05852 -0.00019 -0.00012 -0.00051 -0.00063 2.05790 R14 2.63969 0.00041 -0.00046 0.00099 0.00053 2.64022 R15 2.05586 -0.00028 -0.00021 -0.00064 -0.00085 2.05501 R16 2.63772 0.00050 0.00055 0.00086 0.00142 2.63914 R17 2.05585 -0.00027 -0.00017 -0.00061 -0.00078 2.05506 R18 2.63624 0.00019 -0.00031 -0.00030 -0.00061 2.63563 R19 2.05584 -0.00024 -0.00004 -0.00072 -0.00076 2.05508 R20 2.04385 0.00058 0.00041 0.00150 0.00191 2.04576 R21 2.76433 -0.00040 -0.00014 -0.00239 -0.00254 2.76180 R22 2.06231 -0.00013 -0.00026 0.00015 -0.00011 2.06220 R23 2.65602 0.00022 0.00009 0.00033 0.00042 2.65644 R24 2.65760 0.00049 0.00059 -0.00001 0.00057 2.65818 R25 2.63355 0.00036 0.00006 0.00062 0.00068 2.63423 R26 2.05778 -0.00019 -0.00016 -0.00032 -0.00047 2.05731 R27 2.63835 0.00021 -0.00006 0.00049 0.00044 2.63878 R28 2.05558 -0.00027 -0.00015 -0.00069 -0.00084 2.05474 R29 2.64172 0.00039 0.00007 0.00111 0.00117 2.64290 R30 2.05538 -0.00025 -0.00017 -0.00061 -0.00078 2.05460 R31 2.63131 0.00022 0.00008 0.00017 0.00025 2.63157 R32 2.05585 -0.00027 -0.00013 -0.00085 -0.00099 2.05486 R33 2.05566 -0.00023 -0.00069 0.00099 0.00030 2.05597 A1 2.09923 -0.00002 0.00030 -0.00220 -0.00190 2.09733 A2 2.06384 -0.00018 -0.00077 0.00074 -0.00002 2.06381 A3 2.12012 0.00020 0.00044 0.00144 0.00189 2.12201 A4 1.99446 0.00100 -0.00007 -0.00023 -0.00029 1.99417 A5 2.11451 0.00003 -0.00187 -0.00240 -0.00428 2.11023 A6 2.17421 -0.00103 0.00194 0.00263 0.00457 2.17878 A7 2.26225 -0.00105 0.01009 -0.00071 0.00939 2.27164 A8 1.99424 0.00056 -0.00493 0.00162 -0.00330 1.99095 A9 2.02161 0.00050 -0.00472 -0.00164 -0.00635 2.01526 A10 2.31622 -0.00133 0.01068 0.00039 0.01103 2.32725 A11 1.99389 0.00084 -0.00524 -0.00057 -0.00585 1.98804 A12 1.97135 0.00048 -0.00533 0.00089 -0.00448 1.96688 A13 2.03168 0.00039 -0.00315 0.00496 0.00180 2.03348 A14 2.17979 -0.00056 0.00473 -0.00491 -0.00019 2.17960 A15 2.07071 0.00017 -0.00136 -0.00078 -0.00214 2.06856 A16 2.11173 -0.00006 0.00122 0.00039 0.00160 2.11333 A17 2.08201 0.00001 -0.00016 -0.00066 -0.00083 2.08118 A18 2.08924 0.00004 -0.00106 0.00007 -0.00101 2.08823 A19 2.09303 -0.00010 -0.00021 -0.00060 -0.00082 2.09221 A20 2.09225 0.00000 -0.00017 0.00006 -0.00013 2.09213 A21 2.09776 0.00011 0.00037 0.00035 0.00071 2.09846 A22 2.08638 0.00000 -0.00029 -0.00017 -0.00047 2.08591 A23 2.09776 -0.00001 0.00019 -0.00013 0.00004 2.09781 A24 2.09904 0.00001 0.00009 0.00030 0.00038 2.09942 A25 2.10948 0.00004 0.00083 -0.00007 0.00073 2.11020 A26 2.09162 0.00011 -0.00011 0.00054 0.00038 2.09200 A27 2.08205 -0.00016 -0.00073 -0.00061 -0.00138 2.08067 A28 2.09439 -0.00006 -0.00016 0.00086 0.00070 2.09509 A29 2.08556 -0.00018 -0.00078 -0.00153 -0.00231 2.08325 A30 2.10317 0.00024 0.00097 0.00059 0.00155 2.10472 A31 2.20674 0.00097 0.00335 0.00147 0.00482 2.21156 A32 2.03231 -0.00057 -0.00195 -0.00059 -0.00254 2.02978 A33 2.04399 -0.00040 -0.00140 -0.00102 -0.00242 2.04157 A34 2.07340 -0.00040 -0.00151 -0.00026 -0.00177 2.07162 A35 2.13978 0.00064 0.00251 -0.00006 0.00244 2.14223 A36 2.07001 -0.00025 -0.00100 0.00032 -0.00067 2.06934 A37 2.10852 0.00019 0.00071 0.00020 0.00092 2.10944 A38 2.08016 -0.00014 -0.00058 0.00022 -0.00036 2.07980 A39 2.09449 -0.00005 -0.00013 -0.00043 -0.00056 2.09392 A40 2.09529 0.00000 0.00001 -0.00043 -0.00043 2.09487 A41 2.09197 -0.00005 -0.00003 -0.00047 -0.00050 2.09146 A42 2.09592 0.00005 0.00002 0.00091 0.00093 2.09685 A43 2.08870 -0.00008 -0.00030 -0.00002 -0.00032 2.08838 A44 2.09778 0.00004 0.00015 -0.00013 0.00001 2.09779 A45 2.09667 0.00005 0.00015 0.00014 0.00030 2.09697 A46 2.10065 0.00004 0.00014 0.00021 0.00036 2.10100 A47 2.09313 0.00003 -0.00009 0.00081 0.00071 2.09385 A48 2.08936 -0.00007 -0.00004 -0.00103 -0.00108 2.08828 A49 2.10306 0.00011 0.00043 -0.00031 0.00013 2.10319 A50 2.09187 0.00011 0.00095 0.00012 0.00108 2.09295 A51 2.08805 -0.00023 -0.00139 0.00012 -0.00127 2.08678 D1 -3.13843 0.00000 -0.01099 -0.02319 -0.03419 3.11056 D2 0.00350 -0.00012 -0.01064 -0.02559 -0.03622 -0.03272 D3 0.00647 0.00005 -0.01024 -0.01829 -0.02853 -0.02206 D4 -3.13478 -0.00007 -0.00988 -0.02069 -0.03056 3.11785 D5 3.13246 -0.00003 0.00043 0.00008 0.00052 3.13298 D6 -0.02766 -0.00018 0.00188 -0.00916 -0.00728 -0.03494 D7 -0.01256 -0.00008 -0.00035 -0.00499 -0.00534 -0.01790 D8 3.11051 -0.00023 0.00109 -0.01423 -0.01314 3.09737 D9 2.59496 0.00004 0.03999 -0.04265 -0.00266 2.59229 D10 -0.43251 -0.00009 0.03516 -0.03450 0.00065 -0.43185 D11 -0.54699 0.00017 0.03962 -0.04016 -0.00054 -0.54753 D12 2.70873 0.00004 0.03478 -0.03201 0.00278 2.71151 D13 0.03389 -0.00010 -0.00291 0.03547 0.03256 0.06645 D14 -3.03887 0.00003 -0.00459 0.02144 0.01685 -3.02202 D15 3.05987 0.00004 0.00200 0.02739 0.02939 3.08926 D16 -0.01288 0.00017 0.00032 0.01336 0.01368 0.00079 D17 -2.57819 -0.00020 -0.07883 -0.02713 -0.10598 -2.68417 D18 0.61256 -0.00019 -0.08483 -0.00953 -0.09435 0.51821 D19 0.49524 -0.00031 -0.07718 -0.01328 -0.09046 0.40478 D20 -2.59719 -0.00030 -0.08318 0.00433 -0.07884 -2.67603 D21 -3.13709 -0.00002 -0.00421 0.00557 0.00133 -3.13576 D22 0.02640 -0.00003 -0.00416 0.01599 0.01182 0.03822 D23 -0.04144 -0.00005 0.00154 -0.01102 -0.00947 -0.05092 D24 3.12205 -0.00006 0.00159 -0.00059 0.00101 3.12306 D25 3.12342 0.00001 0.00613 -0.00877 -0.00265 3.12077 D26 -0.02997 0.00005 0.00886 -0.01675 -0.00790 -0.03787 D27 0.03200 0.00002 0.00005 0.00905 0.00908 0.04109 D28 -3.12139 0.00005 0.00277 0.00107 0.00384 -3.11755 D29 0.02851 0.00004 -0.00220 0.01359 0.01138 0.03989 D30 -3.13133 0.00007 -0.00212 0.00196 -0.00015 -3.13148 D31 -3.13508 0.00006 -0.00224 0.00311 0.00086 -3.13422 D32 -0.01173 0.00008 -0.00216 -0.00852 -0.01067 -0.02240 D33 -0.00570 -0.00001 0.00128 -0.01397 -0.01268 -0.01839 D34 3.13641 -0.00010 -0.00017 -0.00201 -0.00218 3.13424 D35 -3.12899 -0.00003 0.00120 -0.00231 -0.00110 -3.13009 D36 0.01313 -0.00012 -0.00025 0.00965 0.00940 0.02253 D37 -0.00337 -0.00002 0.00032 0.01223 0.01256 0.00919 D38 3.12766 -0.00006 -0.00071 -0.00335 -0.00406 3.12360 D39 3.13770 0.00007 0.00177 0.00026 0.00204 3.13975 D40 -0.01446 0.00002 0.00074 -0.01532 -0.01458 -0.02903 D41 -0.01014 0.00002 -0.00100 -0.00986 -0.01087 -0.02102 D42 -3.13981 -0.00001 -0.00375 -0.00179 -0.00554 3.13783 D43 -3.14123 0.00006 0.00002 0.00562 0.00563 -3.13560 D44 0.01229 0.00003 -0.00273 0.01370 0.01097 0.02325 D45 2.84046 -0.00014 0.00074 0.01056 0.01131 2.85177 D46 -0.30174 -0.00018 0.00140 0.00888 0.01029 -0.29146 D47 -0.28249 0.00001 -0.00071 0.01986 0.01915 -0.26334 D48 2.85849 -0.00003 -0.00004 0.01818 0.01813 2.87662 D49 -3.12392 0.00002 0.00011 -0.00057 -0.00046 -3.12438 D50 0.01043 -0.00001 0.00018 -0.00058 -0.00039 0.01004 D51 0.01826 0.00006 -0.00053 0.00105 0.00052 0.01878 D52 -3.13057 0.00003 -0.00045 0.00104 0.00059 -3.12999 D53 3.12574 -0.00002 -0.00006 0.00025 0.00019 3.12593 D54 -0.03754 -0.00011 -0.00003 -0.00286 -0.00290 -0.04043 D55 -0.01646 -0.00006 0.00060 -0.00143 -0.00083 -0.01729 D56 3.10344 -0.00014 0.00063 -0.00454 -0.00392 3.09953 D57 -0.00838 -0.00002 0.00027 0.00008 0.00035 -0.00802 D58 3.13614 -0.00001 0.00019 -0.00006 0.00013 3.13627 D59 3.14051 0.00001 0.00020 0.00009 0.00029 3.14080 D60 0.00184 0.00002 0.00012 -0.00006 0.00007 0.00191 D61 -0.00359 -0.00002 -0.00010 -0.00083 -0.00092 -0.00452 D62 -3.13587 0.00000 -0.00037 0.00075 0.00038 -3.13549 D63 3.13506 -0.00002 -0.00002 -0.00069 -0.00070 3.13436 D64 0.00279 0.00000 -0.00029 0.00089 0.00060 0.00339 D65 0.00534 0.00001 0.00017 0.00044 0.00061 0.00595 D66 -3.12566 0.00004 -0.00060 0.00199 0.00139 -3.12427 D67 3.13762 -0.00001 0.00044 -0.00114 -0.00070 3.13692 D68 0.00662 0.00002 -0.00033 0.00041 0.00008 0.00671 D69 0.00485 0.00003 -0.00042 0.00070 0.00028 0.00514 D70 -3.11510 0.00011 -0.00048 0.00381 0.00333 -3.11177 D71 3.13588 0.00000 0.00035 -0.00084 -0.00049 3.13539 D72 0.01593 0.00008 0.00029 0.00227 0.00256 0.01848 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.318745 0.001800 NO RMS Displacement 0.075149 0.001200 NO Predicted change in Energy=-5.022765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010166 -0.452000 -0.060418 2 6 0 0.042429 -0.915511 1.351845 3 6 0 1.380360 -0.853086 1.981965 4 6 0 1.729756 -0.630834 3.275410 5 6 0 0.958712 -0.447586 4.508638 6 6 0 1.575670 0.301766 5.531005 7 6 0 0.931946 0.528464 6.744503 8 6 0 -0.326375 -0.031162 6.979986 9 6 0 -0.936450 -0.796299 5.983596 10 6 0 -0.302077 -1.018165 4.761475 11 1 0 -0.778170 -1.614992 3.993954 12 1 0 -1.908333 -1.248502 6.166942 13 1 0 -0.830883 0.136881 7.928602 14 1 0 1.422402 1.117337 7.516035 15 1 0 2.559394 0.734065 5.354067 16 1 0 2.805390 -0.523504 3.431120 17 1 0 2.207528 -0.896137 1.273979 18 8 0 -0.987392 -1.310677 1.915490 19 6 0 -1.142481 -0.492072 -0.761202 20 6 0 -1.338697 -0.065989 -2.145353 21 6 0 -2.491078 -0.494824 -2.826672 22 6 0 -2.713427 -0.132238 -4.154173 23 6 0 -1.790300 0.675014 -4.822057 24 6 0 -0.647253 1.120488 -4.150516 25 6 0 -0.423004 0.757666 -2.824880 26 1 0 0.456262 1.134438 -2.306602 27 1 0 0.066825 1.762557 -4.660663 28 1 0 -1.963819 0.964138 -5.855692 29 1 0 -3.608137 -0.477474 -4.666594 30 1 0 -3.211738 -1.123614 -2.306579 31 1 0 -2.008753 -0.907507 -0.243656 32 1 0 0.935915 -0.092701 -0.505922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486732 0.000000 3 C 2.491913 1.480206 0.000000 4 C 3.757223 2.574532 1.358115 0.000000 5 C 4.666481 3.320222 2.593511 1.465926 0.000000 6 C 5.855167 4.614972 3.737314 2.445647 1.409751 7 C 6.936710 5.653058 4.979109 3.743671 2.439771 8 C 7.060996 5.709120 5.344972 4.279154 2.816455 9 C 6.127376 4.735560 4.624272 3.803985 2.426673 10 C 4.865048 3.428527 3.253233 2.546912 1.406797 11 H 4.290916 2.853664 3.047599 2.788290 2.155109 12 H 6.564684 5.205911 5.337218 4.688087 3.407548 13 H 8.054725 6.717435 6.421225 5.366418 3.903896 14 H 7.865105 6.635814 5.874544 4.597115 3.421758 15 H 6.100980 5.007393 3.908995 2.621462 2.161765 16 H 4.473168 3.480088 2.058977 1.092133 2.139399 17 H 2.608884 2.166586 1.089634 2.074700 3.496249 18 O 2.374166 1.238702 2.412480 3.113593 3.355096 19 C 1.349555 2.459325 3.744332 4.956131 5.673465 20 C 2.513044 3.854814 5.004753 6.254529 7.049774 21 C 3.729640 4.904655 6.183799 7.420872 8.106175 22 C 4.927376 6.206810 7.411538 8.671170 9.414264 23 C 5.213928 6.633682 7.660476 8.925526 9.791792 24 C 4.431006 5.907362 6.753779 7.991350 8.945330 25 C 3.048471 4.523404 5.380744 6.616332 7.559251 26 H 2.785880 4.213998 4.816224 5.991397 7.014468 27 H 5.105852 6.582013 7.258889 8.454284 9.473980 28 H 6.283889 7.714059 8.712904 9.978149 10.860640 29 H 5.857441 7.052667 8.320427 9.570373 10.248994 30 H 3.984592 4.900712 6.289051 7.471265 8.018533 31 H 2.077763 2.598660 4.054928 5.141675 5.621537 32 H 1.088384 2.219602 2.639185 3.901057 5.027155 6 7 8 9 10 6 C 0.000000 7 C 1.392246 0.000000 8 C 2.414158 1.397142 0.000000 9 C 2.778728 2.413479 1.396574 0.000000 10 C 2.420811 2.801299 2.428283 1.394716 0.000000 11 H 3.402506 3.883867 3.410135 2.157310 1.082568 12 H 3.866008 3.399761 2.155354 1.087501 2.146730 13 H 3.401052 2.159397 1.087492 2.159865 3.412398 14 H 2.151509 1.087465 2.159773 3.402140 3.888676 15 H 1.088992 2.150389 3.399536 3.867719 3.407271 16 H 2.569591 3.949042 4.758655 4.537722 3.416268 17 H 4.467268 5.795104 6.302964 5.663485 4.298330 18 O 4.716058 5.512319 5.265284 4.100813 2.941912 19 C 6.900028 7.853683 7.797721 6.754798 5.610972 20 C 8.219200 9.194495 9.181385 8.171596 7.048794 21 C 9.328652 10.216242 10.053431 8.951457 7.914897 22 C 10.601291 11.511143 11.387613 10.313728 9.278376 23 C 10.892886 11.883494 11.913437 10.938737 9.845088 24 C 9.967123 11.024781 11.194522 10.317846 9.171508 25 C 8.603683 9.667550 9.837021 8.959224 7.792367 26 H 7.960810 9.083831 9.392117 8.625241 7.427415 27 H 10.405797 11.504314 11.784598 10.993387 9.830829 28 H 11.942512 12.936003 12.977923 12.013466 10.927724 29 H 11.466040 12.322231 12.108343 10.984812 10.005541 30 H 9.294014 10.090668 9.785656 8.602969 7.644255 31 H 6.903415 7.716482 7.468560 6.319879 5.289265 32 H 6.083533 7.276986 7.591837 6.790777 5.489498 11 12 13 14 15 11 H 0.000000 12 H 2.476582 0.000000 13 H 4.307353 2.486691 0.000000 14 H 4.971237 4.302446 2.491746 0.000000 15 H 4.302012 4.954990 4.298702 2.472601 0.000000 16 H 3.788144 5.498139 5.821162 4.614276 2.310783 17 H 4.102367 6.403558 7.388036 6.605586 4.407775 18 O 2.111017 4.350499 6.186876 6.562657 5.346445 19 C 4.899508 7.011269 8.718105 8.813709 7.252847 20 C 6.356469 8.415288 10.088786 10.117626 8.489788 21 C 7.121080 9.043933 10.900973 11.175240 9.692364 22 C 8.505043 10.412475 12.231511 12.444287 10.906867 23 C 9.164638 11.156700 12.798022 12.757179 11.066925 24 C 8.592577 10.660787 12.120490 11.848708 10.038376 25 C 7.228565 9.331869 10.779105 10.510443 8.705770 26 H 6.984282 9.114311 10.363940 9.870051 7.954200 27 H 9.328679 11.410730 12.725498 12.268899 10.371379 28 H 10.250522 12.224671 13.855492 13.794674 12.090123 29 H 9.181925 10.993148 12.912378 13.276527 11.828774 30 H 6.772033 8.574090 10.583773 11.089674 9.769464 31 H 4.469028 6.420446 8.322495 8.722707 7.409266 32 H 5.050183 7.345253 8.620643 8.127279 6.136668 16 17 18 19 20 16 H 0.000000 17 H 2.269262 0.000000 18 O 4.159564 3.284950 0.000000 19 C 5.758666 3.940532 2.803364 0.000000 20 C 6.962746 4.995668 4.261821 1.461480 0.000000 21 C 8.198375 6.249264 5.041309 2.466757 1.405730 22 C 9.388669 7.366423 6.419403 3.756276 2.435083 23 C 9.522172 7.457400 7.069808 4.274612 2.813854 24 C 8.491446 6.453038 6.543905 3.785902 2.430329 25 C 7.155520 5.143483 5.202662 2.517590 1.406647 26 H 6.417837 4.473335 5.088103 2.754955 2.165388 27 H 8.843233 6.846258 7.334980 4.663858 3.412602 28 H 10.545298 8.467170 8.155947 5.361807 3.901096 29 H 10.329976 8.323920 7.133467 4.618631 3.417064 30 H 8.335896 6.499277 4.775833 2.658733 2.157047 31 H 6.068559 4.481113 2.422321 1.091268 2.184853 32 H 4.379592 2.330356 3.323525 2.131759 2.803981 21 22 23 24 25 21 C 0.000000 22 C 1.393975 0.000000 23 C 2.416851 1.396383 0.000000 24 C 2.785944 2.416280 1.398561 0.000000 25 C 2.417780 2.793740 2.421786 1.392565 0.000000 26 H 3.407606 3.881355 3.403767 2.148943 1.087970 27 H 3.873262 3.402437 2.158173 1.087386 2.149381 28 H 3.403165 2.158499 1.087245 2.159958 3.406253 29 H 2.152541 1.087322 2.157991 3.403917 3.881050 30 H 1.088681 2.155167 3.403407 3.874621 3.403658 31 H 2.659872 4.048426 4.849108 4.607603 3.456894 32 H 4.158349 5.160329 5.162428 4.154673 2.819105 26 27 28 29 30 26 H 0.000000 27 H 2.467347 0.000000 28 H 4.299051 2.487787 0.000000 29 H 4.968617 4.303849 2.489173 0.000000 30 H 4.307323 4.961922 4.302582 2.478769 0.000000 31 H 3.808095 5.563022 5.916082 4.722852 2.397817 32 H 2.231229 4.632404 6.176196 6.173139 4.637691 31 32 31 H 0.000000 32 H 3.066556 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118901 0.518194 0.457576 2 6 0 -0.290338 0.138779 0.741237 3 6 0 -1.191791 1.287032 0.985992 4 6 0 -2.515684 1.433238 0.720653 5 6 0 -3.539446 0.532520 0.182547 6 6 0 -4.627757 1.139320 -0.476824 7 6 0 -5.657538 0.374405 -1.017939 8 6 0 -5.644816 -1.014723 -0.869057 9 6 0 -4.584202 -1.624816 -0.195779 10 6 0 -3.543713 -0.865532 0.339108 11 1 0 -2.725800 -1.343475 0.863077 12 1 0 -4.576927 -2.704027 -0.061955 13 1 0 -6.450050 -1.616648 -1.283694 14 1 0 -6.482930 0.862602 -1.530747 15 1 0 -4.644969 2.222371 -0.589109 16 1 0 -2.895288 2.440650 0.904439 17 1 0 -0.684182 2.182060 1.344547 18 8 0 -0.637844 -1.050040 0.759500 19 6 0 2.050177 -0.436734 0.252305 20 6 0 3.465571 -0.227130 -0.045434 21 6 0 4.355984 -1.302685 0.117120 22 6 0 5.718290 -1.147454 -0.134259 23 6 0 6.213723 0.085799 -0.562652 24 6 0 5.335803 1.159518 -0.742530 25 6 0 3.974888 1.006347 -0.490169 26 1 0 3.299816 1.842234 -0.661197 27 1 0 5.713708 2.117563 -1.091452 28 1 0 7.274925 0.208351 -0.764969 29 1 0 6.392783 -1.989384 0.001691 30 1 0 3.970564 -2.264779 0.450367 31 1 0 1.710890 -1.470069 0.341573 32 1 0 1.371900 1.576407 0.430067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4667018 0.1298592 0.1244468 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.1906286125 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.61D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004168 -0.000857 -0.000520 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744777997 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10385269D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1432859912 words. Actual scratch disk usage= 1418639112 words. GetIJB would need an additional 58466708 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175025654D+00 E2= -0.3121512793D+00 alpha-beta T2 = 0.6122390614D+00 E2= -0.1696379591D+01 beta-beta T2 = 0.1175025654D+00 E2= -0.3121512793D+00 ANorm= 0.1359133618D+01 E2 = -0.2320682149D+01 EUMP2 = -0.72906546014669D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=9.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.94D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.04D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.28D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=1.00D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.95D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.09D-09 Max=5.11D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.32D-10 Max=2.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.45D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.77D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.43D-11 Max=1.10D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.30D-11 Max=3.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589374 -0.000312827 0.000517982 2 6 0.000512209 0.000373443 -0.001227718 3 6 -0.000039723 0.000491199 0.000401416 4 6 0.000547794 -0.000902664 -0.000052911 5 6 -0.000303856 -0.000087111 0.000171519 6 6 -0.000081847 0.000630443 -0.000243984 7 6 0.000261175 -0.000602894 0.000021492 8 6 -0.000362651 0.000553058 -0.000324511 9 6 0.000323684 -0.000327041 0.000430196 10 6 -0.000539472 0.000160018 -0.000261345 11 1 0.000145501 -0.000057801 0.000168345 12 1 -0.000139777 0.000140112 -0.000060361 13 1 0.000075544 -0.000183073 0.000102862 14 1 -0.000049503 0.000156444 -0.000075796 15 1 0.000134979 -0.000106527 0.000051975 16 1 0.000081268 -0.000163006 0.000125315 17 1 -0.000131927 0.000538522 -0.000186178 18 8 -0.000261969 -0.000377167 0.000702370 19 6 -0.000311950 -0.000238338 -0.000531010 20 6 -0.000037009 -0.000148632 0.000171533 21 6 -0.000097315 -0.000011710 -0.000122621 22 6 0.000136724 0.000011276 0.000040128 23 6 0.000008505 0.000036220 0.000042048 24 6 -0.000068998 -0.000015367 0.000027635 25 6 0.000184881 0.000218620 -0.000049845 26 1 -0.000260315 -0.000057584 -0.000123054 27 1 0.000033584 0.000016772 -0.000106245 28 1 0.000033868 0.000003806 -0.000046468 29 1 -0.000026360 0.000019669 -0.000032479 30 1 0.000042467 0.000001131 0.000033745 31 1 0.000004081 0.000343546 0.000159237 32 1 -0.000402964 -0.000102535 0.000276728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227718 RMS 0.000304943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000761468 RMS 0.000186131 Search for a local minimum. Step number 41 out of a maximum of 166 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 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 35 36 37 38 39 40 41 DE= 2.67D-05 DEPred=-5.02D-05 R=-5.32D-01 Trust test=-5.32D-01 RLast= 2.11D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00089 0.00271 0.00309 0.00996 Eigenvalues --- 0.01432 0.02285 0.02388 0.02666 0.02723 Eigenvalues --- 0.02748 0.02760 0.02776 0.02788 0.02800 Eigenvalues --- 0.02802 0.02820 0.02835 0.02838 0.02853 Eigenvalues --- 0.02862 0.02867 0.02872 0.02879 0.02881 Eigenvalues --- 0.02913 0.03103 0.03577 0.04214 0.14734 Eigenvalues --- 0.15622 0.15832 0.15915 0.15981 0.15993 Eigenvalues --- 0.15995 0.15998 0.15998 0.16000 0.16008 Eigenvalues --- 0.16033 0.16124 0.16209 0.17951 0.21343 Eigenvalues --- 0.21948 0.21964 0.22005 0.22061 0.22417 Eigenvalues --- 0.23043 0.23162 0.24120 0.25247 0.25477 Eigenvalues --- 0.25993 0.32841 0.33144 0.33156 0.33168 Eigenvalues --- 0.33202 0.33215 0.33226 0.33240 0.33262 Eigenvalues --- 0.33275 0.33354 0.33589 0.34350 0.35067 Eigenvalues --- 0.41092 0.45755 0.49538 0.50209 0.50249 Eigenvalues --- 0.50732 0.52888 0.53518 0.54572 0.55411 Eigenvalues --- 0.55508 0.55740 0.56315 0.56551 0.56889 Eigenvalues --- 0.57035 0.57257 0.60929 1.01330 1.14283 Eigenvalue 1 is 3.16D-06 Eigenvector: D46 D45 D48 D47 D20 1 0.33812 0.33600 0.32534 0.32322 -0.25408 D19 D1 D2 D11 D18 1 -0.23702 0.23087 0.22417 0.21261 -0.20729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.17874211D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.15270 0.32660 0.14024 0.16779 0.21267 Iteration 1 RMS(Cart)= 0.06533945 RMS(Int)= 0.00110755 Iteration 2 RMS(Cart)= 0.00269871 RMS(Int)= 0.00001060 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00001054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80952 -0.00031 -0.00030 -0.00196 -0.00225 2.80726 R2 2.55029 0.00058 0.00069 0.00017 0.00086 2.55115 R3 2.05675 -0.00049 -0.00133 -0.00003 -0.00136 2.05539 R4 2.79718 0.00005 0.00046 -0.00252 -0.00206 2.79513 R5 2.34081 0.00066 0.00017 0.00134 0.00151 2.34232 R6 2.56646 -0.00006 -0.00042 0.00127 0.00086 2.56732 R7 2.05911 0.00000 0.00034 -0.00048 -0.00014 2.05897 R8 2.77020 0.00030 0.00254 -0.00206 0.00048 2.77068 R9 2.06383 0.00008 0.00032 -0.00037 -0.00005 2.06378 R10 2.66404 -0.00001 -0.00007 0.00125 0.00118 2.66522 R11 2.65846 0.00030 0.00041 0.00075 0.00115 2.65961 R12 2.63096 -0.00016 -0.00080 0.00024 -0.00056 2.63041 R13 2.05790 0.00007 0.00032 -0.00038 -0.00007 2.05783 R14 2.64022 0.00004 -0.00048 0.00035 -0.00013 2.64009 R15 2.05501 0.00001 0.00037 -0.00053 -0.00016 2.05485 R16 2.63914 -0.00010 -0.00082 0.00061 -0.00022 2.63893 R17 2.05506 0.00003 0.00038 -0.00050 -0.00012 2.05494 R18 2.63563 0.00015 0.00041 0.00023 0.00063 2.63626 R19 2.05508 0.00006 0.00043 -0.00050 -0.00006 2.05502 R20 2.04576 -0.00015 -0.00127 0.00033 -0.00094 2.04482 R21 2.76180 0.00019 0.00167 -0.00142 0.00025 2.76204 R22 2.06220 -0.00006 -0.00009 -0.00002 -0.00011 2.06209 R23 2.65644 0.00007 -0.00031 0.00054 0.00023 2.65668 R24 2.65818 0.00022 -0.00016 0.00073 0.00057 2.65875 R25 2.63423 0.00004 -0.00032 0.00044 0.00012 2.63435 R26 2.05731 -0.00001 0.00016 -0.00036 -0.00020 2.05711 R27 2.63878 -0.00002 -0.00028 0.00020 -0.00008 2.63870 R28 2.05474 0.00003 0.00040 -0.00055 -0.00014 2.05460 R29 2.64290 -0.00013 -0.00077 0.00070 -0.00007 2.64283 R30 2.05460 0.00004 0.00037 -0.00047 -0.00010 2.05450 R31 2.63157 0.00003 -0.00002 0.00016 0.00013 2.63170 R32 2.05486 0.00008 0.00054 -0.00055 -0.00001 2.05485 R33 2.05597 -0.00029 -0.00068 -0.00027 -0.00095 2.05501 A1 2.09733 0.00041 0.00181 -0.00049 0.00131 2.09864 A2 2.06381 -0.00027 -0.00061 -0.00095 -0.00157 2.06224 A3 2.12201 -0.00014 -0.00118 0.00148 0.00030 2.12230 A4 1.99417 0.00032 0.00056 0.00249 0.00306 1.99723 A5 2.11023 0.00044 0.00185 0.00000 0.00185 2.11209 A6 2.17878 -0.00076 -0.00242 -0.00250 -0.00491 2.17387 A7 2.27164 -0.00012 0.00058 0.00107 0.00163 2.27328 A8 1.99095 -0.00009 -0.00074 0.00101 0.00025 1.99120 A9 2.01526 0.00021 0.00103 -0.00147 -0.00046 2.01480 A10 2.32725 -0.00038 0.00079 0.00223 0.00299 2.33024 A11 1.98804 0.00028 -0.00015 -0.00100 -0.00118 1.98686 A12 1.96688 0.00009 -0.00148 -0.00156 -0.00307 1.96381 A13 2.03348 -0.00065 -0.00555 -0.00211 -0.00766 2.02583 A14 2.17960 0.00060 0.00599 0.00298 0.00897 2.18857 A15 2.06856 0.00006 0.00027 -0.00072 -0.00045 2.06812 A16 2.11333 -0.00006 -0.00005 0.00065 0.00060 2.11393 A17 2.08118 0.00004 0.00050 -0.00021 0.00027 2.08145 A18 2.08823 0.00003 -0.00019 -0.00030 -0.00051 2.08772 A19 2.09221 0.00011 0.00054 -0.00010 0.00043 2.09264 A20 2.09213 -0.00008 -0.00005 -0.00019 -0.00028 2.09184 A21 2.09846 -0.00002 -0.00023 0.00048 0.00021 2.09868 A22 2.08591 0.00002 -0.00013 -0.00031 -0.00047 2.08544 A23 2.09781 0.00000 0.00022 0.00021 0.00038 2.09819 A24 2.09942 -0.00002 -0.00008 0.00019 0.00006 2.09948 A25 2.11020 0.00000 0.00039 0.00060 0.00098 2.11118 A26 2.09200 0.00000 -0.00031 0.00040 0.00008 2.09208 A27 2.08067 0.00000 0.00015 -0.00091 -0.00077 2.07990 A28 2.09509 -0.00013 -0.00057 0.00001 -0.00058 2.09451 A29 2.08325 0.00006 0.00061 -0.00061 -0.00002 2.08324 A30 2.10472 0.00007 0.00004 0.00069 0.00072 2.10544 A31 2.21156 0.00012 -0.00217 0.00491 0.00274 2.21430 A32 2.02978 -0.00015 0.00097 -0.00274 -0.00176 2.02801 A33 2.04157 0.00002 0.00126 -0.00211 -0.00085 2.04072 A34 2.07162 0.00005 0.00077 -0.00183 -0.00105 2.07057 A35 2.14223 0.00012 -0.00083 0.00275 0.00192 2.14414 A36 2.06934 -0.00017 0.00006 -0.00092 -0.00086 2.06847 A37 2.10944 0.00001 -0.00043 0.00080 0.00038 2.10981 A38 2.07980 -0.00006 0.00004 -0.00061 -0.00057 2.07923 A39 2.09392 0.00005 0.00038 -0.00018 0.00020 2.09412 A40 2.09487 0.00008 0.00038 -0.00009 0.00029 2.09515 A41 2.09146 -0.00001 0.00026 -0.00034 -0.00008 2.09138 A42 2.09685 -0.00007 -0.00064 0.00044 -0.00020 2.09665 A43 2.08838 -0.00001 0.00006 -0.00041 -0.00034 2.08804 A44 2.09779 0.00004 0.00012 0.00027 0.00039 2.09818 A45 2.09697 -0.00002 -0.00019 0.00016 -0.00003 2.09694 A46 2.10100 -0.00001 -0.00025 0.00035 0.00010 2.10111 A47 2.09385 -0.00007 -0.00057 0.00016 -0.00041 2.09343 A48 2.08828 0.00008 0.00082 -0.00049 0.00033 2.08861 A49 2.10319 0.00010 0.00014 0.00033 0.00047 2.10366 A50 2.09295 -0.00005 -0.00053 0.00110 0.00057 2.09352 A51 2.08678 -0.00005 0.00037 -0.00133 -0.00096 2.08582 D1 3.11056 0.00004 0.03952 0.02591 0.06543 -3.10720 D2 -0.03272 0.00015 0.04290 0.02370 0.06659 0.03387 D3 -0.02206 0.00001 0.03412 0.02142 0.05554 0.03348 D4 3.11785 0.00012 0.03750 0.01920 0.05670 -3.10864 D5 3.13298 0.00003 -0.00168 -0.00076 -0.00244 3.13054 D6 -0.03494 0.00017 0.00269 0.00188 0.00457 -0.03037 D7 -0.01790 0.00006 0.00390 0.00388 0.00779 -0.01011 D8 3.09737 0.00020 0.00827 0.00652 0.01480 3.11217 D9 2.59229 0.00015 0.01794 0.04131 0.05926 2.65155 D10 -0.43185 0.00016 0.00760 0.03480 0.04240 -0.38945 D11 -0.54753 0.00004 0.01442 0.04363 0.05804 -0.48949 D12 2.71151 0.00005 0.00408 0.03711 0.04118 2.75269 D13 0.06645 -0.00056 -0.03884 -0.01031 -0.04915 0.01730 D14 -3.02202 -0.00023 -0.02107 -0.00164 -0.02270 -3.04472 D15 3.08926 -0.00058 -0.02847 -0.00358 -0.03206 3.05720 D16 0.00079 -0.00026 -0.01070 0.00509 -0.00561 -0.00481 D17 -2.68417 0.00033 0.02545 -0.01464 0.01080 -2.67337 D18 0.51821 0.00016 0.00790 -0.01757 -0.00967 0.50854 D19 0.40478 0.00001 0.00787 -0.02323 -0.01535 0.38943 D20 -2.67603 -0.00016 -0.00967 -0.02615 -0.03582 -2.71185 D21 -3.13576 -0.00009 -0.00485 -0.00142 -0.00626 3.14117 D22 0.03822 -0.00019 -0.01767 -0.00674 -0.02440 0.01382 D23 -0.05092 0.00009 0.01165 0.00146 0.01310 -0.03782 D24 3.12306 -0.00001 -0.00117 -0.00387 -0.00505 3.11801 D25 3.12077 0.00008 0.00773 0.00094 0.00868 3.12945 D26 -0.03787 0.00017 0.01650 0.00674 0.02324 -0.01463 D27 0.04109 -0.00006 -0.01003 -0.00200 -0.01202 0.02906 D28 -3.11755 0.00002 -0.00126 0.00380 0.00254 -3.11501 D29 0.03989 -0.00013 -0.01392 -0.00349 -0.01741 0.02248 D30 -3.13148 0.00002 0.00111 0.00422 0.00532 -3.12616 D31 -3.13422 -0.00003 -0.00104 0.00185 0.00081 -3.13340 D32 -0.02240 0.00012 0.01398 0.00957 0.02354 0.00114 D33 -0.01839 0.00015 0.01434 0.00603 0.02037 0.00199 D34 3.13424 -0.00001 -0.00041 -0.00376 -0.00417 3.13007 D35 -3.13009 0.00000 -0.00074 -0.00170 -0.00244 -3.13253 D36 0.02253 -0.00017 -0.01549 -0.01149 -0.02698 -0.00445 D37 0.00919 -0.00013 -0.01299 -0.00664 -0.01963 -0.01044 D38 3.12360 0.00001 0.00186 -0.00266 -0.00079 3.12281 D39 3.13975 0.00004 0.00178 0.00316 0.00493 -3.13851 D40 -0.02903 0.00017 0.01663 0.00713 0.02377 -0.00527 D41 -0.02102 0.00009 0.01094 0.00462 0.01556 -0.00546 D42 3.13783 0.00001 0.00205 -0.00124 0.00081 3.13865 D43 -3.13560 -0.00005 -0.00382 0.00065 -0.00316 -3.13876 D44 0.02325 -0.00013 -0.01271 -0.00520 -0.01791 0.00535 D45 2.85177 -0.00002 -0.03079 0.06597 0.03519 2.88696 D46 -0.29146 -0.00002 -0.02989 0.06615 0.03625 -0.25521 D47 -0.26334 -0.00015 -0.03518 0.06332 0.02815 -0.23519 D48 2.87662 -0.00016 -0.03429 0.06350 0.02921 2.90583 D49 -3.12438 0.00002 0.00238 -0.00324 -0.00085 -3.12524 D50 0.01004 0.00000 0.00124 -0.00204 -0.00080 0.00924 D51 0.01878 0.00002 0.00153 -0.00341 -0.00187 0.01690 D52 -3.12999 0.00001 0.00039 -0.00221 -0.00182 -3.13181 D53 3.12593 -0.00002 -0.00203 0.00283 0.00080 3.12674 D54 -0.04043 -0.00002 -0.00212 0.00707 0.00495 -0.03548 D55 -0.01729 -0.00003 -0.00114 0.00300 0.00187 -0.01543 D56 3.09953 -0.00003 -0.00123 0.00724 0.00601 3.10554 D57 -0.00802 -0.00001 -0.00108 0.00155 0.00047 -0.00755 D58 3.13627 -0.00001 -0.00055 0.00115 0.00060 3.13687 D59 3.14080 0.00001 0.00007 0.00035 0.00042 3.14122 D60 0.00191 0.00001 0.00060 -0.00006 0.00055 0.00246 D61 -0.00452 -0.00001 0.00020 0.00075 0.00095 -0.00356 D62 -3.13549 -0.00002 -0.00017 -0.00121 -0.00137 -3.13686 D63 3.13436 -0.00001 -0.00033 0.00115 0.00083 3.13519 D64 0.00339 -0.00002 -0.00070 -0.00080 -0.00150 0.00189 D65 0.00595 0.00001 0.00019 -0.00115 -0.00096 0.00499 D66 -3.12427 -0.00001 0.00013 -0.00317 -0.00304 -3.12731 D67 3.13692 0.00002 0.00056 0.00081 0.00137 3.13829 D68 0.00671 0.00000 0.00050 -0.00121 -0.00071 0.00599 D69 0.00514 0.00001 0.00029 -0.00075 -0.00047 0.00467 D70 -3.11177 0.00001 0.00039 -0.00501 -0.00462 -3.11638 D71 3.13539 0.00003 0.00034 0.00127 0.00161 3.13700 D72 0.01848 0.00003 0.00045 -0.00299 -0.00254 0.01594 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.268499 0.001800 NO RMS Displacement 0.064809 0.001200 NO Predicted change in Energy=-8.838397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039729 -0.453040 -0.076024 2 6 0 0.080677 -0.894668 1.341761 3 6 0 1.408625 -0.774266 1.981953 4 6 0 1.740618 -0.582471 3.285295 5 6 0 0.957078 -0.444496 4.516845 6 6 0 1.558041 0.298906 5.553839 7 6 0 0.906968 0.496037 6.768242 8 6 0 -0.352019 -0.070067 6.983394 9 6 0 -0.944426 -0.832396 5.974431 10 6 0 -0.302866 -1.026335 4.750933 11 1 0 -0.765596 -1.620310 3.973788 12 1 0 -1.916425 -1.290464 6.141696 13 1 0 -0.860603 0.071677 7.934054 14 1 0 1.383348 1.084824 7.548490 15 1 0 2.542570 0.735874 5.393887 16 1 0 2.810184 -0.437297 3.451583 17 1 0 2.240931 -0.754053 1.279105 18 8 0 -0.936091 -1.322459 1.907038 19 6 0 -1.122893 -0.475312 -0.761837 20 6 0 -1.330885 -0.064097 -2.148901 21 6 0 -2.523169 -0.440582 -2.791663 22 6 0 -2.761504 -0.090337 -4.119771 23 6 0 -1.814121 0.651862 -4.827845 24 6 0 -0.629743 1.043992 -4.195899 25 6 0 -0.389526 0.693397 -2.869698 26 1 0 0.525454 1.025864 -2.385073 27 1 0 0.105513 1.633433 -4.738445 28 1 0 -1.999028 0.930320 -5.862378 29 1 0 -3.687669 -0.394308 -4.601356 30 1 0 -3.262561 -1.018913 -2.240454 31 1 0 -1.992168 -0.857261 -0.224046 32 1 0 0.965943 -0.115115 -0.535313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485539 0.000000 3 C 2.492455 1.479117 0.000000 4 C 3.769382 2.574917 1.358567 0.000000 5 C 4.683594 3.324439 2.595827 1.466181 0.000000 6 C 5.879290 4.620479 3.732612 2.440585 1.410376 7 C 6.963967 5.662466 4.977338 3.740197 2.440472 8 C 7.080644 5.717974 5.348848 4.279910 2.817410 9 C 6.141700 4.745139 4.634663 3.808329 2.427085 10 C 4.872941 3.433205 3.264963 2.553612 1.407407 11 H 4.290926 2.858374 3.067643 2.798614 2.155239 12 H 6.571747 5.213870 5.350315 4.694064 3.407759 13 H 8.077579 6.728905 6.425926 5.367050 3.904833 14 H 7.893260 6.643705 5.868832 4.591551 3.422191 15 H 6.131693 5.013911 3.899698 2.612914 2.162466 16 H 4.485497 3.480049 2.058574 1.092107 2.137483 17 H 2.602359 2.165732 1.089559 2.074742 3.496722 18 O 2.375005 1.239500 2.409112 3.100314 3.341557 19 C 1.350010 2.459587 3.745176 4.958877 5.673775 20 C 2.515289 3.855785 5.007316 6.263652 7.057737 21 C 3.734072 4.906261 6.193364 7.424919 8.094839 22 C 4.932581 6.209128 7.422181 8.680225 9.409805 23 C 5.218943 6.636720 7.667678 8.943310 9.808403 24 C 4.434261 5.910057 6.754766 8.014503 8.980284 25 C 3.050113 4.525420 5.378280 6.636964 7.594021 26 H 2.784743 4.216107 4.805349 6.018009 7.069988 27 H 5.108411 6.584893 7.256643 8.483172 9.523830 28 H 6.289046 7.717212 8.720736 9.997670 10.879198 29 H 5.863069 7.054887 8.334059 9.576063 10.233171 30 H 3.988745 4.901524 6.301472 7.467006 7.987265 31 H 2.076996 2.598045 4.054468 5.130758 5.598614 32 H 1.087664 2.216937 2.639522 3.926270 5.062892 6 7 8 9 10 6 C 0.000000 7 C 1.391952 0.000000 8 C 2.414146 1.397073 0.000000 9 C 2.778324 2.412993 1.396460 0.000000 10 C 2.421549 2.801938 2.429146 1.395048 0.000000 11 H 3.402828 3.883989 3.410576 2.157628 1.082071 12 H 3.865693 3.399367 2.155271 1.087467 2.146523 13 H 3.401014 2.159515 1.087430 2.159745 3.413058 14 H 2.151003 1.087379 2.159769 3.401754 3.889298 15 H 1.088955 2.149784 3.399224 3.867253 3.408119 16 H 2.555257 3.936187 4.754795 4.540700 3.424376 17 H 4.455156 5.785570 6.303186 5.674392 4.312613 18 O 4.706239 5.507732 5.261086 4.096818 2.928550 19 C 6.904679 7.859132 7.794041 6.748086 5.600598 20 C 8.234675 9.210710 9.184609 8.168730 7.042048 21 C 9.319363 10.199749 10.020126 8.915736 7.884390 22 C 10.601354 11.504363 11.361616 10.283255 9.252588 23 C 10.921328 11.912088 11.923267 10.938398 9.841403 24 C 10.019927 11.084860 11.238099 10.346761 9.189064 25 C 8.654745 9.726753 9.882697 8.991917 7.812746 26 H 8.038720 9.176570 9.473078 8.688785 7.471292 27 H 10.479595 11.590507 11.853808 11.043024 9.863540 28 H 11.974198 12.967882 12.989506 12.013717 10.924643 29 H 11.451027 12.295169 12.059774 10.934559 9.966025 30 H 9.258826 10.041746 9.718587 8.537732 7.592057 31 H 6.879293 7.689506 7.433503 6.286453 5.256686 32 H 6.131865 7.329318 7.633480 6.822080 5.512222 11 12 13 14 15 11 H 0.000000 12 H 2.476495 0.000000 13 H 4.307616 2.486511 0.000000 14 H 4.971338 4.302274 2.492076 0.000000 15 H 4.302586 4.954584 4.298279 2.471412 0.000000 16 H 3.802422 5.505036 5.816036 4.597538 2.284839 17 H 4.129276 6.419980 7.388484 6.589545 4.386605 18 O 2.095052 4.346770 6.186618 6.557499 5.338159 19 C 4.885164 6.996637 8.717025 8.819116 7.266053 20 C 6.342608 8.401240 10.094830 10.135407 8.516881 21 C 7.088875 8.994184 10.865889 11.158248 9.697885 22 C 8.475268 10.365914 12.203867 12.438212 10.923622 23 C 9.150460 11.140643 12.810616 12.790032 11.111778 24 C 8.594228 10.675725 12.171050 11.915740 10.105568 25 C 7.233807 9.352665 10.831874 10.575203 8.768456 26 H 7.007436 9.167002 10.455430 9.970713 8.041459 27 H 9.340700 11.446173 12.804870 12.365379 10.459876 28 H 10.236075 12.208050 13.869925 13.831692 12.139498 29 H 9.141920 10.924906 12.858692 13.248464 11.832078 30 H 6.724085 8.493895 10.510918 11.037826 9.749973 31 H 4.439430 6.380915 8.288424 8.693568 7.393450 32 H 5.059233 7.366949 8.666103 8.183028 6.193977 16 17 18 19 20 16 H 0.000000 17 H 2.268049 0.000000 18 O 4.147735 3.287987 0.000000 19 C 5.763979 3.944421 2.806323 0.000000 20 C 6.975181 4.998513 4.264971 1.461610 0.000000 21 C 8.211137 6.274238 5.037292 2.466206 1.405854 22 C 9.406885 7.390043 6.416594 3.756191 2.435506 23 C 9.545648 7.464240 7.073014 4.275598 2.814756 24 C 8.515356 6.438121 6.552845 3.787382 2.430980 25 C 7.174622 5.121228 5.213407 2.519282 1.406947 26 H 6.436411 4.420086 5.106168 2.757802 2.165592 27 H 8.870159 6.816964 7.347426 4.665747 3.413295 28 H 10.571128 8.474381 8.158962 5.362735 3.901947 29 H 10.347645 8.358082 7.126839 4.618067 3.417310 30 H 8.343607 6.538032 4.765111 2.657063 2.156717 31 H 6.062112 4.493244 2.423474 1.091212 2.184370 32 H 4.404585 2.307802 3.322724 2.131735 2.807434 21 22 23 24 25 21 C 0.000000 22 C 1.394040 0.000000 23 C 2.417068 1.396339 0.000000 24 C 2.785839 2.415969 1.398526 0.000000 25 C 2.417525 2.793422 2.421887 1.392635 0.000000 26 H 3.407328 3.880616 3.403032 2.147999 1.087467 27 H 3.873172 3.402048 2.157885 1.087381 2.149639 28 H 3.403437 2.158654 1.087192 2.159864 3.406283 29 H 2.152485 1.087246 2.157765 3.403530 3.880656 30 H 1.088577 2.155260 3.403536 3.874413 3.403275 31 H 2.654852 4.044345 4.848104 4.609402 3.460126 32 H 4.167847 5.171346 5.171348 4.158080 2.817860 26 27 28 29 30 26 H 0.000000 27 H 2.466546 0.000000 28 H 4.298115 2.487305 0.000000 29 H 4.967817 4.303342 2.489241 0.000000 30 H 4.307097 4.961735 4.302831 2.478852 0.000000 31 H 3.815052 5.566293 5.914920 4.716979 2.388709 32 H 2.217538 4.632934 6.185596 6.186013 4.648075 31 32 31 H 0.000000 32 H 3.065631 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127986 0.555674 0.453836 2 6 0 -0.287690 0.197551 0.726664 3 6 0 -1.192480 1.356911 0.884867 4 6 0 -2.523781 1.471316 0.639401 5 6 0 -3.546504 0.535119 0.162682 6 6 0 -4.645235 1.107769 -0.511129 7 6 0 -5.676591 0.315995 -1.008050 8 6 0 -5.645618 -1.067779 -0.818254 9 6 0 -4.577130 -1.643065 -0.127255 10 6 0 -3.534669 -0.857596 0.365160 11 1 0 -2.710668 -1.308653 0.902234 12 1 0 -4.555536 -2.717487 0.039285 13 1 0 -6.453933 -1.690077 -1.194917 14 1 0 -6.506867 0.777849 -1.536943 15 1 0 -4.677867 2.186684 -0.655003 16 1 0 -2.909323 2.485924 0.760341 17 1 0 -0.686636 2.281118 1.162539 18 8 0 -0.642587 -0.987319 0.807240 19 6 0 2.046984 -0.411989 0.249878 20 6 0 3.467183 -0.225421 -0.040865 21 6 0 4.330579 -1.328076 0.082110 22 6 0 5.696439 -1.198430 -0.164803 23 6 0 6.223351 0.036393 -0.548650 24 6 0 5.373095 1.138061 -0.687456 25 6 0 4.008666 1.010454 -0.439499 26 1 0 3.356970 1.870463 -0.574635 27 1 0 5.775981 2.098793 -0.999021 28 1 0 7.287448 0.139654 -0.746190 29 1 0 6.349210 -2.061599 -0.060248 30 1 0 3.920776 -2.291273 0.380962 31 1 0 1.689520 -1.440018 0.328110 32 1 0 1.394112 1.609848 0.423735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4722162 0.1297726 0.1240077 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.9442610475 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014257 0.000099 0.000377 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744889718 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10247871D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1432001936 words. Actual scratch disk usage= 1417718160 words. GetIJB would need an additional 58466938 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175327943D+00 E2= -0.3121655119D+00 alpha-beta T2 = 0.6122276951D+00 E2= -0.1696262131D+01 beta-beta T2 = 0.1175327943D+00 E2= -0.3121655119D+00 ANorm= 0.1359151678D+01 E2 = -0.2320593155D+01 EUMP2 = -0.72906548287267D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.48D-03 Max=7.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.23D-04 Max=9.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.06D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.36D-05 Max=2.01D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.27D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.69D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-06 Max=6.02D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.09D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.30D-07 Max=6.75D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-08 Max=1.01D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.58D-08 Max=4.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-09 Max=1.90D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.04D-09 Max=3.91D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.88D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.23D-10 Max=8.42D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.88D-11 Max=2.84D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.93D-11 Max=9.