Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200545/Gau-23005.inp" -scrdir="/scratch/webmo-13362/200545/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23006. 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 17-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; ----------------------- R-Benzoin (Conformer 3) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 1 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53304 B2 1.36242 B3 1.34695 B4 1.34278 B5 1.34104 B6 1.34116 B7 1.34566 B8 1.10065 B9 1.10422 B10 1.10397 B11 1.10412 B12 1.10401 B13 1.21254 B14 1.51462 B15 1.34528 B16 1.34203 B17 1.3414 B18 1.3414 B19 1.34213 B20 1.10313 B21 1.10393 B22 1.10384 B23 1.10393 B24 1.10296 B25 1.41288 B26 1.26765 B27 1.11678 A1 122.99199 A2 118.98825 A3 120.42819 A4 120.1862 A5 119.61789 A6 119.13465 A7 122.87284 A8 120.02968 A9 120.17799 A10 119.75237 A11 117.41862 A12 122.19581 A13 111.21015 A14 120.17493 A15 120.94642 A16 120.02861 A17 119.61761 A18 120.03261 A19 118.93278 A20 89.66577 A21 120.19195 A22 120.05171 A23 120.18301 A24 109.44009 A25 89.97568 A26 109.65588 D1 179.9289 D2 179.90965 D3 -0.04576 D4 -0.00114 D5 0.07603 D6 179.83692 D7 179.96939 D8 -179.95643 D9 179.95935 D10 179.95561 D11 -0.73154 D12 -119.96042 D13 55.61131 D14 179.69842 D15 -0.31045 D16 -0.21387 D17 0.20756 D18 -179.62609 D19 139.73792 D20 -179.89707 D21 179.85477 D22 -0.2434 D23 -0.61571 D24 -179.99999 D25 114.48136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 estimate D2E/DX2 ! ! R2 R(1,15) 1.5146 estimate D2E/DX2 ! ! R3 R(1,26) 1.4129 estimate D2E/DX2 ! ! R4 R(1,28) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.3624 estimate D2E/DX2 ! ! R6 R(2,14) 1.2125 estimate D2E/DX2 ! ! R7 R(3,4) 1.347 estimate D2E/DX2 ! ! R8 R(3,8) 1.3457 estimate D2E/DX2 ! ! R9 R(4,5) 1.3428 estimate D2E/DX2 ! ! R10 R(4,13) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.341 estimate D2E/DX2 ! ! R12 R(5,12) 1.1041 estimate D2E/DX2 ! ! R13 R(6,7) 1.3412 estimate D2E/DX2 ! ! R14 R(6,11) 1.104 estimate D2E/DX2 ! ! R15 R(7,8) 1.343 estimate D2E/DX2 ! ! R16 R(7,10) 1.1042 estimate D2E/DX2 ! ! R17 R(8,9) 1.1007 estimate D2E/DX2 ! ! R18 R(15,16) 1.3453 estimate D2E/DX2 ! ! R19 R(15,20) 1.3452 estimate D2E/DX2 ! ! R20 R(16,17) 1.342 estimate D2E/DX2 ! ! R21 R(16,25) 1.103 estimate D2E/DX2 ! ! R22 R(17,18) 1.3414 estimate D2E/DX2 ! ! R23 R(17,24) 1.1039 estimate D2E/DX2 ! ! R24 R(18,19) 1.3414 estimate D2E/DX2 ! ! R25 R(18,23) 1.1038 estimate D2E/DX2 ! ! R26 R(19,20) 1.3421 estimate D2E/DX2 ! ! R27 R(19,22) 1.1039 estimate D2E/DX2 ! ! R28 R(20,21) 1.1031 estimate D2E/DX2 ! ! R29 R(26,27) 1.2676 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2101 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.4401 estimate D2E/DX2 ! ! A3 A(2,1,28) 109.6559 estimate D2E/DX2 ! ! A4 A(15,1,26) 108.0839 estimate D2E/DX2 ! ! A5 A(15,1,28) 112.883 estimate D2E/DX2 ! ! A6 A(26,1,28) 105.35 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.992 estimate D2E/DX2 ! ! A8 A(1,2,14) 114.8092 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.1958 estimate D2E/DX2 ! ! A10 A(2,3,4) 118.9882 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.8769 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.1346 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4282 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.1532 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.4186 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.1862 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0614 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.7524 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6179 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.178 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.2041 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.3354 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.6349 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0297 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.2976 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.8728 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.8295 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.1749 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.3855 estimate D2E/DX2 ! ! A30 A(16,15,20) 118.4297 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.9464 estimate D2E/DX2 ! ! A32 A(15,16,25) 120.183 estimate D2E/DX2 ! ! A33 A(17,16,25) 118.8705 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0286 estimate D2E/DX2 ! ! A35 A(16,17,24) 120.0517 estimate D2E/DX2 ! ! A36 A(18,17,24) 119.9195 