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089270 0.000053379 0.000132790 2 6 0.000076994 -0.000208159 -0.000076873 3 6 0.000067919 -0.000044437 0.000226424 4 6 -0.000061197 0.000338732 -0.000332317 5 6 -0.000068926 -0.000070415 0.000414395 6 6 -0.000030837 -0.000173707 -0.000019396 7 6 -0.000186319 0.000270075 -0.000168327 8 6 0.000164851 -0.000342876 0.000045733 9 6 0.000120205 0.000127283 -0.000177669 10 6 0.000142512 0.000029683 0.000217452 11 1 0.000007648 -0.000011797 0.000097527 12 1 -0.000075081 -0.000047772 0.000030045 13 1 -0.000095956 0.000134036 0.000012709 14 1 0.000094161 -0.000079649 0.000118216 15 1 0.000009591 0.000106153 -0.000045426 16 1 0.000080648 -0.000137327 -0.000010955 17 1 0.000049332 -0.000148179 0.000043465 18 8 -0.000160306 0.000149683 -0.000387872 19 6 -0.000009100 0.000074024 -0.000160836 20 6 0.000058108 -0.000147201 0.000093180 21 6 0.000006296 0.000053964 -0.000120116 22 6 0.000104528 0.000032733 0.000062153 23 6 -0.000005095 -0.000055366 0.000121728 24 6 -0.000026227 -0.000106290 0.000158000 25 6 -0.000066502 0.000040654 -0.000203449 26 1 -0.000023553 0.000134538 0.000026099 27 1 0.000056912 0.000043977 -0.000044248 28 1 -0.000015647 0.000025031 -0.000065597 29 1 -0.000073925 -0.000018252 -0.000045731 30 1 -0.000037213 -0.000030610 0.000031268 31 1 0.000001269 -0.000016867 0.000010914 32 1 -0.000015820 0.000024960 0.000016714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414395 RMS 0.000128320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088189 RMS 0.000178629 Search for a local minimum. Step number 42 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 27 35 36 37 38 39 40 41 42 DE= -2.27D-05 DEPred=-8.84D-05 R= 2.57D-01 Trust test= 2.57D-01 RLast= 2.03D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00060 0.00197 0.00305 0.00755 Eigenvalues --- 0.01190 0.02147 0.02273 0.02663 0.02719 Eigenvalues --- 0.02741 0.02754 0.02773 0.02779 0.02791 Eigenvalues --- 0.02802 0.02806 0.02834 0.02841 0.02852 Eigenvalues --- 0.02859 0.02865 0.02872 0.02877 0.02881 Eigenvalues --- 0.02941 0.02976 0.03451 0.04310 0.13788 Eigenvalues --- 0.15514 0.15638 0.15875 0.15960 0.15985 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16005 Eigenvalues --- 0.16012 0.16056 0.16160 0.17596 0.20150 Eigenvalues --- 0.21708 0.21908 0.21994 0.22049 0.22124 Eigenvalues --- 0.22569 0.23074 0.23598 0.24384 0.24777 Eigenvalues --- 0.26212 0.32953 0.33110 0.33158 0.33179 Eigenvalues --- 0.33212 0.33224 0.33231 0.33249 0.33260 Eigenvalues --- 0.33310 0.33458 0.33603 0.34365 0.34758 Eigenvalues --- 0.40954 0.44870 0.49271 0.50217 0.50291 Eigenvalues --- 0.50546 0.52579 0.53443 0.54463 0.55352 Eigenvalues --- 0.55473 0.55862 0.56281 0.56534 0.56870 Eigenvalues --- 0.56984 0.57314 0.59615 0.99877 1.07590 Eigenvalue 1 is 9.93D-07 Eigenvector: D45 D46 D47 D17 D48 1 0.35035 0.34526 0.33249 -0.33130 0.32741 D19 D18 D20 D11 D1 1 -0.29930 -0.28967 -0.25768 0.14888 0.14492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.63002723D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16524 0.03139 0.46911 0.31779 0.01646 Iteration 1 RMS(Cart)= 0.09396395 RMS(Int)= 0.00231022 Iteration 2 RMS(Cart)= 0.00475448 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80726 0.00002 0.00193 -0.00193 0.00001 2.80727 R2 2.55115 0.00009 0.00023 -0.00033 -0.00010 2.55105 R3 2.05539 -0.00001 -0.00048 0.00101 0.00053 2.05591 R4 2.79513 0.00039 0.00361 -0.00049 0.00311 2.79824 R5 2.34232 -0.00010 -0.00166 0.00095 -0.00071 2.34161 R6 2.56732 0.00022 -0.00167 -0.00010 -0.00178 2.56554 R7 2.05897 0.00001 0.00042 0.00018 0.00061 2.05957 R8 2.77068 0.00039 0.00291 -0.00054 0.00238 2.77306 R9 2.06378 0.00006 0.00050 -0.00031 0.00019 2.06398 R10 2.66522 -0.00005 -0.00193 0.00038 -0.00155 2.66367 R11 2.65961 -0.00012 -0.00083 -0.00004 -0.00087 2.65874 R12 2.63041 0.00001 -0.00031 0.00054 0.00023 2.63064 R13 2.05783 0.00006 0.00050 -0.00022 0.00028 2.05811 R14 2.64009 -0.00004 -0.00065 0.00049 -0.00016 2.63993 R15 2.05485 0.00008 0.00071 -0.00017 0.00054 2.05539 R16 2.63893 -0.00006 -0.00075 0.00049 -0.00026 2.63867 R17 2.05494 0.00007 0.00064 -0.00022 0.00042 2.05536 R18 2.63626 -0.00013 -0.00016 0.00021 0.00005 2.63631 R19 2.05502 0.00009 0.00069 -0.00024 0.00046 2.05547 R20 2.04482 -0.00007 -0.00040 0.00051 0.00011 2.04493 R21 2.76204 -0.00002 0.00216 -0.00117 0.00099 2.76303 R22 2.06209 0.00001 -0.00006 0.00016 0.00010 2.06219 R23 2.65668 0.00005 -0.00068 0.00059 -0.00009 2.65658 R24 2.65875 0.00006 -0.00066 0.00013 -0.00053 2.65821 R25 2.63435 -0.00006 -0.00065 0.00022 -0.00043 2.63392 R26 2.05711 0.00006 0.00045 -0.00011 0.00035 2.05746 R27 2.63870 -0.00007 -0.00035 0.00055 0.00020 2.63890 R28 2.05460 0.00009 0.00074 -0.00022 0.00052 2.05512 R29 2.64283 -0.00002 -0.00100 0.00042 -0.00058 2.64225 R30 2.05450 0.00007 0.00063 -0.00020 0.00043 2.05492 R31 2.63170 -0.00014 -0.00021 0.00033 0.00012 2.63182 R32 2.05485 0.00008 0.00075 -0.00028 0.00047 2.05532 R33 2.05501 0.00003 0.00000 0.00052 0.00052 2.05554 A1 2.09864 0.00000 0.00096 0.00059 0.00155 2.10019 A2 2.06224 0.00000 0.00078 0.00110 0.00189 2.06413 A3 2.12230 0.00000 -0.00177 -0.00169 -0.00346 2.11884 A4 1.99723 -0.00013 -0.00188 0.00128 -0.00059 1.99664 A5 2.11209 -0.00044 0.00041 -0.00007 0.00035 2.11243 A6 2.17387 0.00057 0.00146 -0.00121 0.00024 2.17411 A7 2.27328 0.00109 -0.00248 -0.00063 -0.00310 2.27018 A8 1.99120 -0.00049 -0.00089 0.00067 -0.00021 1.99099 A9 2.01480 -0.00059 0.00278 0.00005 0.00284 2.01765 A10 2.33024 0.00101 -0.00457 -0.00240 -0.00696 2.32328 A11 1.98686 -0.00055 0.00255 0.00072 0.00328 1.99015 A12 1.96381 -0.00045 0.00253 0.00146 0.00400 1.96781 A13 2.02583 -0.00022 0.00237 0.00045 0.00283 2.02865 A14 2.18857 0.00029 -0.00376 -0.00055 -0.00430 2.18427 A15 2.06812 -0.00007 0.00128 0.00020 0.00149 2.06960 A16 2.11393 0.00005 -0.00099 -0.00003 -0.00102 2.11291 A17 2.08145 -0.00003 0.00042 -0.00015 0.00028 2.08173 A18 2.08772 -0.00002 0.00048 0.00019 0.00068 2.08840 A19 2.09264 -0.00003 0.00018 -0.00012 0.00006 2.09270 A20 2.09184 0.00003 0.00025 -0.00008 0.00018 2.09202 A21 2.09868 0.00001 -0.00051 0.00021 -0.00030 2.09838 A22 2.08544 -0.00004 0.00059 -0.00013 0.00047 2.08591 A23 2.09819 0.00001 -0.00023 -0.00008 -0.00030 2.09789 A24 2.09948 0.00002 -0.00030 0.00018 -0.00011 2.09936 A25 2.11118 0.00003 -0.00083 0.00019 -0.00064 2.11054 A26 2.09208 -0.00003 -0.00042 0.00035 -0.00006 2.09202 A27 2.07990 0.00000 0.00123 -0.00053 0.00071 2.08060 A28 2.09451 0.00007 -0.00026 -0.00011 -0.00036 2.09415 A29 2.08324 0.00002 0.00127 -0.00050 0.00079 2.08402 A30 2.10544 -0.00009 -0.00105 0.00062 -0.00043 2.10501 A31 2.21430 0.00018 -0.00470 -0.00292 -0.00762 2.20668 A32 2.02801 -0.00010 0.00263 0.00101 0.00364 2.03165 A33 2.04072 -0.00008 0.00209 0.00182 0.00392 2.04464 A34 2.07057 -0.00007 0.00157 0.00134 0.00291 2.07348 A35 2.14414 0.00013 -0.00229 -0.00183 -0.00412 2.14003 A36 2.06847 -0.00006 0.00072 0.00049 0.00121 2.06968 A37 2.10981 0.00002 -0.00069 -0.00035 -0.00103 2.10878 A38 2.07923 -0.00001 0.00048 0.00011 0.00060 2.07983 A39 2.09412 -0.00001 0.00020 0.00023 0.00043 2.09455 A40 2.09515 -0.00001 0.00014 -0.00001 0.00013 2.09528 A41 2.09138 0.00001 0.00052 -0.00025 0.00026 2.09165 A42 2.09665 0.00000 -0.00066 0.00026 -0.00039 2.09626 A43 2.08804 0.00002 0.00040 0.00011 0.00052 2.08855 A44 2.09818 -0.00001 -0.00031 -0.00016 -0.00047 2.09771 A45 2.09694 -0.00001 -0.00010 0.00004 -0.00006 2.09687 A46 2.10111 0.00002 -0.00037 0.00001 -0.00036 2.10074 A47 2.09343 -0.00001 -0.00031 0.00041 0.00011 2.09354 A48 2.08861 -0.00001 0.00067 -0.00044 0.00023 2.08884 A49 2.10366 0.00001 -0.00022 -0.00029 -0.00051 2.10315 A50 2.09352 0.00003 -0.00085 -0.00090 -0.00175 2.09178 A51 2.08582 -0.00004 0.00104 0.00113 0.00216 2.08798 D1 -3.10720 -0.00015 -0.05621 0.00086 -0.05536 3.12063 D2 0.03387 -0.00018 -0.05361 0.00137 -0.05225 -0.01838 D3 0.03348 -0.00009 -0.04941 0.00183 -0.04758 -0.01410 D4 -3.10864 -0.00013 -0.04681 0.00233 -0.04448 3.13007 D5 3.13054 0.00002 0.00305 -0.00106 0.00198 3.13252 D6 -0.03037 -0.00006 0.00431 -0.00637 -0.00206 -0.03243 D7 -0.01011 -0.00004 -0.00398 -0.00206 -0.00604 -0.01615 D8 3.11217 -0.00011 -0.00272 -0.00737 -0.01008 3.10208 D9 2.65155 -0.00014 -0.02273 -0.01119 -0.03392 2.61763 D10 -0.38945 -0.00011 -0.01589 -0.01250 -0.02838 -0.41784 D11 -0.48949 -0.00010 -0.02544 -0.01171 -0.03715 -0.52664 D12 2.75269 -0.00007 -0.01860 -0.01302 -0.03162 2.72107 D13 0.01730 0.00014 0.00985 -0.00328 0.00657 0.02387 D14 -3.04472 0.00005 -0.00012 0.00057 0.00045 -3.04427 D15 3.05720 0.00012 0.00274 -0.00193 0.00081 3.05802 D16 -0.00481 0.00003 -0.00723 0.00192 -0.00531 -0.01012 D17 -2.67337 0.00010 0.02737 0.01183 0.03920 -2.63418 D18 0.50854 0.00013 0.02988 0.00891 0.03879 0.54733 D19 0.38943 0.00018 0.03725 0.00800 0.04524 0.43467 D20 -2.71185 0.00021 0.03976 0.00507 0.04484 -2.66701 D21 3.14117 -0.00001 0.00126 -0.00220 -0.00097 3.14021 D22 0.01382 0.00005 0.00671 -0.00323 0.00346 0.01728 D23 -0.03782 -0.00002 -0.00123 0.00049 -0.00073 -0.03855 D24 3.11801 0.00003 0.00422 -0.00053 0.00369 3.12171 D25 3.12945 -0.00002 -0.00079 0.00189 0.00108 3.13053 D26 -0.01463 0.00000 -0.00712 0.00725 0.00012 -0.01450 D27 0.02906 0.00001 0.00175 -0.00110 0.00065 0.02971 D28 -3.11501 0.00003 -0.00458 0.00426 -0.00031 -3.11532 D29 0.02248 0.00005 0.00283 -0.00082 0.00200 0.02448 D30 -3.12616 -0.00003 -0.00527 0.00056 -0.00470 -3.13086 D31 -3.13340 -0.00001 -0.00264 0.00020 -0.00244 -3.13585 D32 0.00114 -0.00009 -0.01073 0.00159 -0.00915 -0.00801 D33 0.00199 -0.00006 -0.00492 0.00174 -0.00318 -0.00120 D34 3.13007 0.00003 0.00456 -0.00095 0.00360 3.13367 D35 -3.13253 0.00002 0.00320 0.00035 0.00355 -3.12899 D36 -0.00445 0.00012 0.01267 -0.00234 0.01033 0.00588 D37 -0.01044 0.00005 0.00550 -0.00238 0.00312 -0.00731 D38 3.12281 0.00002 0.00365 -0.00034 0.00331 3.12612 D39 -3.13851 -0.00004 -0.00398 0.00031 -0.00367 3.14101 D40 -0.00527 -0.00007 -0.00583 0.00235 -0.00348 -0.00874 D41 -0.00546 -0.00002 -0.00391 0.00208 -0.00184 -0.00730 D42 3.13865 -0.00004 0.00249 -0.00335 -0.00087 3.13778 D43 -3.13876 0.00000 -0.00206 0.00004 -0.00202 -3.14078 D44 0.00535 -0.00002 0.00433 -0.00538 -0.00105 0.00429 D45 2.88696 -0.00013 -0.05348 -0.03381 -0.08729 2.79967 D46 -0.25521 -0.00016 -0.05312 -0.03427 -0.08739 -0.34260 D47 -0.23519 -0.00006 -0.05476 -0.02845 -0.08322 -0.31841 D48 2.90583 -0.00009 -0.05441 -0.02891 -0.08332 2.82251 D49 -3.12524 0.00001 0.00176 0.00201 0.00377 -3.12146 D50 0.00924 -0.00001 0.00154 0.00087 0.00241 0.01165 D51 0.01690 0.00003 0.00142 0.00245 0.00387 0.02078 D52 -3.13181 0.00002 0.00120 0.00131 0.00251 -3.12930 D53 3.12674 -0.00001 -0.00137 -0.00190 -0.00328 3.12346 D54 -0.03548 -0.00005 -0.00306 -0.00503 -0.00809 -0.04357 D55 -0.01543 -0.00003 -0.00102 -0.00236 -0.00338 -0.01881 D56 3.10554 -0.00008 -0.00271 -0.00549 -0.00819 3.09735 D57 -0.00755 -0.00001 -0.00081 -0.00103 -0.00184 -0.00939 D58 3.13687 -0.00001 -0.00068 -0.00060 -0.00127 3.13560 D59 3.14122 0.00001 -0.00059 0.00013 -0.00047 3.14075 D60 0.00246 0.00001 -0.00046 0.00056 0.00010 0.00256 D61 -0.00356 -0.00001 -0.00021 -0.00052 -0.00073 -0.00430 D62 -3.13686 0.00001 0.00080 0.00067 0.00147 -3.13539 D63 3.13519 -0.00001 -0.00034 -0.00096 -0.00130 3.13389 D64 0.00189 0.00001 0.00067 0.00024 0.00091 0.00280 D65 0.00499 0.00001 0.00061 0.00061 0.00122 0.00621 D66 -3.12731 0.00003 0.00166 0.00217 0.00384 -3.12347 D67 3.13829 -0.00001 -0.00040 -0.00059 -0.00099 3.13730 D68 0.00599 0.00001 0.00065 0.00098 0.00163 0.00762 D69 0.00467 0.00002 0.00001 0.00086 0.00087 0.00554 D70 -3.11638 0.00006 0.00172 0.00400 0.00571 -3.11067 D71 3.13700 0.00000 -0.00105 -0.00070 -0.00175 3.13525 D72 0.01594 0.00004 0.00066 0.00244 0.00310 0.01904 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.367731 0.001800 NO RMS Displacement 0.096015 0.001200 NO Predicted change in Energy=-7.126549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003284 -0.466355 -0.057759 2 6 0 0.042133 -0.926745 1.354109 3 6 0 1.383621 -0.871953 1.978669 4 6 0 1.736891 -0.675697 3.274755 5 6 0 0.963608 -0.477495 4.506065 6 6 0 1.580826 0.292914 5.512221 7 6 0 0.936801 0.545223 6.720295 8 6 0 -0.329658 0.006588 6.960161 9 6 0 -0.938899 -0.780951 5.981220 10 6 0 -0.304317 -1.030043 4.764052 11 1 0 -0.779671 -1.644035 4.010358 12 1 0 -1.918630 -1.215086 6.167670 13 1 0 -0.834097 0.194533 7.905255 14 1 0 1.427106 1.150602 7.479327 15 1 0 2.570385 0.710407 5.331596 16 1 0 2.813932 -0.588488 3.433813 17 1 0 2.207569 -0.907610 1.266156 18 8 0 -0.984290 -1.319675 1.926376 19 6 0 -1.155114 -0.488954 -0.750574 20 6 0 -1.347444 -0.059683 -2.134976 21 6 0 -2.476183 -0.518973 -2.835894 22 6 0 -2.688468 -0.155518 -4.164632 23 6 0 -1.780552 0.683861 -4.813624 24 6 0 -0.662585 1.160467 -4.122241 25 6 0 -0.447640 0.796549 -2.795224 26 1 0 0.410273 1.197251 -2.259863 27 1 0 0.038525 1.828028 -4.617966 28 1 0 -1.946986 0.973511 -5.848459 29 1 0 -3.564225 -0.524592 -4.693343 30 1 0 -3.184907 -1.172812 -2.330318 31 1 0 -2.026006 -0.886870 -0.227057 32 1 0 0.929109 -0.120459 -0.512538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485543 0.000000 3 C 2.493367 1.480765 0.000000 4 C 3.762295 2.573734 1.357628 0.000000 5 C 4.663779 3.314478 2.592246 1.467438 0.000000 6 C 5.838648 4.598374 3.725828 2.443116 1.409553 7 C 6.916413 5.635874 4.969009 3.741997 2.439157 8 C 7.041713 5.695363 5.340638 4.279995 2.815930 9 C 6.120126 4.732212 4.628476 3.807345 2.426458 10 C 4.864383 3.429054 3.260749 2.551489 1.406947 11 H 4.306916 2.871502 3.066545 2.794973 2.155356 12 H 6.558226 5.205584 5.345122 4.692839 3.407678 13 H 8.034150 6.703921 6.417171 5.367384 3.903570 14 H 7.838972 6.614516 5.860875 4.594536 3.421377 15 H 6.084400 4.989260 3.892864 2.616599 2.162023 16 H 4.483941 3.481731 2.059996 1.092210 2.141435 17 H 2.608894 2.167306 1.089880 2.076004 3.497063 18 O 2.374921 1.239125 2.410434 3.104458 3.340414 19 C 1.349959 2.460640 3.747083 4.960023 5.667571 20 C 2.510912 3.854405 5.004056 6.257618 7.044072 21 C 3.724051 4.905539 6.180833 7.423919 8.107912 22 C 4.920219 6.205439 7.405088 8.671727 9.413942 23 C 5.208006 6.630020 7.652960 8.924274 9.784466 24 C 4.428312 5.902837 6.748244 7.990277 8.931690 25 C 3.048274 4.519578 5.378427 6.616972 7.544775 26 H 2.789711 4.208049 4.816032 5.991647 6.992048 27 H 5.104990 6.576812 7.253604 8.452699 9.456170 28 H 6.277657 7.710029 8.704172 9.976164 10.853254 29 H 5.849714 7.052604 8.313699 9.571585 10.253419 30 H 3.978464 4.904013 6.287236 7.475832 8.026816 31 H 2.079306 2.603628 4.060912 5.144577 5.613183 32 H 1.087943 2.218376 2.641484 3.912081 5.031405 6 7 8 9 10 6 C 0.000000 7 C 1.392075 0.000000 8 C 2.414221 1.396990 0.000000 9 C 2.778877 2.413135 1.396323 0.000000 10 C 2.421516 2.801558 2.428609 1.395076 0.000000 11 H 3.402839 3.883670 3.410045 2.157444 1.082129 12 H 3.866507 3.399643 2.155310 1.087709 2.147182 13 H 3.401198 2.159443 1.087651 2.159737 3.412830 14 H 2.151457 1.087663 2.159750 3.401941 3.889185 15 H 1.089106 2.150434 3.399681 3.867975 3.408105 16 H 2.572391 3.950935 4.761450 4.539830 3.418769 17 H 4.456808 5.785604 6.300395 5.669932 4.308113 18 O 4.694523 5.490910 5.246571 4.090726 2.932346 19 C 6.878901 7.826846 7.770609 6.741591 5.606044 20 C 8.196262 9.165125 9.152147 8.158417 7.044594 21 C 9.317162 10.203025 10.042234 8.953958 7.920692 22 C 10.586286 11.494140 11.373270 10.314575 9.282799 23 C 10.866222 11.850508 11.882163 10.926239 9.841169 24 C 9.930176 10.977120 11.147282 10.292005 9.159306 25 C 8.566328 9.618989 9.788028 8.930611 7.778151 26 H 7.911593 9.019181 9.325986 8.581899 7.403165 27 H 10.361272 11.445901 11.726304 10.959236 9.813682 28 H 11.915272 12.902451 12.946483 12.001486 10.924192 29 H 11.458334 12.315636 12.105731 10.995651 10.016227 30 H 9.293331 10.092261 9.790630 8.618571 7.658216 31 H 6.880439 7.687316 7.438545 6.303627 5.281655 32 H 6.073988 7.263406 7.579040 6.789299 5.494641 11 12 13 14 15 11 H 0.000000 12 H 2.476938 0.000000 13 H 4.307380 2.486451 0.000000 14 H 4.971279 4.302427 2.491691 0.000000 15 H 4.302550 4.955582 4.298877 2.472571 0.000000 16 H 3.789534 5.501249 5.823661 4.616698 2.312579 17 H 4.122690 6.414430 7.385397 6.591575 4.390605 18 O 2.118976 4.344250 6.169471 6.538529 5.324703 19 C 4.913414 6.998023 8.688704 8.779936 7.232606 20 C 6.371630 8.402092 10.056559 10.079571 8.467120 21 C 7.142484 9.047630 10.889344 11.154682 9.679210 22 C 8.525822 10.414980 12.216521 12.418763 10.889614 23 C 9.180606 11.145129 12.763428 12.713126 11.038879 24 C 8.603377 10.634998 12.067439 11.788269 10.001484 25 C 7.237585 9.302901 10.724366 10.450188 8.669550 26 H 6.986025 9.070087 10.289972 9.792239 7.907803 27 H 9.336628 11.376332 12.659416 12.195555 10.327302 28 H 10.266958 12.213849 13.820635 13.749390 12.061073 29 H 9.206590 11.006651 12.911058 13.262487 11.817701 30 H 6.797896 8.591918 10.590699 11.085940 9.766003 31 H 4.481331 6.404045 8.290028 8.686980 7.387606 32 H 5.069299 7.343909 8.606239 8.107620 6.126828 16 17 18 19 20 16 H 0.000000 17 H 2.273379 0.000000 18 O 4.151324 3.285370 0.000000 19 C 5.768217 3.943363 2.808085 0.000000 20 C 6.971951 4.992474 4.267791 1.462134 0.000000 21 C 8.203619 6.238219 5.054313 2.468741 1.405804 22 C 9.391497 7.350529 6.431163 3.757412 2.434549 23 C 9.526194 7.443226 7.076425 4.274932 2.813467 24 C 8.499351 6.445894 6.545255 3.785672 2.430436 25 C 7.166386 5.142869 5.201914 2.516671 1.406666 26 H 6.433070 4.482580 5.079795 2.751668 2.164497 27 H 8.852885 6.841882 7.333662 4.663679 3.413151 28 H 10.548305 8.450839 8.162937 5.362303 3.900884 29 H 10.331294 8.305175 7.149049 4.620662 3.416943 30 H 8.339827 6.487200 4.794135 2.661450 2.157194 31 H 6.075854 4.489240 2.431001 1.091266 2.187428 32 H 4.398328 2.327621 3.323781 2.129891 2.796193 21 22 23 24 25 21 C 0.000000 22 C 1.393811 0.000000 23 C 2.417050 1.396445 0.000000 24 C 2.786457 2.416157 1.398218 0.000000 25 C 2.418106 2.793388 2.421424 1.392699 0.000000 26 H 3.407178 3.880763 3.403672 2.149611 1.087744 27 H 3.874009 3.402419 2.157879 1.087629 2.150044 28 H 3.403396 2.158651 1.087419 2.159738 3.406111 29 H 2.152669 1.087521 2.157849 3.403688 3.880898 30 H 1.088762 2.155469 3.403859 3.875215 3.403991 31 H 2.672833 4.059338 4.854281 4.606839 3.452626 32 H 4.141595 5.140611 5.146702 4.147797 2.819043 26 27 28 29 30 26 H 0.000000 27 H 2.469154 0.000000 28 H 4.299389 2.487281 0.000000 29 H 4.968219 4.303523 2.488788 0.000000 30 H 4.306679 4.962750 4.303076 2.479508 0.000000 31 H 3.796224 5.559950 5.921775 4.737624 2.418372 32 H 2.249155 4.630797 6.159606 6.150814 4.619189 31 32 31 H 0.000000 32 H 3.066202 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117210 0.505773 0.470980 2 6 0 -0.292907 0.131445 0.750779 3 6 0 -1.190957 1.280094 1.009190 4 6 0 -2.519624 1.421989 0.769057 5 6 0 -3.539291 0.526106 0.211340 6 6 0 -4.610511 1.145190 -0.463984 7 6 0 -5.632673 0.390857 -1.033229 8 6 0 -5.620611 -1.000956 -0.913671 9 6 0 -4.578618 -1.623037 -0.223031 10 6 0 -3.545354 -0.874791 0.341532 11 1 0 -2.742177 -1.361950 0.878733 12 1 0 -4.571145 -2.705249 -0.114066 13 1 0 -6.420665 -1.594537 -1.350202 14 1 0 -6.444800 0.888307 -1.558589 15 1 0 -4.626747 2.230364 -0.555009 16 1 0 -2.904620 2.422840 0.976413 17 1 0 -0.678567 2.173826 1.364910 18 8 0 -0.648796 -1.055429 0.761020 19 6 0 2.043639 -0.449220 0.242712 20 6 0 3.458718 -0.232811 -0.054870 21 6 0 4.361801 -1.292156 0.141375 22 6 0 5.723268 -1.125124 -0.106046 23 6 0 6.205085 0.102423 -0.565436 24 6 0 5.314623 1.158839 -0.780090 25 6 0 3.954226 0.994475 -0.531260 26 1 0 3.268201 1.814930 -0.729783 27 1 0 5.682491 2.111662 -1.153906 28 1 0 7.266024 0.233494 -0.764708 29 1 0 6.408502 -1.953819 0.056499 30 1 0 3.986776 -2.249766 0.498785 31 1 0 1.701030 -1.483238 0.308184 32 1 0 1.377915 1.561984 0.462497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4532965 0.1302057 0.1249864 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.5849693150 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.017122 0.000042 -0.000579 Ang= -1.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744800542 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10253605D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433345476 words. Actual scratch disk usage= 1419014084 words. GetIJB would need an additional 58467982 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174982439D+00 E2= -0.3121434900D+00 alpha-beta T2 = 0.6122817848D+00 E2= -0.1696438896D+01 beta-beta T2 = 0.1174982439D+00 E2= -0.3121434900D+00 ANorm= 0.1359146156D+01 E2 = -0.2320725876D+01 EUMP2 = -0.72906552641845D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.92D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.42D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.04D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.67D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.17D-08 Max=9.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.93D-09 Max=1.85D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.10D-09 Max=5.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.38D-10 Max=2.70D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.45D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.54D-11 Max=2.49D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.05D-11 Max=8.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137138 0.000084315 -0.000036186 2 6 0.000611231 0.000165700 0.000065632 3 6 -0.000330927 -0.000017659 -0.000375224 4 6 -0.000091313 -0.000153818 0.000351643 5 6 -0.000078579 0.000024081 -0.000498461 6 6 0.000174884 0.000021687 0.000168710 7 6 0.000163259 0.000121956 0.000101315 8 6 -0.000119538 -0.000046588 0.000160697 9 6 -0.000152723 0.000081726 -0.000109833 10 6 0.000114102 -0.000051978 0.000187029 11 1 -0.000007559 0.000024749 -0.000038303 12 1 0.000118244 -0.000050863 0.000002058 13 1 0.000045377 -0.000043563 -0.000067403 14 1 -0.000074056 0.000005892 -0.000117387 15 1 -0.000017229 -0.000062363 0.000024495 16 1 -0.000048125 0.000159053 0.000041129 17 1 -0.000078638 -0.000105511 0.000131686 18 8 -0.000082902 -0.000077010 0.000004870 19 6 -0.000009545 0.000151238 -0.000218271 20 6 -0.000008743 -0.000190277 0.000189406 21 6 -0.000071011 0.000033223 0.000182390 22 6 -0.000100521 -0.000022751 -0.000146996 23 6 -0.000064766 0.000019090 -0.000152395 24 6 0.000143891 0.000101275 -0.000061596 25 6 0.000097058 -0.000051615 0.000028152 26 1 -0.000134415 0.000049012 0.000006832 27 1 -0.000050788 -0.000062311 0.000031751 28 1 0.000024129 -0.000015586 0.000080327 29 1 0.000072859 0.000030400 0.000061160 30 1 0.000052292 0.000040403 -0.000027207 31 1 0.000081918 -0.000046590 -0.000024055 32 1 -0.000040726 -0.000115316 0.000054032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611231 RMS 0.000138294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366222 RMS 0.000070294 Search for a local minimum. Step number 43 out of a maximum of 166 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 23 24 25 26 28 29 30 31 32 33 27 35 36 37 38 39 40 41 42 43 DE= -4.35D-05 DEPred=-7.13D-05 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4090D-02 6.8228D-01 Trust test= 6.11D-01 RLast= 2.27D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00005 0.00088 0.00182 0.00315 0.00605 Eigenvalues --- 0.01032 0.01489 0.01956 0.02621 0.02659 Eigenvalues --- 0.02696 0.02740 0.02757 0.02772 0.02786 Eigenvalues --- 0.02799 0.02804 0.02832 0.02835 0.02839 Eigenvalues --- 0.02858 0.02864 0.02872 0.02876 0.02880 Eigenvalues --- 0.02899 0.02933 0.03235 0.04361 0.09514 Eigenvalues --- 0.15308 0.15560 0.15775 0.15907 0.15985 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16005 Eigenvalues --- 0.16009 0.16058 0.16182 0.17267 0.19227 Eigenvalues --- 0.21569 0.21929 0.21993 0.22045 0.22191 Eigenvalues --- 0.22225 0.22985 0.23664 0.24228 0.24654 Eigenvalues --- 0.25573 0.32786 0.33035 0.33156 0.33181 Eigenvalues --- 0.33206 0.33223 0.33234 0.33239 0.33257 Eigenvalues --- 0.33299 0.33364 0.33521 0.33886 0.34332 Eigenvalues --- 0.38534 0.45127 0.49213 0.50135 0.50222 Eigenvalues --- 0.50479 0.52713 0.53596 0.54170 0.55176 Eigenvalues --- 0.55327 0.55471 0.56280 0.56537 0.56856 Eigenvalues --- 0.56969 0.57195 0.58491 0.99720 1.16320 Eigenvalue 1 is 4.98D-05 Eigenvector: D9 D11 D46 D48 D10 1 0.36723 0.29984 -0.29823 -0.28614 0.26890 D45 D47 D12 D26 D32 1 -0.26500 -0.25291 0.20151 -0.19837 0.18705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.00836542D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60778 0.19877 0.03535 -0.10985 0.26796 Iteration 1 RMS(Cart)= 0.08457864 RMS(Int)= 0.00111722 Iteration 2 RMS(Cart)= 0.00446398 RMS(Int)= 0.00003236 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00003230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80727 0.00004 0.00032 0.00854 0.00886 2.81613 R2 2.55105 0.00000 0.00039 -0.00229 -0.00191 2.54915 R3 2.05591 -0.00009 -0.00077 -0.00201 -0.00278 2.05313 R4 2.79824 -0.00037 -0.00073 -0.00930 -0.01003 2.78821 R5 2.34161 0.00010 0.00004 -0.00210 -0.00206 2.33955 R6 2.56554 0.00021 0.00123 -0.00077 0.00046 2.56601 R7 2.05957 -0.00014 -0.00042 -0.00262 -0.00303 2.05654 R8 2.77306 -0.00024 -0.00147 0.00179 0.00033 2.77338 R9 2.06398 -0.00003 0.00000 0.00045 0.00045 2.06442 R10 2.66367 0.00021 0.00053 0.00322 0.00376 2.66743 R11 2.65874 -0.00007 0.00082 -0.00398 -0.00317 2.65558 R12 2.63064 0.00003 -0.00025 -0.00145 -0.00168 2.62896 R13 2.05811 -0.00004 -0.00004 -0.00074 -0.00078 2.05733 R14 2.63993 0.00013 -0.00029 0.00157 0.00129 2.64122 R15 2.05539 -0.00011 -0.00013 -0.00282 -0.00295 2.05243 R16 2.63867 0.00005 0.00009 -0.00155 -0.00147 2.63720 R17 2.05536 -0.00009 -0.00009 -0.00177 -0.00186 2.05351 R18 2.63631 -0.00003 -0.00015 -0.00008 -0.00025 2.63606 R19 2.05547 -0.00009 -0.00002 -0.00278 -0.00279 2.05268 R20 2.04493 0.00002 0.00013 -0.00097 -0.00084 2.04408 R21 2.76303 -0.00020 0.00026 0.00020 0.00046 2.76349 R22 2.06219 -0.00006 -0.00020 -0.00092 -0.00112 2.06107 R23 2.65658 -0.00003 -0.00020 -0.00242 -0.00263 2.65395 R24 2.65821 0.00002 0.00023 -0.00210 -0.00187 2.65634 R25 2.63392 0.00013 0.00003 0.00191 0.00193 2.63585 R26 2.05746 -0.00007 -0.00009 -0.00176 -0.00185 2.05561 R27 2.63890 0.00005 -0.00019 -0.00019 -0.00038 2.63852 R28 2.05512 -0.00010 -0.00008 -0.00263 -0.00271 2.05241 R29 2.64225 0.00007 -0.00005 0.00059 0.00054 2.64279 R30 2.05492 -0.00008 -0.00009 -0.00197 -0.00206 2.05287 R31 2.63182 0.00006 -0.00003 0.00067 0.00065 2.63247 R32 2.05532 -0.00009 -0.00006 -0.00207 -0.00213 2.05319 R33 2.05554 -0.00008 -0.00052 -0.00198 -0.00250 2.05304 A1 2.10019 0.00003 -0.00012 -0.00209 -0.00224 2.09795 A2 2.06413 -0.00006 -0.00085 -0.00646 -0.00734 2.05679 A3 2.11884 0.00003 0.00095 0.00845 0.00936 2.12820 A4 1.99664 0.00018 0.00004 0.00213 0.00213 1.99877 A5 2.11243 -0.00012 -0.00103 -0.00177 -0.00283 2.10961 A6 2.17411 -0.00006 0.00099 -0.00039 0.00057 2.17468 A7 2.27018 0.00007 0.00462 -0.01153 -0.00698 2.26320 A8 1.99099 0.00000 -0.00216 0.00979 0.00756 1.99855 A9 2.01765 -0.00007 -0.00220 0.00347 0.00120 2.01884 A10 2.32328 0.00020 0.00588 0.00359 0.00948 2.33276 A11 1.99015 -0.00003 -0.00265 0.00165 -0.00099 1.98916 A12 1.96781 -0.00017 -0.00319 -0.00536 -0.00854 1.95926 A13 2.02865 -0.00004 -0.00194 0.00030 -0.00173 2.02692 A14 2.18427 0.00009 0.00280 0.00118 0.00388 2.18814 A15 2.06960 -0.00005 -0.00081 -0.00231 -0.00314 2.06647 A16 2.11291 0.00001 0.00067 0.00023 0.00090 2.11381 A17 2.08173 -0.00001 -0.00004 -0.00051 -0.00066 2.08107 A18 2.08840 0.00000 -0.00062 0.00063 -0.00010 2.08830 A19 2.09270 -0.00003 -0.00008 0.00075 0.00063 2.09333 A20 2.09202 0.00000 -0.00007 -0.00019 -0.00040 2.09162 A21 2.09838 0.00003 0.00015 -0.00024 -0.00024 2.09814 A22 2.08591 -0.00002 -0.00015 -0.00110 -0.00124 2.08467 A23 2.09789 0.00002 0.00013 0.00105 0.00113 2.09902 A24 2.09936 0.00000 0.00001 -0.00001 -0.00006 2.09931 A25 2.11054 0.00003 0.00039 -0.00056 -0.00016 2.11038 A26 2.09202 0.00001 -0.00009 0.00067 0.00057 2.09259 A27 2.08060 -0.00004 -0.00032 -0.00017 -0.00050 2.08011 A28 2.09415 0.00006 -0.00001 0.00323 0.00320 2.09735 A29 2.08402 -0.00005 -0.00040 -0.00067 -0.00112 2.08291 A30 2.10501 -0.00001 0.00040 -0.00261 -0.00226 2.10275 A31 2.20668 0.00010 0.00282 0.00235 0.00517 2.21184 A32 2.03165 -0.00008 -0.00137 -0.00063 -0.00200 2.02964 A33 2.04464 -0.00001 -0.00141 -0.00184 -0.00325 2.04139 A34 2.07348 0.00004 -0.00124 0.00182 0.00057 2.07405 A35 2.14003 -0.00003 0.00187 -0.00278 -0.00091 2.13912 A36 2.06968 -0.00001 -0.00064 0.00096 0.00029 2.06997 A37 2.10878 0.00000 0.00048 -0.00107 -0.00062 2.10816 A38 2.07983 -0.00001 -0.00029 0.00095 0.00067 2.08049 A39 2.09455 0.00001 -0.00019 0.00007 -0.00011 2.09444 A40 2.09528 0.00001 0.00000 0.00054 0.00052 2.09580 A41 2.09165 -0.00002 0.00003 -0.00074 -0.00070 2.09095 A42 2.09626 0.00001 -0.00003 0.00020 0.00018 2.09643 A43 2.08855 -0.00002 -0.00020 -0.00051 -0.00071 2.08784 A44 2.09771 0.00003 0.00012 0.00149 0.00161 2.09932 A45 2.09687 0.00000 0.00008 -0.00104 -0.00097 2.09590 A46 2.10074 -0.00002 0.00006 -0.00091 -0.00085 2.09989 A47 2.09354 0.00001 -0.00014 -0.00063 -0.00077 2.09277 A48 2.08884 0.00002 0.00008 0.00146 0.00154 2.09038 A49 2.10315 0.00005 0.00031 0.00067 0.00093 2.10408 A50 2.09178 -0.00004 0.00080 -0.00223 -0.00147 2.09031 A51 2.08798 0.00000 -0.00109 0.00116 0.00003 2.08801 D1 3.12063 0.00002 -0.00990 -0.01807 -0.02792 3.09271 D2 -0.01838 0.00002 -0.00954 -0.00492 -0.01442 -0.03280 D3 -0.01410 0.00004 -0.00926 -0.00223 -0.01152 -0.02562 D4 3.13007 0.00004 -0.00890 0.01093 0.00198 3.13205 D5 3.13252 0.00000 0.00082 0.00884 0.00970 -3.14097 D6 -0.03243 -0.00002 0.00290 0.00253 0.00547 -0.02696 D7 -0.01615 -0.00002 0.00015 -0.00758 -0.00746 -0.02361 D8 3.10208 -0.00005 0.00224 -0.01388 -0.01169 3.09040 D9 2.61763 -0.00003 0.02346 0.05415 0.07763 2.69526 D10 -0.41784 -0.00003 0.02043 0.03270 0.05313 -0.36471 D11 -0.52664 -0.00002 0.02308 0.04046 0.06355 -0.46310 D12 2.72107 -0.00003 0.02006 0.01901 0.03904 2.76012 D13 0.02387 0.00004 -0.00183 -0.00395 -0.00576 0.01810 D14 -3.04427 0.00011 -0.00278 -0.00142 -0.00419 -3.04846 D15 3.05802 0.00004 0.00124 0.01806 0.01928 3.07730 D16 -0.01012 0.00011 0.00029 0.02058 0.02086 0.01074 D17 -2.63418 0.00000 -0.04055 0.04527 0.00471 -2.62947 D18 0.54733 0.00007 -0.04236 0.07022 0.02788 0.57522 D19 0.43467 -0.00007 -0.03960 0.04299 0.00337 0.43804 D20 -2.66701 0.00001 -0.04141 0.06794 0.02655 -2.64046 D21 3.14021 0.00002 -0.00090 0.03056 0.02960 -3.11338 D22 0.01728 0.00003 -0.00170 0.00847 0.00672 0.02400 D23 -0.03855 -0.00005 0.00087 0.00740 0.00828 -0.03027 D24 3.12171 -0.00004 0.00007 -0.01468 -0.01459 3.10711 D25 3.13053 -0.00005 0.00175 -0.03612 -0.03439 3.09614 D26 -0.01450 -0.00005 0.00136 -0.05225 -0.05091 -0.06542 D27 0.02971 0.00003 -0.00008 -0.01069 -0.01077 0.01894 D28 -3.11532 0.00002 -0.00048 -0.02682 -0.02729 3.14057 D29 0.02448 0.00005 -0.00122 -0.00150 -0.00274 0.02174 D30 -3.13086 0.00005 -0.00001 0.02542 0.02540 -3.10546 D31 -3.13585 0.00004 -0.00041 0.02066 0.02023 -3.11562 D32 -0.00801 0.00004 0.00080 0.04758 0.04837 0.04036 D33 -0.00120 -0.00003 0.00078 -0.00110 -0.00032 -0.00152 D34 3.13367 -0.00004 -0.00075 -0.01339 -0.01413 3.11954 D35 -3.12899 -0.00003 -0.00044 -0.02812 -0.02857 3.12563 D36 0.00588 -0.00003 -0.00197 -0.04041 -0.04238 -0.03650 D37 -0.00731 0.00001 0.00002 -0.00234 -0.00230 -0.00962 D38 3.12612 -0.00004 -0.00071 -0.00971 -0.01041 3.11571 D39 3.14101 0.00002 0.00155 0.00996 0.01151 -3.13067 D40 -0.00874 -0.00004 0.00082 0.00259 0.00341 -0.00534 D41 -0.00730 -0.00001 -0.00038 0.00830 0.00793 0.00063 D42 3.13778 -0.00001 0.00003 0.02462 0.02464 -3.12077 D43 -3.14078 0.00004 0.00034 0.01562 0.01597 -3.12481 D44 0.00429 0.00005 0.00075 0.03194 0.03268 0.03697 D45 2.79967 0.00002 0.01197 -0.05990 -0.04793 2.75174 D46 -0.34260 -0.00001 0.01232 -0.06974 -0.05741 -0.40001 D47 -0.31841 0.00004 0.00988 -0.05357 -0.04369 -0.36210 D48 2.82251 0.00002 0.01023 -0.06340 -0.05318 2.76933 D49 -3.12146 0.00001 -0.00063 0.00775 0.00712 -3.11435 D50 0.01165 -0.00001 -0.00023 0.00080 0.00057 0.01222 D51 0.02078 0.00003 -0.00096 0.01719 0.01622 0.03700 D52 -3.12930 0.00002 -0.00056 0.01024 0.00968 -3.11962 D53 3.12346 -0.00001 0.00060 -0.00839 -0.00780 3.11566 D54 -0.04357 -0.00004 0.00153 -0.02644 -0.02492 -0.06849 D55 -0.01881 -0.00004 0.00095 -0.01820 -0.01726 -0.03607 D56 3.09735 -0.00007 0.00188 -0.03626 -0.03438 3.06296 D57 -0.00939 -0.00001 0.00044 -0.00568 -0.00525 -0.01464 D58 3.13560 -0.00001 0.00029 -0.00473 -0.00444 3.13116 D59 3.14075 0.00001 0.00003 0.00132 0.00135 -3.14108 D60 0.00256 0.00001 -0.00012 0.00228 0.00216 0.00471 D61 -0.00430 -0.00001 0.00011 -0.00510 -0.00499 -0.00929 D62 -3.13539 0.00000 -0.00038 0.00168 0.00130 -3.13408 D63 3.13389 -0.00001 0.00026 -0.00606 -0.00580 3.12809 D64 0.00280 0.00000 -0.00023 0.00072 0.00049 0.00329 D65 0.00621 0.00001 -0.00013 0.00406 0.00394 0.01015 D66 -3.12347 0.00002 -0.00088 0.01125 0.01036 -3.11311 D67 3.13730 0.00000 0.00036 -0.00270 -0.00233 3.13498 D68 0.00762 0.00001 -0.00039 0.00449 0.00410 0.01172 D69 0.00554 0.00002 -0.00041 0.00776 0.00735 0.01289 D70 -3.11067 0.00005 -0.00136 0.02583 0.02447 -3.08620 D71 3.13525 0.00001 0.00034 0.00058 0.00092 3.13617 D72 0.01904 0.00004 -0.00061 0.01865 0.01804 0.03708 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.379911 0.001800 NO RMS Displacement 0.083493 0.001200 NO Predicted change in Energy=-2.317923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011066 -0.386060 -0.070012 2 6 0 0.009587 -0.795745 1.362650 3 6 0 1.349757 -0.797366 1.979835 4 6 0 1.704341 -0.652581 3.282573 5 6 0 0.944920 -0.468189 4.524814 6 6 0 1.593328 0.256121 5.548239 7 6 0 0.981816 0.463273 6.780529 8 6 0 -0.285057 -0.072091 7.029351 9 6 0 -0.925597 -0.810243 6.033165 10 6 0 -0.323876 -1.010619 4.790728 11 1 0 -0.834939 -1.567649 4.017056 12 1 0 -1.899743 -1.250008 6.226931 13 1 0 -0.758872 0.069055 7.997041 14 1 0 1.485389 1.052252 7.541538 15 1 0 2.590323 0.654565 5.367971 16 1 0 2.783348 -0.602640 3.445937 17 1 0 2.173262 -0.855533 1.270753 18 8 0 -1.033496 -1.118634 1.946134 19 6 0 -1.168485 -0.398430 -0.762757 20 6 0 -1.352153 -0.028060 -2.165484 21 6 0 -2.467827 -0.527104 -2.857291 22 6 0 -2.665534 -0.226277 -4.204872 23 6 0 -1.758862 0.593971 -4.879140 24 6 0 -0.659639 1.119830 -4.192846 25 6 0 -0.461196 0.818879 -2.847252 26 1 0 0.366856 1.274361 -2.311361 27 1 0 0.034142 1.780000 -4.706001 28 1 0 -1.913411 0.836048 -5.926817 29 1 0 -3.528777 -0.628760 -4.726795 30 1 0 -3.174737 -1.166659 -2.333346 31 1 0 -2.050935 -0.743958 -0.222887 32 1 0 0.931521 -0.103808 -0.530754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490231 0.000000 3 C 2.494570 1.475458 0.000000 4 C 3.775378 2.564915 1.357873 0.000000 5 C 4.693940 3.313823 2.597916 1.467611 0.000000 6 C 5.878028 4.597153 3.728629 2.443626 1.411544 7 C 6.974030 5.646572 4.977073 3.742041 2.440745 8 C 7.111581 5.720314 5.356888 4.281707 2.818234 9 C 6.185876 4.763244 4.648321 3.808830 2.427130 10 C 4.910674 3.450955 3.278360 2.552722 1.405270 11 H 4.333479 2.890490 3.084883 2.797277 2.152795 12 H 6.630610 5.245296 5.366746 4.692077 3.405959 13 H 8.114412 6.734505 6.434576 5.367903 3.904856 14 H 7.889474 6.616021 5.862766 4.592731 3.421180 15 H 6.117334 4.980582 3.889290 2.615813 2.163063 16 H 4.496394 3.474353 2.059748 1.092446 2.135853 17 H 2.605637 2.166451 1.088274 2.075691 3.499681 18 O 2.376315 1.238036 2.405045 3.082049 3.314634 19 C 1.348951 2.462329 3.744663 4.968140 5.694712 20 C 2.513500 3.858938 5.007575 6.278017 7.087336 21 C 3.718130 4.900780 6.168044 7.424328 8.133005 22 C 4.916178 6.203053 7.395898 8.679826 9.449938 23 C 5.209892 6.634656 7.657994 8.953280 9.842407 24 C 4.436903 5.914459 6.768699 8.038141 9.005221 25 C 3.060647 4.533423 5.403014 6.665545 7.614530 26 H 2.814866 4.232179 4.865440 6.065811 7.078413 27 H 5.117251 6.592692 7.285194 8.516121 9.544203 28 H 6.278107 7.713429 8.708125 10.005848 10.913646 29 H 5.841132 7.044803 8.295023 9.567448 10.277744 30 H 3.967471 4.892635 6.261864 7.457092 8.030802 31 H 2.076663 2.600454 4.052103 5.137966 5.620663 32 H 1.086471 2.216690 2.637991 3.929359 5.068700 6 7 8 9 10 6 C 0.000000 7 C 1.391186 0.000000 8 C 2.414486 1.397674 0.000000 9 C 2.777997 2.412182 1.395545 0.000000 10 C 2.419530 2.799374 2.427709 1.394943 0.000000 11 H 3.401049 3.880982 3.407782 2.155592 1.081682 12 H 3.864013 3.397821 2.153736 1.086232 2.145540 13 H 3.400657 2.159932 1.086668 2.158187 3.411064 14 H 2.149120 1.086101 2.158926 3.399548 3.885335 15 H 1.088693 2.149234 3.399415 3.866502 3.405672 16 H 2.563843 3.937155 4.747362 4.526933 3.410242 17 H 4.457464 5.789337 6.310195 5.682037 4.318562 18 O 4.665331 5.471315 5.243520 4.100069 2.933759 19 C 6.919878 7.890975 7.848814 6.812718 5.650605 20 C 8.261848 9.258508 9.256652 8.246914 7.100117 21 C 9.367996 10.284379 10.134949 9.027671 7.957544 22 C 10.653346 11.595589 11.484695 10.401240 9.328418 23 C 10.958173 11.978159 12.017816 11.033791 9.906576 24 C 10.035466 11.114873 11.291531 10.409957 9.238839 25 C 8.661526 9.741813 9.918272 9.040548 7.855232 26 H 8.019623 9.148689 9.459747 8.697535 7.492524 27 H 10.483449 11.600527 11.884889 11.088739 9.904726 28 H 12.012928 13.038326 13.089634 12.113101 10.991022 29 H 11.515003 12.407921 12.208135 11.071866 10.049899 30 H 9.320843 10.148711 9.859433 8.670880 7.674906 31 H 6.898312 7.726760 7.494310 6.356804 5.309442 32 H 6.125495 7.333415 7.657431 6.858058 5.542247 11 12 13 14 15 11 H 0.000000 12 H 2.473510 0.000000 13 H 4.304052 2.484915 0.000000 14 H 4.966867 4.299734 2.492161 0.000000 15 H 4.300654 4.952364 4.297899 2.470511 0.000000 16 H 3.788063 5.484921 5.806121 4.604053 2.304785 17 H 4.135041 6.427183 7.395622 6.590565 4.386517 18 O 2.128322 4.369538 6.172479 6.508922 5.290110 19 C 4.932032 7.079241 8.781821 8.837920 7.267961 20 C 6.392311 8.498566 10.180291 10.170790 8.530066 21 C 7.141828 9.130629 11.004201 11.236454 9.728111 22 C 8.529389 10.509852 12.353512 12.523695 10.956242 23 C 9.201551 11.258993 12.925616 12.845561 11.132042 24 C 8.640356 10.757590 12.235494 11.929018 10.108805 25 C 7.276945 9.417564 10.874260 10.572162 8.765195 26 H 7.040611 9.187619 10.439501 9.918672 8.018734 27 H 9.383697 11.508686 12.842253 12.354672 10.453974 28 H 10.286956 12.331480 13.992678 13.892269 12.160953 29 H 9.197457 11.091610 13.040526 13.359628 11.874115 30 H 6.779606 8.655108 10.680837 11.142426 9.790968 31 H 4.487118 6.471406 8.360480 8.718844 7.399651 32 H 5.093701 7.415938 8.695435 8.173441 6.174278 16 17 18 19 20 16 H 0.000000 17 H 2.273233 0.000000 18 O 4.133275 3.287653 0.000000 19 C 5.776833 3.938449 2.806244 0.000000 20 C 6.994323 4.992092 4.265712 1.462378 0.000000 21 C 8.204342 6.219993 5.047782 2.468181 1.404410 22 C 9.400365 7.334329 6.426098 3.757519 2.433797 23 C 9.558790 7.442033 7.074146 4.275280 2.813586 24 C 8.554067 6.463613 6.545041 3.785439 2.430519 25 C 7.221635 5.167397 5.201734 2.515397 1.405674 26 H 6.519897 4.542146 5.080717 2.748396 2.161614 27 H 8.926881 6.873387 7.334360 4.662729 3.412495 28 H 10.581961 8.447920 8.159558 5.361564 3.899913 29 H 10.326527 8.278602 7.141036 4.619267 3.414506 30 H 8.319676 6.456579 4.785516 2.661197 2.155550 31 H 6.070464 4.481880 2.424916 1.090673 2.185060 32 H 4.414994 2.313534 3.320563 2.133226 2.809492 21 22 23 24 25 21 C 0.000000 22 C 1.394834 0.000000 23 C 2.418122 1.396244 0.000000 24 C 2.786690 2.415732 1.398506 0.000000 25 C 2.416265 2.791879 2.421382 1.393045 0.000000 26 H 3.402755 3.877201 3.402220 2.148850 1.086422 27 H 3.873022 3.400665 2.156735 1.086501 2.150363 28 H 3.404049 2.158544 1.086330 2.158502 3.404841 29 H 2.151975 1.086087 2.156589 3.402149 3.877937 30 H 1.087783 2.155509 3.403761 3.874466 3.401436 31 H 2.675987 4.062258 4.853458 4.601085 3.443403 32 H 4.140956 5.143243 5.160767 4.176122 2.856077 26 27 28 29 30 26 H 0.000000 27 H 2.469953 0.000000 28 H 4.296889 2.484834 0.000000 29 H 4.963078 4.300807 2.489000 0.000000 30 H 4.301389 4.960765 4.302884 2.478564 0.000000 31 H 3.779028 5.551236 5.920317 4.741569 2.428095 32 H 2.321370 4.667623 6.172071 6.146267 4.608724 31 32 31 H 0.000000 32 H 3.065880 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.137155 0.515305 0.404711 2 6 0 -0.286980 0.138578 0.629885 3 6 0 -1.177799 1.271887 0.944573 4 6 0 -2.516082 1.401248 0.754619 5 6 0 -3.552869 0.514893 0.213020 6 6 0 -4.649608 1.148800 -0.409702 7 6 0 -5.707317 0.409289 -0.929100 8 6 0 -5.706762 -0.983738 -0.815227 9 6 0 -4.639054 -1.619691 -0.180318 10 6 0 -3.568961 -0.885322 0.331024 11 1 0 -2.735894 -1.386928 0.804761 12 1 0 -4.642587 -2.699921 -0.066343 13 1 0 -6.539949 -1.565098 -1.200803 14 1 0 -6.524624 0.916096 -1.433850 15 1 0 -4.666489 2.235127 -0.479430 16 1 0 -2.905265 2.392364 0.998881 17 1 0 -0.667468 2.156125 1.321437 18 8 0 -0.648972 -1.043666 0.566679 19 6 0 2.061426 -0.437542 0.164974 20 6 0 3.489328 -0.230602 -0.073398 21 6 0 4.376271 -1.293928 0.161203 22 6 0 5.749527 -1.131818 -0.021687 23 6 0 6.257453 0.092821 -0.459600 24 6 0 5.380942 1.150064 -0.723769 25 6 0 4.009458 0.988978 -0.540314 26 1 0 3.334095 1.800040 -0.797947 27 1 0 5.768715 2.096598 -1.090089 28 1 0 7.325733 0.220582 -0.609821 29 1 0 6.421850 -1.962093 0.173786 30 1 0 3.981973 -2.248425 0.502870 31 1 0 1.706027 -1.468640 0.174770 32 1 0 1.398882 1.568169 0.462984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5415336 0.1284065 0.1228517 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1070.3403764584 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001440 -0.000323 0.000872 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.745133709 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10313159D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1430710248 words. Actual scratch disk usage= 1416399848 words. GetIJB would need an additional 58466240 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1174273849D+00 E2= -0.3120721574D+00 alpha-beta T2 = 0.6118502741D+00 E2= -0.1695994999D+01 beta-beta T2 = 0.1174273849D+00 E2= -0.3120721574D+00 ANorm= 0.1358935261D+01 E2 = -0.2320139314D+01 EUMP2 = -0.72906527302307D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.46D-03 Max=8.25D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=2.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=9.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.95D-05 Max=1.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=1.92D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=4.68D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=6.01D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.02D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.27D-07 Max=6.46D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-08 Max=9.33D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=4.85D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.10D-09 Max=1.83D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.20D-09 Max=8.35D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.35D-10 Max=3.34D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.75D-10 Max=9.99D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.17D-11 Max=2.34D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.32D-11 Max=8.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318465 -0.000608707 0.003047907 2 6 -0.000674373 -0.000495655 -0.004860833 3 6 0.000327993 -0.000541105 0.002553589 4 6 0.001040884 0.001015521 0.000326608 5 6 0.001254313 0.000688660 0.001222111 6 6 0.000217017 -0.001704461 -0.000895139 7 6 -0.001608308 0.001098248 -0.000620399 8 6 0.000981938 -0.000413308 -0.000159659 9 6 0.000842717 -0.000164350 -0.000109934 10 6 -0.001424981 0.000224392 -0.000901822 11 1 0.000208962 -0.000941206 -0.000038207 12 1 -0.001033562 -0.000000088 0.000000649 13 1 -0.000383380 0.000570040 0.000387569 14 1 0.000931426 -0.000382764 0.001093823 15 1 -0.000007848 0.000613654 -0.000237397 16 1 -0.000001407 -0.000148295 -0.000334365 17 1 0.000501785 0.000434953 -0.000548088 18 8 -0.001449030 0.000136711 0.001260961 19 6 -0.000952992 0.000298068 -0.000595049 20 6 0.000341983 0.000552567 0.001077165 21 6 -0.000201270 -0.000325291 -0.001603714 22 6 0.000534530 -0.000056866 0.001009404 23 6 0.000495668 0.000160847 0.000850364 24 6 -0.000918065 -0.000357937 0.000303846 25 6 0.000027635 0.000543003 -0.000602498 26 1 0.001287864 -0.000444674 0.000487237 27 1 0.000521644 0.000430188 -0.000198951 28 1 -0.000167256 -0.000018390 -0.000673415 29 1 -0.000767733 -0.000285307 -0.000417204 30 1 -0.000361247 -0.000444591 0.000221773 31 1 -0.000234768 -0.000245374 0.000398852 32 1 0.000351397 0.000811516 -0.001445184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860833 RMS 0.000949084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405325 RMS 0.000558041 Search for a local minimum. Step number 44 out of a maximum of 166 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 28 32 33 27 35 36 37 38 39 40 41 42 43 44 DE= 2.53D-04 DEPred=-2.32D-05 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.18D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00011 0.00071 0.00189 0.00336 0.00960 Eigenvalues --- 0.01320 0.01849 0.02018 0.02582 0.02662 Eigenvalues --- 0.02688 0.02754 0.02759 0.02771 0.02789 Eigenvalues --- 0.02794 0.02805 0.02830 0.02835 0.02839 Eigenvalues --- 0.02858 0.02860 0.02867 0.02872 0.02877 Eigenvalues --- 0.02882 0.02937 0.03098 0.04413 0.10960 Eigenvalues --- 0.15571 0.15627 0.15822 0.15906 0.15985 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16004 Eigenvalues --- 0.16013 0.16054 0.16180 0.17310 0.20385 Eigenvalues --- 0.21581 0.21933 0.22003 0.22052 0.22164 Eigenvalues --- 0.22253 0.22988 0.23741 0.24205 0.24626 Eigenvalues --- 0.25523 0.32975 0.33098 0.33160 0.33182 Eigenvalues --- 0.33209 0.33221 0.33232 0.33244 0.33260 Eigenvalues --- 0.33292 0.33351 0.33572 0.34262 0.34958 Eigenvalues --- 0.38501 0.46234 0.49253 0.50064 0.50219 Eigenvalues --- 0.50478 0.52627 0.53584 0.54083 0.55196 Eigenvalues --- 0.55338 0.55474 0.56285 0.56589 0.56867 Eigenvalues --- 0.56980 0.57172 0.58399 0.93668 1.03801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.25115768D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.27886 0.02361 0.21108 0.22866 0.25778 Iteration 1 RMS(Cart)= 0.09576598 RMS(Int)= 0.00170335 Iteration 2 RMS(Cart)= 0.00767240 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00001872 RMS(Int)= 0.00001415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81613 -0.00179 -0.00521 -0.00345 -0.00866 2.80747 R2 2.54915 0.00021 0.00116 0.00107 0.00223 2.55138 R3 2.05313 0.00113 0.00204 0.00000 0.00204 2.05517 R4 2.78821 0.00241 0.00683 0.00169 0.00852 2.79673 R5 2.33955 0.00178 0.00104 0.00134 0.00238 2.34193 R6 2.56601 0.00006 -0.00028 0.00078 0.00050 2.56651 R7 2.05654 0.00071 0.00207 0.00061 0.00268 2.05922 R8 2.77338 -0.00026 -0.00049 -0.00112 -0.00161 2.77177 R9 2.06442 -0.00006 -0.00027 -0.00022 -0.00050 2.06393 R10 2.66743 -0.00099 -0.00270 -0.00017 -0.00286 2.66457 R11 2.65558 0.00101 0.00202 0.00154 0.00358 2.65916 R12 2.62896 0.00056 0.00113 0.00029 0.00141 2.63037 R13 2.05733 0.00026 0.00056 0.00017 0.00073 2.05806 R14 2.64122 -0.00016 -0.00090 -0.00029 -0.00121 2.64001 R15 2.05243 0.00099 0.00205 0.00068 0.00273 2.05517 R16 2.63720 0.00063 0.00098 0.00049 0.00146 2.63866 R17 2.05351 0.00059 0.00131 0.00040 0.00170 2.05521 R18 2.63606 0.00019 0.00000 0.00016 0.00016 2.63622 R19 2.05268 0.00093 0.00192 0.00079 0.00271 2.05539 R20 2.04408 0.00041 0.00050 0.00045 0.00094 2.04503 R21 2.76349 -0.00060 -0.00049 -0.00048 -0.00097 2.76252 R22 2.06107 0.00047 0.00082 0.00013 0.00094 2.06201 R23 2.65395 0.00100 0.00174 0.00083 0.00257 2.65653 R24 2.65634 0.00054 0.00130 0.00095 0.00225 2.65859 R25 2.63585 -0.00068 -0.00133 -0.00039 -0.00172 2.63414 R26 2.05561 0.00060 0.00131 0.00039 0.00170 2.05731 R27 2.63852 0.00036 0.00006 0.00009 0.00015 2.63867 R28 2.05241 0.00092 0.00188 0.00066 0.00254 2.05495 R29 2.64279 0.00003 -0.00026 -0.00008 -0.00033 2.64246 R30 2.05287 0.00067 0.00144 0.00047 0.00191 2.05477 R31 2.63247 -0.00015 -0.00068 -0.00012 -0.00080 2.63167 R32 2.05319 0.00069 0.00147 0.00055 0.00202 2.05521 R33 2.05304 0.00104 0.00182 0.00013 0.00195 2.05499 A1 2.09795 0.00036 0.00038 0.00137 0.00174 2.09969 A2 2.05679 0.00107 0.00475 0.00097 0.00570 2.06249 A3 2.12820 -0.00143 -0.00497 -0.00222 -0.00720 2.12100 A4 1.99877 0.00011 -0.00254 0.00056 -0.00199 1.99679 A5 2.10961 0.00027 0.00200 0.00032 0.00231 2.11192 A6 2.17468 -0.00037 0.00063 -0.00083 -0.00020 2.17448 A7 2.26320 0.00073 0.00398 0.00533 0.00934 2.27253 A8 1.99855 -0.00043 -0.00458 -0.00369 -0.00825 1.99031 A9 2.01884 -0.00032 -0.00099 -0.00171 -0.00268 2.01617 A10 2.33276 -0.00129 -0.00628 0.00057 -0.00569 2.32706 A11 1.98916 0.00029 0.00051 -0.00123 -0.00071 1.98844 A12 1.95926 0.00099 0.00602 0.00021 0.00625 1.96551 A13 2.02692 0.00018 0.00254 -0.00193 0.00053 2.02746 A14 2.18814 -0.00078 -0.00411 0.00230 -0.00189 2.18625 A15 2.06647 0.00060 0.00200 0.00038 0.00236 2.06883 A16 2.11381 -0.00008 -0.00064 0.00018 -0.00043 2.11338 A17 2.08107 0.00006 0.00036 0.00024 0.00062 2.08169 A18 2.08830 0.00003 0.00010 -0.00042 -0.00031 2.08799 A19 2.09333 -0.00009 -0.00050 -0.00018 -0.00066 2.09267 A20 2.09162 0.00005 0.00033 -0.00004 0.00033 2.09195 A21 2.09814 0.00005 0.00009 0.00024 0.00037 2.09851 A22 2.08467 0.00021 0.00091 0.00016 0.00109 2.08576 A23 2.09902 -0.00022 -0.00080 -0.00024 -0.00100 2.09802 A24 2.09931 0.00002 -0.00001 0.00003 0.00006 2.09937 A25 2.11038 -0.00005 -0.00010 0.00051 0.00042 2.11080 A26 2.09259 0.00004 -0.00050 0.00000 -0.00051 2.09208 A27 2.08011 0.00002 0.00060 -0.00044 0.00016 2.08026 A28 2.09735 -0.00058 -0.00196 -0.00103 -0.00298 2.09437 A29 2.08291 0.00024 0.00086 -0.00049 0.00032 2.08323 A30 2.10275 0.00034 0.00118 0.00170 0.00283 2.10558 A31 2.21184 -0.00214 -0.00098 0.00054 -0.00045 2.21140 A32 2.02964 0.00084 0.00042 -0.00089 -0.00047 2.02918 A33 2.04139 0.00130 0.00065 0.00036 0.00101 2.04240 A34 2.07405 0.00076 -0.00147 -0.00074 -0.00222 2.07184 A35 2.13912 -0.00101 0.00196 0.00151 0.00347 2.14258 A36 2.06997 0.00025 -0.00046 -0.00075 -0.00121 2.06876 A37 2.10816 -0.00021 0.00075 0.00051 0.00126 2.10942 A38 2.08049 0.00015 -0.00052 -0.00055 -0.00108 2.07942 A39 2.09444 0.00005 -0.00017 0.00005 -0.00012 2.09431 A40 2.09580 -0.00006 -0.00049 -0.00004 -0.00053 2.09527 A41 2.09095 0.00002 0.00049 0.00009 0.00058 2.09152 A42 2.09643 0.00003 0.00000 -0.00005 -0.00004 2.09639 A43 2.08784 0.00034 0.00040 -0.00001 0.00040 2.08824 A44 2.09932 -0.00032 -0.00103 -0.00024 -0.00127 2.09805 A45 2.09590 -0.00001 0.00068 0.00027 0.00095 2.09685 A46 2.09989 0.00005 0.00073 0.00025 0.00097 2.10086 A47 2.09277 0.00013 0.00050 0.00010 0.00059 2.09336 A48 2.09038 -0.00018 -0.00115 -0.00032 -0.00148 2.08890 A49 2.10408 -0.00037 -0.00058 0.00012 -0.00046 2.10363 A50 2.09031 -0.00007 0.00172 0.00069 0.00241 2.09272 A51 2.08801 0.00045 -0.00074 -0.00072 -0.00146 2.08655 D1 3.09271 0.00055 0.03573 0.02024 0.05599 -3.13448 D2 -0.03280 -0.00022 0.02379 0.01717 0.04097 0.00817 D3 -0.02562 0.00029 0.02184 0.01457 0.03640 0.01078 D4 3.13205 -0.00047 0.00989 0.01150 0.02138 -3.12976 D5 -3.14097 -0.00014 -0.00732 -0.00390 -0.01121 3.13101 D6 -0.02696 -0.00004 -0.00286 -0.00358 -0.00643 -0.03339 D7 -0.02361 0.00016 0.00718 0.00206 0.00923 -0.01438 D8 3.09040 0.00026 0.01165 0.00238 0.01401 3.10441 D9 2.69526 -0.00066 -0.06046 -0.03001 -0.09046 2.60479 D10 -0.36471 -0.00028 -0.03930 -0.02881 -0.06811 -0.43283 D11 -0.46310 0.00014 -0.04801 -0.02680 -0.07480 -0.53790 D12 2.76012 0.00052 -0.02685 -0.02560 -0.05245 2.70766 D13 0.01810 0.00010 0.01509 -0.01359 0.00151 0.01961 D14 -3.04846 0.00004 0.00940 -0.00528 0.00412 -3.04433 D15 3.07730 -0.00029 -0.00645 -0.01487 -0.02131 3.05598 D16 0.01074 -0.00034 -0.01214 -0.00655 -0.01870 -0.00796 D17 -2.62947 0.00002 -0.00867 -0.01780 -0.02647 -2.65594 D18 0.57522 -0.00022 -0.01814 -0.03209 -0.05022 0.52500 D19 0.43804 0.00005 -0.00320 -0.02606 -0.02927 0.40877 D20 -2.64046 -0.00019 -0.01268 -0.04034 -0.05302 -2.69348 D21 -3.11338 -0.00035 -0.01797 -0.01172 -0.02970 3.14011 D22 0.02400 -0.00001 0.00156 -0.01003 -0.00848 0.01553 D23 -0.03027 -0.00017 -0.00939 0.00161 -0.00778 -0.03805 D24 3.10711 0.00017 0.01014 0.00329 0.01344 3.12055 D25 3.09614 0.00040 0.02051 0.01421 0.03472 3.13086 D26 -0.06542 0.00056 0.02736 0.02467 0.05202 -0.01340 D27 0.01894 0.00016 0.01082 -0.00030 0.01052 0.02946 D28 3.14057 0.00033 0.01767 0.01016 0.02782 -3.11479 D29 0.02174 0.00008 0.00611 -0.00404 0.00208 0.02382 D30 -3.10546 -0.00032 -0.01759 -0.00577 -0.02336 -3.12882 D31 -3.11562 -0.00026 -0.01350 -0.00573 -0.01923 -3.13485 D32 0.04036 -0.00066 -0.03720 -0.00746 -0.04466 -0.00430 D33 -0.00152 0.00000 -0.00419 0.00510 0.00091 -0.00061 D34 3.11954 0.00017 0.01027 0.00199 0.01226 3.13180 D35 3.12563 0.00041 0.01960 0.00683 0.02644 -3.13111 D36 -0.03650 0.00058 0.03406 0.00373 0.03779 0.00129 D37 -0.00962 0.00000 0.00580 -0.00384 0.00196 -0.00766 D38 3.11571 0.00017 0.00663 0.00185 0.00847 3.12418 D39 -3.13067 -0.00017 -0.00867 -0.00073 -0.00939 -3.14006 D40 -0.00534 0.00000 -0.00783 0.00496 -0.00288 -0.00822 D41 0.00063 -0.00007 -0.00920 0.00144 -0.00776 -0.00713 D42 -3.12077 -0.00024 -0.01613 -0.00911 -0.02526 3.13716 D43 -3.12481 -0.00024 -0.01002 -0.00420 -0.01422 -3.13904 D44 0.03697 -0.00041 -0.01695 -0.01476 -0.03172 0.00525 D45 2.75174 0.00016 0.07542 -0.00201 0.07340 2.82515 D46 -0.40001 0.00041 0.08207 0.00023 0.08230 -0.31771 D47 -0.36210 0.00007 0.07093 -0.00231 0.06861 -0.29349 D48 2.76933 0.00031 0.07758 -0.00007 0.07751 2.84684 D49 -3.11435 -0.00006 -0.00723 -0.00018 -0.00742 -3.12176 D50 0.01222 0.00002 -0.00160 0.00027 -0.00133 0.01089 D51 0.03700 -0.00028 -0.01362 -0.00234 -0.01596 0.02104 D52 -3.11962 -0.00020 -0.00799 -0.00189 -0.00988 -3.12950 D53 3.11566 0.00007 0.00747 0.00042 0.00789 3.12355 D54 -0.06849 0.00038 0.02195 0.00276 0.02471 -0.04378 D55 -0.03607 0.00032 0.01411 0.00266 0.01677 -0.01930 D56 3.06296 0.00063 0.02859 0.00499 0.03359 3.09655 D57 -0.01464 0.00008 0.00475 0.00063 0.00537 -0.00927 D58 3.13116 0.00010 0.00377 0.00077 0.00454 3.13570 D59 -3.14108 0.00000 -0.00093 0.00017 -0.00076 3.14134 D60 0.00471 0.00002 -0.00191 0.00032 -0.00159 0.00312 D61 -0.00929 0.00010 0.00388 0.00080 0.00469 -0.00460 D62 -3.13408 -0.00007 -0.00140 -0.00049 -0.00188 -3.13597 D63 3.12809 0.00008 0.00487 0.00066 0.00553 3.13362 D64 0.00329 -0.00008 -0.00041 -0.00063 -0.00104 0.00225 D65 0.01015 -0.00006 -0.00338 -0.00049 -0.00387 0.00627 D66 -3.11311 -0.00022 -0.00903 -0.00188 -0.01091 -3.12402 D67 3.13498 0.00009 0.00188 0.00079 0.00267 3.13765 D68 0.01172 -0.00006 -0.00377 -0.00060 -0.00437 0.00735 D69 0.01289 -0.00015 -0.00575 -0.00125 -0.00700 0.00588 D70 -3.08620 -0.00044 -0.02024 -0.00362 -0.02386 -3.11006 D71 3.13617 0.00001 -0.00010 0.00014 0.00004 3.13621 D72 0.03708 -0.00028 -0.01459 -0.00222 -0.01682 0.02026 Item Value Threshold Converged? Maximum Force 0.002405 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.493159 0.001800 NO RMS Displacement 0.098232 0.001200 NO Predicted change in Energy=-2.616946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024041 -0.484012 -0.064036 2 6 0 0.065714 -0.954232 1.344617 3 6 0 1.399575 -0.865775 1.979670 4 6 0 1.740551 -0.656592 3.277559 5 6 0 0.960522 -0.466823 4.505127 6 6 0 1.573382 0.297374 5.519324 7 6 0 0.924223 0.542811 6.725901 8 6 0 -0.343964 0.004118 6.956591 9 6 0 -0.949135 -0.777097 5.970095 10 6 0 -0.309297 -1.019579 4.754399 11 1 0 -0.781040 -1.629156 3.994798 12 1 0 -1.929358 -1.212842 6.149819 13 1 0 -0.851840 0.185150 7.901100 14 1 0 1.410719 1.144892 7.489824 15 1 0 2.564581 0.714242 5.346594 16 1 0 2.814605 -0.544302 3.440858 17 1 0 2.229493 -0.886950 1.273826 18 8 0 -0.953952 -1.379603 1.906039 19 6 0 -1.135644 -0.504647 -0.755094 20 6 0 -1.338424 -0.066400 -2.134901 21 6 0 -2.485949 -0.502195 -2.820078 22 6 0 -2.712136 -0.130854 -4.144455 23 6 0 -1.799035 0.693363 -4.805236 24 6 0 -0.661959 1.147135 -4.129605 25 6 0 -0.433566 0.775419 -2.807087 26 1 0 0.439574 1.159751 -2.285100 27 1 0 0.043971 1.802582 -4.634444 28 1 0 -1.975549 0.988890 -5.836649 29 1 0 -3.602709 -0.482058 -4.660248 30 1 0 -3.198578 -1.144664 -2.305664 31 1 0 -2.002860 -0.909558 -0.231034 32 1 0 0.948432 -0.130449 -0.514878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485648 0.000000 3 C 2.492904 1.479967 0.000000 4 C 3.760645 2.574866 1.358138 0.000000 5 C 4.664176 3.320703 2.594198 1.466758 0.000000 6 C 5.846788 4.611698 3.729917 2.442029 1.410032 7 C 6.925889 5.651229 4.973609 3.741125 2.439778 8 C 7.047191 5.707935 5.344754 4.279838 2.816584 9 C 6.119127 4.738812 4.631177 3.807713 2.426766 10 C 4.859554 3.430964 3.262365 2.552390 1.407167 11 H 4.293442 2.862861 3.065710 2.796200 2.155108 12 H 6.554308 5.209333 5.347186 4.693349 3.407780 13 H 8.041041 6.717705 6.421577 5.367136 3.904147 14 H 7.850924 6.631661 5.865553 4.593180 3.421801 15 H 6.096317 5.004395 3.897419 2.615170 2.162403 16 H 4.480531 3.481188 2.059302 1.092184 2.139227 17 H 2.610796 2.165982 1.089691 2.075349 3.496870 18 O 2.374815 1.239295 2.410089 3.108723 3.354644 19 C 1.350132 2.460523 3.746556 4.955591 5.662620 20 C 2.513800 3.855761 5.006529 6.254849 7.038143 21 C 3.727753 4.905100 6.186038 7.420803 8.095556 22 C 4.925566 6.206796 7.412906 8.671166 9.403008 23 C 5.214287 6.634196 7.661394 8.926513 9.779777 24 C 4.433970 5.908669 6.754626 7.993220 8.932855 25 C 3.052851 4.525221 5.382096 6.618184 7.546861 26 H 2.794236 4.217055 4.817948 5.994566 7.001737 27 H 5.110532 6.584047 7.259772 8.457288 9.461608 28 H 6.284176 7.714471 8.713558 9.979269 10.848592 29 H 5.854783 7.052566 8.322175 9.570250 10.238526 30 H 3.980783 4.900655 6.291652 7.470314 8.009024 31 H 2.077812 2.600706 4.057794 5.136861 5.604361 32 H 1.087550 2.217101 2.639508 3.909842 5.031277 6 7 8 9 10 6 C 0.000000 7 C 1.391932 0.000000 8 C 2.414115 1.397035 0.000000 9 C 2.778628 2.413062 1.396317 0.000000 10 C 2.421561 2.801688 2.428746 1.395029 0.000000 11 H 3.402793 3.883849 3.410401 2.157790 1.082182 12 H 3.866195 3.399575 2.155306 1.087664 2.146892 13 H 3.401051 2.159494 1.087570 2.159668 3.412837 14 H 2.151189 1.087547 2.159773 3.401842 3.889209 15 H 1.089078 2.150035 3.399412 3.867692 3.408227 16 H 2.563021 3.942952 4.757910 4.540591 3.421994 17 H 4.456160 5.785591 6.301627 5.671921 4.310155 18 O 4.717573 5.518540 5.272082 4.108478 2.942508 19 C 6.881161 7.829783 7.768892 6.733289 5.594865 20 C 8.197445 9.165398 9.145991 8.145403 7.030654 21 C 9.309302 10.190536 10.021362 8.927738 7.897986 22 C 10.580060 11.482228 11.351638 10.287368 9.260295 23 C 10.868604 11.849300 11.871515 10.908361 9.825482 24 C 9.940859 10.987410 11.149500 10.285382 9.151204 25 C 8.578198 9.632006 9.794505 8.928328 7.772614 26 H 7.933364 9.045090 9.346565 8.592331 7.407080 27 H 10.378042 11.463826 11.736144 10.958890 9.810187 28 H 11.917686 12.900594 12.934405 11.982131 10.907825 29 H 11.446533 12.295847 12.075046 10.960507 9.988547 30 H 9.278013 10.070463 9.760015 8.583898 7.629422 31 H 6.878430 7.686100 7.432946 6.291413 5.266384 32 H 6.081545 7.272053 7.583617 6.787768 5.489783 11 12 13 14 15 11 H 0.000000 12 H 2.477109 0.000000 13 H 4.307657 2.486446 0.000000 14 H 4.971353 4.302399 2.491872 0.000000 15 H 4.302563 4.955231 4.298531 2.471900 0.000000 16 H 3.796369 5.503690 5.819680 4.606343 2.297450 17 H 4.125272 6.416974 7.386797 6.590706 4.389025 18 O 2.110709 4.357625 6.196745 6.568364 5.348054 19 C 4.894052 6.986368 8.688272 8.785421 7.239334 20 C 6.350283 8.384516 10.050938 10.082675 8.474410 21 C 7.114724 9.015202 10.866757 11.144101 9.678952 22 C 8.498323 10.380536 12.192455 12.408945 10.892105 23 C 9.158112 11.120424 12.751723 12.715144 11.049943 24 C 8.586495 10.622728 12.070598 11.802844 10.019796 25 C 7.222767 9.296060 10.732597 10.467295 8.687643 26 H 6.978899 9.076833 10.313888 9.823059 7.934539 27 H 9.323159 11.370451 12.671166 12.218774 10.351768 28 H 10.243944 12.187091 13.807045 13.750856 12.072827 29 H 9.175374 10.963198 12.876332 13.244081 11.815393 30 H 6.765727 8.550484 10.557160 11.065228 9.758412 31 H 4.457390 6.388479 8.285822 8.688206 7.389735 32 H 5.057112 7.339717 8.612159 8.118834 6.138591 16 17 18 19 20 16 H 0.000000 17 H 2.270636 0.000000 18 O 4.153964 3.282792 0.000000 19 C 5.762989 3.948015 2.807167 0.000000 20 C 6.968868 5.002275 4.266323 1.461864 0.000000 21 C 8.203472 6.256475 5.045100 2.467283 1.405773 22 C 9.394295 7.372187 6.423321 3.756703 2.435066 23 C 9.529719 7.461998 7.074783 4.275391 2.814266 24 C 8.500550 6.457171 6.549707 3.786831 2.430868 25 C 7.164432 5.148709 5.208500 2.518364 1.406863 26 H 6.428932 4.478700 5.094691 2.755441 2.165014 27 H 8.854083 6.849653 7.341667 4.665207 3.413478 28 H 10.553122 8.471128 8.161044 5.362676 3.901603 29 H 10.335072 8.330171 7.137060 4.619215 3.417183 30 H 8.339143 6.507159 4.778283 2.658869 2.156846 31 H 6.068292 4.491985 2.426567 1.091171 2.185658 32 H 4.393372 2.326558 3.322693 2.130986 2.803263 21 22 23 24 25 21 C 0.000000 22 C 1.393926 0.000000 23 C 2.417037 1.396324 0.000000 24 C 2.786053 2.415927 1.398330 0.000000 25 C 2.417591 2.793165 2.421537 1.392620 0.000000 26 H 3.406898 3.880224 3.402935 2.148425 1.087453 27 H 3.873554 3.402116 2.157824 1.087571 2.149963 28 H 3.403461 2.158682 1.087339 2.159760 3.406102 29 H 2.152623 1.087431 2.157748 3.403507 3.880583 30 H 1.088681 2.155362 3.403663 3.874731 3.403445 31 H 2.665046 4.052693 4.851209 4.607262 3.455124 32 H 4.152964 5.154957 5.160854 4.158345 2.825727 26 27 28 29 30 26 H 0.000000 27 H 2.467620 0.000000 28 H 4.298315 2.487137 0.000000 29 H 4.967586 4.303315 2.489027 0.000000 30 H 4.306611 4.962217 4.302988 2.479200 0.000000 31 H 3.803513 5.561946 5.918427 4.728659 2.406057 32 H 2.248831 4.639556 6.174450 6.166085 4.629604 31 32 31 H 0.000000 32 H 3.065567 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117097 0.524193 0.486137 2 6 0 -0.291027 0.152445 0.779633 3 6 0 -1.195799 1.304033 0.993024 4 6 0 -2.522825 1.435834 0.735791 5 6 0 -3.537807 0.527154 0.192199 6 6 0 -4.616326 1.133031 -0.484484 7 6 0 -5.636263 0.367340 -1.042086 8 6 0 -5.614788 -1.023295 -0.910256 9 6 0 -4.565899 -1.632374 -0.218477 10 6 0 -3.534876 -0.872767 0.334782 11 1 0 -2.726432 -1.349541 0.873504 12 1 0 -4.551778 -2.713285 -0.098290 13 1 0 -6.413886 -1.625716 -1.336094 14 1 0 -6.452563 0.854847 -1.570054 15 1 0 -4.640727 2.217238 -0.584442 16 1 0 -2.909943 2.442219 0.909561 17 1 0 -0.690440 2.209354 1.328333 18 8 0 -0.639579 -1.035587 0.833876 19 6 0 2.042266 -0.433564 0.263384 20 6 0 3.455632 -0.227529 -0.048054 21 6 0 4.348891 -1.298726 0.127505 22 6 0 5.709571 -1.145159 -0.133257 23 6 0 6.200782 0.081140 -0.585609 24 6 0 5.320122 1.149757 -0.780092 25 6 0 3.960751 0.998498 -0.518136 26 1 0 3.283442 1.829149 -0.702050 27 1 0 5.695053 2.102099 -1.147896 28 1 0 7.260905 0.202284 -0.794821 29 1 0 6.386528 -1.983432 0.013488 30 1 0 3.966830 -2.255306 0.479943 31 1 0 1.698004 -1.465774 0.345127 32 1 0 1.374640 1.580501 0.460657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4377460 0.1303182 0.1250869 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.3701652803 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.59D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006780 0.000344 -0.000943 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744829048 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10112394D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433733620 words. Actual scratch disk usage= 1419488756 words. GetIJB would need an additional 58467896 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175088426D+00 E2= -0.3121470607D+00 alpha-beta T2 = 0.6122833459D+00 E2= -0.1696398596D+01 beta-beta T2 = 0.1175088426D+00 E2= -0.3121470607D+00 ANorm= 0.1359154528D+01 E2 = -0.2320692718D+01 EUMP2 = -0.72906552176598D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.95D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.21D-04 Max=9.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.00D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.32D-05 Max=1.97D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.36D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.90D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.92D-09 Max=1.87D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.08D-09 Max=4.80D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.19D-10 Max=2.37D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.37D-10 Max=9.86D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.38D-11 Max=2.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.09D-11 Max=9.80D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180209 -0.000055879 -0.000094127 2 6 -0.000061947 0.000132245 -0.000074456 3 6 0.000017871 0.000002857 0.000153923 4 6 0.000023246 -0.000002093 -0.000155706 5 6 -0.000099224 0.000024963 0.000007074 6 6 0.000085550 -0.000092002 -0.000048679 7 6 -0.000032143 0.000179392 0.000048738 8 6 0.000007434 -0.000118457 0.000167565 9 6 -0.000103453 0.000000408 -0.000161717 10 6 0.000143358 0.000078738 0.000046683 11 1 -0.000045308 -0.000087921 -0.000081705 12 1 0.000053999 -0.000004603 -0.000000038 13 1 -0.000006737 0.000031630 -0.000043168 14 1 -0.000000329 -0.000044815 -0.000010692 15 1 -0.000034564 -0.000000580 -0.000018684 16 1 -0.000010163 -0.000023268 -0.000012335 17 1 0.000020017 -0.000048388 0.000003251 18 8 0.000003186 0.000029766 0.000174807 19 6 0.000042563 0.000068596 0.000014237 20 6 0.000109817 -0.000039977 0.000038080 21 6 -0.000087787 -0.000060013 0.000025158 22 6 -0.000073020 -0.000040989 -0.000029523 23 6 0.000009825 0.000031173 -0.000067795 24 6 0.000021360 0.000028095 -0.000062713 25 6 0.000025104 -0.000026997 0.000068498 26 1 0.000076108 -0.000001083 0.000162596 27 1 -0.000021882 -0.000026252 0.000043329 28 1 0.000000072 -0.000009389 0.000028804 29 1 0.000025284 0.000008346 0.000030848 30 1 0.000001594 0.000006211 -0.000013943 31 1 -0.000022202 -0.000045934 0.000012942 32 1 0.000112581 0.000106219 -0.000151249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180209 RMS 0.000072137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434027 RMS 0.000101104 Search for a local minimum. Step number 45 out of a maximum of 166 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 19 20 21 22 23 24 25 26 28 29 30 31 32 33 27 35 36 37 38 39 40 41 42 43 44 45 DE= -2.49D-04 DEPred=-2.62D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4090D-02 8.2913D-01 Trust test= 9.51D-01 RLast= 2.76D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00084 0.00125 0.00304 0.00323 0.00952 Eigenvalues --- 0.01043 0.01386 0.02096 0.02498 0.02656 Eigenvalues --- 0.02684 0.02753 0.02761 0.02767 0.02786 Eigenvalues --- 0.02800 0.02804 0.02823 0.02833 0.02839 Eigenvalues --- 0.02859 0.02865 0.02872 0.02875 0.02879 Eigenvalues --- 0.02884 0.02932 0.03192 0.04587 0.11770 Eigenvalues --- 0.15593 0.15716 0.15828 0.15915 0.15985 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16005 Eigenvalues --- 0.16014 0.16103 0.16175 0.17817 0.20855 Eigenvalues --- 0.21596 0.21928 0.22001 0.22063 0.22165 Eigenvalues --- 0.22351 0.23105 0.23890 0.24216 0.24970 Eigenvalues --- 0.25792 0.32839 0.33016 0.33105 0.33168 Eigenvalues --- 0.33180 0.33215 0.33226 0.33235 0.33256 Eigenvalues --- 0.33264 0.33338 0.33570 0.34372 0.34929 Eigenvalues --- 0.38374 0.46587 0.49050 0.50044 0.50230 Eigenvalues --- 0.50522 0.52601 0.53401 0.54117 0.55130 Eigenvalues --- 0.55405 0.55493 0.56290 0.56578 0.56845 Eigenvalues --- 0.56978 0.57197 0.58735 0.98449 1.06339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.26984588D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.23721 0.04045 0.59137 0.05306 0.07792 Iteration 1 RMS(Cart)= 0.02301827 RMS(Int)= 0.00013003 Iteration 2 RMS(Cart)= 0.00026094 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80747 -0.00002 0.00038 -0.00064 -0.00026 2.80721 R2 2.55138 -0.00022 -0.00038 -0.00019 -0.00057 2.55081 R3 2.05517 0.00019 0.00049 0.00055 0.00104 2.05621 R4 2.79673 -0.00003 0.00050 -0.00106 -0.00056 2.79617 R5 2.34193 0.00007 -0.00035 0.00046 0.00011 2.34203 R6 2.56651 -0.00026 -0.00055 0.00016 -0.00039 2.56612 R7 2.05922 0.00001 0.00008 -0.00004 0.00004 2.05926 R8 2.77177 -0.00007 0.00064 -0.00090 -0.00025 2.77152 R9 2.06393 -0.00001 0.00003 -0.00018 -0.00015 2.06378 R10 2.66457 -0.00003 -0.00043 0.00039 -0.00004 2.66453 R11 2.65916 -0.00011 -0.00042 -0.00005 -0.00047 2.65869 R12 2.63037 0.00011 0.00015 0.00028 0.00043 2.63080 R13 2.05806 -0.00003 -0.00002 -0.00012 -0.00014 2.05792 R14 2.64001 0.00009 0.00002 0.00050 0.00051 2.64053 R15 2.05517 -0.00003 -0.00001 -0.00012 -0.00013 2.05503 R16 2.63866 0.00008 0.00000 0.00017 0.00017 2.63883 R17 2.05521 -0.00003 0.00000 -0.00016 -0.00016 2.05505 R18 2.63622 -0.00007 0.00000 0.00001 0.00001 2.63623 R19 2.05539 -0.00005 -0.00010 -0.00010 -0.00020 2.05519 R20 2.04503 0.00013 -0.00005 0.00020 0.00015 2.04518 R21 2.76252 -0.00026 0.00026 -0.00082 -0.00056 2.76196 R22 2.06201 0.00004 0.00009 0.00002 0.00011 2.06212 R23 2.65653 0.00006 -0.00007 0.00011 0.00005 2.65657 R24 2.65859 -0.00011 -0.00033 -0.00014 -0.00048 2.65811 R25 2.63414 0.00002 -0.00004 0.00019 0.00015 2.63429 R26 2.05731 -0.00001 0.00001 -0.00007 -0.00005 2.05726 R27 2.63867 0.00010 0.00014 0.00037 0.00051 2.63918 R28 2.05495 -0.00004 -0.00004 -0.00013 -0.00016 2.05479 R29 2.64246 0.00008 -0.00006 0.00014 0.00008 2.64254 R30 2.05477 -0.00003 -0.00002 -0.00012 -0.00013 2.05464 R31 2.63167 0.00004 0.00011 0.00025 0.00037 2.63204 R32 2.05521 -0.00005 -0.00006 -0.00017 -0.00023 2.05498 R33 2.05499 0.00014 0.00032 0.00033 0.00065 2.05564 A1 2.09969 0.00004 -0.00001 0.00082 0.00081 2.10050 A2 2.06249 0.00008 0.00083 0.00105 0.00188 2.06437 A3 2.12100 -0.00012 -0.00084 -0.00187 -0.00270 2.11830 A4 1.99679 0.00008 -0.00019 0.00147 0.00128 1.99807 A5 2.11192 0.00012 0.00009 0.00010 0.00019 2.11211 A6 2.17448 -0.00021 0.00009 -0.00157 -0.00148 2.17300 A7 2.27253 -0.00033 -0.00180 -0.00133 -0.00313 2.26941 A8 1.99031 0.00017 0.00084 0.00115 0.00199 1.99230 A9 2.01617 0.00016 0.00084 0.00009 0.00094 2.01711 A10 2.32706 -0.00042 -0.00182 -0.00108 -0.00289 2.32417 A11 1.98844 0.00020 0.00092 0.00053 0.00146 1.98990 A12 1.96551 0.00023 0.00112 0.00030 0.00143 1.96693 A13 2.02746 0.00021 0.00107 -0.00065 0.00042 2.02788 A14 2.18625 -0.00028 -0.00150 0.00072 -0.00078 2.18548 A15 2.06883 0.00006 0.00030 -0.00015 0.00015 2.06898 A16 2.11338 -0.00004 -0.00024 0.00010 -0.00014 2.11324 A17 2.08169 0.00000 -0.00005 -0.00014 -0.00018 2.08151 A18 2.08799 0.00004 0.00025 0.00000 0.00026 2.08826 A19 2.09267 -0.00003 0.00001 -0.00017 -0.00017 2.09251 A20 2.09195 0.00001 0.00004 -0.00005 0.00000 2.09195 A21 2.09851 0.00001 -0.00009 0.00021 0.00013 2.09864 A22 2.08576 -0.00002 0.00004 -0.00014 -0.00009 2.08567 A23 2.09802 0.00001 -0.00004 0.00004 0.00001 2.09803 A24 2.09937 0.00001 0.00000 0.00009 0.00010 2.09947 A25 2.11080 -0.00001 -0.00020 0.00019 -0.00001 2.11080 A26 2.09208 0.00001 -0.00002 0.00014 0.00012 2.09220 A27 2.08026 0.00000 0.00021 -0.00035 -0.00013 2.08013 A28 2.09437 0.00004 0.00005 0.00006 0.00011 2.09448 A29 2.08323 -0.00002 0.00046 -0.00048 -0.00001 2.08321 A30 2.10558 -0.00002 -0.00053 0.00041 -0.00011 2.10547 A31 2.21140 -0.00043 -0.00261 -0.00321 -0.00582 2.20558 A32 2.02918 0.00021 0.00146 0.00122 0.00268 2.03186 A33 2.04240 0.00022 0.00113 0.00195 0.00308 2.04548 A34 2.07184 0.00022 0.00098 0.00160 0.00258 2.07441 A35 2.14258 -0.00036 -0.00160 -0.00218 -0.00378 2.13880 A36 2.06876 0.00014 0.00062 0.00058 0.00120 2.06997 A37 2.10942 -0.00008 -0.00041 -0.00050 -0.00091 2.10851 A38 2.07942 0.00005 0.00031 0.00034 0.00065 2.08006 A39 2.09431 0.00003 0.00010 0.00016 0.00026 2.09457 A40 2.09527 -0.00002 -0.00001 0.00007 0.00006 2.09533 A41 2.09152 -0.00001 0.00004 -0.00020 -0.00016 2.09136 A42 2.09639 0.00002 -0.00003 0.00013 0.00010 2.09649 A43 2.08824 0.00002 0.00017 0.00018 0.00035 2.08859 A44 2.09805 -0.00001 -0.00016 -0.00017 -0.00033 2.09772 A45 2.09685 0.00000 -0.00001 -0.00002 -0.00003 2.09682 A46 2.10086 -0.00001 -0.00009 -0.00022 -0.00031 2.10056 A47 2.09336 0.00003 0.00012 0.00032 0.00044 2.09381 A48 2.08890 -0.00002 -0.00004 -0.00011 -0.00015 2.08875 A49 2.10363 -0.00005 -0.00029 -0.00013 -0.00042 2.10320 A50 2.09272 -0.00009 -0.00060 -0.00103 -0.00162 2.09110 A51 2.08655 0.00014 0.00088 0.00114 0.00202 2.08857 D1 -3.13448 -0.00007 -0.02039 0.00380 -0.01658 3.13212 D2 0.00817 -0.00004 -0.01918 0.00356 -0.01562 -0.00745 D3 0.01078 -0.00006 -0.01754 0.00385 -0.01369 -0.00291 D4 -3.12976 -0.00003 -0.01633 0.00360 -0.01272 3.14070 D5 3.13101 0.00000 0.00148 -0.00058 0.00089 3.13190 D6 -0.03339 -0.00002 0.00086 -0.00273 -0.00187 -0.03526 D7 -0.01438 -0.00001 -0.00147 -0.00062 -0.00209 -0.01646 D8 3.10441 -0.00003 -0.00208 -0.00277 -0.00485 3.09956 D9 2.60479 0.00009 0.01276 -0.00885 0.00391 2.60870 D10 -0.43283 0.00005 0.01400 -0.00780 0.00619 -0.42663 D11 -0.53790 0.00006 0.01150 -0.00859 0.00291 -0.53499 D12 2.70766 0.00002 0.01274 -0.00755 0.00519 2.71286 D13 0.01961 0.00006 0.00598 -0.00129 0.00469 0.02431 D14 -3.04433 0.00000 0.00159 0.00313 0.00472 -3.03962 D15 3.05598 0.00010 0.00472 -0.00229 0.00243 3.05841 D16 -0.00796 0.00005 0.00033 0.00212 0.00245 -0.00551 D17 -2.65594 -0.00002 0.01082 0.00600 0.01682 -2.63912 D18 0.52500 -0.00001 0.01384 0.00874 0.02257 0.54757 D19 0.40877 0.00004 0.01516 0.00164 0.01680 0.42557 D20 -2.69348 0.00004 0.01818 0.00437 0.02256 -2.67092 D21 3.14011 0.00000 0.00189 -0.00141 0.00048 3.14058 D22 0.01553 0.00002 0.00306 0.00066 0.00371 0.01923 D23 -0.03805 -0.00001 -0.00097 -0.00393 -0.00490 -0.04295 D24 3.12055 0.00001 0.00020 -0.00187 -0.00167 3.11889 D25 3.13086 0.00001 -0.00246 -0.00020 -0.00266 3.12820 D26 -0.01340 0.00001 -0.00473 -0.00132 -0.00605 -0.01945 D27 0.02946 0.00001 0.00061 0.00261 0.00322 0.03268 D28 -3.11479 0.00001 -0.00166 0.00149 -0.00017 -3.11497 D29 0.02382 0.00003 0.00149 0.00358 0.00507 0.02889 D30 -3.12882 0.00000 -0.00033 0.00171 0.00138 -3.12744 D31 -3.13485 0.00001 0.00031 0.00151 0.00182 -3.13303 D32 -0.00430 -0.00002 -0.00151 -0.00036 -0.00187 -0.00617 D33 -0.00061 -0.00004 -0.00163 -0.00186 -0.00350 -0.00410 D34 3.13180 0.00000 0.00071 -0.00191 -0.00120 3.13060 D35 -3.13111 0.00000 0.00019 0.00002 0.00021 -3.13090 D36 0.00129 0.00003 0.00254 -0.00003 0.00251 0.00380 D37 -0.00766 0.00003 0.00129 0.00059 0.00188 -0.00578 D38 3.12418 0.00000 0.00068 -0.00120 -0.00051 3.12367 D39 -3.14006 -0.00001 -0.00105 0.00063 -0.00042 -3.14048 D40 -0.00822 -0.00003 -0.00166 -0.00115 -0.00281 -0.01103 D41 -0.00713 -0.00001 -0.00078 -0.00100 -0.00178 -0.00891 D42 3.13716 -0.00002 0.00152 0.00014 0.00166 3.13882 D43 -3.13904 0.00001 -0.00017 0.00078 0.00060 -3.13844 D44 0.00525 0.00001 0.00212 0.00191 0.00404 0.00929 D45 2.82515 -0.00001 -0.01268 -0.01275 -0.02543 2.79972 D46 -0.31771 -0.00001 -0.01269 -0.01291 -0.02560 -0.34331 D47 -0.29349 0.00001 -0.01207 -0.01057 -0.02264 -0.31613 D48 2.84684 0.00001 -0.01207 -0.01074 -0.02281 2.82403 D49 -3.12176 0.00000 0.00009 0.00076 0.00085 -3.12091 D50 0.01089 0.00000 0.00035 0.00028 0.00063 0.01152 D51 0.02104 0.00000 0.00010 0.00092 0.00102 0.02206 D52 -3.12950 0.00000 0.00036 0.00044 0.00080 -3.12870 D53 3.12355 0.00000 -0.00002 -0.00069 -0.00071 3.12284 D54 -0.04378 0.00000 -0.00018 -0.00155 -0.00173 -0.04551 D55 -0.01930 0.00000 -0.00002 -0.00086 -0.00088 -0.02018 D56 3.09655 0.00000 -0.00018 -0.00172 -0.00190 3.09465 D57 -0.00927 0.00000 -0.00010 -0.00043 -0.00053 -0.00980 D58 3.13570 0.00000 -0.00013 -0.00028 -0.00041 3.13528 D59 3.14134 0.00000 -0.00037 0.00005 -0.00032 3.14103 D60 0.00312 0.00000 -0.00040 0.00020 -0.00020 0.00293 D61 -0.00460 0.00000 0.00005 -0.00014 -0.00010 -0.00469 D62 -3.13597 0.00000 0.00041 0.00023 0.00064 -3.13533 D63 3.13362 0.00000 0.00008 -0.00029 -0.00022 3.13340 D64 0.00225 0.00000 0.00044 0.00008 0.00051 0.00276 D65 0.00627 0.00000 0.00003 0.00021 0.00024 0.00651 D66 -3.12402 0.00000 0.00057 0.00073 0.00131 -3.12272 D67 3.13765 0.00000 -0.00033 -0.00016 -0.00049 3.13715 D68 0.00735 0.00000 0.00021 0.00036 0.00057 0.00793 D69 0.00588 0.00000 -0.00004 0.00029 0.00025 0.00613 D70 -3.11006 0.00001 0.00014 0.00119 0.00132 -3.10874 D71 3.13621 0.00000 -0.00059 -0.00022 -0.00081 3.13540 D72 0.02026 0.00000 -0.00041 0.00067 0.00026 0.02052 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.064783 0.001800 NO RMS Displacement 0.022993 0.001200 NO Predicted change in Energy=-9.494791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006732 -0.478780 -0.060053 2 6 0 0.049208 -0.942710 1.350516 3 6 0 1.388275 -0.879144 1.976838 4 6 0 1.737321 -0.674730 3.273127 5 6 0 0.961451 -0.474124 4.501446 6 6 0 1.576989 0.299322 5.506942 7 6 0 0.931337 0.554623 6.713619 8 6 0 -0.333274 0.011636 6.955259 9 6 0 -0.939854 -0.780085 5.977920 10 6 0 -0.304223 -1.030701 4.761660 11 1 0 -0.777783 -1.647154 4.008656 12 1 0 -1.916713 -1.219506 6.166178 13 1 0 -0.837890 0.199321 7.900119 14 1 0 1.419154 1.164712 7.470213 15 1 0 2.565918 0.717907 5.326011 16 1 0 2.813177 -0.577486 3.433660 17 1 0 2.214516 -0.914695 1.267234 18 8 0 -0.974480 -1.345321 1.921444 19 6 0 -1.153744 -0.496668 -0.749263 20 6 0 -1.347768 -0.062544 -2.131316 21 6 0 -2.478799 -0.515883 -2.832400 22 6 0 -2.691196 -0.147109 -4.159857 23 6 0 -1.781340 0.691977 -4.806823 24 6 0 -0.661487 1.163400 -4.114626 25 6 0 -0.446616 0.794203 -2.788936 26 1 0 0.411548 1.191876 -2.251613 27 1 0 0.040750 1.831107 -4.608158 28 1 0 -1.947861 0.985710 -5.840333 29 1 0 -3.568471 -0.511807 -4.688727 30 1 0 -3.188769 -1.169566 -2.328608 31 1 0 -2.023538 -0.896145 -0.225187 32 1 0 0.931821 -0.133695 -0.517312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485510 0.000000 3 C 2.493567 1.479669 0.000000 4 C 3.760774 2.572542 1.357933 0.000000 5 C 4.660341 3.313626 2.592270 1.466624 0.000000 6 C 5.836316 4.599200 3.726396 2.442215 1.410010 7 C 6.914148 5.637644 4.970067 3.741377 2.439864 8 C 7.040647 5.698264 5.342461 4.279785 2.816642 9 C 6.119144 4.734719 4.630189 3.807135 2.426634 10 C 4.863150 3.430534 3.262323 2.551539 1.406919 11 H 4.305224 2.871561 3.067561 2.795060 2.154942 12 H 6.558526 5.208844 5.346901 4.692386 3.407455 13 H 8.033526 6.707345 6.419046 5.367004 3.904118 14 H 7.835873 6.615789 5.861353 4.593507 3.421820 15 H 6.082037 4.989593 3.892861 2.615405 2.162212 16 H 4.482399 3.480287 2.060017 1.092104 2.140033 17 H 2.612666 2.167090 1.089714 2.075790 3.496341 18 O 2.374868 1.239351 2.408942 3.103322 3.341141 19 C 1.349828 2.460715 3.746969 4.956772 5.660787 20 C 2.509592 3.853491 5.002969 6.253044 7.035298 21 C 3.723593 4.906096 6.181827 7.421480 8.100762 22 C 4.919066 6.205401 7.405200 8.668299 9.405686 23 C 5.205737 6.628418 7.650682 8.918209 9.773769 24 C 4.425250 5.899878 6.743845 7.981973 8.919199 25 C 3.045130 4.516389 5.373967 6.608779 7.532661 26 H 2.785301 4.202747 4.808630 5.980355 6.977231 27 H 5.101176 6.572666 7.247307 8.442289 9.441751 28 H 6.275094 7.708139 8.701474 9.969593 10.841937 29 H 5.848743 7.053066 8.314688 9.569175 10.246019 30 H 3.979290 4.906313 6.290512 7.476006 8.022319 31 H 2.079293 2.604090 4.060748 5.141137 5.606185 32 H 1.088099 2.218624 2.642883 3.912670 5.030378 6 7 8 9 10 6 C 0.000000 7 C 1.392162 0.000000 8 C 2.414434 1.397307 0.000000 9 C 2.778748 2.413309 1.396407 0.000000 10 C 2.421439 2.801786 2.428824 1.395035 0.000000 11 H 3.402731 3.884036 3.410519 2.157794 1.082260 12 H 3.866185 3.399796 2.155374 1.087558 2.146727 13 H 3.401314 2.159673 1.087485 2.159741 3.412870 14 H 2.151335 1.087477 2.160038 3.402072 3.889232 15 H 1.089004 2.150342 3.399792 3.867740 3.407907 16 H 2.568161 3.947293 4.759084 4.538673 3.418651 17 H 4.455940 5.785201 6.301027 5.670867 4.309120 18 O 4.697940 5.496077 5.252787 4.095814 2.935142 19 C 6.872453 7.819679 7.764741 6.736547 5.601531 20 C 8.187072 9.154676 9.143334 8.151134 7.038426 21 C 9.309060 10.193207 10.033933 8.947619 7.916032 22 C 10.576564 11.482493 11.363573 10.307394 9.277491 23 C 10.853861 11.836302 11.870397 10.917222 9.833888 24 C 9.916248 10.961687 11.134480 10.281737 9.150419 25 C 8.553449 9.604931 9.776227 8.920731 7.769302 26 H 7.896207 9.002869 9.312047 8.569722 7.391764 27 H 10.345127 11.428263 11.711661 10.947373 9.803186 28 H 11.901948 12.887099 12.933789 11.991882 10.916488 29 H 11.449252 12.304432 12.096401 10.989039 10.011713 30 H 9.287945 10.085136 9.784645 8.614390 7.655833 31 H 6.873881 7.680042 7.432352 6.298125 5.276627 32 H 6.074158 7.263618 7.580298 6.790364 5.495450 11 12 13 14 15 11 H 0.000000 12 H 2.476881 0.000000 13 H 4.307733 2.486661 0.000000 14 H 4.971468 4.302674 2.492197 0.000000 15 H 4.302240 4.955142 4.298939 2.472308 0.000000 16 H 3.790752 5.500063 5.820909 4.612192 2.306550 17 H 4.123802 6.415575 7.386025 6.590408 4.388911 18 O 2.118077 4.349873 6.176498 6.543591 5.327514 19 C 4.909456 6.994851 8.683086 8.771532 7.226343 20 C 6.366721 8.397063 10.047798 10.067342 8.458000 21 C 7.139557 9.043529 10.880765 11.142812 9.671146 22 C 8.522669 10.410420 12.206464 12.404611 10.879669 23 C 9.175583 11.139068 12.751438 12.696151 11.026044 24 C 8.596537 10.627735 12.054653 11.770198 9.987003 25 C 7.230294 9.295713 10.712744 10.434008 8.656417 26 H 6.976071 9.060616 10.276377 9.773940 7.892170 27 H 9.328332 11.367683 12.644830 12.175021 10.310354 28 H 10.261757 12.207385 13.807624 13.730967 12.047123 29 H 9.204425 11.002641 12.901195 13.248658 11.808383 30 H 6.797195 8.589645 10.584297 11.076944 9.760746 31 H 4.476756 6.400430 8.284105 8.678619 7.381332 32 H 5.069289 7.345895 8.607899 8.107029 6.126984 16 17 18 19 20 16 H 0.000000 17 H 2.272774 0.000000 18 O 4.150025 3.283767 0.000000 19 C 5.765400 3.947934 2.808028 0.000000 20 C 6.967609 4.996616 4.267286 1.461568 0.000000 21 C 8.201969 6.244458 5.054698 2.468926 1.405797 22 C 9.388548 7.355849 6.431566 3.757406 2.434528 23 C 9.519804 7.445967 7.076099 4.274406 2.813471 24 C 8.490029 6.446262 6.544141 3.784681 2.430522 25 C 7.157407 5.143391 5.200373 2.515282 1.406611 26 H 6.420342 4.480025 5.076696 2.749250 2.164077 27 H 8.840730 6.839951 7.331855 4.662234 3.413010 28 H 10.541253 8.453073 8.162497 5.361629 3.900738 29 H 10.329710 8.311362 7.149678 4.620662 3.416682 30 H 8.341321 6.495423 4.795509 2.662414 2.157245 31 H 6.073097 4.493191 2.431112 1.091228 2.187439 32 H 4.398481 2.332354 3.324087 2.129585 2.794028 21 22 23 24 25 21 C 0.000000 22 C 1.394005 0.000000 23 C 2.417379 1.396592 0.000000 24 C 2.786883 2.416444 1.398373 0.000000 25 C 2.418260 2.793498 2.421529 1.392813 0.000000 26 H 3.407030 3.880888 3.404079 2.150123 1.087798 27 H 3.874249 3.402623 2.158031 1.087448 2.149945 28 H 3.403578 2.158664 1.087268 2.159722 3.406088 29 H 2.152523 1.087345 2.157980 3.403890 3.880831 30 H 1.088653 2.155567 3.404078 3.875531 3.404070 31 H 2.673840 4.060597 4.855119 4.607022 3.452068 32 H 4.139809 5.137564 5.142263 4.142674 2.814490 26 27 28 29 30 26 H 0.000000 27 H 2.469699 0.000000 28 H 4.299794 2.487473 0.000000 29 H 4.968160 4.303744 2.489002 0.000000 30 H 4.306345 4.962880 4.303171 2.479311 0.000000 31 H 3.794190 5.559643 5.922582 4.738959 2.420104 32 H 2.244019 4.624876 6.154688 6.147869 4.618774 31 32 31 H 0.000000 32 H 3.066075 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.117726 0.505448 0.482809 2 6 0 -0.292097 0.133393 0.766909 3 6 0 -1.190948 1.281920 1.016653 4 6 0 -2.518430 1.422350 0.767549 5 6 0 -3.534381 0.525575 0.206636 6 6 0 -4.604443 1.144419 -0.471692 7 6 0 -5.624628 0.389970 -1.044530 8 6 0 -5.614831 -1.001855 -0.921265 9 6 0 -4.575192 -1.623324 -0.226368 10 6 0 -3.543218 -0.874953 0.340283 11 1 0 -2.741225 -1.361545 0.880028 12 1 0 -4.570318 -2.704879 -0.112351 13 1 0 -6.414563 -1.595471 -1.357926 14 1 0 -6.433591 0.887220 -1.574556 15 1 0 -4.620272 2.229447 -0.563315 16 1 0 -2.904131 2.424744 0.965374 17 1 0 -0.681980 2.177119 1.373087 18 8 0 -0.647725 -1.053675 0.786643 19 6 0 2.041457 -0.450526 0.248562 20 6 0 3.454886 -0.234374 -0.054222 21 6 0 4.359052 -1.294030 0.135197 22 6 0 5.719594 -1.125467 -0.117314 23 6 0 6.198910 0.103701 -0.575430 24 6 0 5.306867 1.160171 -0.784184 25 6 0 3.947484 0.994123 -0.530347 26 1 0 3.259258 1.813556 -0.725743 27 1 0 5.672295 2.113903 -1.157549 28 1 0 7.258807 0.235888 -0.778648 29 1 0 6.405627 -1.954235 0.040238 30 1 0 3.986113 -2.252637 0.491783 31 1 0 1.698062 -1.484169 0.315196 32 1 0 1.380872 1.561224 0.475762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4438725 0.1304035 0.1252284 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.7406622451 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005476 -0.000009 0.000038 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744731873 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10136466D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433543202 words. Actual scratch disk usage= 1419340322 words. GetIJB would need an additional 58468904 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175106988D+00 E2= -0.3121628619D+00 alpha-beta T2 = 0.6123097246D+00 E2= -0.1696471114D+01 beta-beta T2 = 0.1175106988D+00 E2= -0.3121628619D+00 ANorm= 0.1359165598D+01 E2 = -0.2320796838D+01 EUMP2 = -0.72906552871123D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=6.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.51D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.77D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.95D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.95D-09 Max=1.85D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.10D-09 Max=5.42D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.37D-10 Max=2.62D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.45D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.64D-11 Max=2.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.19D-11 Max=9.67D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193512 0.000049569 0.000077626 2 6 -0.000113742 -0.000140881 0.000010559 3 6 0.000208406 0.000078993 0.000108121 4 6 -0.000003196 -0.000018519 -0.000284364 5 6 0.000040322 0.000062851 0.000324107 6 6 -0.000133424 0.000034670 0.000069803 7 6 -0.000071868 -0.000094032 -0.000085183 8 6 0.000146415 -0.000037349 -0.000067303 9 6 -0.000002799 0.000006386 -0.000017720 10 6 0.000024546 0.000046630 -0.000106213 11 1 -0.000012354 -0.000018591 0.000046850 12 1 -0.000020810 0.000001039 0.000023257 13 1 -0.000035729 0.000040890 -0.000001001 14 1 0.000011342 -0.000018790 0.000025613 15 1 0.000012577 0.000036217 -0.000012495 16 1 0.000042060 -0.000051643 0.000008842 17 1 -0.000038670 0.000006163 -0.000029198 18 8 -0.000028381 0.000062458 -0.000048055 19 6 -0.000067601 -0.000126758 -0.000036321 20 6 -0.000091418 -0.000038320 -0.000036806 21 6 0.000030507 0.000096870 -0.000028421 22 6 0.000094274 0.000029731 0.000033243 23 6 -0.000032306 -0.000028565 0.000058781 24 6 -0.000008002 -0.000039594 0.000089551 25 6 0.000043917 0.000055620 -0.000122481 26 1 -0.000122196 0.000026963 -0.000115201 27 1 0.000012373 0.000012476 -0.000048807 28 1 0.000006576 0.000004793 -0.000020643 29 1 -0.000015812 0.000008758 -0.000024776 30 1 0.000012178 -0.000006731 0.000013623 31 1 0.000032777 0.000043110 0.000007373 32 1 -0.000113475 -0.000084415 0.000187640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324107 RMS 0.000080623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329694 RMS 0.000071759 Search for a local minimum. Step number 46 out of a maximum of 166 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 23 24 25 26 28 29 30 31 32 33 27 35 36 37 38 39 40 41 42 43 44 45 46 DE= -6.95D-06 DEPred=-9.49D-06 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 1.4142D-01 2.1828D-01 Trust test= 7.31D-01 RLast= 7.28D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00160 0.00316 0.00340 0.00878 Eigenvalues --- 0.01096 0.01784 0.01995 0.02546 0.02667 Eigenvalues --- 0.02737 0.02754 0.02766 0.02769 0.02786 Eigenvalues --- 0.02798 0.02807 0.02821 0.02835 0.02838 Eigenvalues --- 0.02859 0.02865 0.02870 0.02872 0.02876 Eigenvalues --- 0.02885 0.02915 0.03195 0.04707 0.15417 Eigenvalues --- 0.15541 0.15783 0.15851 0.15945 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.16002 0.16010 Eigenvalues --- 0.16066 0.16085 0.16181 0.19661 0.21374 Eigenvalues --- 0.21399 0.21935 0.22001 0.22097 0.22157 Eigenvalues --- 0.22387 0.23050 0.23893 0.24264 0.24967 Eigenvalues --- 0.26107 0.32995 0.33022 0.33164 0.33180 Eigenvalues --- 0.33213 0.33224 0.33234 0.33249 0.33262 Eigenvalues --- 0.33327 0.33495 0.33590 0.34542 0.34886 Eigenvalues --- 0.38500 0.47174 0.49122 0.49979 0.50244 Eigenvalues --- 0.50706 0.52831 0.53579 0.54398 0.55211 Eigenvalues --- 0.55451 0.56261 0.56503 0.56724 0.56927 Eigenvalues --- 0.57039 0.57310 0.58949 0.99038 1.08250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-1.60209442D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51147 0.19070 0.02491 0.29923 -0.02632 Iteration 1 RMS(Cart)= 0.01036730 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00004527 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80721 -0.00003 0.00029 -0.00034 -0.00005 2.80715 R2 2.55081 0.00021 0.00013 0.00015 0.00028 2.55109 R3 2.05621 -0.00020 -0.00034 -0.00017 -0.00051 2.05570 R4 2.79617 0.00016 0.00056 0.00011 0.00067 2.79684 R5 2.34203 -0.00002 -0.00022 0.00013 -0.00009 2.34195 R6 2.56612 -0.00007 -0.00013 -0.00025 -0.00039 2.56573 R7 2.05926 -0.00001 0.00003 -0.00005 -0.00002 2.05924 R8 2.77152 0.00020 0.00058 0.00021 0.00078 2.77230 R9 2.06378 0.00004 0.00010 0.00000 0.00010 2.06388 R10 2.66453 -0.00005 -0.00020 -0.00009 -0.00029 2.66424 R11 2.65869 -0.00002 0.00000 -0.00022 -0.00021 2.65848 R12 2.63080 -0.00010 -0.00017 0.00007 -0.00010 2.63071 R13 2.05792 0.00003 0.00007 -0.00001 0.00007 2.05799 R14 2.64053 -0.00011 -0.00025 0.00006 -0.00019 2.64034 R15 2.05503 0.00001 0.00007 -0.00007 0.00000 2.05504 R16 2.63883 -0.00006 -0.00012 0.00005 -0.00007 2.63876 R17 2.05505 0.00002 0.00009 -0.00005 0.00004 2.05509 R18 2.63623 -0.00004 0.00002 -0.00002 0.00000 2.63623 R19 2.05519 0.00002 0.00007 -0.00006 0.00001 2.05519 R20 2.04518 -0.00002 -0.00012 0.00008 -0.00004 2.04513 R21 2.76196 0.00024 0.00046 -0.00029 0.00017 2.76213 R22 2.06212 -0.00004 -0.00002 -0.00004 -0.00006 2.06206 R23 2.65657 -0.00006 -0.00007 0.00009 0.00002 2.65659 R24 2.65811 0.00013 0.00006 0.00021 0.00027 2.65838 R25 2.63429 -0.00003 -0.00010 0.00005 -0.00005 2.63424 R26 2.05726 0.00000 0.00003 -0.00005 -0.00001 2.05724 R27 2.63918 -0.00010 -0.00018 -0.00002 -0.00021 2.63897 R28 2.05479 0.00002 0.00008 -0.00006 0.00002 2.05480 R29 2.64254 -0.00007 -0.00010 0.00010 0.00000 2.64254 R30 2.05464 0.00002 0.00007 -0.00005 0.00002 2.05466 R31 2.63204 -0.00006 -0.00011 -0.00005 -0.00017 2.63187 R32 2.05498 0.00004 0.00010 -0.00003 0.00007 2.05505 R33 2.05564 -0.00014 -0.00020 -0.00015 -0.00035 2.05529 A1 2.10050 0.00000 -0.00026 0.00001 -0.00025 2.10025 A2 2.06437 -0.00012 -0.00056 -0.00051 -0.00107 2.06330 A3 2.11830 0.00013 0.00082 0.00049 0.00131 2.11961 A4 1.99807 -0.00009 -0.00063 0.00019 -0.00045 1.99763 A5 2.11211 -0.00003 0.00000 0.00021 0.00021 2.11232 A6 2.17300 0.00012 0.00063 -0.00040 0.00023 2.17324 A7 2.26941 -0.00004 0.00057 -0.00142 -0.00084 2.26856 A8 1.99230 -0.00003 -0.00059 0.00057 -0.00002 1.99228 A9 2.01711 0.00007 0.00009 0.00075 0.00084 2.01795 A10 2.32417 -0.00010 0.00034 -0.00200 -0.00166 2.32251 A11 1.98990 0.00005 -0.00014 0.00104 0.00090 1.99080 A12 1.96693 0.00006 -0.00012 0.00096 0.00084 1.96778 A13 2.02788 0.00020 0.00018 0.00126 0.00144 2.02932 A14 2.18548 -0.00021 -0.00023 -0.00156 -0.00179 2.18369 A15 2.06898 0.00001 0.00012 0.00023 0.00035 2.06933 A16 2.11324 -0.00003 -0.00008 -0.00025 -0.00033 2.11291 A17 2.08151 0.00002 0.00009 0.00001 0.00010 2.08161 A18 2.08826 0.00001 0.00001 0.00023 0.00024 2.08850 A19 2.09251 0.00003 0.00011 0.00002 0.00013 2.09263 A20 2.09195 -0.00001 0.00002 -0.00002 0.00000 2.09195 A21 2.09864 -0.00002 -0.00012 -0.00002 -0.00013 2.09851 A22 2.08567 0.00003 0.00007 0.00012 0.00020 2.08586 A23 2.09803 -0.00001 -0.00002 -0.00005 -0.00007 2.09796 A24 2.09947 -0.00002 -0.00006 -0.00007 -0.00012 2.09935 A25 2.11080 -0.00004 -0.00010 -0.00022 -0.00032 2.11048 A26 2.09220 0.00000 -0.00007 0.00007 0.00001 2.09221 A27 2.08013 0.00004 0.00017 0.00014 0.00031 2.08044 A28 2.09448 0.00000 -0.00005 0.00007 0.00002 2.09450 A29 2.08321 0.00004 0.00024 0.00013 0.00037 2.08358 A30 2.10547 -0.00004 -0.00018 -0.00020 -0.00038 2.10509 A31 2.20558 0.00033 0.00136 0.00108 0.00244 2.20802 A32 2.03186 -0.00018 -0.00053 -0.00074 -0.00127 2.03059 A33 2.04548 -0.00015 -0.00082 -0.00034 -0.00116 2.04432 A34 2.07441 -0.00015 -0.00068 -0.00028 -0.00096 2.07345 A35 2.13880 0.00028 0.00095 0.00056 0.00151 2.14032 A36 2.06997 -0.00013 -0.00028 -0.00028 -0.00055 2.06941 A37 2.10851 0.00006 0.00021 0.00017 0.00038 2.10889 A38 2.08006 -0.00005 -0.00016 -0.00018 -0.00034 2.07972 A39 2.09457 -0.00001 -0.00005 0.00001 -0.00003 2.09454 A40 2.09533 0.00003 -0.00001 0.00002 0.00001 2.09534 A41 2.09136 0.00001 0.00011 -0.00003 0.00007 2.09143 A42 2.09649 -0.00003 -0.00010 0.00002 -0.00008 2.09641 A43 2.08859 -0.00001 -0.00008 -0.00009 -0.00017 2.08842 A44 2.09772 0.00001 0.00009 0.00010 0.00018 2.09790 A45 2.09682 0.00000 -0.00001 -0.00001 -0.00001 2.09681 A46 2.10056 0.00001 0.00008 0.00004 0.00013 2.10069 A47 2.09381 -0.00004 -0.00018 -0.00005 -0.00023 2.09357 A48 2.08875 0.00003 0.00010 0.00001 0.00011 2.08886 A49 2.10320 0.00004 0.00008 0.00013 0.00020 2.10341 A50 2.09110 0.00005 0.00043 0.00012 0.00055 2.09165 A51 2.08857 -0.00010 -0.00051 -0.00026 -0.00076 2.08781 D1 3.13212 0.00001 -0.00241 0.00086 -0.00155 3.13056 D2 -0.00745 -0.00002 -0.00201 -0.00010 -0.00211 -0.00956 D3 -0.00291 0.00001 -0.00226 0.00127 -0.00099 -0.00390 D4 3.14070 -0.00001 -0.00186 0.00031 -0.00155 3.13916 D5 3.13190 0.00000 0.00031 0.00002 0.00033 3.13223 D6 -0.03526 0.00002 0.00128 -0.00035 0.00093 -0.03433 D7 -0.01646 -0.00001 0.00015 -0.00041 -0.00026 -0.01672 D8 3.09956 0.00001 0.00112 -0.00078 0.00034 3.09991 D9 2.60870 0.00001 0.00295 -0.00532 -0.00237 2.60634 D10 -0.42663 0.00000 0.00201 -0.00418 -0.00217 -0.42880 D11 -0.53499 0.00004 0.00254 -0.00433 -0.00179 -0.53678 D12 2.71286 0.00002 0.00160 -0.00319 -0.00159 2.71127 D13 0.02431 0.00001 -0.00100 0.00264 0.00164 0.02595 D14 -3.03962 -0.00003 -0.00238 0.00254 0.00016 -3.03946 D15 3.05841 0.00002 -0.00008 0.00147 0.00140 3.05981 D16 -0.00551 -0.00002 -0.00146 0.00137 -0.00009 -0.00560 D17 -2.63912 -0.00001 -0.00058 0.00987 0.00929 -2.62983 D18 0.54757 -0.00003 -0.00266 0.01183 0.00917 0.55673 D19 0.42557 0.00003 0.00078 0.00998 0.01076 0.43633 D20 -2.67092 0.00002 -0.00129 0.01193 0.01064 -2.66028 D21 3.14058 0.00002 0.00051 0.00071 0.00122 -3.14138 D22 0.01923 0.00001 -0.00103 0.00184 0.00081 0.02005 D23 -0.04295 0.00003 0.00243 -0.00116 0.00127 -0.04168 D24 3.11889 0.00002 0.00089 -0.00003 0.00087 3.11975 D25 3.12820 0.00001 0.00037 -0.00106 -0.00069 3.12751 D26 -0.01945 0.00002 0.00136 -0.00095 0.00041 -0.01904 D27 0.03268 -0.00001 -0.00175 0.00091 -0.00084 0.03184 D28 -3.11497 0.00000 -0.00076 0.00102 0.00026 -3.11471 D29 0.02889 -0.00002 -0.00230 0.00127 -0.00103 0.02786 D30 -3.12744 -0.00002 -0.00077 0.00002 -0.00076 -3.12820 D31 -3.13303 -0.00002 -0.00075 0.00013 -0.00062 -3.13365 D32 -0.00617 -0.00001 0.00077 -0.00112 -0.00035 -0.00652 D33 -0.00410 0.00001 0.00144 -0.00111 0.00033 -0.00377 D34 3.13060 0.00003 0.00089 0.00036 0.00124 3.13184 D35 -3.13090 0.00000 -0.00009 0.00015 0.00006 -3.13084 D36 0.00380 0.00002 -0.00064 0.00161 0.00097 0.00477 D37 -0.00578 0.00001 -0.00079 0.00087 0.00008 -0.00570 D38 3.12367 0.00001 0.00066 -0.00043 0.00022 3.12389 D39 -3.14048 -0.00002 -0.00024 -0.00059 -0.00083 -3.14131 D40 -0.01103 -0.00002 0.00121 -0.00190 -0.00069 -0.01172 D41 -0.00891 -0.00001 0.00097 -0.00078 0.00019 -0.00872 D42 3.13882 -0.00002 -0.00003 -0.00089 -0.00093 3.13789 D43 -3.13844 0.00000 -0.00047 0.00052 0.00005 -3.13839 D44 0.00929 -0.00001 -0.00147 0.00041 -0.00106 0.00822 D45 2.79972 0.00001 0.00134 0.00646 0.00780 2.80752 D46 -0.34331 -0.00001 0.00136 0.00575 0.00712 -0.33619 D47 -0.31613 -0.00001 0.00036 0.00684 0.00720 -0.30894 D48 2.82403 -0.00002 0.00038 0.00613 0.00651 2.83054 D49 -3.12091 0.00000 -0.00005 -0.00008 -0.00013 -3.12104 D50 0.01152 -0.00001 -0.00001 -0.00046 -0.00047 0.01105 D51 0.02206 0.00002 -0.00007 0.00059 0.00052 0.02258 D52 -3.12870 0.00001 -0.00003 0.00021 0.00019 -3.12851 D53 3.12284 -0.00001 0.00004 -0.00005 -0.00001 3.12283 D54 -0.04551 -0.00002 0.00007 -0.00069 -0.00062 -0.04613 D55 -0.02018 -0.00002 0.00006 -0.00075 -0.00069 -0.02087 D56 3.09465 -0.00003 0.00009 -0.00140 -0.00130 3.09335 D57 -0.00980 -0.00001 0.00004 -0.00010 -0.00006 -0.00985 D58 3.13528 0.00000 0.00003 -0.00008 -0.00005 3.13523 D59 3.14103 0.00001 0.00000 0.00029 0.00029 3.14131 D60 0.00293 0.00001 -0.00002 0.00031 0.00029 0.00322 D61 -0.00469 -0.00001 -0.00001 -0.00026 -0.00027 -0.00496 D62 -3.13533 0.00000 -0.00007 -0.00011 -0.00017 -3.13550 D63 3.13340 -0.00001 0.00001 -0.00028 -0.00027 3.13313 D64 0.00276 0.00000 -0.00005 -0.00013 -0.00018 0.00258 D65 0.00651 0.00000 0.00000 0.00010 0.00010 0.00661 D66 -3.12272 0.00000 -0.00011 0.00018 0.00007 -3.12265 D67 3.13715 0.00000 0.00006 -0.00005 0.00001 3.13716 D68 0.00793 0.00000 -0.00005 0.00003 -0.00002 0.00791 D69 0.00613 0.00001 -0.00002 0.00041 0.00039 0.00653 D70 -3.10874 0.00002 -0.00007 0.00105 0.00099 -3.10775 D71 3.13540 0.00001 0.00009 0.00033 0.00042 3.13581 D72 0.02052 0.00002 0.00004 0.00097 0.00101 0.02153 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.032074 0.001800 NO RMS Displacement 0.010365 0.001200 NO Predicted change in Energy=-2.269267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012469 -0.478400 -0.058228 2 6 0 0.053525 -0.943708 1.351899 3 6 0 1.393125 -0.883415 1.978244 4 6 0 1.741685 -0.678325 3.274341 5 6 0 0.963133 -0.475671 4.501121 6 6 0 1.570864 0.307400 5.503698 7 6 0 0.921081 0.562900 6.708056 8 6 0 -0.339879 0.011749 6.949706 9 6 0 -0.938938 -0.788786 5.974962 10 6 0 -0.298961 -1.040130 4.761136 11 1 0 -0.766355 -1.664127 4.010531 12 1 0 -1.913004 -1.234280 6.163434 13 1 0 -0.848007 0.200675 7.892459 14 1 0 1.402853 1.179871 7.462940 15 1 0 2.556824 0.732874 5.322421 16 1 0 2.817581 -0.583733 3.436548 17 1 0 2.219203 -0.922232 1.268639 18 8 0 -0.971144 -1.344066 1.922553 19 6 0 -1.147777 -0.494903 -0.748152 20 6 0 -1.344170 -0.060561 -2.129896 21 6 0 -2.481757 -0.506820 -2.824910 22 6 0 -2.698424 -0.138542 -4.151785 23 6 0 -1.786234 0.693254 -4.804618 24 6 0 -0.659862 1.158120 -4.118590 25 6 0 -0.440891 0.789551 -2.793491 26 1 0 0.422157 1.183361 -2.261546 27 1 0 0.044345 1.820334 -4.616776 28 1 0 -1.955793 0.986590 -5.837760 29 1 0 -3.580876 -0.497930 -4.675675 30 1 0 -3.193484 -1.155080 -2.316625 31 1 0 -2.017501 -0.893677 -0.223494 32 1 0 0.938599 -0.134353 -0.513513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485482 0.000000 3 C 2.493485 1.480023 0.000000 4 C 3.759811 2.572177 1.357728 0.000000 5 C 4.657407 3.311200 2.591536 1.467038 0.000000 6 C 5.829331 4.594020 3.725381 2.443536 1.409857 7 C 6.905974 5.631246 4.968478 3.742248 2.439458 8 C 7.033885 5.692373 5.340418 4.279885 2.816201 9 C 6.115628 4.730930 4.628308 3.806744 2.426546 10 C 4.861976 3.428767 3.260706 2.550627 1.406806 11 H 4.308981 2.873939 3.066440 2.793572 2.155048 12 H 6.556514 5.206009 5.345036 4.691769 3.407482 13 H 8.025895 6.700843 6.416842 5.367137 3.903696 14 H 7.826302 6.608714 5.859961 4.594787 3.421483 15 H 6.073904 4.984222 3.892314 2.617358 2.162166 16 H 4.482545 3.480711 2.060470 1.092159 2.141021 17 H 2.612899 2.167384 1.089702 2.076139 3.496579 18 O 2.374945 1.239305 2.409370 3.103221 3.338346 19 C 1.349977 2.460644 3.747046 4.956116 5.657843 20 C 2.511348 3.854400 5.004667 6.253792 7.033233 21 C 3.725117 4.905533 6.182783 7.420764 8.095614 22 C 4.921550 6.205809 7.407622 8.669100 9.401779 23 C 5.209253 6.630766 7.655156 8.921716 9.773545 24 C 4.429081 5.903630 6.749370 7.987202 8.922041 25 C 3.048753 4.520276 5.378836 6.613387 7.535478 26 H 2.789964 4.209192 4.815616 5.987744 6.984176 27 H 5.105442 6.577621 7.254222 8.449496 9.447320 28 H 6.278792 7.710681 8.706439 9.973649 10.842085 29 H 5.850925 7.052605 8.316484 9.568958 10.240220 30 H 3.979496 4.903654 6.289410 7.472757 8.013784 31 H 2.078592 2.602598 4.059571 5.139329 5.601865 32 H 1.087827 2.217696 2.641314 3.910076 5.026297 6 7 8 9 10 6 C 0.000000 7 C 1.392111 0.000000 8 C 2.414391 1.397206 0.000000 9 C 2.778996 2.413328 1.396371 0.000000 10 C 2.421462 2.801554 2.428572 1.395034 0.000000 11 H 3.402801 3.883777 3.410160 2.157545 1.082237 12 H 3.866440 3.399780 2.155350 1.087562 2.146920 13 H 3.401250 2.159558 1.087506 2.159651 3.412657 14 H 2.151293 1.087478 2.159869 3.402010 3.889000 15 H 1.089039 2.150472 3.399848 3.868024 3.407945 16 H 2.573234 3.951486 4.760928 4.538396 3.416968 17 H 4.457361 5.786016 6.300456 5.669316 4.307271 18 O 4.691881 5.487993 5.244902 4.090403 2.932876 19 C 6.864425 7.809875 7.756701 6.732774 5.600895 20 C 8.179522 9.144914 9.135262 8.147592 7.038349 21 C 9.297978 10.178459 10.019963 8.938542 7.911834 22 C 10.566648 11.468609 11.350261 10.299011 9.274182 23 C 10.848058 11.827434 11.862568 10.913922 9.834646 24 C 9.914045 10.957642 11.132104 10.283390 9.154894 25 C 8.551197 9.601340 9.774716 8.923282 7.774334 26 H 7.898471 9.004868 9.316680 8.577995 7.401486 27 H 10.346169 11.428106 11.713330 10.952592 9.810471 28 H 11.896524 12.878408 12.925973 11.988593 10.917385 29 H 11.437159 12.287485 12.079458 10.977272 10.005916 30 H 9.273366 10.066080 9.765728 8.600440 7.647626 31 H 6.864377 7.668328 7.422197 6.292468 5.274596 32 H 6.066444 7.255172 7.573341 6.786291 5.493079 11 12 13 14 15 11 H 0.000000 12 H 2.476805 0.000000 13 H 4.307380 2.486532 0.000000 14 H 4.971209 4.302528 2.491923 0.000000 15 H 4.302346 4.955437 4.298977 2.472505 0.000000 16 H 3.786991 5.498869 5.822970 4.617748 2.314728 17 H 4.120914 6.413386 7.385370 6.592013 4.391641 18 O 2.122270 4.345598 6.167752 6.534678 5.321591 19 C 4.915041 6.993015 8.673745 8.759716 7.216880 20 C 6.372608 8.395267 10.038029 10.055214 8.448925 21 C 7.141793 9.035651 10.864238 11.125420 9.659355 22 C 8.525474 10.402945 12.190280 12.387919 10.869111 23 C 9.181734 11.136858 12.741219 12.684639 11.019103 24 C 8.605755 10.630802 12.050618 11.763805 9.983015 25 C 7.240246 9.299973 10.709904 10.428141 8.652024 26 H 6.989970 9.070736 10.280214 9.773812 7.891533 27 H 9.339653 11.374304 12.645178 12.172727 10.309353 28 H 10.267906 12.205029 13.797237 13.719566 12.040669 29 H 9.204983 10.991373 12.880784 13.228702 11.796108 30 H 6.795807 8.576555 10.562421 11.055235 9.746047 31 H 4.481732 6.396857 8.272485 8.664854 7.370704 32 H 5.070902 7.343235 8.600266 8.097316 6.117913 16 17 18 19 20 16 H 0.000000 17 H 2.274305 0.000000 18 O 4.150268 3.283878 0.000000 19 C 5.765732 3.947988 2.808013 0.000000 20 C 6.969877 4.999015 4.267186 1.461657 0.000000 21 C 8.203337 6.247298 5.051864 2.468312 1.405807 22 C 9.391874 7.360586 6.429181 3.757156 2.434773 23 C 9.525892 7.452367 7.076006 4.274840 2.813857 24 C 8.497457 6.452838 6.546238 3.785551 2.430712 25 C 7.163583 5.148514 5.203321 2.516530 1.406756 26 H 6.428759 4.486101 5.082898 2.751659 2.164390 27 H 8.850220 6.847611 7.335357 4.663446 3.413255 28 H 10.548166 8.460207 8.162349 5.362072 3.901136 29 H 10.332269 8.315998 7.145856 4.620110 3.416889 30 H 8.340164 6.496578 4.790109 2.660988 2.157035 31 H 6.072066 4.491874 2.429656 1.091194 2.186739 32 H 4.397215 2.331688 3.323392 2.130262 2.798066 21 22 23 24 25 21 C 0.000000 22 C 1.393977 0.000000 23 C 2.417266 1.396483 0.000000 24 C 2.786563 2.416230 1.398373 0.000000 25 C 2.417995 2.793345 2.421540 1.392724 0.000000 26 H 3.406876 3.880523 3.403588 2.149422 1.087613 27 H 3.873967 3.402380 2.157919 1.087486 2.149962 28 H 3.403554 2.158688 1.087280 2.159723 3.406072 29 H 2.152551 1.087356 2.157843 3.403699 3.880687 30 H 1.088646 2.155515 3.403939 3.875204 3.403786 31 H 2.670684 4.057753 4.853713 4.607041 3.453091 32 H 4.144890 5.144412 5.150070 4.149957 2.820441 26 27 28 29 30 26 H 0.000000 27 H 2.468924 0.000000 28 H 4.299148 2.487265 0.000000 29 H 4.967799 4.303492 2.489003 0.000000 30 H 4.306298 4.962592 4.303141 2.479321 0.000000 31 H 3.797324 5.560395 5.921080 4.735258 2.415050 32 H 2.249155 4.632197 6.162923 6.154789 4.622468 31 32 31 H 0.000000 32 H 3.065813 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114789 0.511661 0.482386 2 6 0 -0.294558 0.139311 0.768311 3 6 0 -1.193562 1.288452 1.016780 4 6 0 -2.520593 1.428053 0.765932 5 6 0 -3.534347 0.527865 0.205429 6 6 0 -4.598932 1.140639 -0.486572 7 6 0 -5.615913 0.380969 -1.058083 8 6 0 -5.607748 -1.009462 -0.920902 9 6 0 -4.573169 -1.624753 -0.213148 10 6 0 -3.544587 -0.871168 0.352755 11 1 0 -2.747008 -1.352942 0.903209 12 1 0 -4.569745 -2.705156 -0.088613 13 1 0 -6.404570 -1.606997 -1.357591 14 1 0 -6.421198 0.873220 -1.598280 15 1 0 -4.613104 2.224707 -0.589541 16 1 0 -2.907927 2.430168 0.962272 17 1 0 -0.684667 2.183698 1.373165 18 8 0 -0.649853 -1.047777 0.789888 19 6 0 2.039110 -0.444605 0.250812 20 6 0 3.452923 -0.232091 -0.053180 21 6 0 4.352702 -1.296385 0.131127 22 6 0 5.713708 -1.133305 -0.122330 23 6 0 6.198255 0.095157 -0.576488 24 6 0 5.310740 1.156335 -0.780609 25 6 0 3.950945 0.995658 -0.526009 26 1 0 3.266928 1.818942 -0.718951 27 1 0 5.680306 2.109673 -1.151003 28 1 0 7.258535 0.223330 -0.780344 29 1 0 6.396077 -1.965822 0.031391 30 1 0 3.975736 -2.254450 0.484904 31 1 0 1.694914 -1.477751 0.320401 32 1 0 1.375966 1.567624 0.472602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4392986 0.1305199 0.1253398 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.8290561717 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001959 0.000133 0.000086 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744762529 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10181866D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433345476 words. Actual scratch disk usage= 1419014084 words. GetIJB would need an additional 58468528 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175032600D+00 E2= -0.3121527676D+00 alpha-beta T2 = 0.6122993230D+00 E2= -0.1696462524D+01 beta-beta T2 = 0.1175032600D+00 E2= -0.3121527676D+00 ANorm= 0.1359156298D+01 E2 = -0.2320768059D+01 EUMP2 = -0.72906553058801D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.64D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.35D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.65D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.98D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.70D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.86D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.94D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.10D-09 Max=5.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.32D-10 Max=2.53D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.43D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.56D-11 Max=2.67D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.16D-11 Max=9.62D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027111 0.000012005 -0.000042820 2 6 -0.000073088 -0.000059615 0.000032535 3 6 0.000037824 -0.000016570 0.000006299 4 6 0.000020757 -0.000010755 0.000009909 5 6 -0.000018602 0.000055370 0.000013712 6 6 -0.000010587 -0.000027742 -0.000000741 7 6 -0.000013730 -0.000015644 -0.000044283 8 6 0.000007528 -0.000011808 -0.000023524 9 6 0.000015293 0.000024349 0.000013937 10 6 0.000005361 -0.000061384 -0.000010171 11 1 -0.000004439 0.000029129 0.000017140 12 1 -0.000013100 -0.000003257 0.000009260 13 1 -0.000007447 0.000006688 0.000006497 14 1 0.000007761 0.000002090 0.000013371 15 1 0.000005962 0.000003507 -0.000000985 16 1 0.000006646 0.000010295 0.000003793 17 1 -0.000011340 0.000026144 -0.000007753 18 8 0.000030685 0.000030759 -0.000016374 19 6 -0.000000544 -0.000062714 0.000025194 20 6 -0.000032333 0.000030446 -0.000047818 21 6 0.000029100 0.000003749 -0.000009428 22 6 0.000036567 -0.000003296 0.000012520 23 6 0.000004987 0.000004484 0.000039125 24 6 -0.000029748 -0.000006907 0.000011255 25 6 -0.000004759 0.000008373 -0.000002287 26 1 0.000019541 -0.000021049 0.000007977 27 1 0.000006616 0.000003362 -0.000009632 28 1 0.000001398 -0.000005959 -0.000013006 29 1 -0.000016736 0.000003797 -0.000006727 30 1 -0.000006092 -0.000011045 -0.000000682 31 1 -0.000013333 0.000034662 0.000020729 32 1 -0.000007261 0.000028534 -0.000007021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073088 RMS 0.000023081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066434 RMS 0.000014296 Search for a local minimum. Step number 47 out of a maximum of 166 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 23 24 25 26 28 29 30 31 32 33 27 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.88D-06 DEPred=-2.27D-06 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 2.3784D-01 7.8667D-02 Trust test= 8.27D-01 RLast= 2.62D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00131 0.00164 0.00313 0.00332 0.00848 Eigenvalues --- 0.01169 0.01760 0.02221 0.02483 0.02667 Eigenvalues --- 0.02717 0.02755 0.02763 0.02768 0.02787 Eigenvalues --- 0.02795 0.02805 0.02820 0.02835 0.02842 Eigenvalues --- 0.02859 0.02860 0.02871 0.02873 0.02876 Eigenvalues --- 0.02887 0.02960 0.03222 0.04641 0.15403 Eigenvalues --- 0.15594 0.15781 0.15840 0.15944 0.15990 Eigenvalues --- 0.15991 0.15998 0.15999 0.16003 0.16009 Eigenvalues --- 0.16029 0.16117 0.16203 0.19846 0.21320 Eigenvalues --- 0.21762 0.21955 0.22000 0.22108 0.22249 Eigenvalues --- 0.22416 0.23248 0.23892 0.24372 0.25026 Eigenvalues --- 0.26512 0.33013 0.33026 0.33162 0.33180 Eigenvalues --- 0.33213 0.33225 0.33233 0.33251 0.33262 Eigenvalues --- 0.33330 0.33571 0.33666 0.34536 0.34851 Eigenvalues --- 0.38773 0.47105 0.49057 0.50108 0.50239 Eigenvalues --- 0.50684 0.52771 0.53789 0.54356 0.55269 Eigenvalues --- 0.55465 0.56295 0.56479 0.56754 0.56927 Eigenvalues --- 0.57030 0.57337 0.59141 0.99331 1.07472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-8.29954108D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.68567 0.14598 0.04257 0.00625 0.11953 Iteration 1 RMS(Cart)= 0.00647779 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80715 0.00003 0.00009 0.00013 0.00022 2.80737 R2 2.55109 -0.00001 -0.00004 0.00001 -0.00003 2.55105 R3 2.05570 0.00001 0.00006 -0.00008 -0.00002 2.05568 R4 2.79684 0.00003 0.00001 0.00000 0.00001 2.79685 R5 2.34195 -0.00004 -0.00004 -0.00004 -0.00009 2.34186 R6 2.56573 0.00001 0.00007 0.00006 0.00013 2.56586 R7 2.05924 0.00000 0.00003 -0.00007 -0.00005 2.05919 R8 2.77230 0.00001 -0.00004 -0.00002 -0.00006 2.77224 R9 2.06388 0.00001 0.00000 0.00003 0.00003 2.06391 R10 2.66424 -0.00004 0.00001 -0.00001 0.00000 2.66424 R11 2.65848 0.00002 0.00007 0.00000 0.00007 2.65855 R12 2.63071 -0.00003 -0.00002 -0.00004 -0.00006 2.63065 R13 2.05799 0.00001 0.00000 0.00001 0.00002 2.05800 R14 2.64034 -0.00001 -0.00003 -0.00002 -0.00005 2.64029 R15 2.05504 0.00001 0.00003 0.00000 0.00003 2.05506 R16 2.63876 -0.00003 -0.00001 -0.00002 -0.00003 2.63873 R17 2.05509 0.00001 0.00002 0.00000 0.00003 2.05511 R18 2.63623 0.00001 0.00001 -0.00003 -0.00003 2.63621 R19 2.05519 0.00001 0.00002 0.00001 0.00003 2.05523 R20 2.04513 -0.00003 -0.00003 -0.00005 -0.00008 2.04506 R21 2.76213 0.00002 0.00011 0.00005 0.00015 2.76228 R22 2.06206 0.00001 0.00002 -0.00001 0.00001 2.06207 R23 2.65659 -0.00003 -0.00002 -0.00005 -0.00007 2.65652 R24 2.65838 -0.00001 -0.00006 0.00002 -0.00005 2.65833 R25 2.63424 -0.00002 -0.00002 0.00000 -0.00003 2.63421 R26 2.05724 0.00001 0.00002 0.00000 0.00002 2.05726 R27 2.63897 -0.00002 0.00001 -0.00004 -0.00003 2.63894 R28 2.05480 0.00002 0.00003 0.00001 0.00004 2.05484 R29 2.64254 -0.00002 -0.00004 -0.00002 -0.00006 2.64248 R30 2.05466 0.00001 0.00002 0.00000 0.00002 2.05469 R31 2.63187 -0.00001 0.00001 -0.00002 -0.00001 2.63186 R32 2.05505 0.00001 0.00002 0.00001 0.00002 2.05507 R33 2.05529 0.00001 0.00005 -0.00004 0.00001 2.05530 A1 2.10025 0.00000 -0.00001 -0.00007 -0.00008 2.10017 A2 2.06330 0.00002 0.00018 -0.00001 0.00017 2.06347 A3 2.11961 -0.00001 -0.00017 0.00008 -0.00009 2.11952 A4 1.99763 -0.00002 -0.00008 -0.00006 -0.00014 1.99748 A5 2.11232 0.00001 -0.00005 -0.00013 -0.00018 2.11214 A6 2.17324 0.00001 0.00013 0.00019 0.00032 2.17356 A7 2.26856 0.00000 0.00045 0.00009 0.00054 2.26910 A8 1.99228 -0.00001 -0.00020 -0.00004 -0.00023 1.99205 A9 2.01795 0.00001 -0.00023 -0.00008 -0.00031 2.01763 A10 2.32251 -0.00001 0.00059 0.00023 0.00082 2.32334 A11 1.99080 0.00001 -0.00032 -0.00005 -0.00037 1.99042 A12 1.96778 0.00000 -0.00027 -0.00015 -0.00042 1.96736 A13 2.02932 -0.00003 -0.00038 0.00006 -0.00032 2.02899 A14 2.18369 0.00003 0.00047 -0.00007 0.00040 2.18409 A15 2.06933 0.00000 -0.00006 -0.00003 -0.00008 2.06925 A16 2.11291 0.00000 0.00007 -0.00001 0.00007 2.11298 A17 2.08161 0.00000 0.00000 0.00000 0.00000 2.08161 A18 2.08850 0.00000 -0.00007 0.00000 -0.00007 2.08843 A19 2.09263 0.00001 0.00000 0.00001 0.00001 2.09264 A20 2.09195 0.00000 0.00001 0.00000 0.00000 2.09196 A21 2.09851 -0.00001 0.00000 -0.00002 -0.00001 2.09849 A22 2.08586 0.00000 -0.00003 0.00000 -0.00003 2.08583 A23 2.09796 0.00000 0.00001 0.00001 0.00002 2.09798 A24 2.09935 0.00000 0.00002 -0.00001 0.00001 2.09936 A25 2.11048 0.00000 0.00007 -0.00002 0.00004 2.11052 A26 2.09221 -0.00001 -0.00003 -0.00004 -0.00007 2.09214 A27 2.08044 0.00001 -0.00004 0.00006 0.00002 2.08046 A28 2.09450 -0.00001 -0.00003 0.00002 -0.00001 2.09449 A29 2.08358 0.00002 -0.00002 0.00009 0.00007 2.08365 A30 2.10509 0.00000 0.00005 -0.00011 -0.00006 2.10503 A31 2.20802 -0.00007 -0.00035 0.00005 -0.00030 2.20773 A32 2.03059 0.00003 0.00025 -0.00007 0.00017 2.03076 A33 2.04432 0.00004 0.00011 0.00003 0.00014 2.04446 A34 2.07345 0.00003 0.00008 0.00001 0.00009 2.07355 A35 2.14032 -0.00005 -0.00017 0.00000 -0.00016 2.14015 A36 2.06941 0.00002 0.00009 -0.00002 0.00007 2.06948 A37 2.10889 -0.00001 -0.00005 0.00000 -0.00005 2.10884 A38 2.07972 0.00001 0.00005 0.00001 0.00006 2.07978 A39 2.09454 0.00000 0.00000 0.00000 -0.00001 2.09453 A40 2.09534 0.00000 -0.00001 0.00002 0.00001 2.09534 A41 2.09143 0.00000 0.00002 0.00001 0.00002 2.09145 A42 2.09641 0.00000 -0.00001 -0.00002 -0.00003 2.09638 A43 2.08842 0.00001 0.00003 0.00000 0.00003 2.08845 A44 2.09790 -0.00001 -0.00003 0.00000 -0.00003 2.09787 A45 2.09681 0.00000 0.00001 -0.00001 0.00000 2.09681 A46 2.10069 -0.00001 -0.00001 -0.00002 -0.00003 2.10066 A47 2.09357 0.00000 0.00002 -0.00003 -0.00002 2.09355 A48 2.08886 0.00001 -0.00001 0.00006 0.00005 2.08891 A49 2.10341 -0.00001 -0.00005 0.00003 -0.00002 2.10338 A50 2.09165 -0.00001 -0.00003 -0.00002 -0.00004 2.09161 A51 2.08781 0.00002 0.00008 -0.00001 0.00007 2.08788 D1 3.13056 0.00001 -0.00042 0.00110 0.00067 3.13124 D2 -0.00956 0.00000 -0.00014 0.00065 0.00051 -0.00905 D3 -0.00390 0.00000 -0.00058 0.00103 0.00045 -0.00345 D4 3.13916 -0.00001 -0.00030 0.00059 0.00029 3.13944 D5 3.13223 0.00000 0.00000 0.00013 0.00013 3.13236 D6 -0.03433 0.00002 0.00018 0.00071 0.00089 -0.03344 D7 -0.01672 0.00001 0.00016 0.00020 0.00037 -0.01636 D8 3.09991 0.00003 0.00034 0.00078 0.00112 3.10103 D9 2.60634 0.00000 0.00219 0.00271 0.00489 2.61123 D10 -0.42880 0.00001 0.00186 0.00309 0.00495 -0.42385 D11 -0.53678 0.00001 0.00189 0.00317 0.00506 -0.53172 D12 2.71127 0.00002 0.00156 0.00356 0.00511 2.71638 D13 0.02595 0.00000 -0.00081 0.00113 0.00032 0.02627 D14 -3.03946 0.00001 -0.00086 0.00067 -0.00019 -3.03965 D15 3.05981 -0.00001 -0.00047 0.00074 0.00027 3.06007 D16 -0.00560 -0.00001 -0.00053 0.00028 -0.00024 -0.00584 D17 -2.62983 -0.00001 -0.00298 -0.00174 -0.00472 -2.63456 D18 0.55673 0.00000 -0.00370 -0.00079 -0.00449 0.55225 D19 0.43633 -0.00001 -0.00293 -0.00129 -0.00422 0.43211 D20 -2.66028 -0.00001 -0.00365 -0.00034 -0.00398 -2.66427 D21 -3.14138 0.00000 -0.00027 0.00033 0.00007 -3.14132 D22 0.02005 0.00000 -0.00062 0.00077 0.00016 0.02020 D23 -0.04168 -0.00001 0.00041 -0.00055 -0.00014 -0.04182 D24 3.11975 0.00000 0.00006 -0.00011 -0.00005 3.11970 D25 3.12751 0.00000 0.00041 -0.00042 -0.00001 3.12750 D26 -0.01904 -0.00001 0.00043 -0.00119 -0.00076 -0.01979 D27 0.03184 0.00001 -0.00031 0.00055 0.00024 0.03208 D28 -3.11471 0.00000 -0.00029 -0.00022 -0.00051 -3.11522 D29 0.02786 0.00000 -0.00046 0.00054 0.00007 0.02793 D30 -3.12820 0.00000 -0.00009 0.00004 -0.00005 -3.12825 D31 -3.13365 0.00000 -0.00011 0.00009 -0.00002 -3.13366 D32 -0.00652 0.00000 0.00026 -0.00040 -0.00014 -0.00666 D33 -0.00377 0.00000 0.00041 -0.00051 -0.00010 -0.00387 D34 3.13184 0.00000 -0.00004 0.00016 0.00012 3.13196 D35 -3.13084 0.00000 0.00003 -0.00001 0.00003 -3.13081 D36 0.00477 0.00001 -0.00041 0.00066 0.00024 0.00501 D37 -0.00570 0.00000 -0.00031 0.00051 0.00020 -0.00550 D38 3.12389 0.00000 0.00020 -0.00010 0.00010 3.12399 D39 -3.14131 0.00000 0.00014 -0.00015 -0.00001 -3.14132 D40 -0.01172 0.00000 0.00065 -0.00076 -0.00012 -0.01184 D41 -0.00872 -0.00001 0.00027 -0.00054 -0.00028 -0.00899 D42 3.13789 0.00001 0.00024 0.00024 0.00048 3.13837 D43 -3.13839 -0.00001 -0.00024 0.00006 -0.00017 -3.13856 D44 0.00822 0.00001 -0.00026 0.00085 0.00058 0.00881 D45 2.80752 0.00001 -0.00168 0.00176 0.00009 2.80761 D46 -0.33619 0.00002 -0.00142 0.00184 0.00042 -0.33577 D47 -0.30894 -0.00001 -0.00186 0.00118 -0.00068 -0.30961 D48 2.83054 -0.00001 -0.00160 0.00126 -0.00034 2.83020 D49 -3.12104 0.00000 -0.00002 0.00000 -0.00002 -3.12106 D50 0.01105 0.00000 0.00014 -0.00006 0.00008 0.01113 D51 0.02258 -0.00001 -0.00027 -0.00007 -0.00034 0.02224 D52 -3.12851 -0.00001 -0.00011 -0.00014 -0.00024 -3.12875 D53 3.12283 0.00000 0.00006 0.00000 0.00007 3.12290 D54 -0.04613 0.00001 0.00036 0.00014 0.00049 -0.04564 D55 -0.02087 0.00001 0.00032 0.00008 0.00040 -0.02047 D56 3.09335 0.00002 0.00061 0.00021 0.00083 3.09418 D57 -0.00985 0.00000 0.00006 0.00001 0.00007 -0.00978 D58 3.13523 0.00000 0.00004 0.00008 0.00012 3.13536 D59 3.14131 0.00000 -0.00010 0.00008 -0.00002 3.14129 D60 0.00322 0.00000 -0.00012 0.00014 0.00003 0.00324 D61 -0.00496 0.00000 0.00011 0.00003 0.00014 -0.00482 D62 -3.13550 0.00000 0.00003 -0.00014 -0.00011 -3.13561 D63 3.13313 0.00000 0.00012 -0.00003 0.00009 3.13322 D64 0.00258 -0.00001 0.00004 -0.00020 -0.00016 0.00243 D65 0.00661 0.00000 -0.00005 -0.00003 -0.00008 0.00653 D66 -3.12265 -0.00001 -0.00011 -0.00021 -0.00031 -3.12296 D67 3.13716 0.00001 0.00002 0.00014 0.00017 3.13733 D68 0.00791 0.00000 -0.00003 -0.00004 -0.00007 0.00784 D69 0.00653 0.00000 -0.00016 -0.00003 -0.00020 0.00633 D70 -3.10775 -0.00001 -0.00046 -0.00016 -0.00062 -3.10837 D71 3.13581 0.00000 -0.00011 0.00015 0.00004 3.13585 D72 0.02153 -0.00001 -0.00040 0.00002 -0.00039 0.02115 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.023788 0.001800 NO RMS Displacement 0.006476 0.001200 NO Predicted change in Energy=-2.838046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010795 -0.474260 -0.059493 2 6 0 0.051330 -0.936431 1.351802 3 6 0 1.390821 -0.874848 1.978264 4 6 0 1.739721 -0.671896 3.274678 5 6 0 0.962496 -0.473606 4.502976 6 6 0 1.572836 0.303588 5.508533 7 6 0 0.924923 0.554809 6.714758 8 6 0 -0.336811 0.005016 6.955311 9 6 0 -0.938541 -0.789760 5.977529 10 6 0 -0.300396 -1.036882 4.761889 11 1 0 -0.770136 -1.656067 4.008826 12 1 0 -1.913316 -1.234137 6.165067 13 1 0 -0.843575 0.190680 7.899461 14 1 0 1.408795 1.167283 7.471980 15 1 0 2.559416 0.728023 5.328149 16 1 0 2.815620 -0.575870 3.436134 17 1 0 2.216779 -0.910474 1.268392 18 8 0 -0.973694 -1.335140 1.922871 19 6 0 -1.149421 -0.491456 -0.749416 20 6 0 -1.344986 -0.060144 -2.132313 21 6 0 -2.482750 -0.506813 -2.826694 22 6 0 -2.698498 -0.141317 -4.154473 23 6 0 -1.785149 0.687966 -4.808847 24 6 0 -0.658444 1.153017 -4.123558 25 6 0 -0.440340 0.787169 -2.797568 26 1 0 0.423320 1.180631 -2.266347 27 1 0 0.046821 1.813082 -4.623129 28 1 0 -1.953972 0.979040 -5.842762 29 1 0 -3.581182 -0.500869 -4.677899 30 1 0 -3.195418 -1.153112 -2.317205 31 1 0 -2.019766 -0.887538 -0.223743 32 1 0 0.937109 -0.131747 -0.515538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485597 0.000000 3 C 2.493471 1.480028 0.000000 4 C 3.760976 2.572566 1.357796 0.000000 5 C 4.660671 3.312752 2.592031 1.467009 0.000000 6 C 5.835061 4.596851 3.726209 2.443262 1.409855 7 C 6.912676 5.634559 4.969441 3.742038 2.439473 8 C 7.039745 5.695287 5.341335 4.279866 2.816243 9 C 6.119348 4.732728 4.628961 3.806887 2.426562 10 C 4.864063 3.429650 3.261140 2.550900 1.406845 11 H 4.307870 2.872710 3.066467 2.794092 2.155090 12 H 6.559326 5.207301 5.345626 4.692030 3.407528 13 H 8.032250 6.703960 6.417822 5.367129 3.903752 14 H 7.834038 6.612481 5.861018 4.594501 3.421503 15 H 6.080102 4.987208 3.893140 2.616948 2.162170 16 H 4.482943 3.480768 2.060298 1.092176 2.140719 17 H 2.611499 2.167210 1.089677 2.075979 3.496657 18 O 2.374889 1.239260 2.409537 3.103208 3.338865 19 C 1.349959 2.460675 3.747007 4.957120 5.661107 20 C 2.511218 3.854430 5.004520 6.255015 7.037221 21 C 3.725081 4.905707 6.182849 7.421810 8.099067 22 C 4.921380 6.205870 7.407501 8.670155 9.405569 23 C 5.208891 6.630604 7.654675 8.922853 9.777978 24 C 4.428605 5.903316 6.748627 7.988454 8.926950 25 C 3.048242 4.519934 5.378106 6.614658 7.540254 26 H 2.789094 4.208483 4.814330 5.988967 6.989345 27 H 5.104900 6.577205 7.253254 8.450821 9.452681 28 H 6.278423 7.710513 8.705917 9.974802 10.846671 29 H 5.850870 7.052811 8.316561 9.569992 10.243740 30 H 3.979686 4.904073 6.289839 7.473709 8.016536 31 H 2.078690 2.602724 4.059692 5.139961 5.604204 32 H 1.087819 2.217899 2.641421 3.911737 5.030208 6 7 8 9 10 6 C 0.000000 7 C 1.392078 0.000000 8 C 2.414345 1.397179 0.000000 9 C 2.778917 2.413269 1.396354 0.000000 10 C 2.421432 2.801533 2.428576 1.395020 0.000000 11 H 3.402776 3.883718 3.410094 2.157462 1.082197 12 H 3.866380 3.399719 2.155309 1.087579 2.146935 13 H 3.401224 2.159559 1.087520 2.159653 3.412669 14 H 2.151279 1.087493 2.159850 3.401968 3.888994 15 H 1.089048 2.150408 3.399784 3.867953 3.407942 16 H 2.571536 3.950006 4.760237 4.538520 3.417560 17 H 4.457287 5.786091 6.300793 5.669796 4.307745 18 O 4.693316 5.489885 5.246627 4.091324 2.932970 19 C 6.870568 7.817382 7.763353 6.736858 5.602929 20 C 8.187094 9.154306 9.143608 8.152734 7.040966 21 C 9.304866 10.187177 10.027694 8.943097 7.913926 22 C 10.574305 11.478413 11.358974 10.304145 9.276553 23 C 10.856893 11.838737 11.872637 10.919997 9.837610 24 C 9.923574 10.969685 11.142832 10.290034 9.158331 25 C 8.560259 9.612610 9.784739 8.929571 7.777669 26 H 7.908182 9.016845 9.327317 8.584789 7.405216 27 H 10.356537 11.441240 11.725039 10.959912 9.814347 28 H 11.905734 12.890280 12.936561 11.994959 10.920480 29 H 11.444407 12.296832 12.087739 10.982038 10.008020 30 H 9.279030 10.073260 9.772024 8.603961 7.649068 31 H 6.869102 7.674266 7.427504 6.295585 5.275895 32 H 6.073145 7.262829 7.579918 6.790505 5.495627 11 12 13 14 15 11 H 0.000000 12 H 2.476744 0.000000 13 H 4.307308 2.486478 0.000000 14 H 4.971165 4.302472 2.491920 0.000000 15 H 4.302374 4.955385 4.298922 2.472426 0.000000 16 H 3.788463 5.499384 5.822250 4.615820 2.312033 17 H 4.121596 6.414037 7.385755 6.591996 4.391321 18 O 2.120293 4.346184 6.169658 6.536895 5.323104 19 C 4.913354 6.996083 8.681125 8.768537 7.223531 20 C 6.371107 8.399272 10.047428 10.066396 8.457189 21 C 7.139900 9.039082 10.873076 11.135951 9.666940 22 C 8.523644 10.406905 12.200340 12.399867 10.877570 23 C 9.180202 11.141709 12.752840 12.698415 11.028850 24 C 8.604598 10.636212 12.062892 11.778378 9.993498 25 C 7.239141 9.305060 10.721232 10.441618 8.661946 26 H 6.989205 9.076327 10.292166 9.788072 7.902160 27 H 9.338793 11.380371 12.658603 12.188670 10.320776 28 H 10.266404 12.210150 13.809533 13.734118 12.050848 29 H 9.203024 10.994970 12.890412 13.240172 11.804157 30 H 6.793646 8.579003 10.569636 11.063958 9.752345 31 H 4.479605 6.399090 8.278431 8.671879 7.375802 32 H 5.070316 7.346473 8.607380 8.106196 6.125338 16 17 18 19 20 16 H 0.000000 17 H 2.273693 0.000000 18 O 4.150345 3.284479 0.000000 19 C 5.766065 3.946951 2.807810 0.000000 20 C 6.970238 4.997401 4.267082 1.461738 0.000000 21 C 8.203689 6.246458 5.051904 2.468418 1.405769 22 C 9.392106 7.359281 6.429173 3.757213 2.434690 23 C 9.525968 7.450051 7.075835 4.274829 2.813760 24 C 8.497477 6.449653 6.545961 3.785523 2.430671 25 C 7.163671 5.145318 5.202999 2.516466 1.406730 26 H 6.428583 4.481472 5.082352 2.751449 2.164346 27 H 8.850144 6.843719 7.335043 4.663425 3.413248 28 H 10.548207 8.457774 8.162195 5.362074 3.901052 29 H 10.332581 8.315197 7.145989 4.620230 3.416843 30 H 8.340665 6.496711 4.790348 2.661175 2.157049 31 H 6.072298 4.491693 2.429520 1.091198 2.186903 32 H 4.397927 2.329458 3.323426 2.130187 2.797686 21 22 23 24 25 21 C 0.000000 22 C 1.393963 0.000000 23 C 2.417245 1.396467 0.000000 24 C 2.786573 2.416211 1.398341 0.000000 25 C 2.417991 2.793306 2.421487 1.392719 0.000000 26 H 3.406861 3.880505 3.403581 2.149467 1.087620 27 H 3.873993 3.402365 2.157890 1.087499 2.149999 28 H 3.403533 2.158666 1.087293 2.159705 3.406040 29 H 2.152568 1.087374 2.157825 3.403679 3.880667 30 H 1.088657 2.155507 3.403924 3.875226 3.403805 31 H 2.671078 4.058098 4.853909 4.607127 3.453086 32 H 4.144581 5.143888 5.149284 4.149002 2.819474 26 27 28 29 30 26 H 0.000000 27 H 2.469042 0.000000 28 H 4.299175 2.487228 0.000000 29 H 4.967803 4.303460 2.488945 0.000000 30 H 4.306298 4.962630 4.303116 2.479336 0.000000 31 H 3.797134 5.560460 5.921302 4.735719 2.415630 32 H 2.247587 4.631120 6.162103 6.154385 4.622442 31 32 31 H 0.000000 32 H 3.065856 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116675 0.511537 0.478510 2 6 0 -0.293488 0.139491 0.761390 3 6 0 -1.192403 1.288934 1.008806 4 6 0 -2.519974 1.428232 0.760292 5 6 0 -3.535893 0.527756 0.204265 6 6 0 -4.604372 1.140712 -0.481539 7 6 0 -5.623967 0.381221 -1.048533 8 6 0 -5.614539 -1.009318 -0.912810 9 6 0 -4.576000 -1.624873 -0.211145 10 6 0 -3.544869 -0.871460 0.350297 11 1 0 -2.744041 -1.353571 0.895634 12 1 0 -4.571485 -2.705428 -0.087822 13 1 0 -6.413315 -1.606768 -1.346066 14 1 0 -6.432311 0.873698 -1.583966 15 1 0 -4.619567 2.224880 -0.583388 16 1 0 -2.906406 2.430938 0.955480 17 1 0 -0.682927 2.185039 1.362113 18 8 0 -0.649077 -1.047491 0.781246 19 6 0 2.040855 -0.444948 0.247389 20 6 0 3.455396 -0.232420 -0.053583 21 6 0 4.354549 -1.297185 0.130772 22 6 0 5.716041 -1.133977 -0.119899 23 6 0 6.201681 0.095098 -0.571172 24 6 0 5.314846 1.156845 -0.775073 25 6 0 3.954563 0.996073 -0.523185 26 1 0 3.271110 1.820011 -0.715371 27 1 0 5.685396 2.110784 -1.142970 28 1 0 7.262396 0.223375 -0.772754 29 1 0 6.397980 -1.966895 0.033692 30 1 0 3.976735 -2.255761 0.482286 31 1 0 1.695916 -1.478038 0.314124 32 1 0 1.378521 1.567340 0.470340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4454772 0.1303830 0.1251592 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.7134994390 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000057 0.000024 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -726.744783872 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10189969D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Estimated scratch disk usage= 1433345476 words. Actual scratch disk usage= 1419014084 words. GetIJB would need an additional 58468426 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175034587D+00 E2= -0.3121520132D+00 alpha-beta T2 = 0.6122868471D+00 E2= -0.1696442960D+01 beta-beta T2 = 0.1175034587D+00 E2= -0.3121520132D+00 ANorm= 0.1359151855D+01 E2 = -0.2320746987D+01 EUMP2 = -0.72906553085853D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.78D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.94D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.09D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.31D-10 Max=2.55D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.42D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.54D-11 Max=2.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.13D-11 Max=9.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004086 -0.000006530 0.000029197 2 6 0.000023954 0.000000859 -0.000042274 3 6 -0.000013377 0.000005029 0.000004611 4 6 0.000011796 -0.000012561 0.000015258 5 6 -0.000002774 0.000016299 -0.000005788 6 6 0.000007095 -0.000006400 0.000004479 7 6 -0.000004388 0.000004514 -0.000010782 8 6 0.000001417 -0.000004475 0.000000780 9 6 0.000000376 0.000009632 0.000006735 10 6 -0.000005372 -0.000019057 -0.000003023 11 1 0.000002586 -0.000000081 0.000005153 12 1 -0.000002582 -0.000001914 0.000000739 13 1 -0.000001183 0.000003953 0.000000449 14 1 0.000003675 -0.000001805 0.000004394 15 1 0.000000101 0.000000603 -0.000000831 16 1 -0.000001273 0.000005037 -0.000001201 17 1 -0.000000710 0.000004719 -0.000003126 18 8 -0.000020303 -0.000001824 0.000010266 19 6 -0.000006508 0.000006552 -0.000018528 20 6 -0.000009045 -0.000006063 0.000016876 21 6 -0.000000563 0.000005727 -0.000002480 22 6 0.000008487 -0.000005300 -0.000002514 23 6 -0.000007831 0.000001371 0.000003793 24 6 0.000002975 -0.000001477 0.000010775 25 6 0.000008008 0.000008168 -0.000017685 26 1 0.000000391 0.000003244 0.000000102 27 1 0.000001736 0.000000285 -0.000001359 28 1 0.000000555 -0.000002777 -0.000003235 29 1 -0.000005121 0.000003344 0.000000071 30 1 0.000000679 -0.000003931 0.000000105 31 1 0.000002528 -0.000003682 0.000001898 32 1 0.000000586 -0.000001458 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042274 RMS 0.000008893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036363 RMS 0.000006574 Search for a local minimum. Step number 48 out of a maximum of 166 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 23 24 25 26 28 29 30 31 32 33 27 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.71D-07 DEPred=-2.84D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 1.37D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 1 -1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00135 0.00164 0.00312 0.00326 0.00811 Eigenvalues --- 0.01201 0.01739 0.02247 0.02356 0.02666 Eigenvalues --- 0.02725 0.02753 0.02767 0.02775 0.02791 Eigenvalues --- 0.02800 0.02801 0.02827 0.02830 0.02838 Eigenvalues --- 0.02859 0.02862 0.02871 0.02875 0.02875 Eigenvalues --- 0.02886 0.02917 0.03237 0.04609 0.15351 Eigenvalues --- 0.15585 0.15757 0.15826 0.15934 0.15972 Eigenvalues --- 0.15991 0.15997 0.16000 0.16003 0.16005 Eigenvalues --- 0.16031 0.16119 0.16201 0.19858 0.21320 Eigenvalues --- 0.21790 0.21956 0.21997 0.22105 0.22322 Eigenvalues --- 0.22483 0.23215 0.23926 0.24486 0.25142 Eigenvalues --- 0.26549 0.33007 0.33028 0.33161 0.33180 Eigenvalues --- 0.33213 0.33224 0.33232 0.33251 0.33262 Eigenvalues --- 0.33330 0.33573 0.33722 0.34514 0.34924 Eigenvalues --- 0.39137 0.47043 0.49033 0.50025 0.50234 Eigenvalues --- 0.50666 0.52796 0.53916 0.54328 0.55298 Eigenvalues --- 0.55432 0.56328 0.56423 0.56794 0.56942 Eigenvalues --- 0.56992 0.57264 0.59310 0.99414 1.07843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-9.07227580D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97060 0.02527 0.00802 -0.00228 -0.00161 Iteration 1 RMS(Cart)= 0.00039691 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80737 -0.00001 -0.00002 -0.00003 -0.00005 2.80732 R2 2.55105 0.00001 0.00000 0.00002 0.00002 2.55107 R3 2.05568 0.00000 0.00001 0.00000 0.00001 2.05569 R4 2.79685 0.00000 0.00001 0.00001 0.00001 2.79686 R5 2.34186 0.00002 0.00001 0.00002 0.00003 2.34189 R6 2.56586 0.00002 0.00000 0.00001 0.00000 2.56587 R7 2.05919 0.00000 0.00001 0.00000 0.00001 2.05920 R8 2.77224 0.00000 -0.00001 0.00001 0.00000 2.77225 R9 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R10 2.66424 0.00000 0.00000 -0.00001 -0.00001 2.66423 R11 2.65855 0.00001 0.00000 0.00001 0.00002 2.65857 R12 2.63065 0.00000 0.00001 -0.00001 0.00000 2.63064 R13 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R14 2.64029 0.00000 0.00000 0.00000 0.00000 2.64028 R15 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R16 2.63873 0.00000 0.00000 0.00000 0.00000 2.63873 R17 2.05511 0.00000 0.00000 0.00000 0.00000 2.05512 R18 2.63621 0.00001 0.00000 0.00001 0.00001 2.63622 R19 2.05523 0.00000 0.00000 0.00000 0.00001 2.05523 R20 2.04506 0.00000 0.00000 -0.00001 0.00000 2.04505 R21 2.76228 0.00000 -0.00001 -0.00001 -0.00002 2.76226 R22 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R23 2.65652 0.00000 0.00001 0.00000 0.00000 2.65652 R24 2.65833 0.00002 0.00000 0.00003 0.00003 2.65836 R25 2.63421 0.00000 0.00000 0.00000 0.00000 2.63420 R26 2.05726 0.00000 0.00000 0.00000 0.00000 2.05727 R27 2.63894 0.00000 0.00000 -0.00001 0.00000 2.63894 R28 2.05484 0.00000 0.00000 0.00000 0.00001 2.05485 R29 2.64248 0.00000 0.00000 0.00000 0.00001 2.64249 R30 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R31 2.63186 -0.00001 0.00000 -0.00001 -0.00001 2.63185 R32 2.05507 0.00000 0.00000 0.00000 0.00000 2.05508 R33 2.05530 0.00000 0.00001 0.00000 0.00001 2.05531 A1 2.10017 0.00000 0.00001 0.00004 0.00004 2.10022 A2 2.06347 0.00000 0.00002 0.00000 0.00001 2.06348 A3 2.11952 0.00000 -0.00002 -0.00003 -0.00006 2.11946 A4 1.99748 -0.00001 0.00001 -0.00001 0.00000 1.99748 A5 2.11214 0.00000 0.00001 0.00003 0.00004 2.11218 A6 2.17356 0.00001 -0.00002 -0.00002 -0.00004 2.17352 A7 2.26910 0.00004 -0.00001 0.00006 0.00005 2.26916 A8 1.99205 -0.00002 0.00000 -0.00005 -0.00005 1.99200 A9 2.01763 -0.00002 0.00001 -0.00001 -0.00001 2.01763 A10 2.32334 0.00003 -0.00004 0.00001 -0.00003 2.32331 A11 1.99042 -0.00001 0.00001 -0.00001 0.00001 1.99043 A12 1.96736 -0.00001 0.00002 -0.00001 0.00001 1.96737 A13 2.02899 -0.00002 0.00001 -0.00005 -0.00004 2.02895 A14 2.18409 0.00002 -0.00001 0.00003 0.00002 2.18412 A15 2.06925 0.00000 0.00001 0.00001 0.00001 2.06926 A16 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A17 2.08161 0.00000 0.00000 0.00000 0.00000 2.08160 A18 2.08843 0.00000 0.00000 0.00001 0.00001 2.08844 A19 2.09264 0.00000 0.00000 0.00001 0.00000 2.09264 A20 2.09196 0.00000 0.00000 0.00000 0.00000 2.09195 A21 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A22 2.08583 0.00000 0.00000 0.00000 0.00000 2.08584 A23 2.09798 0.00000 0.00000 -0.00001 -0.00001 2.09797 A24 2.09936 0.00000 0.00000 0.00001 0.00001 2.09936 A25 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A26 2.09214 0.00000 0.00000 -0.00001 -0.00001 2.09214 A27 2.08046 0.00000 0.00000 0.00000 0.00000 2.08046 A28 2.09449 -0.00001 0.00000 -0.00002 -0.00002 2.09447 A29 2.08365 0.00000 0.00000 0.00002 0.00002 2.08366 A30 2.10503 0.00000 0.00001 0.00000 0.00000 2.10503 A31 2.20773 0.00001 -0.00002 -0.00001 -0.00004 2.20769 A32 2.03076 -0.00001 0.00001 -0.00002 -0.00001 2.03075 A33 2.04446 0.00000 0.00001 0.00004 0.00005 2.04451 A34 2.07355 0.00000 0.00001 0.00001 0.00002 2.07356 A35 2.14015 0.00001 -0.00001 -0.00001 -0.00002 2.14014 A36 2.06948 0.00000 0.00000 -0.00001 0.00000 2.06948 A37 2.10884 0.00000 0.00000 0.00000 0.00000 2.10883 A38 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A39 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A40 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A41 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A42 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A43 2.08845 0.00000 0.00000 0.00000 0.00000 2.08846 A44 2.09787 0.00000 0.00000 0.00000 -0.00001 2.09787 A45 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A46 2.10066 0.00000 0.00000 0.00000 0.00000 2.10065 A47 2.09355 0.00000 0.00000 -0.00001 0.00000 2.09355 A48 2.08891 0.00000 0.00000 0.00001 0.00000 2.08892 A49 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A50 2.09161 0.00000 0.00000 -0.00001 -0.00002 2.09159 A51 2.08788 0.00000 0.00001 0.00001 0.00002 2.08790 D1 3.13124 0.00000 0.00001 0.00013 0.00014 3.13138 D2 -0.00905 0.00000 0.00000 0.00007 0.00007 -0.00898 D3 -0.00345 0.00000 0.00000 0.00016 0.00016 -0.00330 D4 3.13944 0.00000 -0.00002 0.00011 0.00009 3.13953 D5 3.13236 0.00000 -0.00002 -0.00004 -0.00006 3.13230 D6 -0.03344 0.00000 -0.00005 -0.00008 -0.00013 -0.03357 D7 -0.01636 0.00000 0.00000 -0.00008 -0.00008 -0.01644 D8 3.10103 0.00000 -0.00003 -0.00012 -0.00015 3.10088 D9 2.61123 0.00000 -0.00026 0.00033 0.00007 2.61130 D10 -0.42385 0.00000 -0.00022 0.00035 0.00013 -0.42372 D11 -0.53172 0.00000 -0.00025 0.00039 0.00014 -0.53158 D12 2.71638 0.00000 -0.00021 0.00041 0.00020 2.71659 D13 0.02627 0.00000 0.00000 -0.00017 -0.00017 0.02610 D14 -3.03965 0.00001 0.00003 0.00004 0.00007 -3.03958 D15 3.06007 -0.00001 -0.00004 -0.00020 -0.00024 3.05984 D16 -0.00584 0.00000 -0.00001 0.00001 0.00000 -0.00584 D17 -2.63456 0.00001 0.00012 0.00002 0.00014 -2.63442 D18 0.55225 0.00001 0.00010 0.00012 0.00022 0.55247 D19 0.43211 0.00000 0.00010 -0.00019 -0.00009 0.43202 D20 -2.66427 0.00000 0.00008 -0.00009 -0.00002 -2.66428 D21 -3.14132 0.00000 -0.00005 -0.00011 -0.00016 -3.14148 D22 0.02020 0.00000 -0.00001 0.00005 0.00005 0.02025 D23 -0.04182 0.00000 -0.00003 -0.00020 -0.00023 -0.04205 D24 3.11970 0.00000 0.00001 -0.00004 -0.00002 3.11968 D25 3.12750 0.00000 0.00005 0.00011 0.00016 3.12766 D26 -0.01979 0.00000 0.00008 -0.00005 0.00003 -0.01976 D27 0.03208 0.00001 0.00003 0.00021 0.00024 0.03232 D28 -3.11522 0.00000 0.00006 0.00005 0.00011 -3.11511 D29 0.02793 0.00000 0.00003 0.00013 0.00015 0.02809 D30 -3.12825 0.00000 -0.00003 -0.00004 -0.00007 -3.12832 D31 -3.13366 0.00000 -0.00002 -0.00003 -0.00006 -3.13372 D32 -0.00666 0.00000 -0.00007 -0.00020 -0.00028 -0.00694 D33 -0.00387 0.00000 -0.00001 -0.00007 -0.00008 -0.00395 D34 3.13196 0.00000 0.00001 0.00009 0.00009 3.13205 D35 -3.13081 0.00000 0.00004 0.00010 0.00014 -3.13068 D36 0.00501 0.00000 0.00006 0.00025 0.00031 0.00533 D37 -0.00550 0.00000 0.00000 0.00009 0.00010 -0.00540 D38 3.12399 0.00000 0.00001 -0.00003 -0.00002 3.12397 D39 -3.14132 0.00000 -0.00001 -0.00007 -0.00008 -3.14140 D40 -0.01184 0.00000 -0.00001 -0.00018 -0.00019 -0.01203 D41 -0.00899 0.00000 -0.00001 -0.00017 -0.00018 -0.00917 D42 3.13837 0.00000 -0.00004 0.00000 -0.00005 3.13832 D43 -3.13856 0.00000 -0.00002 -0.00005 -0.00006 -3.13862 D44 0.00881 0.00000 -0.00005 0.00012 0.00007 0.00887 D45 2.80761 0.00000 -0.00002 -0.00053 -0.00055 2.80706 D46 -0.33577 0.00000 -0.00001 -0.00052 -0.00053 -0.33630 D47 -0.30961 0.00000 0.00001 -0.00049 -0.00047 -0.31008 D48 2.83020 0.00000 0.00002 -0.00047 -0.00046 2.82974 D49 -3.12106 0.00000 -0.00001 0.00009 0.00008 -3.12098 D50 0.01113 0.00000 0.00000 -0.00001 -0.00001 0.01112 D51 0.02224 0.00000 -0.00001 0.00007 0.00006 0.02230 D52 -3.12875 0.00000 -0.00001 -0.00002 -0.00003 -3.12878 D53 3.12290 0.00000 0.00001 -0.00008 -0.00007 3.12283 D54 -0.04564 0.00000 0.00002 -0.00017 -0.00015 -0.04579 D55 -0.02047 0.00000 0.00001 -0.00007 -0.00006 -0.02053 D56 3.09418 0.00000 0.00003 -0.00016 -0.00013 3.09404 D57 -0.00978 0.00000 0.00000 -0.00004 -0.00004 -0.00982 D58 3.13536 0.00000 0.00000 0.00004 0.00004 3.13540 D59 3.14129 0.00000 0.00000 0.00005 0.00005 3.14134 D60 0.00324 0.00000 -0.00001 0.00014 0.00013 0.00338 D61 -0.00482 0.00000 0.00000 0.00001 0.00001 -0.00481 D62 -3.13561 0.00000 0.00000 -0.00004 -0.00003 -3.13565 D63 3.13322 0.00000 0.00001 -0.00008 -0.00007 3.13315 D64 0.00243 0.00000 0.00001 -0.00012 -0.00012 0.00231 D65 0.00653 0.00000 0.00000 0.00000 0.00000 0.00652 D66 -3.12296 0.00000 0.00000 0.00000 -0.00001 -3.12297 D67 3.13733 0.00000 0.00000 0.00004 0.00004 3.13737 D68 0.00784 0.00000 0.00000 0.00004 0.00004 0.00788 D69 0.00633 0.00000 -0.00001 0.00003 0.00003 0.00636 D70 -3.10837 0.00000 -0.00002 0.00012 0.00011 -3.10827 D71 3.13585 0.00000 -0.00001 0.00003 0.00003 3.13588 D72 0.02115 0.00000 -0.00002 0.00012 0.00011 0.02125 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.238157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 -DE/DX = 0.0 ! ! R2 R(1,19) 1.35 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.48 -DE/DX = 0.0 ! ! R5 R(2,18) 1.2393 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3578 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,5) 1.467 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0922 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4099 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4068 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,15) 1.089 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3964 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0875 -DE/DX = 0.0 ! ! R18 R(9,10) 1.395 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0876 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0822 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4617 -DE/DX = 0.0 ! ! R22 R(19,31) 1.0912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4058 -DE/DX = 0.0 ! ! R24 R(20,25) 1.4067 -DE/DX = 0.0 ! ! R25 R(21,22) 1.394 -DE/DX = 0.0 ! ! R26 R(21,30) 1.0887 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3965 -DE/DX = 0.0 ! ! R28 R(22,29) 1.0874 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3983 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0873 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3927 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0875 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.3311 -DE/DX = 0.0 ! ! A2 A(2,1,32) 118.2279 -DE/DX = 0.0 ! ! A3 A(19,1,32) 121.4398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4474 -DE/DX = 0.0 ! ! A5 A(1,2,18) 121.0168 -DE/DX = 0.0 ! ! A6 A(3,2,18) 124.5358 -DE/DX = 0.0 ! ! A7 A(2,3,4) 130.0101 -DE/DX = 0.0 ! ! A8 A(2,3,17) 114.136 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.6019 -DE/DX = 0.0 ! ! A10 A(3,4,5) 133.1173 -DE/DX = 0.0 ! ! A11 A(3,4,16) 114.0429 -DE/DX = 0.0 ! ! A12 A(5,4,16) 112.7212 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.2528 -DE/DX = 0.0 ! ! A14 A(4,5,10) 125.1392 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5591 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.0647 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.2672 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6582 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.8995 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.8603 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.2349 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.5094 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.2054 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2843 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.924 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8711 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.2014 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.0056 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.3842 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.6094 -DE/DX = 0.0 ! ! A31 A(1,19,20) 126.4934 -DE/DX = 0.0 ! ! A32 A(1,19,31) 116.3542 -DE/DX = 0.0 ! ! A33 A(20,19,31) 117.1388 -DE/DX = 0.0 ! ! A34 A(19,20,21) 118.8054 -DE/DX = 0.0 ! ! A35 A(19,20,25) 122.6218 -DE/DX = 0.0 ! ! A36 A(21,20,25) 118.5727 -DE/DX = 0.0 ! ! A37 A(20,21,22) 120.8274 -DE/DX = 0.0 ! ! A38 A(20,21,30) 119.1627 -DE/DX = 0.0 ! ! A39 A(22,21,30) 120.0077 -DE/DX = 0.0 ! ! A40 A(21,22,23) 120.0544 -DE/DX = 0.0 ! ! A41 A(21,22,29) 119.8315 -DE/DX = 0.0 ! ! A42 A(23,22,29) 120.1138 -DE/DX = 0.0 ! ! A43 A(22,23,24) 119.6594 -DE/DX = 0.0 ! ! A44 A(22,23,28) 120.1994 -DE/DX = 0.0 ! ! A45 A(24,23,28) 120.1383 -DE/DX = 0.0 ! ! A46 A(23,24,25) 120.3587 -DE/DX = 0.0 ! ! A47 A(23,24,27) 119.9518 -DE/DX = 0.0 ! ! A48 A(25,24,27) 119.6859 -DE/DX = 0.0 ! ! A49 A(20,25,24) 120.5151 -DE/DX = 0.0 ! ! A50 A(20,25,26) 119.8402 -DE/DX = 0.0 ! ! A51 A(24,25,26) 119.6268 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.4067 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -0.5184 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -0.1979 -DE/DX = 0.0 ! ! D4 D(32,1,2,18) 179.8769 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 179.4711 -DE/DX = 0.0 ! ! D6 D(2,1,19,31) -1.9159 -DE/DX = 0.0 ! ! D7 D(32,1,19,20) -0.9372 -DE/DX = 0.0 ! ! D8 D(32,1,19,31) 177.6758 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 149.6123 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -24.2849 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -30.4656 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 155.6372 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.5051 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -174.159 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 175.3293 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) -0.3349 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -150.9491 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 31.6415 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 24.7582 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -152.6512 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.9843 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 1.1575 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -2.3961 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 178.7457 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.1926 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.1341 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 1.8378 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.4888 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 1.6005 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.2356 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.5457 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.3817 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2216 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.4481 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.3824 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.2873 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.315 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 178.9913 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9844 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.6781 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.5153 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.8154 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8261 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.5046 -DE/DX = 0.0 ! ! D45 D(1,19,20,21) 160.864 -DE/DX = 0.0 ! ! D46 D(1,19,20,25) -19.2381 -DE/DX = 0.0 ! ! D47 D(31,19,20,21) -17.7394 -DE/DX = 0.0 ! ! D48 D(31,19,20,25) 162.1585 -DE/DX = 0.0 ! ! D49 D(19,20,21,22) -178.8238 -DE/DX = 0.0 ! ! D50 D(19,20,21,30) 0.6377 -DE/DX = 0.0 ! ! D51 D(25,20,21,22) 1.2742 -DE/DX = 0.0 ! ! D52 D(25,20,21,30) -179.2643 -DE/DX = 0.0 ! ! D53 D(19,20,25,24) 178.9291 -DE/DX = 0.0 ! ! D54 D(19,20,25,26) -2.6149 -DE/DX = 0.0 ! ! D55 D(21,20,25,24) -1.1729 -DE/DX = 0.0 ! ! D56 D(21,20,25,26) 177.2832 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) -0.5604 -DE/DX = 0.0 ! ! D58 D(20,21,22,29) 179.6427 -DE/DX = 0.0 ! ! D59 D(30,21,22,23) 179.9826 -DE/DX = 0.0 ! ! D60 D(30,21,22,29) 0.1858 -DE/DX = 0.0 ! ! D61 D(21,22,23,24) -0.276 -DE/DX = 0.0 ! ! D62 D(21,22,23,28) -179.6573 -DE/DX = 0.0 ! ! D63 D(29,22,23,24) 179.5202 -DE/DX = 0.0 ! ! D64 D(29,22,23,28) 0.139 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 0.374 -DE/DX = 0.0 ! ! D66 D(22,23,24,27) -178.9325 -DE/DX = 0.0 ! ! D67 D(28,23,24,25) 179.7557 -DE/DX = 0.0 ! ! D68 D(28,23,24,27) 0.4491 -DE/DX = 0.0 ! ! D69 D(23,24,25,20) 0.3626 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -178.0967 -DE/DX = 0.0 ! ! D71 D(27,24,25,20) 179.671 -DE/DX = 0.0 ! ! D72 D(27,24,25,26) 1.2117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010795 -0.474260 -0.059493 2 6 0 0.051330 -0.936431 1.351802 3 6 0 1.390821 -0.874848 1.978264 4 6 0 1.739721 -0.671896 3.274678 5 6 0 0.962496 -0.473606 4.502976 6 6 0 1.572836 0.303588 5.508533 7 6 0 0.924923 0.554809 6.714758 8 6 0 -0.336811 0.005016 6.955311 9 6 0 -0.938541 -0.789760 5.977529 10 6 0 -0.300396 -1.036882 4.761889 11 1 0 -0.770136 -1.656067 4.008826 12 1 0 -1.913316 -1.234137 6.165067 13 1 0 -0.843575 0.190680 7.899461 14 1 0 1.408795 1.167283 7.471980 15 1 0 2.559416 0.728023 5.328149 16 1 0 2.815620 -0.575870 3.436134 17 1 0 2.216779 -0.910474 1.268392 18 8 0 -0.973694 -1.335140 1.922871 19 6 0 -1.149421 -0.491456 -0.749416 20 6 0 -1.344986 -0.060144 -2.132313 21 6 0 -2.482750 -0.506813 -2.826694 22 6 0 -2.698498 -0.141317 -4.154473 23 6 0 -1.785149 0.687966 -4.808847 24 6 0 -0.658444 1.153017 -4.123558 25 6 0 -0.440340 0.787169 -2.797568 26 1 0 0.423320 1.180631 -2.266347 27 1 0 0.046821 1.813082 -4.623129 28 1 0 -1.953972 0.979040 -5.842762 29 1 0 -3.581182 -0.500869 -4.677899 30 1 0 -3.195418 -1.153112 -2.317205 31 1 0 -2.019766 -0.887538 -0.223743 32 1 0 0.937109 -0.131747 -0.515538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485597 0.000000 3 C 2.493471 1.480028 0.000000 4 C 3.760976 2.572566 1.357796 0.000000 5 C 4.660671 3.312752 2.592031 1.467009 0.000000 6 C 5.835061 4.596851 3.726209 2.443262 1.409855 7 C 6.912676 5.634559 4.969441 3.742038 2.439473 8 C 7.039745 5.695287 5.341335 4.279866 2.816243 9 C 6.119348 4.732728 4.628961 3.806887 2.426562 10 C 4.864063 3.429650 3.261140 2.550900 1.406845 11 H 4.307870 2.872710 3.066467 2.794092 2.155090 12 H 6.559326 5.207301 5.345626 4.692030 3.407528 13 H 8.032250 6.703960 6.417822 5.367129 3.903752 14 H 7.834038 6.612481 5.861018 4.594501 3.421503 15 H 6.080102 4.987208 3.893140 2.616948 2.162170 16 H 4.482943 3.480768 2.060298 1.092176 2.140719 17 H 2.611499 2.167210 1.089677 2.075979 3.496657 18 O 2.374889 1.239260 2.409537 3.103208 3.338865 19 C 1.349959 2.460675 3.747007 4.957120 5.661107 20 C 2.511218 3.854430 5.004520 6.255015 7.037221 21 C 3.725081 4.905707 6.182849 7.421810 8.099067 22 C 4.921380 6.205870 7.407501 8.670155 9.405569 23 C 5.208891 6.630604 7.654675 8.922853 9.777978 24 C 4.428605 5.903316 6.748627 7.988454 8.926950 25 C 3.048242 4.519934 5.378106 6.614658 7.540254 26 H 2.789094 4.208483 4.814330 5.988967 6.989345 27 H 5.104900 6.577205 7.253254 8.450821 9.452681 28 H 6.278423 7.710513 8.705917 9.974802 10.846671 29 H 5.850870 7.052811 8.316561 9.569992 10.243740 30 H 3.979686 4.904073 6.289839 7.473709 8.016536 31 H 2.078690 2.602724 4.059692 5.139961 5.604204 32 H 1.087819 2.217899 2.641421 3.911737 5.030208 6 7 8 9 10 6 C 0.000000 7 C 1.392078 0.000000 8 C 2.414345 1.397179 0.000000 9 C 2.778917 2.413269 1.396354 0.000000 10 C 2.421432 2.801533 2.428576 1.395020 0.000000 11 H 3.402776 3.883718 3.410094 2.157462 1.082197 12 H 3.866380 3.399719 2.155309 1.087579 2.146935 13 H 3.401224 2.159559 1.087520 2.159653 3.412669 14 H 2.151279 1.087493 2.159850 3.401968 3.888994 15 H 1.089048 2.150408 3.399784 3.867953 3.407942 16 H 2.571536 3.950006 4.760237 4.538520 3.417560 17 H 4.457287 5.786091 6.300793 5.669796 4.307745 18 O 4.693316 5.489885 5.246627 4.091324 2.932970 19 C 6.870568 7.817382 7.763353 6.736858 5.602929 20 C 8.187094 9.154306 9.143608 8.152734 7.040966 21 C 9.304866 10.187177 10.027694 8.943097 7.913926 22 C 10.574305 11.478413 11.358974 10.304145 9.276553 23 C 10.856893 11.838737 11.872637 10.919997 9.837610 24 C 9.923574 10.969685 11.142832 10.290034 9.158331 25 C 8.560259 9.612610 9.784739 8.929571 7.777669 26 H 7.908182 9.016845 9.327317 8.584789 7.405216 27 H 10.356537 11.441240 11.725039 10.959912 9.814347 28 H 11.905734 12.890280 12.936561 11.994959 10.920480 29 H 11.444407 12.296832 12.087739 10.982038 10.008020 30 H 9.279030 10.073260 9.772024 8.603961 7.649068 31 H 6.869102 7.674266 7.427504 6.295585 5.275895 32 H 6.073145 7.262829 7.579918 6.790505 5.495627 11 12 13 14 15 11 H 0.000000 12 H 2.476744 0.000000 13 H 4.307308 2.486478 0.000000 14 H 4.971165 4.302472 2.491920 0.000000 15 H 4.302374 4.955385 4.298922 2.472426 0.000000 16 H 3.788463 5.499384 5.822250 4.615820 2.312033 17 H 4.121596 6.414037 7.385755 6.591996 4.391321 18 O 2.120293 4.346184 6.169658 6.536895 5.323104 19 C 4.913354 6.996083 8.681125 8.768537 7.223531 20 C 6.371107 8.399272 10.047428 10.066396 8.457189 21 C 7.139900 9.039082 10.873076 11.135951 9.666940 22 C 8.523644 10.406905 12.200340 12.399867 10.877570 23 C 9.180202 11.141709 12.752840 12.698415 11.028850 24 C 8.604598 10.636212 12.062892 11.778378 9.993498 25 C 7.239141 9.305060 10.721232 10.441618 8.661946 26 H 6.989205 9.076327 10.292166 9.788072 7.902160 27 H 9.338793 11.380371 12.658603 12.188670 10.320776 28 H 10.266404 12.210150 13.809533 13.734118 12.050848 29 H 9.203024 10.994970 12.890412 13.240172 11.804157 30 H 6.793646 8.579003 10.569636 11.063958 9.752345 31 H 4.479605 6.399090 8.278431 8.671879 7.375802 32 H 5.070316 7.346473 8.607380 8.106196 6.125338 16 17 18 19 20 16 H 0.000000 17 H 2.273693 0.000000 18 O 4.150345 3.284479 0.000000 19 C 5.766065 3.946951 2.807810 0.000000 20 C 6.970238 4.997401 4.267082 1.461738 0.000000 21 C 8.203689 6.246458 5.051904 2.468418 1.405769 22 C 9.392106 7.359281 6.429173 3.757213 2.434690 23 C 9.525968 7.450051 7.075835 4.274829 2.813760 24 C 8.497477 6.449653 6.545961 3.785523 2.430671 25 C 7.163671 5.145318 5.202999 2.516466 1.406730 26 H 6.428583 4.481472 5.082352 2.751449 2.164346 27 H 8.850144 6.843719 7.335043 4.663425 3.413248 28 H 10.548207 8.457774 8.162195 5.362074 3.901052 29 H 10.332581 8.315197 7.145989 4.620230 3.416843 30 H 8.340665 6.496711 4.790348 2.661175 2.157049 31 H 6.072298 4.491693 2.429520 1.091198 2.186903 32 H 4.397927 2.329458 3.323426 2.130187 2.797686 21 22 23 24 25 21 C 0.000000 22 C 1.393963 0.000000 23 C 2.417245 1.396467 0.000000 24 C 2.786573 2.416211 1.398341 0.000000 25 C 2.417991 2.793306 2.421487 1.392719 0.000000 26 H 3.406861 3.880505 3.403581 2.149467 1.087620 27 H 3.873993 3.402365 2.157890 1.087499 2.149999 28 H 3.403533 2.158666 1.087293 2.159705 3.406040 29 H 2.152568 1.087374 2.157825 3.403679 3.880667 30 H 1.088657 2.155507 3.403924 3.875226 3.403805 31 H 2.671078 4.058098 4.853909 4.607127 3.453086 32 H 4.144581 5.143888 5.149284 4.149002 2.819474 26 27 28 29 30 26 H 0.000000 27 H 2.469042 0.000000 28 H 4.299175 2.487228 0.000000 29 H 4.967803 4.303460 2.488945 0.000000 30 H 4.306298 4.962630 4.303116 2.479336 0.000000 31 H 3.797134 5.560460 5.921302 4.735719 2.415630 32 H 2.247587 4.631120 6.162103 6.154385 4.622442 31 32 31 H 0.000000 32 H 3.065856 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116675 0.511537 0.478510 2 6 0 -0.293488 0.139491 0.761390 3 6 0 -1.192403 1.288934 1.008806 4 6 0 -2.519974 1.428232 0.760292 5 6 0 -3.535893 0.527756 0.204265 6 6 0 -4.604372 1.140712 -0.481539 7 6 0 -5.623967 0.381221 -1.048533 8 6 0 -5.614539 -1.009318 -0.912810 9 6 0 -4.576000 -1.624873 -0.211145 10 6 0 -3.544869 -0.871460 0.350297 11 1 0 -2.744041 -1.353571 0.895634 12 1 0 -4.571485 -2.705428 -0.087822 13 1 0 -6.413315 -1.606768 -1.346066 14 1 0 -6.432311 0.873698 -1.583966 15 1 0 -4.619567 2.224880 -0.583388 16 1 0 -2.906406 2.430938 0.955480 17 1 0 -0.682927 2.185039 1.362113 18 8 0 -0.649077 -1.047491 0.781246 19 6 0 2.040855 -0.444948 0.247389 20 6 0 3.455396 -0.232420 -0.053583 21 6 0 4.354549 -1.297185 0.130772 22 6 0 5.716041 -1.133977 -0.119899 23 6 0 6.201681 0.095098 -0.571172 24 6 0 5.314846 1.156845 -0.775073 25 6 0 3.954563 0.996073 -0.523185 26 1 0 3.271110 1.820011 -0.715371 27 1 0 5.685396 2.110784 -1.142970 28 1 0 7.262396 0.223375 -0.772754 29 1 0 6.397980 -1.966895 0.033692 30 1 0 3.976735 -2.255761 0.482286 31 1 0 1.695916 -1.478038 0.314124 32 1 0 1.378521 1.567340 0.470340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4454772 0.1303830 0.1251592 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53718 -11.33140 -11.26625 -11.26050 -11.25321 Alpha occ. eigenvalues -- -11.24748 -11.24723 -11.24699 -11.24440 -11.24377 Alpha occ. eigenvalues -- -11.24317 -11.23897 -11.23840 -11.23704 -11.23427 Alpha occ. eigenvalues -- -11.23278 -11.22898 -11.22677 -1.35884 -1.16286 Alpha occ. eigenvalues -- -1.15070 -1.08726 -1.07375 -1.02157 -1.01725 Alpha occ. eigenvalues -- -1.00749 -0.99182 -0.90622 -0.85230 -0.83318 Alpha occ. eigenvalues -- -0.81966 -0.80804 -0.76024 -0.71791 -0.70855 Alpha occ. eigenvalues -- -0.69040 -0.66878 -0.65125 -0.63650 -0.62709 Alpha occ. eigenvalues -- -0.62038 -0.60378 -0.59533 -0.59132 -0.57756 Alpha occ. eigenvalues -- -0.57659 -0.54512 -0.53610 -0.52916 -0.51239 Alpha occ. eigenvalues -- -0.50444 -0.49843 -0.49387 -0.49236 -0.48107 Alpha occ. eigenvalues -- -0.40855 -0.40382 -0.39646 -0.34167 -0.32764 Alpha occ. eigenvalues -- -0.31417 -0.30189 Alpha virt. eigenvalues -- 0.05140 0.10578 0.13563 0.14889 0.16724 Alpha virt. eigenvalues -- 0.21972 0.23085 0.23266 0.24997 0.26131 Alpha virt. eigenvalues -- 0.28284 0.28974 0.30434 0.31159 0.31630 Alpha virt. eigenvalues -- 0.31766 0.32592 0.34114 0.34643 0.36677 Alpha virt. eigenvalues -- 0.37335 0.38695 0.39014 0.41278 0.43239 Alpha virt. eigenvalues -- 0.46153 0.46679 0.47666 0.48017 0.48579 Alpha virt. eigenvalues -- 0.50359 0.50864 0.52611 0.55157 0.56309 Alpha virt. eigenvalues -- 0.58344 0.61219 0.64325 0.66754 0.71778 Alpha virt. eigenvalues -- 0.72481 0.73449 0.73894 0.74671 0.75358 Alpha virt. eigenvalues -- 0.76278 0.76698 0.76801 0.77610 0.77960 Alpha virt. eigenvalues -- 0.79407 0.80369 0.80800 0.81344 0.82133 Alpha virt. eigenvalues -- 0.82840 0.83179 0.83210 0.83448 0.84011 Alpha virt. eigenvalues -- 0.84100 0.84444 0.84713 0.86317 0.86602 Alpha virt. eigenvalues -- 0.87176 0.88537 0.89994 0.91888 0.92400 Alpha virt. eigenvalues -- 0.94107 0.95177 0.96196 0.99442 1.00387 Alpha virt. eigenvalues -- 1.01829 1.03304 1.07333 1.08521 1.09491 Alpha virt. eigenvalues -- 1.10146 1.10667 1.10811 1.10967 1.11428 Alpha virt. eigenvalues -- 1.12627 1.14068 1.14458 1.15432 1.16197 Alpha virt. eigenvalues -- 1.16446 1.17256 1.18427 1.19194 1.19712 Alpha virt. eigenvalues -- 1.20952 1.21412 1.22086 1.22991 1.23549 Alpha virt. eigenvalues -- 1.26164 1.26619 1.29887 1.30606 1.30844 Alpha virt. eigenvalues -- 1.32323 1.36301 1.36984 1.38422 1.39764 Alpha virt. eigenvalues -- 1.41077 1.43800 1.44203 1.45424 1.46163 Alpha virt. eigenvalues -- 1.46894 1.48798 1.50596 1.51670 1.53777 Alpha virt. eigenvalues -- 1.59921 1.64563 1.65825 1.66015 1.69022 Alpha virt. eigenvalues -- 1.70018 1.70124 1.71396 1.71851 1.72009 Alpha virt. eigenvalues -- 1.75347 1.75718 1.76309 1.76535 1.77602 Alpha virt. eigenvalues -- 1.78447 1.79884 1.80117 1.82735 1.85636 Alpha virt. eigenvalues -- 1.90557 1.99739 2.02982 2.06144 2.07398 Alpha virt. eigenvalues -- 2.09444 2.09725 2.10162 2.11172 2.12236 Alpha virt. eigenvalues -- 2.14365 2.15736 2.18657 2.20660 2.22544 Alpha virt. eigenvalues -- 2.23004 2.23862 2.26329 2.27924 2.29577 Alpha virt. eigenvalues -- 2.30888 2.31744 2.32724 2.34510 2.36820 Alpha virt. eigenvalues -- 2.38025 2.38741 2.42667 2.44085 2.45347 Alpha virt. eigenvalues -- 2.45855 2.46697 2.46831 2.47928 2.50527 Alpha virt. eigenvalues -- 2.52243 2.54535 2.56784 2.57910 2.60636 Alpha virt. eigenvalues -- 2.61391 2.62889 2.63924 2.64262 2.65962 Alpha virt. eigenvalues -- 2.68858 2.69757 2.76928 2.80649 2.85565 Alpha virt. eigenvalues -- 2.87908 2.90041 2.91472 2.91586 2.92690 Alpha virt. eigenvalues -- 2.94797 2.98229 2.99224 3.00327 3.05726 Alpha virt. eigenvalues -- 3.07281 3.08992 3.09565 3.10086 3.10309 Alpha virt. eigenvalues -- 3.11575 3.11997 3.14459 3.23182 3.27412 Alpha virt. eigenvalues -- 3.30089 3.33689 3.41799 3.47509 3.54247 Alpha virt. eigenvalues -- 3.63741 3.79020 3.80061 4.39506 4.50127 Alpha virt. eigenvalues -- 4.50988 4.51955 4.52794 4.53260 4.54587 Alpha virt. eigenvalues -- 4.58583 4.61526 4.71169 4.73437 4.74355 Alpha virt. eigenvalues -- 4.75901 4.83676 4.86776 5.01612 5.13541 Alpha virt. eigenvalues -- 5.15977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266246 0.368402 -0.108129 0.003997 -0.000020 -0.000002 2 C 0.368402 4.272529 0.380833 -0.034355 -0.001116 0.000056 3 C -0.108129 0.380833 5.210405 0.597393 -0.042984 0.001918 4 C 0.003997 -0.034355 0.597393 4.887019 0.391753 -0.044479 5 C -0.000020 -0.001116 -0.042984 0.391753 4.770731 0.538795 6 C -0.000002 0.000056 0.001918 -0.044479 0.538795 4.938645 7 C 0.000000 0.000002 -0.000132 0.003317 -0.040212 0.548633 8 C 0.000000 -0.000001 0.000021 0.000064 -0.026023 -0.046635 9 C 0.000002 -0.000029 -0.000082 0.003918 -0.042768 -0.036795 10 C -0.000089 0.001248 -0.004920 -0.037367 0.564749 -0.039638 11 H 0.000322 -0.002495 0.000490 -0.001668 -0.022222 0.002676 12 H 0.000000 0.000002 0.000001 -0.000106 0.001743 0.000324 13 H 0.000000 0.000000 0.000000 0.000003 0.000195 0.002505 14 H 0.000000 0.000000 0.000001 -0.000106 0.001832 -0.029476 15 H 0.000000 0.000004 0.000232 -0.000956 -0.037959 0.379675 16 H -0.000113 0.001953 -0.038270 0.390828 -0.044030 -0.001782 17 H 0.002632 -0.034924 0.378200 -0.028491 0.002008 -0.000104 18 O -0.090951 0.549326 -0.075287 0.001537 -0.001037 0.000039 19 C 0.604454 -0.034611 0.006979 -0.000192 0.000004 0.000000 20 C -0.051496 0.001834 0.000005 0.000001 0.000000 0.000000 21 C 0.002073 -0.000098 0.000000 0.000000 0.000000 0.000000 22 C -0.000125 0.000001 0.000000 0.000000 0.000000 0.000000 23 C 0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000063 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.008350 0.000150 -0.000009 0.000000 0.000000 0.000000 26 H 0.002042 0.000019 0.000001 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000095 -0.000002 0.000000 0.000000 0.000000 0.000000 31 H -0.035073 -0.004090 0.000683 -0.000005 0.000000 0.000000 32 H 0.378641 -0.028019 0.001949 0.000111 -0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000089 0.000322 0.000000 2 C 0.000002 -0.000001 -0.000029 0.001248 -0.002495 0.000002 3 C -0.000132 0.000021 -0.000082 -0.004920 0.000490 0.000001 4 C 0.003317 0.000064 0.003918 -0.037367 -0.001668 -0.000106 5 C -0.040212 -0.026023 -0.042768 0.564749 -0.022222 0.001743 6 C 0.548633 -0.046635 -0.036795 -0.039638 0.002676 0.000324 7 C 4.900639 0.547302 -0.042739 -0.034510 -0.000019 0.002374 8 C 0.547302 4.888189 0.545281 -0.044345 0.002081 -0.031070 9 C -0.042739 0.545281 4.931118 0.526976 -0.025689 0.382041 10 C -0.034510 -0.044345 0.526976 4.935795 0.362997 -0.027257 11 H -0.000019 0.002081 -0.025689 0.362997 0.382591 -0.000937 12 H 0.002374 -0.031070 0.382041 -0.027257 -0.000937 0.469318 13 H -0.030241 0.381332 -0.029397 0.002273 -0.000078 -0.001384 14 H 0.381904 -0.029412 0.002383 0.000187 0.000008 -0.000106 15 H -0.027875 0.002424 0.000085 0.002680 -0.000089 0.000010 16 H 0.000226 0.000002 -0.000091 0.002119 -0.000055 0.000002 17 H 0.000002 0.000000 0.000002 0.000033 -0.000028 0.000000 18 O -0.000002 0.000000 0.000375 -0.015377 0.015659 -0.000012 19 C 0.000000 0.000000 0.000000 0.000006 -0.000012 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000003 -0.000003 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000113 0.002632 -0.090951 2 C 0.000000 0.000000 0.000004 0.001953 -0.034924 0.549326 3 C 0.000000 0.000001 0.000232 -0.038270 0.378200 -0.075287 4 C 0.000003 -0.000106 -0.000956 0.390828 -0.028491 0.001537 5 C 0.000195 0.001832 -0.037959 -0.044030 0.002008 -0.001037 6 C 0.002505 -0.029476 0.379675 -0.001782 -0.000104 0.000039 7 C -0.030241 0.381904 -0.027875 0.000226 0.000002 -0.000002 8 C 0.381332 -0.029412 0.002424 0.000002 0.000000 0.000000 9 C -0.029397 0.002383 0.000085 -0.000091 0.000002 0.000375 10 C 0.002273 0.000187 0.002680 0.002119 0.000033 -0.015377 11 H -0.000078 0.000008 -0.000089 -0.000055 -0.000028 0.015659 12 H -0.001384 -0.000106 0.000010 0.000002 0.000000 -0.000012 13 H 0.471868 -0.001359 -0.000104 0.000000 0.000000 0.000000 14 H -0.001359 0.474316 -0.001553 -0.000008 0.000000 0.000000 15 H -0.000104 -0.001553 0.478072 0.003310 -0.000018 0.000000 16 H 0.000000 -0.000008 0.003310 0.488197 -0.004176 -0.000032 17 H 0.000000 0.000000 -0.000018 -0.004176 0.485014 0.002075 18 O 0.000000 0.000000 0.000000 -0.000032 0.002075 8.211159 19 C 0.000000 0.000000 0.000000 0.000002 -0.000275 0.003994 20 C 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000952 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000005 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 31 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.011733 32 H 0.000000 0.000000 0.000000 -0.000014 0.001723 0.001882 19 20 21 22 23 24 1 C 0.604454 -0.051496 0.002073 -0.000125 0.000019 0.000063 2 C -0.034611 0.001834 -0.000098 0.000001 0.000000 0.000000 3 C 0.006979 0.000005 0.000000 0.000000 0.000000 0.000000 4 C -0.000192 0.000001 0.000000 0.000000 0.000000 0.000000 5 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000275 -0.000011 0.000000 0.000000 0.000000 0.000000 18 O 0.003994 0.000952 -0.000020 0.000000 0.000000 0.000000 19 C 4.918289 0.361423 -0.039809 0.003688 0.000072 0.003468 20 C 0.361423 4.775659 0.548865 -0.040616 -0.026878 -0.039356 21 C -0.039809 0.548865 4.927536 0.540373 -0.046235 -0.035061 22 C 0.003688 -0.040616 0.540373 4.899035 0.550494 -0.042357 23 C 0.000072 -0.026878 -0.046235 0.550494 4.891296 0.544503 24 C 0.003468 -0.039356 -0.035061 -0.042357 0.544503 4.901602 25 C -0.042291 0.555638 -0.041236 -0.034254 -0.046008 0.544914 26 H -0.001975 -0.031092 0.002675 0.000087 0.002334 -0.028706 27 H -0.000101 0.001770 0.000272 0.002341 -0.029255 0.381798 28 H 0.000003 0.000250 0.002348 -0.029239 0.381463 -0.029603 29 H -0.000111 0.001710 -0.027966 0.381086 -0.029118 0.002341 30 H -0.000779 -0.034600 0.379523 -0.027466 0.002308 0.000115 31 H 0.382612 -0.038328 -0.000701 0.000128 -0.000002 -0.000065 32 H -0.034858 -0.002231 0.000067 0.000000 -0.000003 0.000026 25 26 27 28 29 30 1 C -0.008350 0.002042 0.000000 0.000000 0.000001 0.000095 2 C 0.000150 0.000019 0.000000 0.000000 0.000000 -0.000002 3 C -0.000009 0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000001 -0.000005 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 19 C -0.042291 -0.001975 -0.000101 0.000003 -0.000111 -0.000779 20 C 0.555638 -0.031092 0.001770 0.000250 0.001710 -0.034600 21 C -0.041236 0.002675 0.000272 0.002348 -0.027966 0.379523 22 C -0.034254 0.000087 0.002341 -0.029239 0.381086 -0.027466 23 C -0.046008 0.002334 -0.029255 0.381463 -0.029118 0.002308 24 C 0.544914 -0.028706 0.381798 -0.029603 0.002341 0.000115 25 C 4.918499 0.377753 -0.028823 0.002359 0.000266 0.002547 26 H 0.377753 0.465274 -0.001348 -0.000100 0.000010 -0.000105 27 H -0.028823 -0.001348 0.467794 -0.001344 -0.000103 0.000010 28 H 0.002359 -0.000100 -0.001344 0.466562 -0.001325 -0.000100 29 H 0.000266 0.000010 -0.000103 -0.001325 0.465963 -0.001335 30 H 0.002547 -0.000105 0.000010 -0.000100 -0.001335 0.461321 31 H 0.002152 -0.000010 0.000001 0.000000 -0.000004 0.002720 32 H 0.001617 0.001272 0.000002 0.000000 0.000000 0.000006 31 32 1 C -0.035073 0.378641 2 C -0.004090 -0.028019 3 C 0.000683 0.001949 4 C -0.000005 0.000111 5 C 0.000000 -0.000002 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000003 0.000000 11 H -0.000003 -0.000005 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000014 17 H -0.000019 0.001723 18 O 0.011733 0.001882 19 C 0.382612 -0.034858 20 C -0.038328 -0.002231 21 C -0.000701 0.000067 22 C 0.000128 0.000000 23 C -0.000002 -0.000003 24 C -0.000065 0.000026 25 C 0.002152 0.001617 26 H -0.000010 0.001272 27 H 0.000001 0.000002 28 H 0.000000 0.000000 29 H -0.000004 0.000000 30 H 0.002720 0.000006 31 H 0.426720 0.002793 32 H 0.002793 0.475901 Mulliken charges: 1 1 C -0.334643 2 C 0.563384 3 C -0.309298 4 C -0.132216 5 C -0.013438 6 C -0.214357 7 C -0.208670 8 C -0.189210 9 C -0.214590 10 C -0.195563 11 H 0.286477 12 H 0.205058 13 H 0.204387 14 H 0.201388 15 H 0.202060 16 H 0.201933 17 H 0.196364 18 O -0.616015 19 C -0.129979 20 C 0.016502 21 C -0.212604 22 C -0.203176 23 C -0.194993 24 C -0.203683 25 C -0.204925 26 H 0.211874 27 H 0.206985 28 H 0.208725 29 H 0.208585 30 H 0.215744 31 H 0.248754 32 H 0.199139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135504 2 C 0.563384 3 C -0.112934 4 C 0.069716 5 C -0.013438 6 C -0.012297 7 C -0.007282 8 C 0.015176 9 C -0.009533 10 C 0.090915 18 O -0.616015 19 C 0.118776 20 C 0.016502 21 C 0.003140 22 C 0.005409 23 C 0.013732 24 C 0.003302 25 C 0.006950 Electronic spatial extent (au): = 8227.9987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4990 Y= 2.1810 Z= -0.6588 Tot= 2.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0662 YY= -94.1531 ZZ= -110.6431 XY= -2.8626 XZ= 2.4408 YZ= -0.2619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.8879 YY= 1.8011 ZZ= -14.6890 XY= -2.8626 XZ= 2.4408 YZ= -0.2619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0014 YYY= -0.8435 ZZZ= 4.2219 XYY= -2.0127 XXY= -10.3575 XXZ= -50.0486 XZZ= -8.8313 YZZ= 2.1677 YYZ= 1.1426 XYZ= -13.4422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9210.6568 YYYY= -761.7592 ZZZZ= -391.1685 XXXY= -5.7378 XXXZ= 130.4915 YYYX= -2.9266 YYYZ= -7.5612 ZZZX= 11.5575 ZZZY= -6.8958 XXYY= -1652.6830 XXZZ= -1879.3353 YYZZ= -201.4225 XXYZ= -57.6749 YYXZ= 1.9441 ZZXY= 8.1606 N-N= 1.071713499439D+03 E-N=-3.838118700759D+03 KE= 7.251271914788D+02 1\1\GINC-COMPUTE-0-4\FOpt\RMP2-FC\6-31G(d)\C17H14O1\ZDANOVSKAIA\19-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\cis,trans dibenzy lideneacetone\\0,1\C,0.0107945447,-0.4742604582,-0.0594930793\C,0.0513 303377,-0.9364308152,1.3518015343\C,1.390820596,-0.874847667,1.9782643 377\C,1.7397214542,-0.6718958946,3.2746777696\C,0.9624960571,-0.473606 0719,4.502975797\C,1.5728360098,0.3035880337,5.5085327569\C,0.92492303 45,0.5548090088,6.7147577616\C,-0.3368106228,0.0050159515,6.955311081\ C,-0.9385405572,-0.7897597887,5.9775292609\C,-0.300395592,-1.036882441 8,4.7618886656\H,-0.7701359032,-1.6560673466,4.0088260105\H,-1.9133161 351,-1.2341369181,6.1650665582\H,-0.8435750566,0.1906796091,7.89946068 16\H,1.4087952379,1.1672829546,7.4719798798\H,2.5594164435,0.728023284 ,5.3281487988\H,2.815620321,-0.5758698056,3.4361339697\H,2.2167787667, -0.9104736355,1.2683916488\O,-0.9736942648,-1.3351399494,1.9228706134\ C,-1.1494211072,-0.4914561748,-0.7494162951\C,-1.3449858641,-0.0601442 316,-2.1323128593\C,-2.4827503333,-0.5068131994,-2.82669394\C,-2.69849 78164,-0.1413172561,-4.1544734456\C,-1.7851494144,0.6879661054,-4.8088 468408\C,-0.6584438705,1.1530172929,-4.1235582862\C,-0.4403398963,0.78 71693504,-2.7975675687\H,0.4233204767,1.180630929,-2.2663470465\H,0.04 68205196,1.8130819245,-4.6231286574\H,-1.953972278,0.9790401844,-5.842 7623816\H,-3.5811816907,-0.5008689972,-4.6778991044\H,-3.1954176768,-1 .1531115777,-2.3172054237\H,-2.0197660974,-0.8875377709,-0.2237434523\ H,0.9371088997,-0.1317465002,-0.5155379188\\Version=EM64L-G09RevD.01\S tate=1-A\HF=-726.7447839\MP2=-729.0655309\RMSD=1.403e-09\RMSF=8.893e-0 6\Dipole=0.5272026,0.4489294,-0.5990299\PG=C01 [X(C17H14O1)]\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 19 hours 43 minutes 14.4 seconds. File lengths (MBytes): RWF= 11189 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 19 16:46:10 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" ------------------------------ cis,trans dibenzylideneacetone ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0107945447,-0.4742604582,-0.0594930793 C,0,0.0513303377,-0.9364308152,1.3518015343 C,0,1.390820596,-0.874847667,1.9782643377 C,0,1.7397214542,-0.6718958946,3.2746777696 C,0,0.9624960571,-0.4736060719,4.502975797 C,0,1.5728360098,0.3035880337,5.5085327569 C,0,0.9249230345,0.5548090088,6.7147577616 C,0,-0.3368106228,0.0050159515,6.955311081 C,0,-0.9385405572,-0.7897597887,5.9775292609 C,0,-0.300395592,-1.0368824418,4.7618886656 H,0,-0.7701359032,-1.6560673466,4.0088260105 H,0,-1.9133161351,-1.2341369181,6.1650665582 H,0,-0.8435750566,0.1906796091,7.8994606816 H,0,1.4087952379,1.1672829546,7.4719798798 H,0,2.5594164435,0.728023284,5.3281487988 H,0,2.815620321,-0.5758698056,3.4361339697 H,0,2.2167787667,-0.9104736355,1.2683916488 O,0,-0.9736942648,-1.3351399494,1.9228706134 C,0,-1.1494211072,-0.4914561748,-0.7494162951 C,0,-1.3449858641,-0.0601442316,-2.1323128593 C,0,-2.4827503333,-0.5068131994,-2.82669394 C,0,-2.6984978164,-0.1413172561,-4.1544734456 C,0,-1.7851494144,0.6879661054,-4.8088468408 C,0,-0.6584438705,1.1530172929,-4.1235582862 C,0,-0.4403398963,0.7871693504,-2.7975675687 H,0,0.4233204767,1.180630929,-2.2663470465 H,0,0.0468205196,1.8130819245,-4.6231286574 H,0,-1.953972278,0.9790401844,-5.8427623816 H,0,-3.5811816907,-0.5008689972,-4.6778991044 H,0,-3.1954176768,-1.1531115777,-2.3172054237 H,0,-2.0197660974,-0.8875377709,-0.2237434523 H,0,0.9371088997,-0.1317465002,-0.5155379188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.35 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.48 calculate D2E/DX2 analytically ! ! R5 R(2,18) 1.2393 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3578 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.467 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4099 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4068 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3921 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.089 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3972 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0875 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3964 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0875 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.395 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0876 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0822 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.4617 calculate D2E/DX2 analytically ! ! R22 R(19,31) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4058 calculate D2E/DX2 analytically ! ! R24 R(20,25) 1.4067 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.394 calculate D2E/DX2 analytically ! ! R26 R(21,30) 1.0887 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3965 calculate D2E/DX2 analytically ! ! R28 R(22,29) 1.0874 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.3983 calculate D2E/DX2 analytically ! ! R30 R(23,28) 1.0873 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.3927 calculate D2E/DX2 analytically ! ! R32 R(24,27) 1.0875 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 120.3311 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 118.2279 calculate D2E/DX2 analytically ! ! A3 A(19,1,32) 121.4398 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4474 calculate D2E/DX2 analytically ! ! A5 A(1,2,18) 121.0168 calculate D2E/DX2 analytically ! ! A6 A(3,2,18) 124.5358 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 130.0101 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 114.136 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 115.6019 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 133.1173 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 114.0429 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 112.7212 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.2528 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 125.1392 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 118.5591 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 121.0647 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 119.2672 calculate D2E/DX2 analytically ! ! A18 A(7,6,15) 119.6582 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.8995 calculate D2E/DX2 analytically ! ! A20 A(6,7,14) 119.8603 calculate D2E/DX2 analytically ! ! A21 A(8,7,14) 120.2349 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 119.5094 calculate D2E/DX2 analytically ! ! A23 A(7,8,13) 120.2054 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 120.2843 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.924 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 119.8711 calculate D2E/DX2 analytically ! ! A27 A(10,9,12) 119.2014 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 120.0056 calculate D2E/DX2 analytically ! ! A29 A(5,10,11) 119.3842 calculate D2E/DX2 analytically ! ! A30 A(9,10,11) 120.6094 calculate D2E/DX2 analytically ! ! A31 A(1,19,20) 126.4934 calculate D2E/DX2 analytically ! ! A32 A(1,19,31) 116.3542 calculate D2E/DX2 analytically ! ! A33 A(20,19,31) 117.1388 calculate D2E/DX2 analytically ! ! A34 A(19,20,21) 118.8054 calculate D2E/DX2 analytically ! ! A35 A(19,20,25) 122.6218 calculate D2E/DX2 analytically ! ! A36 A(21,20,25) 118.5727 calculate D2E/DX2 analytically ! ! A37 A(20,21,22) 120.8274 calculate D2E/DX2 analytically ! ! A38 A(20,21,30) 119.1627 calculate D2E/DX2 analytically ! ! A39 A(22,21,30) 120.0077 calculate D2E/DX2 analytically ! ! A40 A(21,22,23) 120.0544 calculate D2E/DX2 analytically ! ! A41 A(21,22,29) 119.8315 calculate D2E/DX2 analytically ! ! A42 A(23,22,29) 120.1138 calculate D2E/DX2 analytically ! ! A43 A(22,23,24) 119.6594 calculate D2E/DX2 analytically ! ! A44 A(22,23,28) 120.1994 calculate D2E/DX2 analytically ! ! A45 A(24,23,28) 120.1383 calculate D2E/DX2 analytically ! ! A46 A(23,24,25) 120.3587 calculate D2E/DX2 analytically ! ! A47 A(23,24,27) 119.9518 calculate D2E/DX2 analytically ! ! A48 A(25,24,27) 119.6859 calculate D2E/DX2 analytically ! ! A49 A(20,25,24) 120.5151 calculate D2E/DX2 analytically ! ! A50 A(20,25,26) 119.8402 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 119.6268 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 179.4067 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,18) -0.5184 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -0.1979 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,18) 179.8769 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,20) 179.4711 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,31) -1.9159 calculate D2E/DX2 analytically ! ! D7 D(32,1,19,20) -0.9372 calculate D2E/DX2 analytically ! ! D8 D(32,1,19,31) 177.6758 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 149.6123 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -24.2849 calculate D2E/DX2 analytically ! ! D11 D(18,2,3,4) -30.4656 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,17) 155.6372 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.5051 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -174.159 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 175.3293 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,16) -0.3349 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -150.9491 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 31.6415 calculate D2E/DX2 analytically ! ! D19 D(16,4,5,6) 24.7582 calculate D2E/DX2 analytically ! ! D20 D(16,4,5,10) -152.6512 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -179.9843 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,15) 1.1575 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) -2.3961 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,15) 178.7457 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,9) 179.1926 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,11) -1.1341 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,9) 1.8378 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,11) -178.4888 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,8) 1.6005 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,14) -179.2356 calculate D2E/DX2 analytically ! ! D31 D(15,6,7,8) -179.5457 calculate D2E/DX2 analytically ! ! D32 D(15,6,7,14) -0.3817 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,9) -0.2216 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,13) 179.4481 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,9) -179.3824 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,13) 0.2873 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,10) -0.315 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,12) 178.9913 calculate D2E/DX2 analytically ! ! D39 D(13,8,9,10) -179.9844 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,12) -0.6781 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,5) -0.5153 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 179.8154 calculate D2E/DX2 analytically ! ! D43 D(12,9,10,5) -179.8261 calculate D2E/DX2 analytically ! ! D44 D(12,9,10,11) 0.5046 calculate D2E/DX2 analytically ! ! D45 D(1,19,20,21) 160.864 calculate D2E/DX2 analytically ! ! D46 D(1,19,20,25) -19.2381 calculate D2E/DX2 analytically ! ! D47 D(31,19,20,21) -17.7394 calculate D2E/DX2 analytically ! ! D48 D(31,19,20,25) 162.1585 calculate D2E/DX2 analytically ! ! D49 D(19,20,21,22) -178.8238 calculate D2E/DX2 analytically ! ! D50 D(19,20,21,30) 0.6377 calculate D2E/DX2 analytically ! ! D51 D(25,20,21,22) 1.2742 calculate D2E/DX2 analytically ! ! D52 D(25,20,21,30) -179.2643 calculate D2E/DX2 analytically ! ! D53 D(19,20,25,24) 178.9291 calculate D2E/DX2 analytically ! ! D54 D(19,20,25,26) -2.6149 calculate D2E/DX2 analytically ! ! D55 D(21,20,25,24) -1.1729 calculate D2E/DX2 analytically ! ! D56 D(21,20,25,26) 177.2832 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) -0.5604 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,29) 179.6427 calculate D2E/DX2 analytically ! ! D59 D(30,21,22,23) 179.9826 calculate D2E/DX2 analytically ! ! D60 D(30,21,22,29) 0.1858 calculate D2E/DX2 analytically ! ! D61 D(21,22,23,24) -0.276 calculate D2E/DX2 analytically ! ! D62 D(21,22,23,28) -179.6573 calculate D2E/DX2 analytically ! ! D63 D(29,22,23,24) 179.5202 calculate D2E/DX2 analytically ! ! D64 D(29,22,23,28) 0.139 calculate D2E/DX2 analytically ! ! D65 D(22,23,24,25) 0.374 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,27) -178.9325 calculate D2E/DX2 analytically ! ! D67 D(28,23,24,25) 179.7557 calculate D2E/DX2 analytically ! ! D68 D(28,23,24,27) 0.4491 calculate D2E/DX2 analytically ! ! D69 D(23,24,25,20) 0.3626 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,26) -178.0967 calculate D2E/DX2 analytically ! ! D71 D(27,24,25,20) 179.671 calculate D2E/DX2 analytically ! ! D72 D(27,24,25,26) 1.2117 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010795 -0.474260 -0.059493 2 6 0 0.051330 -0.936431 1.351802 3 6 0 1.390821 -0.874848 1.978264 4 6 0 1.739721 -0.671896 3.274678 5 6 0 0.962496 -0.473606 4.502976 6 6 0 1.572836 0.303588 5.508533 7 6 0 0.924923 0.554809 6.714758 8 6 0 -0.336811 0.005016 6.955311 9 6 0 -0.938541 -0.789760 5.977529 10 6 0 -0.300396 -1.036882 4.761889 11 1 0 -0.770136 -1.656067 4.008826 12 1 0 -1.913316 -1.234137 6.165067 13 1 0 -0.843575 0.190680 7.899461 14 1 0 1.408795 1.167283 7.471980 15 1 0 2.559416 0.728023 5.328149 16 1 0 2.815620 -0.575870 3.436134 17 1 0 2.216779 -0.910474 1.268392 18 8 0 -0.973694 -1.335140 1.922871 19 6 0 -1.149421 -0.491456 -0.749416 20 6 0 -1.344986 -0.060144 -2.132313 21 6 0 -2.482750 -0.506813 -2.826694 22 6 0 -2.698498 -0.141317 -4.154473 23 6 0 -1.785149 0.687966 -4.808847 24 6 0 -0.658444 1.153017 -4.123558 25 6 0 -0.440340 0.787169 -2.797568 26 1 0 0.423320 1.180631 -2.266347 27 1 0 0.046821 1.813082 -4.623129 28 1 0 -1.953972 0.979040 -5.842762 29 1 0 -3.581182 -0.500869 -4.677899 30 1 0 -3.195418 -1.153112 -2.317205 31 1 0 -2.019766 -0.887538 -0.223743 32 1 0 0.937109 -0.131747 -0.515538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485597 0.000000 3 C 2.493471 1.480028 0.000000 4 C 3.760976 2.572566 1.357796 0.000000 5 C 4.660671 3.312752 2.592031 1.467009 0.000000 6 C 5.835061 4.596851 3.726209 2.443262 1.409855 7 C 6.912676 5.634559 4.969441 3.742038 2.439473 8 C 7.039745 5.695287 5.341335 4.279866 2.816243 9 C 6.119348 4.732728 4.628961 3.806887 2.426562 10 C 4.864063 3.429650 3.261140 2.550900 1.406845 11 H 4.307870 2.872710 3.066467 2.794092 2.155090 12 H 6.559326 5.207301 5.345626 4.692030 3.407528 13 H 8.032250 6.703960 6.417822 5.367129 3.903752 14 H 7.834038 6.612481 5.861018 4.594501 3.421503 15 H 6.080102 4.987208 3.893140 2.616948 2.162170 16 H 4.482943 3.480768 2.060298 1.092176 2.140719 17 H 2.611499 2.167210 1.089677 2.075979 3.496657 18 O 2.374889 1.239260 2.409537 3.103208 3.338865 19 C 1.349959 2.460675 3.747007 4.957120 5.661107 20 C 2.511218 3.854430 5.004520 6.255015 7.037221 21 C 3.725081 4.905707 6.182849 7.421810 8.099067 22 C 4.921380 6.205870 7.407501 8.670155 9.405569 23 C 5.208891 6.630604 7.654675 8.922853 9.777978 24 C 4.428605 5.903316 6.748627 7.988454 8.926950 25 C 3.048242 4.519934 5.378106 6.614658 7.540254 26 H 2.789094 4.208483 4.814330 5.988967 6.989345 27 H 5.104900 6.577205 7.253254 8.450821 9.452681 28 H 6.278423 7.710513 8.705917 9.974802 10.846671 29 H 5.850870 7.052811 8.316561 9.569992 10.243740 30 H 3.979686 4.904073 6.289839 7.473709 8.016536 31 H 2.078690 2.602724 4.059692 5.139961 5.604204 32 H 1.087819 2.217899 2.641421 3.911737 5.030208 6 7 8 9 10 6 C 0.000000 7 C 1.392078 0.000000 8 C 2.414345 1.397179 0.000000 9 C 2.778917 2.413269 1.396354 0.000000 10 C 2.421432 2.801533 2.428576 1.395020 0.000000 11 H 3.402776 3.883718 3.410094 2.157462 1.082197 12 H 3.866380 3.399719 2.155309 1.087579 2.146935 13 H 3.401224 2.159559 1.087520 2.159653 3.412669 14 H 2.151279 1.087493 2.159850 3.401968 3.888994 15 H 1.089048 2.150408 3.399784 3.867953 3.407942 16 H 2.571536 3.950006 4.760237 4.538520 3.417560 17 H 4.457287 5.786091 6.300793 5.669796 4.307745 18 O 4.693316 5.489885 5.246627 4.091324 2.932970 19 C 6.870568 7.817382 7.763353 6.736858 5.602929 20 C 8.187094 9.154306 9.143608 8.152734 7.040966 21 C 9.304866 10.187177 10.027694 8.943097 7.913926 22 C 10.574305 11.478413 11.358974 10.304145 9.276553 23 C 10.856893 11.838737 11.872637 10.919997 9.837610 24 C 9.923574 10.969685 11.142832 10.290034 9.158331 25 C 8.560259 9.612610 9.784739 8.929571 7.777669 26 H 7.908182 9.016845 9.327317 8.584789 7.405216 27 H 10.356537 11.441240 11.725039 10.959912 9.814347 28 H 11.905734 12.890280 12.936561 11.994959 10.920480 29 H 11.444407 12.296832 12.087739 10.982038 10.008020 30 H 9.279030 10.073260 9.772024 8.603961 7.649068 31 H 6.869102 7.674266 7.427504 6.295585 5.275895 32 H 6.073145 7.262829 7.579918 6.790505 5.495627 11 12 13 14 15 11 H 0.000000 12 H 2.476744 0.000000 13 H 4.307308 2.486478 0.000000 14 H 4.971165 4.302472 2.491920 0.000000 15 H 4.302374 4.955385 4.298922 2.472426 0.000000 16 H 3.788463 5.499384 5.822250 4.615820 2.312033 17 H 4.121596 6.414037 7.385755 6.591996 4.391321 18 O 2.120293 4.346184 6.169658 6.536895 5.323104 19 C 4.913354 6.996083 8.681125 8.768537 7.223531 20 C 6.371107 8.399272 10.047428 10.066396 8.457189 21 C 7.139900 9.039082 10.873076 11.135951 9.666940 22 C 8.523644 10.406905 12.200340 12.399867 10.877570 23 C 9.180202 11.141709 12.752840 12.698415 11.028850 24 C 8.604598 10.636212 12.062892 11.778378 9.993498 25 C 7.239141 9.305060 10.721232 10.441618 8.661946 26 H 6.989205 9.076327 10.292166 9.788072 7.902160 27 H 9.338793 11.380371 12.658603 12.188670 10.320776 28 H 10.266404 12.210150 13.809533 13.734118 12.050848 29 H 9.203024 10.994970 12.890412 13.240172 11.804157 30 H 6.793646 8.579003 10.569636 11.063958 9.752345 31 H 4.479605 6.399090 8.278431 8.671879 7.375802 32 H 5.070316 7.346473 8.607380 8.106196 6.125338 16 17 18 19 20 16 H 0.000000 17 H 2.273693 0.000000 18 O 4.150345 3.284479 0.000000 19 C 5.766065 3.946951 2.807810 0.000000 20 C 6.970238 4.997401 4.267082 1.461738 0.000000 21 C 8.203689 6.246458 5.051904 2.468418 1.405769 22 C 9.392106 7.359281 6.429173 3.757213 2.434690 23 C 9.525968 7.450051 7.075835 4.274829 2.813760 24 C 8.497477 6.449653 6.545961 3.785523 2.430671 25 C 7.163671 5.145318 5.202999 2.516466 1.406730 26 H 6.428583 4.481472 5.082352 2.751449 2.164346 27 H 8.850144 6.843719 7.335043 4.663425 3.413248 28 H 10.548207 8.457774 8.162195 5.362074 3.901052 29 H 10.332581 8.315197 7.145989 4.620230 3.416843 30 H 8.340665 6.496711 4.790348 2.661175 2.157049 31 H 6.072298 4.491693 2.429520 1.091198 2.186903 32 H 4.397927 2.329458 3.323426 2.130187 2.797686 21 22 23 24 25 21 C 0.000000 22 C 1.393963 0.000000 23 C 2.417245 1.396467 0.000000 24 C 2.786573 2.416211 1.398341 0.000000 25 C 2.417991 2.793306 2.421487 1.392719 0.000000 26 H 3.406861 3.880505 3.403581 2.149467 1.087620 27 H 3.873993 3.402365 2.157890 1.087499 2.149999 28 H 3.403533 2.158666 1.087293 2.159705 3.406040 29 H 2.152568 1.087374 2.157825 3.403679 3.880667 30 H 1.088657 2.155507 3.403924 3.875226 3.403805 31 H 2.671078 4.058098 4.853909 4.607127 3.453086 32 H 4.144581 5.143888 5.149284 4.149002 2.819474 26 27 28 29 30 26 H 0.000000 27 H 2.469042 0.000000 28 H 4.299175 2.487228 0.000000 29 H 4.967803 4.303460 2.488945 0.000000 30 H 4.306298 4.962630 4.303116 2.479336 0.000000 31 H 3.797134 5.560460 5.921302 4.735719 2.415630 32 H 2.247587 4.631120 6.162103 6.154385 4.622442 31 32 31 H 0.000000 32 H 3.065856 0.000000 Stoichiometry C17H14O Framework group C1[X(C17H14O)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.116675 0.511537 0.478510 2 6 0 -0.293488 0.139491 0.761390 3 6 0 -1.192403 1.288934 1.008806 4 6 0 -2.519974 1.428232 0.760292 5 6 0 -3.535893 0.527756 0.204265 6 6 0 -4.604372 1.140712 -0.481539 7 6 0 -5.623967 0.381221 -1.048533 8 6 0 -5.614539 -1.009318 -0.912810 9 6 0 -4.576000 -1.624873 -0.211145 10 6 0 -3.544869 -0.871460 0.350297 11 1 0 -2.744041 -1.353571 0.895634 12 1 0 -4.571485 -2.705428 -0.087822 13 1 0 -6.413315 -1.606768 -1.346066 14 1 0 -6.432311 0.873698 -1.583966 15 1 0 -4.619567 2.224880 -0.583388 16 1 0 -2.906406 2.430938 0.955480 17 1 0 -0.682927 2.185039 1.362113 18 8 0 -0.649077 -1.047491 0.781246 19 6 0 2.040855 -0.444948 0.247389 20 6 0 3.455396 -0.232420 -0.053583 21 6 0 4.354549 -1.297185 0.130772 22 6 0 5.716041 -1.133977 -0.119899 23 6 0 6.201681 0.095098 -0.571172 24 6 0 5.314846 1.156845 -0.775073 25 6 0 3.954563 0.996073 -0.523185 26 1 0 3.271110 1.820011 -0.715371 27 1 0 5.685396 2.110784 -1.142970 28 1 0 7.262396 0.223375 -0.772754 29 1 0 6.397980 -1.966895 0.033692 30 1 0 3.976735 -2.255761 0.482286 31 1 0 1.695916 -1.478038 0.314124 32 1 0 1.378521 1.567340 0.470340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4454772 0.1303830 0.1251592 Standard basis: 6-31G(d) (6D, 7F) There are 298 symmetry adapted cartesian basis functions of A symmetry. There are 298 symmetry adapted basis functions of A symmetry. 298 basis functions, 560 primitive gaussians, 298 cartesian basis functions 62 alpha electrons 62 beta electrons nuclear repulsion energy 1071.7134994390 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 298 RedAO= T EigKep= 4.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Initial guess from the checkpoint file: "/scratch/webmo-13362/200877/Gau-12769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -726.744783872 A.U. after 1 cycles NFock= 1 Conv=0.46D-09 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 298 NBasis= 298 NAE= 62 NBE= 62 NFC= 18 NFV= 0 NROrb= 280 NOA= 44 NOB= 44 NVA= 236 NVB= 236 **** Warning!!: The largest alpha MO coefficient is 0.10189970D+02 Disk-based method using ON**2 memory for 44 occupieds at a time. Permanent disk used for amplitudes= 266532854 words. Estimated scratch disk usage= 1538054036 words. Actual scratch disk usage= 1529243540 words. GetIJB would need an additional 252026860 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 19 to 62 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175034587D+00 E2= -0.3121520133D+00 alpha-beta T2 = 0.6122868475D+00 E2= -0.1696442961D+01 beta-beta T2 = 0.1175034587D+00 E2= -0.3121520133D+00 ANorm= 0.1359151855D+01 E2 = -0.2320746988D+01 EUMP2 = -0.72906553085926D+03 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. G2DrvN: will do 3 centers at a time, making 11 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 99. 96 vectors produced by pass 0 Test12= 1.48D-14 1.01D-09 XBig12= 1.01D+02 6.31D+00. AX will form 36 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.48D-14 1.01D-09 XBig12= 5.41D+00 5.87D-01. 96 vectors produced by pass 2 Test12= 1.48D-14 1.01D-09 XBig12= 1.29D-01 4.52D-02. 96 vectors produced by pass 3 Test12= 1.48D-14 1.01D-09 XBig12= 1.08D-03 3.71D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.01D-09 XBig12= 7.03D-06 2.26D-04. 96 vectors produced by pass 5 Test12= 1.48D-14 1.01D-09 XBig12= 4.28D-08 2.04D-05. 96 vectors produced by pass 6 Test12= 1.48D-14 1.01D-09 XBig12= 2.68D-10 1.79D-06. 17 vectors produced by pass 7 Test12= 1.48D-14 1.01D-09 XBig12= 1.52D-12 8.61D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.01D-09 XBig12= 8.00D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 692 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 428190848 In DefCFB: NBatch= 1 ICI= 62 ICA=236 LFMax= 15 Large arrays: LIAPS= 5197520512 LIARS= 457835280 words. Semi-Direct transformation. ModeAB= 4 MOrb= 62 LenV= 31527192 LASXX= 701736212 LTotXX= 701736212 LenRXX= 1412038251 LTotAB= 710302039 MaxLAS= 550603276 LenRXY= 0 NonZer= 2113774463 LenScr= 3194271744 LnRSAI= 550603276 LnScr1= 840778752 LExtra= 0 Total= 5997692023 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 21798269 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 62. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1175034587D+00 E2= -0.3121520133D+00 alpha-beta T2 = 0.6122868475D+00 E2= -0.1696442961D+01 beta-beta T2 = 0.1175034587D+00 E2= -0.3121520133D+00 ANorm= 0.1922130987D+01 E2 = -0.2320746988D+01 EUMP2 = -0.72906553085926D+03 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.47D-03 Max=7.78D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=2.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=1.47D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-04 Max=9.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.31D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-05 Max=4.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.66D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.78D-06 Max=5.99D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.05D-07 Max=2.52D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.29D-07 Max=6.69D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.18D-08 Max=9.83D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.94D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.09D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.31D-10 Max=2.55D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.42D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.54D-11 Max=2.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.13D-11 Max=9.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 11 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 1964647576 words for in-memory AO integral storage. DD1Dir will call FoFJK 140 times, MxPair= 28 NAB= 1953 NAA= 0 NBB= 0 NumPrc= 7. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 28 IRICut= 35 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 28 NMatS0= 0 NMatT0= 14 NMatD0= 28 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 4.06% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53718 -11.33140 -11.26625 -11.26050 -11.25321 Alpha occ. eigenvalues -- -11.24748 -11.24723 -11.24699 -11.24440 -11.24377 Alpha occ. eigenvalues -- -11.24317 -11.23897 -11.23840 -11.23704 -11.23427 Alpha occ. eigenvalues -- -11.23278 -11.22898 -11.22677 -1.35884 -1.16286 Alpha occ. eigenvalues -- -1.15070 -1.08726 -1.07375 -1.02157 -1.01725 Alpha occ. eigenvalues -- -1.00749 -0.99182 -0.90622 -0.85230 -0.83318 Alpha occ. eigenvalues -- -0.81966 -0.80804 -0.76024 -0.71791 -0.70855 Alpha occ. eigenvalues -- -0.69040 -0.66878 -0.65125 -0.63650 -0.62709 Alpha occ. eigenvalues -- -0.62038 -0.60378 -0.59533 -0.59132 -0.57756 Alpha occ. eigenvalues -- -0.57659 -0.54512 -0.53610 -0.52916 -0.51239 Alpha occ. eigenvalues -- -0.50444 -0.49843 -0.49387 -0.49236 -0.48107 Alpha occ. eigenvalues -- -0.40855 -0.40382 -0.39646 -0.34167 -0.32764 Alpha occ. eigenvalues -- -0.31417 -0.30189 Alpha virt. eigenvalues -- 0.05140 0.10578 0.13563 0.14889 0.16724 Alpha virt. eigenvalues -- 0.21972 0.23085 0.23266 0.24997 0.26131 Alpha virt. eigenvalues -- 0.28284 0.28974 0.30434 0.31159 0.31630 Alpha virt. eigenvalues -- 0.31766 0.32592 0.34114 0.34643 0.36677 Alpha virt. eigenvalues -- 0.37335 0.38695 0.39014 0.41278 0.43239 Alpha virt. eigenvalues -- 0.46153 0.46679 0.47666 0.48017 0.48579 Alpha virt. eigenvalues -- 0.50359 0.50864 0.52611 0.55157 0.56309 Alpha virt. eigenvalues -- 0.58344 0.61219 0.64325 0.66754 0.71778 Alpha virt. eigenvalues -- 0.72481 0.73449 0.73894 0.74671 0.75358 Alpha virt. eigenvalues -- 0.76278 0.76698 0.76801 0.77610 0.77960 Alpha virt. eigenvalues -- 0.79407 0.80369 0.80800 0.81344 0.82133 Alpha virt. eigenvalues -- 0.82840 0.83179 0.83210 0.83448 0.84011 Alpha virt. eigenvalues -- 0.84100 0.84444 0.84713 0.86317 0.86602 Alpha virt. eigenvalues -- 0.87176 0.88537 0.89994 0.91888 0.92400 Alpha virt. eigenvalues -- 0.94107 0.95177 0.96196 0.99442 1.00387 Alpha virt. eigenvalues -- 1.01829 1.03304 1.07333 1.08521 1.09491 Alpha virt. eigenvalues -- 1.10146 1.10667 1.10811 1.10967 1.11428 Alpha virt. eigenvalues -- 1.12627 1.14068 1.14458 1.15432 1.16197 Alpha virt. eigenvalues -- 1.16446 1.17256 1.18427 1.19194 1.19712 Alpha virt. eigenvalues -- 1.20952 1.21412 1.22086 1.22991 1.23549 Alpha virt. eigenvalues -- 1.26164 1.26619 1.29887 1.30606 1.30844 Alpha virt. eigenvalues -- 1.32323 1.36301 1.36984 1.38422 1.39764 Alpha virt. eigenvalues -- 1.41077 1.43800 1.44203 1.45424 1.46163 Alpha virt. eigenvalues -- 1.46894 1.48798 1.50596 1.51670 1.53777 Alpha virt. eigenvalues -- 1.59921 1.64563 1.65825 1.66015 1.69022 Alpha virt. eigenvalues -- 1.70018 1.70124 1.71396 1.71851 1.72009 Alpha virt. eigenvalues -- 1.75347 1.75718 1.76309 1.76535 1.77602 Alpha virt. eigenvalues -- 1.78447 1.79884 1.80117 1.82735 1.85636 Alpha virt. eigenvalues -- 1.90557 1.99739 2.02982 2.06144 2.07398 Alpha virt. eigenvalues -- 2.09444 2.09725 2.10162 2.11172 2.12236 Alpha virt. eigenvalues -- 2.14365 2.15736 2.18657 2.20660 2.22544 Alpha virt. eigenvalues -- 2.23004 2.23862 2.26329 2.27924 2.29577 Alpha virt. eigenvalues -- 2.30888 2.31744 2.32724 2.34510 2.36820 Alpha virt. eigenvalues -- 2.38025 2.38741 2.42667 2.44085 2.45347 Alpha virt. eigenvalues -- 2.45855 2.46697 2.46831 2.47928 2.50527 Alpha virt. eigenvalues -- 2.52243 2.54535 2.56784 2.57910 2.60636 Alpha virt. eigenvalues -- 2.61391 2.62889 2.63924 2.64262 2.65962 Alpha virt. eigenvalues -- 2.68858 2.69757 2.76928 2.80649 2.85565 Alpha virt. eigenvalues -- 2.87908 2.90041 2.91472 2.91586 2.92690 Alpha virt. eigenvalues -- 2.94797 2.98229 2.99224 3.00327 3.05726 Alpha virt. eigenvalues -- 3.07281 3.08992 3.09565 3.10086 3.10309 Alpha virt. eigenvalues -- 3.11575 3.11997 3.14459 3.23182 3.27412 Alpha virt. eigenvalues -- 3.30089 3.33689 3.41799 3.47509 3.54247 Alpha virt. eigenvalues -- 3.63741 3.79020 3.80061 4.39506 4.50127 Alpha virt. eigenvalues -- 4.50988 4.51955 4.52794 4.53260 4.54587 Alpha virt. eigenvalues -- 4.58583 4.61526 4.71169 4.73437 4.74355 Alpha virt. eigenvalues -- 4.75901 4.83676 4.86776 5.01612 5.13541 Alpha virt. eigenvalues -- 5.15977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266246 0.368402 -0.108129 0.003997 -0.000020 -0.000002 2 C 0.368402 4.272529 0.380833 -0.034355 -0.001116 0.000056 3 C -0.108129 0.380833 5.210405 0.597393 -0.042984 0.001918 4 C 0.003997 -0.034355 0.597393 4.887019 0.391753 -0.044479 5 C -0.000020 -0.001116 -0.042984 0.391753 4.770731 0.538795 6 C -0.000002 0.000056 0.001918 -0.044479 0.538795 4.938645 7 C 0.000000 0.000002 -0.000132 0.003317 -0.040212 0.548633 8 C 0.000000 -0.000001 0.000021 0.000064 -0.026023 -0.046635 9 C 0.000002 -0.000029 -0.000082 0.003918 -0.042768 -0.036795 10 C -0.000089 0.001248 -0.004920 -0.037367 0.564749 -0.039638 11 H 0.000322 -0.002495 0.000490 -0.001668 -0.022222 0.002676 12 H 0.000000 0.000002 0.000001 -0.000106 0.001743 0.000324 13 H 0.000000 0.000000 0.000000 0.000003 0.000195 0.002505 14 H 0.000000 0.000000 0.000001 -0.000106 0.001832 -0.029476 15 H 0.000000 0.000004 0.000232 -0.000956 -0.037959 0.379675 16 H -0.000113 0.001953 -0.038270 0.390828 -0.044030 -0.001782 17 H 0.002632 -0.034924 0.378200 -0.028491 0.002008 -0.000104 18 O -0.090951 0.549326 -0.075287 0.001537 -0.001037 0.000039 19 C 0.604454 -0.034611 0.006979 -0.000192 0.000004 0.000000 20 C -0.051496 0.001834 0.000005 0.000001 0.000000 0.000000 21 C 0.002073 -0.000098 0.000000 0.000000 0.000000 0.000000 22 C -0.000125 0.000001 0.000000 0.000000 0.000000 0.000000 23 C 0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000063 0.000000 0.000000 0.000000 0.000000 0.000000 25 C -0.008350 0.000150 -0.000009 0.000000 0.000000 0.000000 26 H 0.002042 0.000019 0.000001 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 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000095 -0.000002 0.000000 0.000000 0.000000 0.000000 31 H -0.035073 -0.004090 0.000683 -0.000005 0.000000 0.000000 32 H 0.378641 -0.028019 0.001949 0.000111 -0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000002 -0.000089 0.000322 0.000000 2 C 0.000002 -0.000001 -0.000029 0.001248 -0.002495 0.000002 3 C -0.000132 0.000021 -0.000082 -0.004920 0.000490 0.000001 4 C 0.003317 0.000064 0.003918 -0.037367 -0.001668 -0.000106 5 C -0.040212 -0.026023 -0.042768 0.564749 -0.022222 0.001743 6 C 0.548633 -0.046635 -0.036795 -0.039638 0.002676 0.000324 7 C 4.900639 0.547302 -0.042739 -0.034510 -0.000019 0.002374 8 C 0.547302 4.888188 0.545281 -0.044345 0.002081 -0.031070 9 C -0.042739 0.545281 4.931118 0.526976 -0.025689 0.382041 10 C -0.034510 -0.044345 0.526976 4.935795 0.362997 -0.027257 11 H -0.000019 0.002081 -0.025689 0.362997 0.382591 -0.000937 12 H 0.002374 -0.031070 0.382041 -0.027257 -0.000937 0.469318 13 H -0.030241 0.381332 -0.029397 0.002273 -0.000078 -0.001384 14 H 0.381904 -0.029412 0.002383 0.000187 0.000008 -0.000106 15 H -0.027875 0.002424 0.000085 0.002680 -0.000089 0.000010 16 H 0.000226 0.000002 -0.000091 0.002119 -0.000055 0.000002 17 H 0.000002 0.000000 0.000002 0.000033 -0.000028 0.000000 18 O -0.000002 0.000000 0.000375 -0.015377 0.015659 -0.000012 19 C 0.000000 0.000000 0.000000 0.000006 -0.000012 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000003 -0.000003 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 -0.000113 0.002632 -0.090951 2 C 0.000000 0.000000 0.000004 0.001953 -0.034924 0.549326 3 C 0.000000 0.000001 0.000232 -0.038270 0.378200 -0.075287 4 C 0.000003 -0.000106 -0.000956 0.390828 -0.028491 0.001537 5 C 0.000195 0.001832 -0.037959 -0.044030 0.002008 -0.001037 6 C 0.002505 -0.029476 0.379675 -0.001782 -0.000104 0.000039 7 C -0.030241 0.381904 -0.027875 0.000226 0.000002 -0.000002 8 C 0.381332 -0.029412 0.002424 0.000002 0.000000 0.000000 9 C -0.029397 0.002383 0.000085 -0.000091 0.000002 0.000375 10 C 0.002273 0.000187 0.002680 0.002119 0.000033 -0.015377 11 H -0.000078 0.000008 -0.000089 -0.000055 -0.000028 0.015659 12 H -0.001384 -0.000106 0.000010 0.000002 0.000000 -0.000012 13 H 0.471868 -0.001359 -0.000104 0.000000 0.000000 0.000000 14 H -0.001359 0.474316 -0.001553 -0.000008 0.000000 0.000000 15 H -0.000104 -0.001553 0.478072 0.003310 -0.000018 0.000000 16 H 0.000000 -0.000008 0.003310 0.488197 -0.004176 -0.000032 17 H 0.000000 0.000000 -0.000018 -0.004176 0.485014 0.002075 18 O 0.000000 0.000000 0.000000 -0.000032 0.002075 8.211159 19 C 0.000000 0.000000 0.000000 0.000002 -0.000275 0.003994 20 C 0.000000 0.000000 0.000000 0.000000 -0.000011 0.000952 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000020 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 -0.000005 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 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 31 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.011733 32 H 0.000000 0.000000 0.000000 -0.000014 0.001723 0.001882 19 20 21 22 23 24 1 C 0.604454 -0.051496 0.002073 -0.000125 0.000019 0.000063 2 C -0.034611 0.001834 -0.000098 0.000001 0.000000 0.000000 3 C 0.006979 0.000005 0.000000 0.000000 0.000000 0.000000 4 C -0.000192 0.000001 0.000000 0.000000 0.000000 0.000000 5 C 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000275 -0.000011 0.000000 0.000000 0.000000 0.000000 18 O 0.003994 0.000952 -0.000020 0.000000 0.000000 0.000000 19 C 4.918289 0.361423 -0.039809 0.003688 0.000072 0.003468 20 C 0.361423 4.775659 0.548865 -0.040616 -0.026878 -0.039356 21 C -0.039809 0.548865 4.927536 0.540373 -0.046235 -0.035061 22 C 0.003688 -0.040616 0.540373 4.899035 0.550494 -0.042357 23 C 0.000072 -0.026878 -0.046235 0.550494 4.891296 0.544503 24 C 0.003468 -0.039356 -0.035061 -0.042357 0.544503 4.901602 25 C -0.042291 0.555638 -0.041236 -0.034254 -0.046008 0.544914 26 H -0.001975 -0.031092 0.002675 0.000087 0.002334 -0.028706 27 H -0.000101 0.001770 0.000272 0.002341 -0.029255 0.381798 28 H 0.000003 0.000250 0.002348 -0.029239 0.381463 -0.029603 29 H -0.000111 0.001710 -0.027966 0.381086 -0.029118 0.002341 30 H -0.000779 -0.034600 0.379523 -0.027466 0.002308 0.000115 31 H 0.382612 -0.038328 -0.000701 0.000128 -0.000002 -0.000065 32 H -0.034858 -0.002231 0.000067 0.000000 -0.000003 0.000026 25 26 27 28 29 30 1 C -0.008350 0.002042 0.000000 0.000000 0.000001 0.000095 2 C 0.000150 0.000019 0.000000 0.000000 0.000000 -0.000002 3 C -0.000009 0.000001 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 -0.000001 -0.000005 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000001 19 C -0.042291 -0.001975 -0.000101 0.000003 -0.000111 -0.000779 20 C 0.555638 -0.031092 0.001770 0.000250 0.001710 -0.034600 21 C -0.041236 0.002675 0.000272 0.002348 -0.027966 0.379523 22 C -0.034254 0.000087 0.002341 -0.029239 0.381086 -0.027466 23 C -0.046008 0.002334 -0.029255 0.381463 -0.029118 0.002308 24 C 0.544914 -0.028706 0.381798 -0.029603 0.002341 0.000115 25 C 4.918500 0.377753 -0.028823 0.002359 0.000266 0.002547 26 H 0.377753 0.465274 -0.001348 -0.000100 0.000010 -0.000105 27 H -0.028823 -0.001348 0.467794 -0.001344 -0.000103 0.000010 28 H 0.002359 -0.000100 -0.001344 0.466562 -0.001325 -0.000100 29 H 0.000266 0.000010 -0.000103 -0.001325 0.465963 -0.001335 30 H 0.002547 -0.000105 0.000010 -0.000100 -0.001335 0.461321 31 H 0.002152 -0.000010 0.000001 0.000000 -0.000004 0.002720 32 H 0.001617 0.001272 0.000002 0.000000 0.000000 0.000006 31 32 1 C -0.035073 0.378641 2 C -0.004090 -0.028019 3 C 0.000683 0.001949 4 C -0.000005 0.000111 5 C 0.000000 -0.000002 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000003 0.000000 11 H -0.000003 -0.000005 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 -0.000014 17 H -0.000019 0.001723 18 O 0.011733 0.001882 19 C 0.382612 -0.034858 20 C -0.038328 -0.002231 21 C -0.000701 0.000067 22 C 0.000128 0.000000 23 C -0.000002 -0.000003 24 C -0.000065 0.000026 25 C 0.002152 0.001617 26 H -0.000010 0.001272 27 H 0.000001 0.000002 28 H 0.000000 0.000000 29 H -0.000004 0.000000 30 H 0.002720 0.000006 31 H 0.426720 0.002793 32 H 0.002793 0.475901 Mulliken charges: 1 1 C -0.334643 2 C 0.563384 3 C -0.309298 4 C -0.132216 5 C -0.013438 6 C -0.214357 7 C -0.208670 8 C -0.189210 9 C -0.214590 10 C -0.195563 11 H 0.286477 12 H 0.205058 13 H 0.204387 14 H 0.201388 15 H 0.202060 16 H 0.201933 17 H 0.196364 18 O -0.616015 19 C -0.129979 20 C 0.016503 21 C -0.212604 22 C -0.203176 23 C -0.194993 24 C -0.203683 25 C -0.204925 26 H 0.211874 27 H 0.206985 28 H 0.208725 29 H 0.208585 30 H 0.215744 31 H 0.248754 32 H 0.199139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135504 2 C 0.563384 3 C -0.112934 4 C 0.069716 5 C -0.013438 6 C -0.012297 7 C -0.007282 8 C 0.015176 9 C -0.009533 10 C 0.090915 18 O -0.616015 19 C 0.118776 20 C 0.016503 21 C 0.003140 22 C 0.005409 23 C 0.013732 24 C 0.003302 25 C 0.006950 APT charges: 1 1 C -0.497198 2 C 1.144431 3 C -0.430681 4 C 0.294735 5 C -0.081803 6 C -0.015430 7 C -0.038239 8 C -0.041503 9 C -0.029596 10 C -0.111793 11 H 0.136358 12 H 0.028318 13 H 0.028862 14 H 0.021359 15 H 0.036534 16 H -0.003200 17 H 0.009673 18 O -0.669183 19 C 0.230730 20 C -0.041140 21 C -0.058083 22 C -0.024094 23 C -0.046853 24 C -0.040734 25 C -0.076312 26 H 0.044074 27 H 0.026264 28 H 0.032382 29 H 0.025568 30 H 0.045000 31 H 0.063056 32 H 0.038499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.458699 2 C 1.144431 3 C -0.421008 4 C 0.291535 5 C -0.081803 6 C 0.021104 7 C -0.016880 8 C -0.012641 9 C -0.001278 10 C 0.024565 18 O -0.669183 19 C 0.293786 20 C -0.041140 21 C -0.013083 22 C 0.001474 23 C -0.014471 24 C -0.014471 25 C -0.032238 Electronic spatial extent (au): = 8227.9987 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4990 Y= 2.1810 Z= -0.6588 Tot= 2.7272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0662 YY= -94.1531 ZZ= -110.6431 XY= -2.8626 XZ= 2.4408 YZ= -0.2619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.8879 YY= 1.8011 ZZ= -14.6890 XY= -2.8626 XZ= 2.4408 YZ= -0.2619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.0015 YYY= -0.8435 ZZZ= 4.2219 XYY= -2.0127 XXY= -10.3575 XXZ= -50.0486 XZZ= -8.8313 YZZ= 2.1677 YYZ= 1.1426 XYZ= -13.4422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9210.6565 YYYY= -761.7592 ZZZZ= -391.1685 XXXY= -5.7378 XXXZ= 130.4916 YYYX= -2.9266 YYYZ= -7.5612 ZZZX= 11.5575 ZZZY= -6.8958 XXYY= -1652.6830 XXZZ= -1879.3353 YYZZ= -201.4225 XXYZ= -57.6749 YYXZ= 1.9441 ZZXY= 8.1606 N-N= 1.071713499439D+03 E-N=-3.838118700979D+03 KE= 7.251271915239D+02 Exact polarizability: 316.018 -0.452 172.777 13.092 -7.982 82.135 Approx polarizability: 215.819 -3.338 180.711 13.062 -9.957 90.429 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -1.6312 -0.5892 -0.3548 0.0008 0.0009 0.0011 Low frequencies --- 12.2585 18.3687 31.7608 Diagonal vibrational polarizability: 37.9515929 4.0403152 112.4053533 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.2583 18.3687 31.7607 Red. masses -- 5.8573 3.8349 4.9109 Frc consts -- 0.0005 0.0008 0.0029 IR Inten -- 0.3191 0.0423 1.5694 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.12 0.00 -0.05 -0.01 -0.01 -0.06 -0.05 2 6 0.02 0.00 -0.18 0.01 -0.05 0.03 -0.02 -0.05 -0.09 3 6 0.02 -0.01 -0.17 0.01 -0.05 0.04 0.02 -0.06 0.07 4 6 0.01 -0.01 -0.10 0.01 -0.03 0.04 0.02 -0.02 0.11 5 6 -0.04 -0.01 -0.02 0.00 0.00 0.01 0.02 0.00 0.07 6 6 -0.13 0.00 0.13 -0.03 0.04 0.09 0.12 0.01 -0.08 7 6 -0.19 0.01 0.22 -0.04 0.08 0.06 0.13 0.02 -0.12 8 6 -0.16 0.01 0.17 -0.02 0.07 -0.06 0.03 0.04 0.02 9 6 -0.07 0.00 0.02 0.01 0.02 -0.14 -0.08 0.03 0.17 10 6 -0.01 -0.01 -0.07 0.02 -0.01 -0.11 -0.08 0.02 0.20 11 1 0.06 -0.03 -0.18 0.04 -0.05 -0.17 -0.16 0.02 0.30 12 1 -0.04 -0.01 -0.02 0.03 0.01 -0.23 -0.16 0.05 0.28 13 1 -0.21 0.02 0.24 -0.02 0.10 -0.08 0.03 0.05 -0.01 14 1 -0.26 0.03 0.33 -0.06 0.12 0.12 0.21 0.03 -0.24 15 1 -0.15 0.01 0.17 -0.04 0.05 0.18 0.20 0.01 -0.18 16 1 0.02 -0.01 -0.10 0.02 -0.04 0.07 0.02 -0.03 0.19 17 1 0.03 0.00 -0.21 0.02 -0.06 0.06 0.05 -0.10 0.14 18 8 0.02 0.00 -0.22 0.02 -0.05 0.05 -0.07 -0.04 -0.26 19 6 0.05 0.00 -0.08 0.02 -0.05 0.04 -0.02 -0.06 -0.11 20 6 0.06 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.02 -0.05 21 6 0.05 0.00 0.04 0.06 0.06 0.18 0.02 0.03 0.05 22 6 0.07 0.00 0.12 0.06 0.10 0.16 0.03 0.08 0.12 23 6 0.09 0.01 0.15 -0.01 0.05 -0.03 0.00 0.08 0.09 24 6 0.10 0.01 0.11 -0.07 -0.03 -0.20 -0.04 0.03 -0.02 25 6 0.09 0.00 0.03 -0.06 -0.07 -0.18 -0.04 -0.02 -0.09 26 1 0.10 0.00 0.00 -0.11 -0.14 -0.31 -0.08 -0.07 -0.17 27 1 0.12 0.01 0.13 -0.12 -0.07 -0.35 -0.06 0.03 -0.05 28 1 0.10 0.01 0.21 -0.02 0.08 -0.05 0.01 0.12 0.15 29 1 0.06 0.00 0.16 0.10 0.16 0.29 0.06 0.12 0.20 30 1 0.03 0.00 0.02 0.12 0.09 0.33 0.05 0.03 0.07 31 1 0.04 0.00 -0.10 0.04 -0.05 0.11 -0.03 -0.06 -0.20 32 1 0.04 0.00 -0.10 -0.01 -0.05 -0.07 0.02 -0.07 0.05 4 5 6 A A A Frequencies -- 57.0030 83.8877 105.5143 Red. masses -- 4.9780 5.4658 3.0822 Frc consts -- 0.0095 0.0227 0.0202 IR Inten -- 0.5122 0.4176 2.2038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 -0.11 -0.02 -0.03 -0.12 0.08 0.01 0.31 2 6 -0.02 0.12 -0.07 0.00 0.00 0.04 0.02 0.05 0.07 3 6 -0.05 0.06 0.09 0.03 0.03 -0.01 0.01 0.05 0.01 4 6 -0.07 0.00 0.18 0.02 0.04 0.00 0.02 0.03 -0.06 5 6 -0.02 -0.03 0.11 0.02 0.02 0.03 0.03 0.00 -0.04 6 6 -0.04 -0.04 0.12 0.00 0.01 0.05 -0.01 -0.02 0.00 7 6 0.04 -0.06 0.02 0.02 -0.01 0.04 -0.02 -0.04 0.04 8 6 0.12 -0.07 -0.09 0.07 -0.02 -0.01 0.01 -0.04 0.03 9 6 0.12 -0.06 -0.09 0.09 0.00 -0.03 0.06 -0.02 -0.01 10 6 0.05 -0.04 0.02 0.07 0.02 -0.01 0.06 0.00 -0.05 11 1 0.05 -0.03 0.02 0.07 0.03 -0.01 0.08 0.01 -0.08 12 1 0.18 -0.07 -0.16 0.13 0.00 -0.06 0.09 -0.02 -0.02 13 1 0.18 -0.09 -0.18 0.09 -0.03 -0.03 0.01 -0.05 0.06 14 1 0.03 -0.07 0.02 0.00 -0.02 0.06 -0.05 -0.05 0.08 15 1 -0.10 -0.03 0.20 -0.04 0.01 0.07 -0.04 -0.02 0.00 16 1 -0.14 -0.05 0.29 0.03 0.05 -0.05 0.01 0.03 -0.12 17 1 -0.08 0.05 0.15 0.05 0.04 -0.07 -0.02 0.07 0.01 18 8 0.01 0.11 -0.15 0.01 0.00 0.24 -0.02 0.06 -0.14 19 6 -0.04 0.14 -0.03 -0.08 -0.05 -0.27 -0.04 -0.01 -0.06 20 6 -0.02 0.06 -0.01 -0.08 -0.05 -0.23 -0.03 -0.03 -0.02 21 6 -0.10 0.01 0.06 -0.08 -0.04 -0.13 -0.03 -0.02 0.00 22 6 -0.08 -0.10 0.08 -0.04 0.02 0.11 -0.02 0.00 0.03 23 6 0.01 -0.15 0.02 0.00 0.06 0.25 -0.04 0.00 0.01 24 6 0.08 -0.10 -0.05 -0.01 0.03 0.11 -0.05 -0.02 -0.03 25 6 0.06 0.00 -0.06 -0.04 -0.03 -0.13 -0.05 -0.03 -0.05 26 1 0.12 0.04 -0.10 -0.04 -0.05 -0.22 -0.07 -0.06 -0.10 27 1 0.15 -0.15 -0.09 0.02 0.05 0.20 -0.05 -0.03 -0.06 28 1 0.02 -0.23 0.03 0.03 0.11 0.46 -0.03 0.01 0.02 29 1 -0.14 -0.13 0.13 -0.04 0.04 0.21 -0.01 0.01 0.05 30 1 -0.17 0.05 0.10 -0.10 -0.06 -0.22 -0.02 -0.02 0.01 31 1 -0.06 0.15 0.04 -0.11 -0.05 -0.33 -0.15 0.00 -0.42 32 1 -0.06 0.16 -0.16 0.03 -0.05 -0.05 0.22 -0.02 0.69 7 8 9 A A A Frequencies -- 128.5923 170.4020 194.6308 Red. masses -- 4.6817 4.4916 4.9865 Frc consts -- 0.0456 0.0768 0.1113 IR Inten -- 0.5431 1.9802 0.3274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.09 -0.08 0.03 -0.11 0.05 0.06 -0.09 2 6 -0.04 0.00 -0.11 -0.02 -0.06 0.00 0.05 0.17 -0.04 3 6 0.04 0.06 -0.12 0.00 -0.09 0.19 0.07 0.15 -0.01 4 6 0.02 0.11 -0.03 0.06 0.02 -0.02 0.04 -0.08 0.05 5 6 0.00 0.09 0.07 0.13 0.05 -0.17 0.13 -0.16 -0.01 6 6 -0.06 0.03 0.10 0.08 0.02 -0.13 0.17 -0.07 0.00 7 6 0.03 -0.05 0.05 0.00 -0.02 0.07 0.07 0.05 0.04 8 6 0.17 -0.06 -0.04 -0.01 -0.01 0.19 -0.09 0.06 0.05 9 6 0.20 0.01 -0.02 0.11 0.02 0.03 -0.10 -0.06 -0.04 10 6 0.09 0.09 0.06 0.17 0.06 -0.14 0.03 -0.18 -0.09 11 1 0.11 0.14 0.08 0.22 0.09 -0.18 0.00 -0.27 -0.12 12 1 0.30 0.01 -0.06 0.13 0.03 0.09 -0.20 -0.06 -0.06 13 1 0.26 -0.11 -0.12 -0.10 -0.02 0.38 -0.19 0.15 0.12 14 1 -0.01 -0.10 0.06 -0.08 -0.05 0.16 0.10 0.15 0.07 15 1 -0.15 0.03 0.14 0.07 0.01 -0.19 0.27 -0.07 0.03 16 1 0.07 0.14 -0.07 0.05 0.01 0.05 -0.12 -0.15 0.09 17 1 0.11 0.05 -0.21 0.01 -0.18 0.39 -0.02 0.20 -0.02 18 8 -0.09 0.01 -0.10 0.05 -0.08 -0.08 -0.04 0.20 -0.01 19 6 -0.02 -0.13 0.09 -0.05 0.04 0.03 -0.02 -0.05 0.07 20 6 -0.03 -0.10 0.09 -0.06 0.03 0.01 -0.03 -0.10 0.02 21 6 0.04 -0.06 0.02 -0.09 0.02 0.03 0.01 -0.07 -0.02 22 6 0.01 0.03 -0.05 -0.09 -0.01 0.02 0.00 0.01 -0.03 23 6 -0.08 0.07 -0.04 -0.08 -0.02 0.01 -0.06 0.06 0.03 24 6 -0.14 0.03 0.05 -0.05 0.00 0.01 -0.11 0.02 0.04 25 6 -0.12 -0.06 0.10 -0.05 0.03 0.02 -0.10 -0.07 0.02 26 1 -0.17 -0.10 0.15 -0.04 0.05 0.03 -0.14 -0.11 0.02 27 1 -0.22 0.07 0.07 -0.03 -0.01 0.02 -0.16 0.05 0.07 28 1 -0.09 0.14 -0.08 -0.08 -0.04 0.01 -0.07 0.12 0.06 29 1 0.07 0.06 -0.12 -0.11 -0.02 0.02 0.05 0.05 -0.06 30 1 0.11 -0.09 0.01 -0.12 0.03 0.03 0.06 -0.10 -0.04 31 1 -0.01 -0.13 0.20 -0.01 0.04 0.18 -0.07 -0.02 0.23 32 1 0.00 -0.10 -0.21 -0.16 0.04 -0.25 0.10 0.04 -0.24 10 11 12 A A A Frequencies -- 244.4968 268.0534 295.1760 Red. masses -- 4.1052 5.1709 4.6918 Frc consts -- 0.1446 0.2189 0.2409 IR Inten -- 2.1860 1.9486 1.7612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.06 0.13 0.07 0.09 0.09 -0.08 2 6 -0.01 0.07 0.05 0.11 -0.03 -0.01 0.11 0.06 -0.07 3 6 -0.09 0.02 0.17 0.03 -0.08 -0.09 -0.03 -0.03 0.00 4 6 -0.09 0.04 0.10 0.03 -0.03 -0.08 -0.06 -0.02 0.12 5 6 -0.07 0.08 -0.07 -0.04 0.00 0.05 -0.08 0.05 -0.01 6 6 -0.10 0.01 -0.09 -0.03 0.02 0.06 -0.08 0.02 -0.05 7 6 -0.09 -0.07 -0.04 0.01 0.03 -0.03 -0.03 -0.03 -0.07 8 6 -0.04 -0.07 0.02 0.03 0.03 -0.06 -0.03 -0.02 0.01 9 6 0.01 0.01 0.00 -0.04 0.02 0.04 -0.02 0.02 0.03 10 6 -0.02 0.08 -0.05 -0.04 0.00 0.07 -0.02 0.06 -0.02 11 1 0.00 0.14 -0.03 -0.01 0.00 0.04 0.03 0.10 -0.06 12 1 0.08 0.01 0.04 -0.06 0.01 0.03 0.01 0.02 0.06 13 1 -0.03 -0.11 0.07 0.07 0.02 -0.14 -0.02 -0.05 0.03 14 1 -0.12 -0.12 -0.04 0.04 0.03 -0.08 -0.02 -0.07 -0.12 15 1 -0.17 0.00 -0.13 -0.02 0.02 0.08 -0.10 0.02 -0.08 16 1 -0.12 0.00 0.25 0.10 0.01 -0.14 -0.06 -0.07 0.34 17 1 -0.14 -0.02 0.36 0.03 -0.05 -0.17 -0.07 -0.06 0.14 18 8 -0.03 0.07 -0.03 0.28 -0.08 -0.08 0.29 0.01 0.05 19 6 0.05 -0.03 0.13 0.04 0.09 0.23 -0.04 -0.02 -0.19 20 6 0.05 -0.11 -0.04 -0.05 0.00 -0.03 0.00 -0.10 0.05 21 6 0.12 -0.09 -0.13 -0.10 -0.05 -0.12 0.05 -0.06 0.12 22 6 0.13 0.01 -0.05 -0.09 -0.03 -0.02 0.02 0.01 0.01 23 6 0.11 0.07 0.09 -0.08 0.03 0.15 -0.07 0.01 -0.10 24 6 0.03 -0.01 0.00 -0.08 0.00 0.00 -0.10 0.01 0.05 25 6 0.02 -0.12 -0.11 -0.09 -0.03 -0.13 -0.06 -0.06 0.14 26 1 -0.01 -0.15 -0.13 -0.11 -0.06 -0.17 -0.12 -0.10 0.17 27 1 -0.02 0.02 0.03 -0.06 0.00 0.02 -0.16 0.03 0.04 28 1 0.12 0.17 0.23 -0.05 0.08 0.34 -0.10 0.02 -0.25 29 1 0.16 0.04 -0.05 -0.08 -0.02 -0.03 0.08 0.05 -0.02 30 1 0.18 -0.13 -0.16 -0.14 -0.05 -0.16 0.10 -0.07 0.16 31 1 0.05 -0.02 0.32 0.02 0.12 0.50 -0.21 0.03 -0.41 32 1 0.02 0.02 -0.17 -0.03 0.15 -0.16 0.21 0.06 0.17 13 14 15 A A A Frequencies -- 360.9353 393.0591 399.4693 Red. masses -- 4.3116 3.3628 3.4544 Frc consts -- 0.3309 0.3061 0.3248 IR Inten -- 0.8319 0.5738 0.0404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.11 0.00 0.00 0.01 -0.01 -0.02 0.00 2 6 0.05 0.04 0.13 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.05 -0.01 0.27 0.00 0.00 0.00 0.00 0.01 0.02 4 6 0.13 0.02 -0.23 0.00 0.00 0.00 0.01 0.01 -0.02 5 6 0.06 -0.02 -0.09 0.00 0.00 0.00 0.01 0.01 -0.01 6 6 -0.07 -0.03 0.09 0.01 0.00 -0.01 -0.12 0.02 0.20 7 6 -0.07 -0.01 0.06 0.00 0.00 0.01 0.12 -0.03 -0.18 8 6 0.03 -0.03 -0.16 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 -0.08 -0.01 0.03 0.01 0.00 -0.01 -0.11 0.02 0.20 10 6 -0.11 -0.01 0.10 0.00 0.00 0.01 0.13 -0.02 -0.21 11 1 -0.16 -0.03 0.17 -0.01 0.00 0.02 0.23 -0.03 -0.37 12 1 -0.10 0.00 0.07 0.01 0.00 -0.02 -0.21 0.04 0.39 13 1 0.13 -0.04 -0.33 0.00 0.00 0.00 0.01 -0.01 -0.01 14 1 -0.10 0.02 0.13 -0.01 0.00 0.01 0.21 -0.04 -0.34 15 1 -0.12 -0.02 0.15 0.01 0.00 -0.02 -0.25 0.03 0.39 16 1 0.16 0.08 -0.51 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.01 0.03 0.25 0.00 0.00 -0.01 0.00 0.00 0.03 18 8 0.02 0.05 -0.05 -0.01 0.00 0.00 -0.03 0.01 -0.01 19 6 -0.02 0.00 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 20 6 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.01 -0.01 21 6 0.02 -0.01 0.05 0.03 0.07 0.22 0.00 0.01 0.01 22 6 0.02 0.01 0.01 -0.03 -0.07 -0.21 0.00 0.00 -0.01 23 6 -0.01 0.00 -0.05 0.00 -0.01 -0.01 0.01 0.00 0.00 24 6 -0.02 0.01 0.03 0.04 0.07 0.22 0.01 0.00 0.01 25 6 -0.01 -0.02 0.05 -0.03 -0.06 -0.22 0.00 0.01 -0.01 26 1 -0.01 -0.02 0.08 -0.06 -0.13 -0.43 0.01 0.01 -0.02 27 1 -0.03 0.03 0.06 0.08 0.12 0.40 0.02 0.01 0.02 28 1 -0.02 0.00 -0.11 0.00 -0.02 -0.02 0.01 -0.01 -0.01 29 1 0.04 0.03 0.03 -0.07 -0.13 -0.41 -0.01 -0.01 -0.01 30 1 0.05 -0.01 0.08 0.05 0.14 0.42 0.00 0.02 0.02 31 1 -0.05 0.02 0.03 0.00 0.00 -0.02 0.02 -0.02 0.02 32 1 0.01 0.04 -0.18 0.02 -0.01 0.03 -0.01 -0.02 -0.03 16 17 18 A A A Frequencies -- 431.8694 457.4186 470.1603 Red. masses -- 4.4029 3.5299 5.2794 Frc consts -- 0.4838 0.4351 0.6876 IR Inten -- 15.0415 0.8222 7.0950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.16 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.07 2 6 -0.14 -0.02 0.01 0.01 0.00 0.11 0.03 0.00 0.04 3 6 -0.16 -0.04 0.01 -0.01 0.02 0.06 0.06 0.02 0.10 4 6 -0.10 0.02 -0.13 0.00 0.06 -0.05 0.07 0.06 -0.03 5 6 -0.01 -0.07 0.04 -0.09 0.01 0.18 -0.04 0.03 0.12 6 6 0.07 0.01 0.04 -0.01 -0.02 0.02 -0.04 -0.03 0.04 7 6 0.07 0.08 0.01 0.07 -0.02 -0.13 0.06 -0.05 -0.13 8 6 0.07 0.09 0.05 -0.12 0.01 0.15 -0.14 -0.02 0.12 9 6 0.04 0.00 0.03 0.06 -0.01 -0.13 0.03 -0.01 -0.13 10 6 0.08 -0.07 0.02 -0.01 -0.01 0.01 -0.05 0.01 0.01 11 1 0.09 -0.06 0.01 0.08 -0.05 -0.17 0.03 -0.04 -0.14 12 1 -0.03 -0.01 -0.03 0.13 -0.03 -0.24 0.10 -0.02 -0.18 13 1 0.04 0.11 0.06 -0.14 0.01 0.17 -0.13 -0.02 0.10 14 1 0.08 0.08 -0.01 0.14 -0.01 -0.23 0.11 -0.02 -0.18 15 1 0.15 0.02 0.10 0.09 -0.03 -0.16 0.02 -0.04 -0.14 16 1 -0.08 0.07 -0.36 0.10 0.16 -0.36 0.15 0.13 -0.26 17 1 -0.12 -0.01 -0.14 0.04 0.11 -0.22 0.10 0.07 -0.08 18 8 0.02 -0.07 0.00 0.03 -0.01 -0.06 0.01 0.00 -0.01 19 6 -0.12 0.16 -0.06 -0.01 -0.02 0.02 0.00 -0.02 -0.07 20 6 0.00 -0.09 0.11 -0.03 -0.05 -0.15 0.02 0.03 0.09 21 6 0.09 -0.08 -0.02 0.00 0.00 -0.02 0.01 0.04 0.13 22 6 0.11 0.03 -0.05 0.02 0.04 0.11 -0.05 -0.08 -0.23 23 6 0.10 0.06 0.00 -0.01 -0.05 -0.15 0.03 0.08 0.28 24 6 0.01 -0.03 -0.01 0.03 0.03 0.11 -0.04 -0.07 -0.23 25 6 0.02 -0.15 0.01 0.00 -0.01 -0.01 0.01 0.05 0.12 26 1 -0.02 -0.18 -0.01 0.05 0.07 0.16 -0.05 -0.08 -0.20 27 1 -0.11 0.00 -0.06 0.03 0.07 0.22 -0.04 -0.09 -0.27 28 1 0.10 0.12 0.03 -0.01 -0.05 -0.16 0.01 0.05 0.19 29 1 0.13 0.04 -0.11 0.03 0.06 0.21 -0.05 -0.09 -0.28 30 1 0.21 -0.13 -0.04 0.04 0.05 0.14 -0.04 -0.05 -0.16 31 1 -0.28 0.21 -0.20 0.02 -0.02 0.22 0.01 -0.02 -0.18 32 1 -0.22 0.19 0.19 -0.03 0.00 -0.20 0.06 -0.03 0.04 19 20 21 A A A Frequencies -- 496.0163 510.0548 539.9506 Red. masses -- 6.8671 7.0910 4.7835 Frc consts -- 0.9954 1.0869 0.8217 IR Inten -- 4.6811 0.7245 18.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.07 -0.02 -0.02 -0.05 -0.04 0.19 0.06 2 6 0.02 -0.03 -0.06 0.00 -0.02 0.05 0.01 -0.10 -0.03 3 6 0.11 -0.01 0.04 0.06 0.05 0.08 0.17 -0.03 -0.09 4 6 0.11 0.01 0.01 0.05 0.16 0.04 0.15 0.02 0.11 5 6 0.06 0.04 -0.04 -0.12 0.07 0.35 0.09 0.08 0.00 6 6 -0.07 -0.02 0.10 0.15 -0.08 -0.22 0.00 -0.03 0.02 7 6 0.06 -0.06 -0.11 -0.13 -0.05 0.19 0.01 -0.09 0.01 8 6 -0.12 -0.04 0.08 0.01 -0.09 -0.23 -0.09 -0.10 -0.04 9 6 0.03 -0.01 -0.12 -0.18 0.03 0.15 -0.05 0.01 -0.03 10 6 -0.09 0.04 0.05 0.10 -0.01 -0.25 -0.06 0.07 -0.05 11 1 -0.05 -0.01 -0.04 0.00 -0.09 -0.17 -0.12 0.00 -0.04 12 1 0.04 0.00 -0.03 0.06 0.00 -0.11 0.03 0.02 0.06 13 1 -0.07 -0.05 -0.01 -0.13 -0.06 0.00 -0.10 -0.08 -0.05 14 1 0.03 -0.03 -0.05 0.09 -0.01 -0.11 0.03 -0.03 0.04 15 1 -0.06 -0.03 -0.04 0.00 -0.07 -0.17 -0.10 -0.03 -0.04 16 1 0.13 0.01 0.04 0.17 0.26 -0.23 0.20 0.02 0.23 17 1 0.13 -0.05 0.10 0.19 0.12 -0.28 0.27 -0.11 -0.05 18 8 -0.07 0.00 0.05 0.04 -0.04 -0.03 -0.15 -0.06 0.03 19 6 0.04 0.08 -0.06 0.00 0.00 -0.04 0.00 0.24 0.01 20 6 0.11 0.13 0.42 0.03 0.04 0.14 0.01 -0.12 -0.16 21 6 -0.04 -0.11 -0.22 -0.01 -0.02 -0.05 0.03 -0.08 0.08 22 6 0.01 0.02 0.15 0.00 0.01 0.03 0.02 0.00 -0.03 23 6 -0.07 -0.04 -0.10 -0.01 0.00 -0.01 -0.02 0.03 0.00 24 6 -0.01 0.06 0.14 0.00 0.01 0.02 -0.03 0.01 -0.02 25 6 -0.05 -0.07 -0.22 -0.01 -0.02 -0.05 0.02 -0.06 0.06 26 1 -0.09 -0.08 -0.15 -0.02 -0.03 -0.07 -0.05 -0.09 0.16 27 1 -0.04 -0.08 -0.26 -0.02 -0.04 -0.11 -0.05 0.09 0.17 28 1 -0.04 0.04 0.13 0.00 0.01 0.05 -0.03 0.03 -0.04 29 1 -0.02 -0.07 -0.22 -0.01 -0.03 -0.10 0.11 0.10 0.12 30 1 -0.07 -0.08 -0.17 -0.01 -0.02 -0.07 0.08 -0.08 0.14 31 1 0.03 0.07 -0.32 0.02 -0.01 -0.09 -0.17 0.30 0.07 32 1 0.00 0.02 0.25 0.00 -0.02 0.03 -0.30 0.25 0.07 22 23 24 A A A Frequencies -- 565.7739 612.5543 632.7332 Red. masses -- 6.7565 5.8719 6.3821 Frc consts -- 1.2743 1.2981 1.5054 IR Inten -- 13.5187 6.1090 0.0575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 0.06 0.04 -0.05 0.01 -0.01 0.04 0.00 2 6 -0.10 0.00 -0.06 -0.07 -0.04 -0.04 -0.01 0.00 -0.01 3 6 0.00 0.17 -0.04 -0.14 0.08 0.03 0.00 -0.01 0.00 4 6 0.00 0.27 0.10 -0.13 0.22 -0.01 0.01 0.01 -0.01 5 6 0.24 0.02 -0.09 0.11 -0.05 0.00 -0.01 0.03 -0.01 6 6 0.04 -0.15 0.10 0.02 -0.19 0.04 0.02 0.06 0.01 7 6 0.02 -0.07 -0.01 -0.06 0.01 -0.06 0.06 -0.01 0.04 8 6 -0.15 -0.06 -0.08 -0.06 0.04 -0.04 0.01 -0.03 0.01 9 6 -0.07 0.05 -0.08 0.00 0.13 -0.02 -0.02 -0.07 -0.01 10 6 -0.06 0.01 0.05 0.10 -0.05 0.07 -0.05 0.01 -0.03 11 1 -0.15 -0.17 0.04 0.00 -0.18 0.11 -0.04 0.03 -0.03 12 1 -0.12 0.07 0.12 -0.12 0.13 0.04 0.02 -0.06 0.01 13 1 -0.12 -0.06 -0.13 -0.03 -0.06 0.03 -0.03 0.05 -0.03 14 1 0.00 0.11 0.21 -0.05 0.16 0.07 0.05 -0.04 0.03 15 1 -0.06 -0.15 0.11 0.03 -0.18 0.15 -0.01 0.05 -0.02 16 1 -0.15 0.19 0.19 -0.24 0.18 -0.02 0.02 0.01 -0.01 17 1 0.18 0.01 0.13 -0.06 -0.01 0.16 0.01 -0.01 0.01 18 8 0.21 -0.10 -0.02 0.02 -0.07 0.01 0.00 0.00 0.01 19 6 -0.18 -0.12 0.06 0.21 0.08 -0.03 0.01 0.05 -0.01 20 6 -0.15 0.01 0.03 0.20 0.00 -0.10 -0.01 0.12 -0.05 21 6 -0.01 0.12 -0.04 0.06 -0.14 0.05 0.20 0.20 -0.09 22 6 0.02 0.08 -0.02 0.03 -0.14 0.03 0.29 -0.20 0.02 23 6 0.17 0.01 -0.03 -0.22 -0.03 0.04 0.01 -0.13 0.04 24 6 0.07 -0.08 0.02 -0.07 0.10 -0.03 -0.21 -0.25 0.11 25 6 0.02 -0.05 0.00 -0.03 0.11 -0.02 -0.26 0.16 -0.01 26 1 0.15 0.05 -0.04 -0.18 0.00 0.07 -0.14 0.25 -0.04 27 1 -0.03 -0.04 0.02 0.11 0.06 0.04 -0.06 -0.31 0.12 28 1 0.17 0.00 -0.02 -0.22 0.01 0.03 -0.06 0.27 -0.08 29 1 -0.10 -0.01 0.02 0.20 0.00 0.04 0.18 -0.28 0.07 30 1 0.10 0.08 -0.04 -0.10 -0.07 0.07 0.06 0.26 -0.08 31 1 -0.15 -0.13 0.02 0.29 0.04 -0.08 0.00 0.05 -0.05 32 1 0.00 -0.10 0.04 -0.06 -0.02 0.05 -0.05 0.05 0.06 25 26 27 A A A Frequencies -- 639.2077 683.1656 723.9387 Red. masses -- 6.3906 2.7583 1.1632 Frc consts -- 1.5384 0.7585 0.3592 IR Inten -- 0.7538 19.4525 88.4314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.04 -0.01 -0.03 0.01 0.01 0.02 2 6 -0.06 0.00 -0.01 0.03 -0.03 0.27 0.00 0.00 0.00 3 6 -0.10 0.07 0.02 0.03 0.09 -0.07 -0.01 0.00 -0.02 4 6 -0.08 0.14 -0.03 -0.05 -0.06 0.15 0.00 0.01 -0.01 5 6 -0.01 0.09 -0.07 0.03 -0.01 -0.09 0.01 0.00 0.00 6 6 0.10 0.24 0.05 -0.02 0.02 -0.03 0.00 -0.01 0.01 7 6 0.28 -0.05 0.18 -0.01 0.00 -0.03 0.00 0.00 0.02 8 6 0.04 -0.09 0.03 0.02 0.00 -0.01 -0.01 0.00 0.01 9 6 -0.09 -0.31 -0.03 0.02 0.00 -0.01 -0.01 0.01 0.01 10 6 -0.24 0.01 -0.12 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.19 0.11 -0.11 -0.08 0.05 0.14 0.04 -0.01 -0.07 12 1 -0.01 -0.30 0.08 -0.13 0.03 0.23 0.05 -0.01 -0.08 13 1 -0.13 0.25 -0.11 -0.08 0.00 0.17 0.06 -0.01 -0.12 14 1 0.21 -0.14 0.20 -0.18 0.00 0.22 0.07 0.00 -0.09 15 1 -0.03 0.23 0.01 -0.15 0.04 0.18 0.07 -0.02 -0.09 16 1 -0.12 0.13 -0.07 0.00 0.04 -0.22 -0.02 -0.01 0.07 17 1 -0.05 0.03 0.07 0.04 0.26 -0.53 -0.02 -0.04 0.09 18 8 0.07 -0.04 -0.01 0.02 -0.04 -0.09 -0.01 0.00 0.00 19 6 0.07 -0.01 -0.01 -0.01 0.02 -0.09 0.00 0.00 0.00 20 6 0.08 -0.02 -0.02 0.03 0.01 0.04 -0.01 -0.01 -0.04 21 6 -0.01 -0.10 0.03 0.02 -0.02 0.01 0.01 0.00 0.02 22 6 -0.04 -0.02 0.01 0.02 -0.02 0.01 0.01 0.02 0.06 23 6 -0.09 0.02 0.01 -0.02 0.00 0.01 0.01 0.01 0.03 24 6 0.03 0.10 -0.04 -0.01 0.01 0.01 0.01 0.02 0.06 25 6 0.05 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.03 26 1 -0.03 -0.04 0.03 -0.03 -0.03 -0.05 -0.06 -0.14 -0.39 27 1 0.07 0.09 -0.01 -0.02 -0.04 -0.11 -0.05 -0.11 -0.35 28 1 -0.07 -0.06 0.03 -0.03 0.00 -0.07 -0.08 -0.16 -0.50 29 1 0.05 0.06 0.00 0.02 -0.04 -0.13 -0.05 -0.11 -0.36 30 1 -0.05 -0.08 0.04 -0.01 -0.05 -0.09 -0.05 -0.12 -0.38 31 1 0.13 -0.03 -0.03 0.07 0.01 0.15 0.00 0.01 0.10 32 1 0.00 -0.05 0.00 -0.12 0.01 -0.27 -0.02 0.02 -0.07 28 29 30 A A A Frequencies -- 728.6265 776.0919 786.8835 Red. masses -- 1.3423 4.5872 1.7372 Frc consts -- 0.4199 1.6279 0.6338 IR Inten -- 30.6991 2.1579 37.4740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.10 -0.03 0.01 0.05 0.01 0.05 2 6 -0.01 -0.01 0.07 -0.05 -0.03 -0.07 0.06 -0.02 0.09 3 6 0.02 0.06 -0.04 0.17 0.21 0.06 -0.01 0.00 -0.10 4 6 0.00 -0.01 0.02 0.12 0.09 0.01 0.00 0.07 -0.09 5 6 0.02 -0.01 -0.05 -0.09 -0.05 0.01 -0.03 0.00 0.05 6 6 -0.03 0.01 0.03 -0.12 0.09 -0.10 0.01 -0.01 0.00 7 6 -0.04 0.01 0.04 -0.15 0.10 -0.13 0.02 0.00 -0.01 8 6 -0.01 0.01 0.04 0.13 0.09 0.05 0.01 0.01 -0.01 9 6 -0.02 0.00 0.05 0.02 -0.20 0.02 0.00 -0.02 -0.02 10 6 -0.01 0.00 0.02 0.02 -0.17 0.04 0.01 -0.02 0.00 11 1 0.18 -0.03 -0.27 0.08 -0.07 0.05 -0.03 -0.03 0.06 12 1 0.18 -0.04 -0.30 -0.23 -0.22 -0.06 -0.05 -0.02 0.02 13 1 0.29 -0.04 -0.45 0.02 0.09 0.23 -0.12 0.04 0.18 14 1 0.19 -0.03 -0.35 -0.34 -0.12 -0.06 -0.02 0.02 0.06 15 1 0.22 -0.03 -0.36 -0.11 0.12 0.11 -0.03 -0.01 0.10 16 1 -0.06 -0.05 0.10 -0.02 -0.01 0.24 -0.09 -0.05 0.38 17 1 0.00 0.03 0.08 0.26 0.07 0.30 -0.10 -0.23 0.62 18 8 0.01 -0.02 -0.02 0.05 -0.07 0.01 -0.03 0.00 -0.02 19 6 -0.01 0.01 -0.03 -0.01 0.04 0.05 0.00 0.01 -0.11 20 6 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 0.01 0.05 21 6 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 22 6 0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.01 23 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 24 6 0.00 0.00 -0.02 0.01 0.02 0.01 -0.02 -0.04 0.00 25 6 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 26 1 0.01 0.04 0.12 -0.03 -0.03 -0.05 0.03 0.03 0.13 27 1 0.02 0.03 0.08 0.02 0.00 -0.04 -0.06 -0.01 0.03 28 1 0.01 0.05 0.14 -0.03 -0.03 -0.12 0.04 0.05 0.10 29 1 0.04 0.02 0.07 0.03 -0.01 -0.04 -0.05 -0.01 -0.03 30 1 0.02 0.02 0.09 0.00 -0.04 -0.05 0.00 0.01 0.00 31 1 0.03 0.00 0.03 -0.01 0.03 -0.10 0.06 0.01 0.20 32 1 -0.09 -0.01 -0.09 -0.14 -0.02 0.19 -0.10 0.04 -0.41 31 32 33 A A A Frequencies -- 820.1505 826.9542 834.0788 Red. masses -- 2.5518 1.5708 1.2719 Frc consts -- 1.0113 0.6329 0.5214 IR Inten -- 11.8515 4.8224 7.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 0.06 0.07 0.02 0.00 0.02 0.00 0.00 2 6 -0.06 0.06 -0.02 0.02 -0.02 -0.03 0.01 -0.01 -0.01 3 6 0.03 0.02 -0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.00 4 6 0.06 -0.12 -0.06 -0.03 0.05 0.04 -0.01 0.01 0.01 5 6 -0.02 0.00 0.04 0.02 0.00 -0.03 0.01 0.00 -0.01 6 6 0.03 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.01 -0.08 7 6 0.03 -0.03 0.00 -0.02 0.01 0.00 0.02 0.00 -0.04 8 6 -0.02 -0.03 -0.03 0.01 0.01 0.02 -0.02 0.00 0.04 9 6 0.00 0.06 0.00 0.00 -0.03 0.00 -0.03 0.00 0.05 10 6 -0.02 0.06 0.01 0.01 -0.03 -0.01 -0.03 0.00 0.05 11 1 0.05 0.05 -0.11 -0.04 -0.02 0.08 0.20 -0.03 -0.31 12 1 0.10 0.06 -0.01 -0.07 -0.03 0.04 0.26 -0.05 -0.42 13 1 -0.11 -0.03 0.15 0.07 0.01 -0.09 0.13 -0.02 -0.21 14 1 -0.02 0.02 0.12 0.01 -0.01 -0.08 -0.14 0.02 0.23 15 1 -0.08 0.01 0.12 0.06 0.00 -0.10 -0.35 0.05 0.57 16 1 0.02 -0.17 0.11 0.01 0.10 -0.12 0.01 0.03 -0.05 17 1 -0.05 0.00 0.13 0.05 0.03 -0.18 0.01 0.00 -0.03 18 8 0.06 0.04 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 19 6 -0.11 -0.03 0.00 0.05 0.01 -0.01 0.02 0.01 -0.01 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.06 -0.04 0.08 -0.01 0.05 0.07 -0.01 0.01 0.00 22 6 0.08 -0.07 0.05 -0.03 0.05 0.04 -0.01 0.01 0.00 23 6 -0.06 0.00 0.02 0.03 0.01 0.00 0.01 0.00 0.00 24 6 0.04 0.08 -0.07 -0.03 -0.06 -0.03 -0.01 -0.02 0.00 25 6 0.01 0.05 -0.10 -0.02 -0.07 -0.07 0.00 -0.01 0.00 26 1 0.06 0.22 0.45 0.09 0.16 0.53 0.00 0.00 0.02 27 1 0.18 0.11 0.15 -0.04 0.07 0.32 -0.03 0.00 0.02 28 1 -0.07 -0.02 -0.03 0.02 0.00 -0.04 0.01 0.00 0.00 29 1 0.13 -0.10 -0.31 -0.13 -0.09 -0.31 -0.03 0.00 -0.01 30 1 -0.05 -0.18 -0.40 -0.09 -0.13 -0.51 0.00 0.00 -0.02 31 1 -0.08 -0.04 0.05 0.04 0.02 0.00 0.02 0.01 0.00 32 1 -0.16 -0.04 -0.10 0.05 0.02 0.01 0.01 0.01 -0.02 34 35 36 A A A Frequencies -- 855.2579 860.9026 872.7053 Red. masses -- 2.0279 1.2637 1.3156 Frc consts -- 0.8740 0.5518 0.5903 IR Inten -- 20.9154 0.4118 5.1674 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.18 0.01 0.01 0.02 0.00 -0.02 0.02 2 6 -0.03 0.02 -0.14 0.00 0.00 -0.01 -0.02 0.00 -0.03 3 6 0.00 -0.05 0.08 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.01 0.02 0.04 0.00 0.01 0.01 0.00 -0.02 0.00 5 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.05 7 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.04 -0.01 -0.05 8 6 0.00 0.01 0.02 0.00 0.00 0.01 0.04 -0.01 -0.07 9 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.03 0.02 0.05 10 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 11 1 -0.03 -0.02 0.06 -0.01 -0.01 0.02 0.23 -0.02 -0.37 12 1 -0.07 -0.03 0.05 -0.02 -0.01 0.00 0.12 -0.01 -0.17 13 1 0.09 -0.01 -0.13 0.02 0.00 -0.04 -0.18 0.02 0.30 14 1 -0.02 -0.02 -0.05 0.00 0.00 -0.02 -0.28 0.04 0.48 15 1 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.27 -0.04 -0.45 16 1 0.09 0.09 -0.15 0.02 0.02 -0.01 -0.03 -0.02 -0.03 17 1 0.13 0.03 -0.32 0.03 -0.01 -0.03 0.00 0.05 -0.07 18 8 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 -0.01 -0.12 -0.02 -0.01 -0.01 0.04 0.02 -0.02 20 6 0.00 0.01 0.03 0.00 0.00 0.01 0.01 0.00 0.00 21 6 0.01 -0.02 -0.02 0.01 0.01 0.06 -0.01 0.01 0.00 22 6 0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 23 6 -0.01 0.00 0.02 -0.02 -0.04 -0.10 0.01 0.00 -0.01 24 6 0.01 0.02 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.01 25 6 0.01 0.01 0.00 0.01 0.03 0.05 0.00 -0.02 0.01 26 1 0.03 0.05 0.06 -0.07 -0.16 -0.47 -0.01 -0.04 -0.03 27 1 -0.01 -0.07 -0.26 0.06 0.08 0.19 -0.05 -0.01 0.02 28 1 -0.01 0.02 0.03 0.07 0.16 0.52 0.02 0.02 0.02 29 1 0.04 0.00 -0.02 0.05 0.05 0.18 -0.03 0.02 0.03 30 1 0.04 0.06 0.25 -0.08 -0.17 -0.54 -0.01 0.00 -0.04 31 1 0.03 -0.01 0.29 -0.03 0.00 0.08 0.09 0.01 0.02 32 1 -0.12 0.04 -0.68 0.01 0.01 -0.08 -0.05 -0.01 -0.07 37 38 39 A A A Frequencies -- 883.1433 887.1259 892.8586 Red. masses -- 2.2505 1.2882 1.2468 Frc consts -- 1.0342 0.5973 0.5856 IR Inten -- 3.7911 0.1409 3.6110 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.06 0.00 0.01 -0.02 0.02 0.03 -0.02 2 6 0.06 -0.01 0.06 0.01 0.00 0.01 0.01 -0.01 0.01 3 6 -0.01 -0.11 -0.05 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 4 6 -0.01 0.10 0.04 0.00 0.01 0.00 -0.01 0.03 0.03 5 6 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.00 -0.05 6 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.02 -0.07 0.00 0.00 -0.01 -0.03 0.01 0.03 8 6 0.01 0.02 0.02 0.00 0.00 0.00 0.04 0.00 -0.05 9 6 -0.03 -0.06 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.03 -0.05 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.05 11 1 0.00 -0.06 0.02 -0.01 0.00 0.02 0.09 -0.03 -0.14 12 1 -0.04 -0.07 -0.08 -0.01 0.00 0.00 0.12 -0.04 -0.23 13 1 0.16 0.01 -0.25 0.03 0.00 -0.04 -0.28 0.06 0.47 14 1 -0.34 0.04 0.46 -0.03 0.01 0.05 0.21 -0.03 -0.38 15 1 0.16 -0.03 -0.27 0.01 0.00 -0.02 -0.06 0.01 0.10 16 1 0.11 0.15 0.02 0.01 0.01 0.01 0.03 0.06 -0.07 17 1 0.06 -0.18 0.03 0.00 -0.02 0.02 0.02 -0.03 -0.02 18 8 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.11 -0.08 0.05 0.00 -0.01 0.01 -0.02 -0.02 0.02 20 6 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 21 6 0.02 -0.02 -0.01 0.01 0.02 0.05 0.01 0.00 0.02 22 6 0.05 -0.05 0.03 -0.01 -0.03 -0.09 0.01 -0.01 0.02 23 6 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 24 6 0.05 0.08 -0.04 0.01 0.03 0.09 0.01 0.02 0.01 25 6 0.01 0.07 -0.02 -0.01 -0.02 -0.06 0.00 0.02 0.00 26 1 0.04 0.12 0.06 0.05 0.12 0.32 0.03 0.07 0.12 27 1 0.15 0.04 -0.06 -0.08 -0.18 -0.56 -0.02 -0.10 -0.32 28 1 -0.02 -0.01 0.08 -0.01 -0.01 -0.03 0.04 0.10 0.34 29 1 0.07 -0.09 -0.23 0.09 0.18 0.57 -0.02 -0.09 -0.28 30 1 0.04 0.03 0.15 -0.05 -0.10 -0.34 0.02 0.02 0.09 31 1 -0.29 -0.03 0.00 -0.03 0.00 -0.02 -0.08 0.00 -0.02 32 1 0.19 0.04 0.10 0.02 0.00 0.06 0.06 0.02 0.04 40 41 42 A A A Frequencies -- 894.9898 905.7989 969.3383 Red. masses -- 1.2900 1.1891 1.3342 Frc consts -- 0.6088 0.5748 0.7386 IR Inten -- 1.2357 12.1827 1.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.01 0.01 0.05 0.04 -0.02 2 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.03 0.02 3 6 -0.01 -0.04 -0.01 0.00 0.02 0.01 -0.01 0.03 0.08 4 6 -0.01 0.04 0.03 0.00 -0.02 -0.01 0.01 0.03 -0.10 5 6 0.03 0.00 -0.03 0.01 0.00 -0.02 -0.01 -0.01 -0.01 6 6 -0.01 0.00 0.01 -0.02 0.01 0.04 0.01 0.00 0.00 7 6 -0.02 0.01 0.01 0.02 0.00 -0.03 0.01 0.00 0.01 8 6 0.03 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 -0.01 -0.02 0.01 -0.04 0.01 0.06 0.00 0.01 0.00 10 6 -0.01 -0.01 0.03 0.04 0.00 -0.06 -0.01 0.01 0.01 11 1 0.05 -0.03 -0.08 -0.39 0.06 0.61 0.02 0.01 -0.03 12 1 0.07 -0.04 -0.17 0.36 -0.06 -0.55 0.02 0.01 0.00 13 1 -0.17 0.04 0.28 -0.06 0.00 0.09 -0.01 0.00 0.02 14 1 0.11 -0.02 -0.22 -0.02 0.00 0.04 0.02 0.00 -0.01 15 1 -0.03 0.00 0.04 0.02 0.00 -0.03 0.00 0.00 0.04 16 1 0.05 0.07 -0.05 -0.03 -0.03 0.01 -0.26 -0.23 0.69 17 1 0.03 -0.06 -0.03 -0.01 0.04 0.00 0.04 0.24 -0.53 18 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.05 0.00 19 6 -0.04 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.00 20 6 0.00 0.02 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 21 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.01 0.01 -0.01 25 6 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 26 1 -0.01 -0.01 -0.12 0.00 -0.01 0.00 0.01 0.03 0.01 27 1 0.11 0.15 0.41 -0.01 0.00 0.00 0.03 0.01 0.00 28 1 -0.09 -0.17 -0.51 0.00 0.00 0.01 0.00 -0.01 0.00 29 1 0.09 0.12 0.42 0.00 0.00 -0.01 0.01 -0.01 0.01 30 1 -0.01 -0.04 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 31 1 -0.07 -0.01 0.07 0.02 0.00 0.00 -0.09 0.01 0.08 32 1 0.05 0.02 -0.06 -0.02 0.00 -0.02 0.10 0.03 0.02 43 44 45 A A A Frequencies -- 980.5079 1012.9716 1021.2568 Red. masses -- 3.2390 1.1476 5.4998 Frc consts -- 1.8347 0.6938 3.3796 IR Inten -- 0.4656 29.2568 7.9866 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.13 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 0.00 -0.10 -0.07 0.01 0.00 0.03 -0.03 0.01 0.00 3 6 0.03 0.23 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 4 6 -0.05 -0.10 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.15 -0.02 7 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 8 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.10 -0.08 -0.06 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 10 6 -0.03 0.04 -0.03 0.00 0.00 0.00 0.11 -0.08 0.08 11 1 -0.01 0.05 -0.05 0.00 0.00 0.00 0.11 -0.10 0.07 12 1 0.04 0.09 0.08 0.00 0.00 0.00 -0.02 0.02 -0.01 13 1 0.05 -0.04 -0.01 0.00 0.00 0.00 -0.11 -0.08 -0.06 14 1 0.02 -0.02 0.06 0.00 0.00 0.00 0.00 -0.03 0.01 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.16 -0.04 16 1 -0.18 -0.04 -0.53 -0.01 -0.01 0.07 0.03 0.01 0.00 17 1 -0.10 0.14 0.46 0.01 0.00 -0.05 0.02 -0.03 0.03 18 8 -0.06 -0.16 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.07 0.01 0.02 0.00 0.09 -0.01 0.00 -0.03 20 6 -0.03 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 21 6 0.01 0.02 -0.01 0.01 0.03 -0.01 0.10 0.31 -0.11 22 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.03 -0.05 0.01 23 6 -0.02 -0.01 0.01 -0.03 0.00 0.00 -0.30 -0.04 0.06 24 6 0.02 0.04 -0.02 0.00 0.00 0.00 0.01 0.06 -0.02 25 6 0.00 0.03 -0.01 0.02 -0.02 0.00 0.20 -0.27 0.06 26 1 0.04 0.07 0.01 0.02 -0.03 -0.04 0.12 -0.35 0.09 27 1 0.08 0.02 0.00 0.00 0.00 0.02 -0.03 0.06 -0.02 28 1 -0.01 -0.05 0.00 -0.03 -0.01 -0.01 -0.31 -0.04 0.06 29 1 0.01 -0.02 0.02 0.00 0.01 0.01 -0.02 -0.07 0.02 30 1 0.01 0.02 -0.01 -0.01 0.02 -0.05 0.05 0.35 -0.10 31 1 -0.31 0.02 0.00 -0.18 0.01 -0.79 0.11 -0.02 0.25 32 1 0.22 0.12 -0.20 -0.14 0.02 -0.54 0.10 -0.01 0.19 46 47 48 A A A Frequencies -- 1022.0616 1068.8305 1072.5203 Red. masses -- 6.0233 2.2350 2.2958 Frc consts -- 3.7071 1.5043 1.5559 IR Inten -- 0.6446 0.1354 2.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 4 6 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.03 0.01 5 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.02 6 6 -0.02 0.35 -0.04 0.01 0.00 0.00 -0.07 0.02 -0.04 7 6 0.05 -0.04 0.03 -0.01 0.01 -0.01 0.10 -0.15 0.08 8 6 -0.25 -0.18 -0.13 -0.01 -0.01 0.00 0.11 0.09 0.06 9 6 -0.01 0.06 -0.02 0.01 -0.02 0.01 -0.06 0.17 -0.06 10 6 0.26 -0.18 0.18 0.00 0.01 0.00 -0.02 -0.09 0.00 11 1 0.27 -0.23 0.16 0.01 0.03 0.00 -0.15 -0.36 -0.04 12 1 -0.05 0.05 -0.03 0.04 -0.02 0.03 -0.40 0.16 -0.28 13 1 -0.26 -0.18 -0.14 -0.01 -0.01 0.00 0.12 0.10 0.07 14 1 0.02 -0.06 0.04 0.00 0.04 0.00 -0.05 -0.51 0.01 15 1 -0.08 0.36 -0.08 0.03 0.00 0.02 -0.34 -0.01 -0.20 16 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.03 0.03 0.02 17 1 0.00 0.01 0.02 0.02 -0.02 0.01 0.07 -0.04 -0.02 18 8 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 19 6 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 -0.14 0.05 0.07 -0.05 0.00 0.01 -0.01 0.00 22 6 -0.02 0.03 -0.01 -0.06 0.17 -0.05 0.00 0.02 0.00 23 6 0.14 0.02 -0.03 -0.15 -0.02 0.03 -0.02 0.00 0.00 24 6 -0.01 -0.03 0.01 0.01 -0.18 0.05 0.00 -0.02 0.01 25 6 -0.09 0.13 -0.03 0.05 0.07 -0.03 0.01 0.00 0.00 26 1 -0.05 0.17 -0.04 0.31 0.25 -0.14 0.03 0.02 -0.02 27 1 0.02 -0.03 0.01 0.37 -0.33 0.06 0.04 -0.03 0.01 28 1 0.15 0.01 -0.03 -0.17 -0.03 0.03 -0.02 0.00 0.00 29 1 0.00 0.04 -0.01 0.23 0.40 -0.15 0.03 0.04 -0.02 30 1 -0.02 -0.16 0.04 0.37 -0.17 -0.01 0.04 -0.02 0.00 31 1 -0.08 0.01 -0.12 -0.04 -0.01 0.04 0.01 0.00 0.00 32 1 0.02 0.02 -0.11 0.08 0.00 0.01 -0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 1126.1997 1128.1641 1144.0684 Red. masses -- 1.6251 1.8266 2.4331 Frc consts -- 1.2144 1.3697 1.8764 IR Inten -- 30.4867 64.2338 256.2713 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.02 -0.03 0.00 -0.06 -0.08 0.01 2 6 -0.07 0.02 0.02 0.10 -0.03 -0.03 0.27 -0.07 -0.07 3 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.02 0.03 4 6 0.02 0.00 0.00 -0.03 0.00 0.01 -0.07 0.06 0.00 5 6 0.03 -0.01 0.02 -0.06 0.02 -0.04 0.00 -0.05 0.00 6 6 0.02 0.04 0.01 -0.04 -0.09 -0.02 0.04 0.06 0.02 7 6 -0.03 0.01 -0.02 0.07 -0.02 0.05 -0.03 0.02 -0.02 8 6 0.02 -0.03 0.01 -0.04 0.06 -0.03 0.01 -0.05 0.01 9 6 0.00 0.02 0.00 -0.01 -0.05 0.00 0.01 0.05 0.00 10 6 -0.04 -0.01 -0.02 0.08 0.02 0.05 -0.05 -0.02 -0.03 11 1 -0.11 -0.15 -0.05 0.24 0.34 0.11 -0.13 -0.19 -0.08 12 1 0.08 0.03 0.04 -0.16 -0.07 -0.09 0.16 0.07 0.09 13 1 0.10 -0.18 0.08 -0.22 0.40 -0.17 0.14 -0.31 0.12 14 1 -0.08 -0.09 -0.04 0.18 0.21 0.09 -0.08 -0.09 -0.04 15 1 0.12 0.05 0.07 -0.26 -0.11 -0.15 0.28 0.08 0.16 16 1 0.01 -0.01 0.02 -0.02 0.02 -0.04 -0.17 0.04 -0.10 17 1 0.06 -0.07 0.02 -0.06 0.09 -0.01 -0.23 0.17 -0.01 18 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 0.01 19 6 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.03 0.00 20 6 -0.02 0.06 -0.01 -0.05 0.03 0.00 -0.07 0.01 0.01 21 6 -0.08 -0.05 0.03 -0.04 -0.03 0.02 -0.01 -0.01 0.00 22 6 0.06 -0.05 0.01 0.05 -0.03 0.00 0.03 -0.01 0.00 23 6 -0.01 0.08 -0.02 -0.02 0.04 -0.01 -0.03 0.01 0.00 24 6 -0.04 -0.05 0.02 -0.01 -0.03 0.01 0.02 0.00 0.00 25 6 0.09 -0.03 0.00 0.06 -0.02 0.00 0.02 0.00 0.00 26 1 0.36 0.16 -0.11 0.24 0.11 -0.09 0.09 0.04 -0.06 27 1 -0.25 0.03 0.03 -0.09 0.00 0.02 0.07 -0.02 0.00 28 1 -0.08 0.46 -0.13 -0.06 0.28 -0.08 -0.04 0.08 -0.02 29 1 0.24 0.07 -0.06 0.19 0.07 -0.05 0.13 0.06 -0.04 30 1 -0.39 0.06 0.04 -0.18 0.02 0.02 0.02 -0.03 0.00 31 1 0.10 -0.04 -0.03 0.00 0.01 0.01 -0.09 0.05 0.03 32 1 0.30 -0.04 -0.05 -0.13 -0.01 0.05 -0.55 0.03 0.15 52 53 54 A A A Frequencies -- 1215.7515 1216.3332 1227.9269 Red. masses -- 1.1012 1.0718 2.0332 Frc consts -- 0.9590 0.9343 1.8063 IR Inten -- 0.1334 0.7073 0.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.07 -0.02 5 6 0.04 0.01 0.03 0.00 0.00 0.00 0.19 0.13 0.11 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.05 0.01 -0.03 8 6 -0.02 0.04 -0.02 0.00 -0.01 0.00 0.02 0.01 0.01 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.08 -0.02 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.02 11 1 -0.06 -0.15 -0.03 0.01 0.02 0.00 -0.02 -0.11 -0.03 12 1 0.35 0.01 0.22 -0.06 0.00 -0.04 -0.34 -0.10 -0.20 13 1 -0.28 0.55 -0.23 0.05 -0.09 0.04 0.08 -0.11 0.06 14 1 -0.25 -0.49 -0.11 0.04 0.07 0.02 -0.08 -0.03 -0.04 15 1 0.11 0.01 0.06 -0.03 0.00 -0.02 -0.39 0.01 -0.23 16 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.10 -0.01 17 1 -0.09 0.04 0.00 0.00 0.00 0.00 -0.57 0.28 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.01 0.00 23 6 0.00 0.01 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 -0.01 0.01 -0.12 -0.09 0.05 -0.03 -0.02 0.01 27 1 0.07 -0.03 0.00 0.43 -0.18 -0.01 0.02 -0.02 0.00 28 1 -0.02 0.10 -0.03 -0.11 0.64 -0.18 0.00 -0.01 0.00 29 1 -0.06 -0.04 0.02 -0.39 -0.29 0.15 0.07 0.06 -0.03 30 1 0.01 0.00 0.00 0.13 -0.06 0.00 -0.15 0.06 0.00 31 1 -0.02 0.00 0.00 -0.04 0.00 0.01 -0.10 0.01 0.03 32 1 -0.03 0.01 0.01 -0.02 0.01 0.00 -0.16 0.05 0.03 55 56 57 A A A Frequencies -- 1234.6857 1243.0793 1258.8472 Red. masses -- 1.1476 1.1331 1.6781 Frc consts -- 1.0308 1.0316 1.5668 IR Inten -- 10.7131 6.8016 16.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 7 6 0.01 0.00 0.00 0.02 0.04 0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.01 0.00 0.04 0.01 0.02 0.00 0.01 0.00 10 6 0.00 0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 -0.21 -0.43 -0.09 0.00 0.00 0.00 12 1 0.05 0.01 0.03 0.44 0.04 0.27 0.03 0.01 0.02 13 1 -0.01 0.01 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 14 1 0.02 0.02 0.01 0.19 0.40 0.08 0.02 0.02 0.01 15 1 0.03 0.00 0.02 -0.45 -0.03 -0.27 0.04 0.00 0.02 16 1 0.01 0.01 0.01 -0.04 -0.02 0.00 0.04 0.02 0.02 17 1 0.07 -0.04 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 20 6 0.04 0.00 0.00 0.00 0.00 0.00 0.19 -0.02 -0.01 21 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 22 6 0.03 0.03 -0.01 0.00 0.00 0.00 -0.05 0.03 0.00 23 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 6 0.03 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.04 0.02 25 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.06 0.04 -0.02 26 1 -0.37 -0.27 0.15 0.01 0.01 0.00 0.15 0.10 -0.08 27 1 0.40 -0.17 -0.01 -0.01 0.00 0.00 -0.36 0.08 0.03 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 29 1 0.33 0.26 -0.13 -0.01 -0.01 0.00 -0.26 -0.12 0.08 30 1 -0.53 0.22 0.02 0.02 -0.01 0.00 -0.28 0.16 0.00 31 1 -0.13 0.02 0.04 0.01 0.00 0.00 -0.61 0.10 0.17 32 1 -0.07 0.02 0.01 0.00 0.00 0.00 -0.36 0.09 0.11 58 59 60 A A A Frequencies -- 1320.8184 1343.9101 1364.6550 Red. masses -- 1.2206 2.1058 1.4510 Frc consts -- 1.2546 2.2409 1.5921 IR Inten -- 2.4069 52.7698 19.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.09 -0.11 -0.02 -0.06 -0.10 0.01 2 6 -0.02 0.01 -0.01 -0.09 0.02 0.02 0.07 -0.01 -0.02 3 6 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.01 0.01 -0.02 0.00 -0.02 0.00 0.00 5 6 -0.07 0.05 -0.06 0.00 0.01 0.00 0.00 0.02 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.10 -0.25 -0.03 -0.02 -0.04 0.00 -0.04 -0.09 -0.02 12 1 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 -0.03 13 1 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 14 1 0.09 0.14 0.04 0.01 0.01 0.00 0.01 0.02 0.00 15 1 0.28 -0.02 0.17 0.02 0.00 0.01 0.05 0.00 0.03 16 1 0.64 0.20 0.20 0.10 0.01 0.04 -0.02 0.00 -0.02 17 1 -0.45 0.26 0.00 0.13 -0.08 -0.01 -0.12 0.07 0.02 18 8 0.00 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 19 6 0.00 -0.01 0.00 0.14 0.07 -0.03 -0.05 0.12 0.01 20 6 -0.01 0.00 0.00 -0.14 -0.11 0.06 0.05 0.00 -0.01 21 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 -0.01 0.00 22 6 0.00 0.00 0.00 0.05 -0.01 0.00 0.00 0.02 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 24 6 0.00 0.00 0.00 0.01 0.05 -0.02 -0.01 -0.01 0.00 25 6 0.00 0.00 0.00 -0.05 -0.01 0.01 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.38 0.32 -0.17 -0.01 -0.01 0.02 27 1 0.00 0.00 0.00 0.31 -0.06 -0.02 0.03 -0.03 0.00 28 1 0.00 0.00 0.00 0.01 -0.07 0.02 0.01 -0.08 0.02 29 1 0.01 0.00 0.00 0.02 -0.04 0.01 -0.11 -0.06 0.03 30 1 0.01 -0.01 0.00 -0.09 0.05 0.00 -0.11 0.05 0.00 31 1 0.07 -0.03 -0.02 -0.55 0.31 0.12 -0.36 0.23 0.09 32 1 -0.02 0.03 0.00 -0.23 -0.03 0.06 0.75 -0.31 -0.19 61 62 63 A A A Frequencies -- 1379.1532 1388.8253 1466.9674 Red. masses -- 1.3024 1.2671 4.4582 Frc consts -- 1.4596 1.4400 5.6527 IR Inten -- 36.9455 9.9233 6.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 2 6 -0.03 0.01 0.01 -0.01 0.01 0.00 0.03 -0.02 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.06 0.02 4 6 0.00 -0.01 0.00 0.03 0.03 0.01 -0.08 -0.09 -0.04 5 6 0.00 0.02 0.00 0.00 -0.08 0.00 -0.08 0.26 -0.07 6 6 0.00 0.00 0.00 0.04 0.01 0.02 0.20 -0.03 0.12 7 6 0.00 -0.01 0.00 0.02 0.03 0.01 -0.05 -0.10 -0.02 8 6 0.00 -0.01 0.00 -0.02 0.05 -0.02 -0.12 0.19 -0.09 9 6 0.00 -0.01 0.00 -0.03 0.02 -0.02 0.12 -0.05 0.08 10 6 0.01 0.01 0.00 -0.04 -0.06 -0.02 -0.03 -0.15 0.00 11 1 -0.04 -0.09 -0.02 0.22 0.49 0.09 -0.02 -0.14 0.00 12 1 -0.06 -0.01 -0.04 0.32 0.05 0.19 0.00 -0.07 0.00 13 1 -0.02 0.04 -0.02 0.12 -0.23 0.10 0.17 -0.37 0.14 14 1 0.02 0.04 0.01 -0.11 -0.25 -0.05 -0.11 -0.23 -0.04 15 1 0.06 0.00 0.04 -0.33 -0.02 -0.21 -0.20 -0.06 -0.12 16 1 0.00 -0.01 0.00 0.30 0.12 0.11 0.04 -0.05 0.01 17 1 0.08 -0.05 0.00 -0.25 0.12 0.01 0.50 -0.21 -0.02 18 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 6 0.02 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 20 6 -0.02 0.09 -0.02 -0.01 0.01 0.00 -0.01 0.10 -0.03 21 6 -0.05 0.01 0.00 -0.01 0.00 0.00 0.07 -0.04 0.00 22 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.03 0.02 23 6 0.01 -0.05 0.01 0.00 -0.01 0.00 -0.02 0.09 -0.02 24 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 25 6 0.04 0.02 -0.01 0.00 0.00 0.00 -0.04 -0.05 0.02 26 1 -0.34 -0.26 0.15 -0.04 -0.03 0.02 0.01 -0.01 0.00 27 1 -0.31 0.11 0.01 -0.04 0.01 0.00 0.01 -0.02 0.00 28 1 -0.05 0.25 -0.07 -0.01 0.03 -0.01 0.02 -0.16 0.05 29 1 0.26 0.17 -0.09 0.04 0.02 -0.01 -0.04 -0.04 0.02 30 1 0.46 -0.20 0.00 0.07 -0.03 0.00 -0.05 0.00 0.01 31 1 -0.42 0.16 0.09 -0.12 0.06 0.03 -0.04 0.00 0.01 32 1 -0.05 -0.03 0.00 0.07 -0.04 -0.02 -0.08 0.02 0.03 64 65 66 A A A Frequencies -- 1469.2928 1491.0741 1508.2994 Red. masses -- 6.3537 1.9115 2.3885 Frc consts -- 8.0815 2.5040 3.2015 IR Inten -- 8.0807 18.6612 6.4099 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 -0.04 0.02 0.01 2 6 -0.03 0.01 0.01 0.06 -0.02 -0.01 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.07 0.09 0.02 0.02 -0.01 0.00 4 6 0.02 0.02 0.01 -0.09 -0.07 -0.05 0.00 0.00 0.00 5 6 0.04 -0.11 0.03 0.03 -0.01 0.01 -0.02 0.03 -0.01 6 6 -0.09 0.01 -0.05 -0.04 -0.04 -0.02 -0.02 -0.03 -0.01 7 6 0.02 0.05 0.01 0.05 0.11 0.02 0.04 0.04 0.02 8 6 0.05 -0.09 0.04 0.01 -0.03 0.01 -0.01 0.02 -0.01 9 6 -0.06 0.01 -0.04 -0.09 -0.05 -0.05 -0.04 -0.03 -0.02 10 6 0.02 0.07 0.00 0.07 0.09 0.03 0.04 0.02 0.02 11 1 0.01 0.05 0.00 -0.06 -0.20 -0.03 -0.02 -0.11 0.00 12 1 0.01 0.02 0.00 0.08 -0.04 0.06 0.09 -0.02 0.06 13 1 -0.07 0.15 -0.06 0.07 -0.15 0.06 0.08 -0.15 0.06 14 1 0.03 0.07 0.01 -0.11 -0.24 -0.05 -0.04 -0.14 -0.01 15 1 0.07 0.02 0.04 -0.06 -0.05 -0.04 0.05 -0.03 0.03 16 1 0.13 0.05 0.05 0.59 0.14 0.20 -0.09 -0.02 -0.03 17 1 -0.08 0.02 0.00 0.53 -0.22 -0.01 -0.03 0.02 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.03 0.01 -0.02 0.01 0.01 0.02 0.01 -0.01 20 6 -0.06 0.32 -0.09 0.01 -0.01 0.00 0.02 -0.10 0.03 21 6 0.22 -0.13 0.00 -0.01 0.00 0.00 0.10 0.05 -0.03 22 6 -0.13 -0.13 0.06 0.02 0.02 -0.01 -0.17 -0.05 0.04 23 6 -0.05 0.30 -0.08 0.00 -0.01 0.00 0.02 -0.07 0.02 24 6 0.18 -0.10 0.01 -0.02 0.00 0.00 0.16 0.01 -0.03 25 6 -0.17 -0.17 0.08 0.02 0.01 -0.01 -0.14 0.00 0.02 26 1 0.08 0.01 -0.02 -0.03 -0.03 0.01 0.14 0.23 -0.10 27 1 0.05 -0.06 0.00 0.01 -0.01 0.00 -0.28 0.20 -0.03 28 1 0.08 -0.48 0.14 0.00 -0.03 0.01 -0.08 0.53 -0.15 29 1 -0.06 -0.09 0.04 -0.05 -0.04 0.02 0.29 0.32 -0.14 30 1 -0.10 0.00 0.02 -0.02 0.00 0.00 -0.12 0.16 -0.03 31 1 -0.31 0.08 0.07 0.06 -0.02 -0.01 0.10 -0.02 -0.02 32 1 -0.20 0.05 0.05 -0.01 0.00 0.01 0.09 -0.01 -0.03 67 68 69 A A A Frequencies -- 1512.2343 1553.6125 1554.8981 Red. masses -- 2.0558 2.2263 2.2796 Frc consts -- 2.7699 3.1660 3.2473 IR Inten -- 21.0582 2.4932 39.6590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 2 6 0.05 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 3 6 -0.08 0.06 0.01 0.04 -0.02 0.00 0.03 -0.02 0.00 4 6 -0.03 -0.02 -0.02 0.01 0.03 0.01 0.01 0.03 0.01 5 6 0.06 -0.09 0.04 -0.08 -0.09 -0.04 -0.06 -0.06 -0.03 6 6 0.06 0.08 0.03 0.08 -0.03 0.05 0.05 -0.02 0.03 7 6 -0.09 -0.07 -0.05 0.02 0.12 0.00 0.02 0.08 0.00 8 6 0.03 -0.06 0.03 -0.05 -0.07 -0.02 -0.03 -0.04 -0.02 9 6 0.09 0.06 0.05 0.10 -0.01 0.07 0.07 -0.01 0.04 10 6 -0.08 -0.02 -0.05 0.00 0.09 -0.01 0.00 0.06 -0.01 11 1 0.02 0.23 0.00 -0.19 -0.29 -0.09 -0.13 -0.19 -0.06 12 1 -0.26 0.05 -0.17 -0.34 -0.05 -0.21 -0.22 -0.03 -0.13 13 1 -0.20 0.39 -0.16 -0.10 0.00 -0.06 -0.07 -0.01 -0.04 14 1 0.07 0.30 0.01 -0.19 -0.29 -0.09 -0.12 -0.20 -0.06 15 1 -0.19 0.07 -0.13 -0.35 -0.07 -0.21 -0.22 -0.04 -0.13 16 1 0.43 0.12 0.15 0.01 0.04 0.01 -0.03 0.02 -0.01 17 1 0.27 -0.13 0.00 -0.13 0.07 0.01 -0.12 0.06 0.01 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 20 6 0.01 -0.04 0.01 0.08 0.02 -0.02 -0.12 -0.03 0.03 21 6 0.03 0.01 -0.01 -0.05 0.04 -0.01 0.08 -0.07 0.01 22 6 -0.05 -0.01 0.01 -0.04 -0.06 0.03 0.07 0.09 -0.04 23 6 0.00 -0.03 0.01 0.05 0.02 -0.01 -0.08 -0.02 0.02 24 6 0.05 0.00 -0.01 -0.08 0.04 0.00 0.12 -0.07 0.00 25 6 -0.04 0.01 0.00 -0.02 -0.06 0.02 0.03 0.08 -0.03 26 1 0.03 0.06 -0.02 0.20 0.09 -0.07 -0.30 -0.15 0.10 27 1 -0.10 0.06 -0.01 0.26 -0.09 -0.01 -0.39 0.13 0.02 28 1 -0.03 0.16 -0.05 0.07 -0.03 0.00 -0.11 0.03 0.01 29 1 0.07 0.09 -0.04 0.20 0.11 -0.06 -0.31 -0.18 0.10 30 1 -0.06 0.06 -0.01 0.26 -0.08 -0.02 -0.38 0.11 0.02 31 1 0.06 -0.01 -0.01 -0.06 0.00 0.02 0.07 0.01 -0.02 32 1 0.03 -0.01 -0.01 0.02 0.01 0.00 -0.04 0.00 0.00 70 71 72 A A A Frequencies -- 1645.1431 1649.7276 1673.2283 Red. masses -- 5.6787 5.4614 5.6935 Frc consts -- 9.0554 8.7575 9.3916 IR Inten -- 13.3336 14.7272 2.2671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.08 0.04 0.02 0.04 -0.02 -0.01 2 6 -0.01 0.07 0.00 0.03 0.00 0.00 -0.04 -0.08 0.00 3 6 0.13 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 -0.03 -0.03 0.00 0.00 0.00 0.04 0.03 0.02 5 6 -0.07 0.24 -0.06 0.01 -0.03 0.01 -0.15 -0.11 -0.08 6 6 0.15 -0.08 0.10 -0.02 0.01 -0.01 0.25 0.10 0.15 7 6 -0.05 0.19 -0.05 0.01 -0.02 0.01 -0.18 -0.21 -0.09 8 6 0.17 -0.30 0.13 -0.02 0.04 -0.02 0.11 0.06 0.06 9 6 -0.15 0.13 -0.10 0.02 -0.02 0.01 -0.24 -0.08 -0.14 10 6 0.00 -0.20 0.02 0.00 0.02 0.00 0.18 0.20 0.09 11 1 0.21 0.20 0.12 -0.03 -0.02 -0.01 -0.07 -0.34 -0.02 12 1 0.15 0.18 0.08 -0.02 -0.02 -0.01 0.29 -0.05 0.19 13 1 -0.22 0.44 -0.18 0.03 -0.05 0.02 0.11 0.12 0.06 14 1 -0.19 -0.04 -0.11 0.02 0.01 0.01 0.07 0.35 0.02 15 1 -0.22 -0.11 -0.13 0.03 0.01 0.02 -0.32 0.07 -0.21 16 1 -0.09 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.01 -0.02 17 1 -0.01 0.06 0.02 0.01 -0.01 0.00 -0.08 0.05 0.00 18 8 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.02 0.05 0.00 19 6 0.03 -0.02 -0.01 0.07 -0.01 -0.02 -0.05 0.02 0.01 20 6 -0.01 -0.03 0.01 0.03 -0.26 0.08 0.04 -0.01 0.00 21 6 -0.01 0.02 0.00 -0.15 0.16 -0.02 -0.04 0.01 0.00 22 6 0.00 -0.02 0.01 -0.01 -0.19 0.06 0.03 0.01 -0.01 23 6 -0.01 0.04 -0.01 -0.07 0.34 -0.10 -0.02 0.01 0.00 24 6 0.01 -0.02 0.00 0.12 -0.19 0.04 0.03 -0.01 0.00 25 6 0.01 0.02 -0.01 0.06 0.18 -0.07 -0.03 -0.01 0.01 26 1 -0.04 -0.01 0.01 -0.29 -0.06 0.08 0.03 0.04 -0.02 27 1 -0.02 -0.01 0.01 -0.24 -0.07 0.06 -0.04 0.02 0.00 28 1 0.01 -0.06 0.02 0.07 -0.48 0.14 -0.01 -0.01 0.00 29 1 0.02 -0.01 0.00 0.22 -0.06 -0.02 -0.01 -0.03 0.01 30 1 0.03 0.00 0.00 0.30 -0.01 -0.04 0.04 -0.02 0.00 31 1 -0.02 0.00 0.00 0.05 -0.01 -0.01 0.06 -0.01 0.00 32 1 0.01 0.01 -0.01 0.15 -0.01 -0.06 -0.02 -0.01 0.01 73 74 75 A A A Frequencies -- 1674.7916 1679.7792 1698.5629 Red. masses -- 5.6925 8.1100 6.4056 Frc consts -- 9.4075 13.4826 10.8886 IR Inten -- 3.2878 27.0289 389.1530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.18 -0.10 -0.04 0.28 -0.15 -0.06 2 6 0.01 -0.02 0.00 -0.04 -0.32 0.00 -0.17 -0.12 0.02 3 6 -0.03 0.01 0.00 -0.36 0.11 -0.04 0.27 -0.05 0.03 4 6 0.03 0.00 0.01 0.38 -0.01 0.10 -0.29 -0.01 -0.08 5 6 0.01 0.02 0.00 -0.09 0.09 -0.05 0.10 0.00 0.05 6 6 -0.03 -0.02 -0.02 -0.02 -0.07 0.00 -0.04 0.01 -0.02 7 6 0.02 0.03 0.01 0.04 0.13 0.01 0.01 -0.01 0.01 8 6 -0.01 -0.02 0.00 0.02 -0.11 0.02 -0.02 0.02 -0.01 9 6 0.02 0.01 0.01 0.00 0.06 -0.01 0.03 0.00 0.02 10 6 -0.02 -0.03 -0.01 -0.02 -0.11 0.00 -0.03 -0.01 -0.02 11 1 0.02 0.05 0.01 0.09 0.12 0.05 0.02 0.08 -0.01 12 1 -0.03 0.01 -0.02 0.01 0.07 0.00 -0.04 -0.01 -0.03 13 1 -0.02 0.00 -0.01 -0.09 0.08 -0.06 0.01 -0.03 0.00 14 1 -0.02 -0.05 -0.01 -0.08 -0.13 -0.04 0.02 0.00 0.01 15 1 0.03 -0.01 0.02 0.00 -0.08 0.01 0.06 0.02 0.03 16 1 -0.02 -0.02 -0.01 -0.25 -0.22 -0.17 0.21 0.16 0.16 17 1 0.02 -0.02 -0.01 0.08 -0.16 -0.09 -0.22 0.23 0.07 18 8 0.00 0.01 0.00 0.05 0.19 -0.01 0.05 0.10 0.00 19 6 -0.01 -0.03 0.00 -0.20 0.13 0.04 -0.29 0.18 0.06 20 6 0.20 0.05 -0.05 0.05 -0.06 0.01 0.10 -0.06 0.00 21 6 -0.29 0.03 0.03 0.02 0.03 -0.01 -0.02 0.03 -0.01 22 6 0.26 0.11 -0.07 -0.04 -0.04 0.02 -0.01 -0.02 0.01 23 6 -0.13 -0.04 0.03 0.01 0.04 -0.02 0.00 0.03 -0.01 24 6 0.28 -0.03 -0.03 -0.02 -0.02 0.01 0.02 -0.02 0.00 25 6 -0.27 -0.12 0.08 0.03 0.04 -0.01 -0.02 0.02 0.00 26 1 0.24 0.27 -0.13 -0.03 0.00 0.00 0.03 0.05 -0.04 27 1 -0.27 0.20 -0.03 0.00 -0.03 0.01 -0.04 0.00 0.00 28 1 -0.16 0.00 0.02 0.03 -0.04 0.01 0.01 -0.03 0.01 29 1 -0.21 -0.26 0.11 0.07 0.04 -0.02 0.04 0.01 -0.01 30 1 0.31 -0.22 0.02 0.01 0.04 -0.01 0.05 0.01 -0.01 31 1 -0.05 -0.02 0.03 0.27 -0.02 -0.04 0.41 -0.03 -0.05 32 1 0.04 0.01 0.00 -0.11 -0.06 0.04 -0.33 -0.04 0.09 76 77 78 A A A Frequencies -- 1739.4165 3168.4649 3198.5264 Red. masses -- 7.4130 1.0859 1.0890 Frc consts -- 13.2146 6.4231 6.5642 IR Inten -- 25.1026 7.7677 0.5211 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.18 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.12 0.49 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.03 -0.02 0.01 0.02 0.01 0.00 0.00 0.00 4 6 0.13 0.02 0.04 0.03 -0.07 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 16 1 -0.15 -0.07 -0.11 -0.33 0.87 0.17 0.00 0.01 0.00 17 1 0.19 -0.21 -0.04 -0.14 -0.26 -0.10 0.01 0.01 0.01 18 8 -0.09 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.22 0.15 0.05 0.00 0.00 0.00 0.02 0.08 0.00 20 6 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.03 0.07 -0.03 31 1 0.32 0.00 -0.05 0.00 0.00 0.00 -0.30 -0.94 0.06 32 1 -0.44 -0.05 0.11 0.01 0.02 0.00 0.01 0.04 0.00 79 80 81 A A A Frequencies -- 3203.5821 3209.1504 3215.4261 Red. masses -- 1.0913 1.0884 1.0877 Frc consts -- 6.5988 6.6041 6.6258 IR Inten -- 7.2339 8.1913 4.8852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.06 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.08 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.09 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.12 -0.09 -0.06 0.00 0.00 0.00 14 1 -0.03 0.02 -0.02 0.27 -0.17 0.18 0.00 0.00 0.00 15 1 0.00 -0.14 0.01 -0.01 0.89 -0.08 0.00 0.00 0.00 16 1 -0.11 0.27 0.05 -0.03 0.10 0.02 0.00 0.00 0.00 17 1 0.43 0.76 0.30 0.06 0.10 0.04 -0.01 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 26 1 -0.02 0.03 -0.01 -0.01 0.01 0.00 -0.10 0.12 -0.03 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.19 0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.03 -0.05 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.34 -0.06 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.71 0.26 31 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.08 0.01 32 1 -0.04 -0.18 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 82 83 84 A A A Frequencies -- 3220.3179 3222.3804 3227.7230 Red. masses -- 1.0883 1.0883 1.0908 Frc consts -- 6.6493 6.6580 6.6956 IR Inten -- 2.5765 0.9228 7.5724 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 0.03 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.58 -0.06 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.50 -0.38 -0.27 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.23 -0.13 0.15 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.30 0.03 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 17 1 -0.04 -0.07 -0.03 0.00 -0.01 0.00 0.06 0.11 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 24 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 25 6 0.03 -0.04 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 26 1 -0.40 0.48 -0.11 0.00 0.00 0.00 0.17 -0.20 0.05 27 1 -0.19 -0.48 0.18 0.00 0.00 0.00 -0.10 -0.25 0.10 28 1 0.26 0.03 -0.05 0.00 0.00 0.00 0.49 0.06 -0.09 29 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.15 0.18 -0.03 30 1 0.12 0.31 -0.12 0.00 0.00 0.00 0.09 0.24 -0.09 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 32 1 -0.07 -0.30 0.00 0.00 0.00 0.00 0.16 0.64 0.00 85 86 87 A A A Frequencies -- 3232.4889 3233.5005 3238.8889 Red. masses -- 1.0912 1.0936 1.0951 Frc consts -- 6.7180 6.7367 6.7683 IR Inten -- 0.5471 21.1202 24.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 -0.02 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.67 -0.08 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.13 0.09 0.07 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 -0.50 0.30 -0.33 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.24 -0.02 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 17 1 -0.05 -0.08 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 22 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 23 6 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.02 0.04 -0.02 25 6 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 26 1 0.26 -0.31 0.07 0.00 0.00 0.00 0.33 -0.40 0.09 27 1 0.08 0.20 -0.08 0.00 0.00 0.00 -0.18 -0.46 0.18 28 1 0.40 0.05 -0.08 0.00 0.00 0.00 0.12 0.02 -0.02 29 1 -0.26 0.32 -0.06 0.00 0.00 0.00 0.36 -0.43 0.08 30 1 0.08 0.21 -0.08 0.00 0.00 0.00 -0.08 -0.19 0.07 31 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 -0.14 -0.58 0.00 0.00 0.01 0.00 -0.06 -0.23 0.00 88 89 90 A A A Frequencies -- 3244.2989 3247.5364 3299.4293 Red. masses -- 1.0989 1.0995 1.0929 Frc consts -- 6.8146 6.8324 7.0100 IR Inten -- 22.7905 18.7726 18.9257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.05 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.04 11 1 0.03 -0.02 0.02 0.00 0.00 0.00 0.73 -0.45 0.50 12 1 0.00 0.42 -0.05 0.00 0.00 0.00 0.00 -0.09 0.01 13 1 0.50 0.37 0.27 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.26 0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.06 -0.01 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.15 0.18 -0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.16 0.42 -0.16 0.00 0.00 0.00 28 1 0.01 0.00 0.00 0.64 0.08 -0.12 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.31 -0.39 0.07 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.05 -0.13 0.05 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Molecular mass: 234.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1248.543533 13841.848719 14419.567929 X 0.999999 -0.000099 0.001239 Y 0.000106 0.999982 -0.006028 Z -0.001239 0.006028 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06937 0.00626 0.00601 Rotational constants (GHZ): 1.44548 0.13038 0.12516 Zero-point vibrational energy 679303.4 (Joules/Mol) 162.35742 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.64 26.43 45.70 82.01 120.70 (Kelvin) 151.81 185.02 245.17 280.03 351.78 385.67 424.69 519.30 565.52 574.75 621.36 658.12 676.45 713.66 733.85 776.87 814.02 881.33 910.36 919.68 982.92 1041.58 1048.33 1116.62 1132.15 1180.01 1189.80 1200.05 1230.52 1238.65 1255.63 1270.64 1276.37 1284.62 1287.69 1303.24 1394.66 1410.73 1457.44 1469.36 1470.52 1537.81 1543.12 1620.35 1623.17 1646.06 1749.19 1750.03 1766.71 1776.44 1788.51 1811.20 1900.36 1933.58 1963.43 1984.29 1998.21 2110.64 2113.98 2145.32 2170.10 2175.77 2235.30 2237.15 2366.99 2373.59 2407.40 2409.65 2416.82 2443.85 2502.63 4558.71 4601.96 4609.23 4617.25 4626.28 4633.31 4636.28 4643.97 4650.82 4652.28 4660.03 4667.82 4672.47 4747.14 Zero-point correction= 0.258733 (Hartree/Particle) Thermal correction to Energy= 0.274483 Thermal correction to Enthalpy= 0.275427 Thermal correction to Gibbs Free Energy= 0.211904 Sum of electronic and zero-point Energies= -728.806798 Sum of electronic and thermal Energies= -728.791048 Sum of electronic and thermal Enthalpies= -728.790104 Sum of electronic and thermal Free Energies= -728.853627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 172.240 60.454 133.696 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.254 Rotational 0.889 2.981 33.877 Vibrational 170.463 54.492 57.566 Vibration 1 0.593 1.987 7.607 Vibration 2 0.593 1.986 6.803 Vibration 3 0.594 1.983 5.716 Vibration 4 0.596 1.975 4.558 Vibration 5 0.601 1.960 3.798 Vibration 6 0.605 1.945 3.350 Vibration 7 0.611 1.925 2.967 Vibration 8 0.626 1.879 2.431 Vibration 9 0.635 1.847 2.183 Vibration 10 0.660 1.772 1.770 Vibration 11 0.673 1.732 1.609 Vibration 12 0.689 1.683 1.444 Vibration 13 0.735 1.553 1.118 Vibration 14 0.760 1.485 0.989 Vibration 15 0.766 1.471 0.965 Vibration 16 0.793 1.401 0.853 Vibration 17 0.816 1.344 0.774 Vibration 18 0.827 1.316 0.737 Vibration 19 0.852 1.259 0.668 Vibration 20 0.865 1.228 0.633 Vibration 21 0.895 1.162 0.565 Vibration 22 0.922 1.105 0.512 Vibration 23 0.972 1.005 0.429 Q Log10(Q) Ln(Q) Total Bot 0.339828D-97 -97.468741 -224.430071 Total V=0 0.346681D+22 21.539929 49.597521 Vib (Bot) 0.427137-112 -112.369432 -258.740180 Vib (Bot) 1 0.169024D+02 1.227949 2.827456 Vib (Bot) 2 0.112777D+02 1.052222 2.422830 Vib (Bot) 3 0.651818D+01 0.814126 1.874595 Vib (Bot) 4 0.362390D+01 0.559176 1.287550 Vib (Bot) 5 0.245348D+01 0.389782 0.897507 Vib (Bot) 6 0.194289D+01 0.288449 0.664179 Vib (Bot) 7 0.158592D+01 0.200281 0.461164 Vib (Bot) 8 0.118249D+01 0.072799 0.167627 Vib (Bot) 9 0.102656D+01 0.011383 0.026211 Vib (Bot) 10 0.800321D+00 -0.096736 -0.222742 Vib (Bot) 11 0.721695D+00 -0.141647 -0.326153 Vib (Bot) 12 0.646021D+00 -0.189753 -0.436923 Vib (Bot) 13 0.507505D+00 -0.294560 -0.678249 Vib (Bot) 14 0.455751D+00 -0.341272 -0.785808 Vib (Bot) 15 0.446356D+00 -0.350318 -0.806638 Vib (Bot) 16 0.402863D+00 -0.394842 -0.909158 Vib (Bot) 17 0.372636D+00 -0.428715 -0.987153 Vib (Bot) 18 0.358711D+00 -0.445256 -1.025239 Vib (Bot) 19 0.332516D+00 -0.478188 -1.101068 Vib (Bot) 20 0.319340D+00 -0.495747 -1.141500 Vib (Bot) 21 0.293439D+00 -0.532483 -1.226087 Vib (Bot) 22 0.273161D+00 -0.563581 -1.297694 Vib (Bot) 23 0.240613D+00 -0.618681 -1.424565 Vib (V=0) 0.435751D+07 6.639238 15.287411 Vib (V=0) 1 0.174098D+02 1.240794 2.857034 Vib (V=0) 2 0.117888D+02 1.071470 2.467151 Vib (V=0) 3 0.703733D+01 0.847408 1.951228 Vib (V=0) 4 0.415823D+01 0.618908 1.425089 Vib (V=0) 5 0.300391D+01 0.477687 1.099914 Vib (V=0) 6 0.250620D+01 0.399016 0.918768 Vib (V=0) 7 0.216287D+01 0.335030 0.771436 Vib (V=0) 8 0.178386D+01 0.251361 0.578779 Vib (V=0) 9 0.164185D+01 0.215333 0.495823 Vib (V=0) 10 0.144367D+01 0.159468 0.367189 Vib (V=0) 11 0.137798D+01 0.139242 0.320616 Vib (V=0) 12 0.131691D+01 0.119556 0.275289 Vib (V=0) 13 0.121243D+01 0.083658 0.192629 Vib (V=0) 14 0.117654D+01 0.070607 0.162580 Vib (V=0) 15 0.117025D+01 0.068278 0.157217 Vib (V=0) 16 0.114211D+01 0.057706 0.132873 Vib (V=0) 17 0.112358D+01 0.050606 0.116524 Vib (V=0) 18 0.111536D+01 0.047417 0.109181 Vib (V=0) 19 0.110047D+01 0.041579 0.095739 Vib (V=0) 20 0.109328D+01 0.038730 0.089180 Vib (V=0) 21 0.107975D+01 0.033322 0.076726 Vib (V=0) 22 0.106975D+01 0.029283 0.067426 Vib (V=0) 23 0.105488D+01 0.023204 0.053429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.140789D+09 8.148570 18.762775 Rotational 0.565095D+07 6.752121 15.547334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004084 -0.000006533 0.000029198 2 6 0.000023957 0.000000866 -0.000042272 3 6 -0.000013383 0.000005034 0.000004615 4 6 0.000011794 -0.000012560 0.000015254 5 6 -0.000002763 0.000016302 -0.000005798 6 6 0.000007099 -0.000006396 0.000004481 7 6 -0.000004396 0.000004513 -0.000010780 8 6 0.000001416 -0.000004472 0.000000781 9 6 0.000000373 0.000009637 0.000006755 10 6 -0.000005374 -0.000019063 -0.000003024 11 1 0.000002583 -0.000000081 0.000005149 12 1 -0.000002581 -0.000001915 0.000000736 13 1 -0.000001179 0.000003950 0.000000444 14 1 0.000003676 -0.000001808 0.000004392 15 1 0.000000100 0.000000602 -0.000000831 16 1 -0.000001273 0.000005036 -0.000001199 17 1 -0.000000710 0.000004718 -0.000003127 18 8 -0.000020302 -0.000001833 0.000010263 19 6 -0.000006509 0.000006553 -0.000018531 20 6 -0.000009049 -0.000006067 0.000016879 21 6 -0.000000558 0.000005727 -0.000002479 22 6 0.000008498 -0.000005292 -0.000002519 23 6 -0.000007833 0.000001370 0.000003799 24 6 0.000002963 -0.000001479 0.000010764 25 6 0.000008008 0.000008167 -0.000017684 26 1 0.000000393 0.000003245 0.000000103 27 1 0.000001738 0.000000284 -0.000001357 28 1 0.000000556 -0.000002779 -0.000003230 29 1 -0.000005121 0.000003343 0.000000073 30 1 0.000000678 -0.000003931 0.000000106 31 1 0.000002528 -0.000003681 0.000001899 32 1 0.000000588 -0.000001458 -0.000002857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042272 RMS 0.000008894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036376 RMS 0.000006576 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00135 0.00191 0.00274 0.00322 0.00809 Eigenvalues --- 0.00892 0.01181 0.01455 0.01461 0.01531 Eigenvalues --- 0.01566 0.01879 0.02030 0.02038 0.02063 Eigenvalues --- 0.02065 0.02201 0.02233 0.02264 0.02277 Eigenvalues --- 0.02303 0.02324 0.02527 0.02579 0.02649 Eigenvalues --- 0.02675 0.02705 0.02997 0.04601 0.11152 Eigenvalues --- 0.11458 0.11481 0.11848 0.11924 0.12185 Eigenvalues --- 0.12221 0.12511 0.12697 0.12716 0.13212 Eigenvalues --- 0.13245 0.13459 0.13763 0.14682 0.17091 Eigenvalues --- 0.17152 0.18795 0.19301 0.19491 0.19607 Eigenvalues --- 0.19609 0.20119 0.20508 0.20767 0.21838 Eigenvalues --- 0.23609 0.33030 0.33954 0.33981 0.34816 Eigenvalues --- 0.35013 0.35732 0.35774 0.36323 0.36527 Eigenvalues --- 0.36559 0.36724 0.36788 0.36814 0.36841 Eigenvalues --- 0.36884 0.36991 0.37038 0.37198 0.37618 Eigenvalues --- 0.37683 0.42140 0.42738 0.42823 0.43401 Eigenvalues --- 0.47886 0.48040 0.48433 0.48466 0.51862 Eigenvalues --- 0.51984 0.53777 0.59712 0.76769 0.81955 Angle between quadratic step and forces= 74.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026085 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80737 -0.00001 0.00000 -0.00006 -0.00006 2.80731 R2 2.55105 0.00001 0.00000 0.00002 0.00002 2.55107 R3 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 R4 2.79685 0.00000 0.00000 -0.00001 -0.00001 2.79683 R5 2.34186 0.00002 0.00000 0.00004 0.00004 2.34190 R6 2.56586 0.00002 0.00000 0.00002 0.00002 2.56588 R7 2.05919 0.00000 0.00000 0.00001 0.00001 2.05920 R8 2.77224 0.00000 0.00000 -0.00001 -0.00001 2.77224 R9 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R10 2.66424 0.00000 0.00000 0.00000 0.00000 2.66424 R11 2.65855 0.00001 0.00000 0.00002 0.00002 2.65857 R12 2.63065 0.00000 0.00000 -0.00001 -0.00001 2.63064 R13 2.05800 0.00000 0.00000 0.00000 0.00000 2.05800 R14 2.64029 0.00000 0.00000 0.00000 0.00000 2.64029 R15 2.05506 0.00000 0.00000 0.00001 0.00001 2.05508 R16 2.63873 0.00000 0.00000 0.00000 0.00000 2.63872 R17 2.05511 0.00000 0.00000 0.00000 0.00000 2.05512 R18 2.63621 0.00001 0.00000 0.00002 0.00002 2.63623 R19 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R20 2.04506 0.00000 0.00000 -0.00001 -0.00001 2.04505 R21 2.76228 0.00000 0.00000 -0.00003 -0.00003 2.76226 R22 2.06207 0.00000 0.00000 0.00000 0.00000 2.06207 R23 2.65652 0.00000 0.00000 0.00000 0.00000 2.65652 R24 2.65833 0.00002 0.00000 0.00004 0.00004 2.65837 R25 2.63421 0.00000 0.00000 0.00000 0.00000 2.63421 R26 2.05726 0.00000 0.00000 0.00001 0.00001 2.05727 R27 2.63894 0.00000 0.00000 -0.00001 -0.00001 2.63893 R28 2.05484 0.00000 0.00000 0.00001 0.00001 2.05485 R29 2.64248 0.00000 0.00000 0.00001 0.00001 2.64249 R30 2.05469 0.00000 0.00000 0.00001 0.00001 2.05469 R31 2.63186 -0.00001 0.00000 -0.00002 -0.00002 2.63184 R32 2.05507 0.00000 0.00000 0.00001 0.00001 2.05508 R33 2.05530 0.00000 0.00000 0.00001 0.00001 2.05531 A1 2.10017 0.00000 0.00000 0.00003 0.00003 2.10021 A2 2.06347 0.00000 0.00000 0.00002 0.00002 2.06349 A3 2.11952 0.00000 0.00000 -0.00006 -0.00006 2.11947 A4 1.99748 -0.00001 0.00000 0.00001 0.00001 1.99750 A5 2.11214 0.00000 0.00000 0.00002 0.00002 2.11216 A6 2.17356 0.00001 0.00000 -0.00003 -0.00003 2.17353 A7 2.26910 0.00004 0.00000 0.00006 0.00006 2.26917 A8 1.99205 -0.00002 0.00000 -0.00003 -0.00003 1.99202 A9 2.01763 -0.00002 0.00000 -0.00003 -0.00003 2.01761 A10 2.32334 0.00003 0.00000 -0.00003 -0.00003 2.32331 A11 1.99042 -0.00001 0.00000 -0.00001 -0.00001 1.99042 A12 1.96736 -0.00001 0.00000 0.00002 0.00002 1.96737 A13 2.02899 -0.00002 0.00000 -0.00005 -0.00005 2.02894 A14 2.18409 0.00002 0.00000 0.00003 0.00003 2.18412 A15 2.06925 0.00000 0.00000 0.00001 0.00001 2.06926 A16 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 A17 2.08161 0.00000 0.00000 -0.00001 -0.00001 2.08160 A18 2.08843 0.00000 0.00000 0.00001 0.00001 2.08844 A19 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A20 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A21 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 A22 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A23 2.09798 0.00000 0.00000 -0.00001 -0.00001 2.09797 A24 2.09936 0.00000 0.00000 0.00001 0.00001 2.09936 A25 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A26 2.09214 0.00000 0.00000 0.00000 0.00000 2.09214 A27 2.08046 0.00000 0.00000 0.00000 0.00000 2.08045 A28 2.09449 -0.00001 0.00000 -0.00003 -0.00003 2.09446 A29 2.08365 0.00000 0.00000 0.00002 0.00002 2.08366 A30 2.10503 0.00000 0.00000 0.00001 0.00001 2.10504 A31 2.20773 0.00001 0.00000 0.00000 0.00000 2.20773 A32 2.03076 -0.00001 0.00000 -0.00003 -0.00003 2.03073 A33 2.04446 0.00000 0.00000 0.00003 0.00003 2.04449 A34 2.07355 0.00000 0.00000 0.00000 0.00000 2.07355 A35 2.14015 0.00001 0.00000 0.00001 0.00001 2.14017 A36 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 A37 2.10884 0.00000 0.00000 0.00001 0.00001 2.10884 A38 2.07978 0.00000 0.00000 -0.00001 -0.00001 2.07977 A39 2.09453 0.00000 0.00000 0.00000 0.00000 2.09453 A40 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A41 2.09145 0.00000 0.00000 0.00000 0.00000 2.09145 A42 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A43 2.08845 0.00000 0.00000 0.00000 0.00000 2.08845 A44 2.09787 0.00000 0.00000 -0.00001 -0.00001 2.09787 A45 2.09681 0.00000 0.00000 0.00000 0.00000 2.09681 A46 2.10066 0.00000 0.00000 0.00001 0.00001 2.10066 A47 2.09355 0.00000 0.00000 -0.00001 -0.00001 2.09355 A48 2.08891 0.00000 0.00000 0.00000 0.00000 2.08891 A49 2.10338 0.00000 0.00000 0.00000 0.00000 2.10338 A50 2.09161 0.00000 0.00000 0.00000 0.00000 2.09160 A51 2.08788 0.00000 0.00000 0.00001 0.00001 2.08789 D1 3.13124 0.00000 0.00000 0.00010 0.00010 3.13134 D2 -0.00905 0.00000 0.00000 -0.00006 -0.00006 -0.00910 D3 -0.00345 0.00000 0.00000 0.00011 0.00011 -0.00335 D4 3.13944 0.00000 0.00000 -0.00004 -0.00004 3.13940 D5 3.13236 0.00000 0.00000 -0.00005 -0.00005 3.13231 D6 -0.03344 0.00000 0.00000 -0.00011 -0.00011 -0.03355 D7 -0.01636 0.00000 0.00000 -0.00006 -0.00006 -0.01642 D8 3.10103 0.00000 0.00000 -0.00012 -0.00012 3.10091 D9 2.61123 0.00000 0.00000 0.00026 0.00026 2.61149 D10 -0.42385 0.00000 0.00000 0.00026 0.00026 -0.42359 D11 -0.53172 0.00000 0.00000 0.00042 0.00042 -0.53131 D12 2.71638 0.00000 0.00000 0.00042 0.00042 2.71680 D13 0.02627 0.00000 0.00000 -0.00023 -0.00023 0.02604 D14 -3.03965 0.00001 0.00000 0.00009 0.00009 -3.03956 D15 3.06007 -0.00001 0.00000 -0.00024 -0.00024 3.05984 D16 -0.00584 0.00000 0.00000 0.00009 0.00009 -0.00576 D17 -2.63456 0.00001 0.00000 0.00031 0.00031 -2.63424 D18 0.55225 0.00001 0.00000 0.00048 0.00048 0.55273 D19 0.43211 0.00000 0.00000 -0.00001 -0.00001 0.43210 D20 -2.66427 0.00000 0.00000 0.00016 0.00016 -2.66411 D21 -3.14132 0.00000 0.00000 -0.00017 -0.00017 -3.14149 D22 0.02020 0.00000 0.00000 0.00005 0.00005 0.02025 D23 -0.04182 0.00000 0.00000 -0.00033 -0.00033 -0.04215 D24 3.11970 0.00000 0.00000 -0.00010 -0.00010 3.11960 D25 3.12750 0.00000 0.00000 0.00016 0.00016 3.12766 D26 -0.01979 0.00000 0.00000 -0.00007 -0.00007 -0.01986 D27 0.03208 0.00001 0.00000 0.00033 0.00033 0.03240 D28 -3.11522 0.00000 0.00000 0.00010 0.00010 -3.11511 D29 0.02793 0.00000 0.00000 0.00020 0.00020 0.02814 D30 -3.12825 0.00000 0.00000 -0.00003 -0.00003 -3.12828 D31 -3.13366 0.00000 0.00000 -0.00002 -0.00002 -3.13369 D32 -0.00666 0.00000 0.00000 -0.00026 -0.00026 -0.00692 D33 -0.00387 0.00000 0.00000 -0.00008 -0.00008 -0.00395 D34 3.13196 0.00000 0.00000 0.00008 0.00008 3.13204 D35 -3.13081 0.00000 0.00000 0.00015 0.00015 -3.13066 D36 0.00501 0.00000 0.00000 0.00032 0.00032 0.00533 D37 -0.00550 0.00000 0.00000 0.00009 0.00009 -0.00541 D38 3.12399 0.00000 0.00000 -0.00005 -0.00005 3.12393 D39 -3.14132 0.00000 0.00000 -0.00008 -0.00008 -3.14140 D40 -0.01184 0.00000 0.00000 -0.00022 -0.00022 -0.01205 D41 -0.00899 0.00000 0.00000 -0.00021 -0.00021 -0.00921 D42 3.13837 0.00000 0.00000 0.00001 0.00001 3.13839 D43 -3.13856 0.00000 0.00000 -0.00007 -0.00007 -3.13863 D44 0.00881 0.00000 0.00000 0.00015 0.00015 0.00896 D45 2.80761 0.00000 0.00000 -0.00036 -0.00036 2.80724 D46 -0.33577 0.00000 0.00000 -0.00033 -0.00033 -0.33610 D47 -0.30961 0.00000 0.00000 -0.00030 -0.00030 -0.30991 D48 2.83020 0.00000 0.00000 -0.00026 -0.00026 2.82994 D49 -3.12106 0.00000 0.00000 0.00009 0.00009 -3.12097 D50 0.01113 0.00000 0.00000 -0.00004 -0.00004 0.01109 D51 0.02224 0.00000 0.00000 0.00006 0.00006 0.02230 D52 -3.12875 0.00000 0.00000 -0.00008 -0.00008 -3.12883 D53 3.12290 0.00000 0.00000 -0.00009 -0.00009 3.12282 D54 -0.04564 0.00000 0.00000 -0.00011 -0.00011 -0.04575 D55 -0.02047 0.00000 0.00000 -0.00005 -0.00005 -0.02052 D56 3.09418 0.00000 0.00000 -0.00008 -0.00008 3.09410 D57 -0.00978 0.00000 0.00000 -0.00007 -0.00007 -0.00985 D58 3.13536 0.00000 0.00000 0.00010 0.00010 3.13546 D59 3.14129 0.00000 0.00000 0.00007 0.00007 3.14136 D60 0.00324 0.00000 0.00000 0.00023 0.00023 0.00348 D61 -0.00482 0.00000 0.00000 0.00007 0.00007 -0.00475 D62 -3.13561 0.00000 0.00000 -0.00006 -0.00006 -3.13567 D63 3.13322 0.00000 0.00000 -0.00010 -0.00010 3.13312 D64 0.00243 0.00000 0.00000 -0.00023 -0.00023 0.00219 D65 0.00653 0.00000 0.00000 -0.00006 -0.00006 0.00647 D66 -3.12296 0.00000 0.00000 -0.00004 -0.00004 -3.12300 D67 3.13733 0.00000 0.00000 0.00007 0.00007 3.13740 D68 0.00784 0.00000 0.00000 0.00009 0.00009 0.00793 D69 0.00633 0.00000 0.00000 0.00005 0.00005 0.00638 D70 -3.10837 0.00000 0.00000 0.00008 0.00008 -3.10829 D71 3.13585 0.00000 0.00000 0.00003 0.00003 3.13588 D72 0.02115 0.00000 0.00000 0.00006 0.00006 0.02120 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.668353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 -DE/DX = 0.0 ! ! R2 R(1,19) 1.35 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.48 -DE/DX = 0.0 ! ! R5 R(2,18) 1.2393 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3578 -DE/DX = 0.0 ! ! R7 R(3,17) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,5) 1.467 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0922 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4099 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4068 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R13 R(6,15) 1.089 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3972 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0875 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3964 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0875 -DE/DX = 0.0 ! ! R18 R(9,10) 1.395 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0876 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0822 -DE/DX = 0.0 ! ! R21 R(19,20) 1.4617 -DE/DX = 0.0 ! ! R22 R(19,31) 1.0912 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4058 -DE/DX = 0.0 ! ! R24 R(20,25) 1.4067 -DE/DX = 0.0 ! ! R25 R(21,22) 1.394 -DE/DX = 0.0 ! ! R26 R(21,30) 1.0887 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3965 -DE/DX = 0.0 ! ! R28 R(22,29) 1.0874 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3983 -DE/DX = 0.0 ! ! R30 R(23,28) 1.0873 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3927 -DE/DX = 0.0 ! ! R32 R(24,27) 1.0875 -DE/DX = 0.0 ! ! R33 R(25,26) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,19) 120.3311 -DE/DX = 0.0 ! ! A2 A(2,1,32) 118.2279 -DE/DX = 0.0 ! ! A3 A(19,1,32) 121.4398 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4474 -DE/DX = 0.0 ! ! A5 A(1,2,18) 121.0168 -DE/DX = 0.0 ! ! A6 A(3,2,18) 124.5358 -DE/DX = 0.0 ! ! A7 A(2,3,4) 130.0101 -DE/DX = 0.0 ! ! A8 A(2,3,17) 114.136 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.6019 -DE/DX = 0.0 ! ! A10 A(3,4,5) 133.1173 -DE/DX = 0.0 ! ! A11 A(3,4,16) 114.0429 -DE/DX = 0.0 ! ! A12 A(5,4,16) 112.7212 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.2528 -DE/DX = 0.0 ! ! A14 A(4,5,10) 125.1392 -DE/DX = 0.0 ! ! A15 A(6,5,10) 118.5591 -DE/DX = 0.0 ! ! A16 A(5,6,7) 121.0647 -DE/DX = 0.0 ! ! A17 A(5,6,15) 119.2672 -DE/DX = 0.0 ! ! A18 A(7,6,15) 119.6582 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.8995 -DE/DX = 0.0 ! ! A20 A(6,7,14) 119.8603 -DE/DX = 0.0 ! ! A21 A(8,7,14) 120.2349 -DE/DX = 0.0 ! ! A22 A(7,8,9) 119.5094 -DE/DX = 0.0 ! ! A23 A(7,8,13) 120.2054 -DE/DX = 0.0 ! ! A24 A(9,8,13) 120.2843 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.924 -DE/DX = 0.0 ! ! A26 A(8,9,12) 119.8711 -DE/DX = 0.0 ! ! A27 A(10,9,12) 119.2014 -DE/DX = 0.0 ! ! A28 A(5,10,9) 120.0056 -DE/DX = 0.0 ! ! A29 A(5,10,11) 119.3842 -DE/DX = 0.0 ! ! A30 A(9,10,11) 120.6094 -DE/DX = 0.0 ! ! A31 A(1,19,20) 126.4934 -DE/DX = 0.0 ! ! A32 A(1,19,31) 116.3542 -DE/DX = 0.0 ! ! A33 A(20,19,31) 117.1388 -DE/DX = 0.0 ! ! A34 A(19,20,21) 118.8054 -DE/DX = 0.0 ! ! A35 A(19,20,25) 122.6218 -DE/DX = 0.0 ! ! A36 A(21,20,25) 118.5727 -DE/DX = 0.0 ! ! A37 A(20,21,22) 120.8274 -DE/DX = 0.0 ! ! A38 A(20,21,30) 119.1627 -DE/DX = 0.0 ! ! A39 A(22,21,30) 120.0077 -DE/DX = 0.0 ! ! A40 A(21,22,23) 120.0544 -DE/DX = 0.0 ! ! A41 A(21,22,29) 119.8315 -DE/DX = 0.0 ! ! A42 A(23,22,29) 120.1138 -DE/DX = 0.0 ! ! A43 A(22,23,24) 119.6594 -DE/DX = 0.0 ! ! A44 A(22,23,28) 120.1994 -DE/DX = 0.0 ! ! A45 A(24,23,28) 120.1383 -DE/DX = 0.0 ! ! A46 A(23,24,25) 120.3587 -DE/DX = 0.0 ! ! A47 A(23,24,27) 119.9518 -DE/DX = 0.0 ! ! A48 A(25,24,27) 119.6859 -DE/DX = 0.0 ! ! A49 A(20,25,24) 120.5151 -DE/DX = 0.0 ! ! A50 A(20,25,26) 119.8402 -DE/DX = 0.0 ! ! A51 A(24,25,26) 119.6268 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 179.4067 -DE/DX = 0.0 ! ! D2 D(19,1,2,18) -0.5184 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -0.1979 -DE/DX = 0.0 ! ! D4 D(32,1,2,18) 179.8769 -DE/DX = 0.0 ! ! D5 D(2,1,19,20) 179.4711 -DE/DX = 0.0 ! ! D6 D(2,1,19,31) -1.9159 -DE/DX = 0.0 ! ! D7 D(32,1,19,20) -0.9372 -DE/DX = 0.0 ! ! D8 D(32,1,19,31) 177.6758 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 149.6123 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -24.2849 -DE/DX = 0.0 ! ! D11 D(18,2,3,4) -30.4656 -DE/DX = 0.0 ! ! D12 D(18,2,3,17) 155.6372 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.5051 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -174.159 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 175.3293 -DE/DX = 0.0 ! ! D16 D(17,3,4,16) -0.3349 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -150.9491 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 31.6415 -DE/DX = 0.0 ! ! D19 D(16,4,5,6) 24.7582 -DE/DX = 0.0 ! ! D20 D(16,4,5,10) -152.6512 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -179.9843 -DE/DX = 0.0 ! ! D22 D(4,5,6,15) 1.1575 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -2.3961 -DE/DX = 0.0 ! ! D24 D(10,5,6,15) 178.7457 -DE/DX = 0.0 ! ! D25 D(4,5,10,9) 179.1926 -DE/DX = 0.0 ! ! D26 D(4,5,10,11) -1.1341 -DE/DX = 0.0 ! ! D27 D(6,5,10,9) 1.8378 -DE/DX = 0.0 ! ! D28 D(6,5,10,11) -178.4888 -DE/DX = 0.0 ! ! D29 D(5,6,7,8) 1.6005 -DE/DX = 0.0 ! ! D30 D(5,6,7,14) -179.2356 -DE/DX = 0.0 ! ! D31 D(15,6,7,8) -179.5457 -DE/DX = 0.0 ! ! D32 D(15,6,7,14) -0.3817 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -0.2216 -DE/DX = 0.0 ! ! D34 D(6,7,8,13) 179.4481 -DE/DX = 0.0 ! ! D35 D(14,7,8,9) -179.3824 -DE/DX = 0.0 ! ! D36 D(14,7,8,13) 0.2873 -DE/DX = 0.0 ! ! D37 D(7,8,9,10) -0.315 -DE/DX = 0.0 ! ! D38 D(7,8,9,12) 178.9913 -DE/DX = 0.0 ! ! D39 D(13,8,9,10) -179.9844 -DE/DX = 0.0 ! ! D40 D(13,8,9,12) -0.6781 -DE/DX = 0.0 ! ! D41 D(8,9,10,5) -0.5153 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 179.8154 -DE/DX = 0.0 ! ! D43 D(12,9,10,5) -179.8261 -DE/DX = 0.0 ! ! D44 D(12,9,10,11) 0.5046 -DE/DX = 0.0 ! ! D45 D(1,19,20,21) 160.864 -DE/DX = 0.0 ! ! D46 D(1,19,20,25) -19.2381 -DE/DX = 0.0 ! ! D47 D(31,19,20,21) -17.7394 -DE/DX = 0.0 ! ! D48 D(31,19,20,25) 162.1585 -DE/DX = 0.0 ! ! D49 D(19,20,21,22) -178.8238 -DE/DX = 0.0 ! ! D50 D(19,20,21,30) 0.6377 -DE/DX = 0.0 ! ! D51 D(25,20,21,22) 1.2742 -DE/DX = 0.0 ! ! D52 D(25,20,21,30) -179.2643 -DE/DX = 0.0 ! ! D53 D(19,20,25,24) 178.9291 -DE/DX = 0.0 ! ! D54 D(19,20,25,26) -2.6149 -DE/DX = 0.0 ! ! D55 D(21,20,25,24) -1.1729 -DE/DX = 0.0 ! ! D56 D(21,20,25,26) 177.2832 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) -0.5604 -DE/DX = 0.0 ! ! D58 D(20,21,22,29) 179.6427 -DE/DX = 0.0 ! ! D59 D(30,21,22,23) 179.9826 -DE/DX = 0.0 ! ! D60 D(30,21,22,29) 0.1858 -DE/DX = 0.0 ! ! D61 D(21,22,23,24) -0.276 -DE/DX = 0.0 ! ! D62 D(21,22,23,28) -179.6573 -DE/DX = 0.0 ! ! D63 D(29,22,23,24) 179.5202 -DE/DX = 0.0 ! ! D64 D(29,22,23,28) 0.139 -DE/DX = 0.0 ! ! D65 D(22,23,24,25) 0.374 -DE/DX = 0.0 ! ! D66 D(22,23,24,27) -178.9325 -DE/DX = 0.0 ! ! D67 D(28,23,24,25) 179.7557 -DE/DX = 0.0 ! ! D68 D(28,23,24,27) 0.4491 -DE/DX = 0.0 ! ! D69 D(23,24,25,20) 0.3626 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -178.0967 -DE/DX = 0.0 ! ! D71 D(27,24,25,20) 179.671 -DE/DX = 0.0 ! ! 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REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 9 days 13 hours 10 minutes 46.3 seconds. File lengths (MBytes): RWF= 49158 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 13:25:17 2018.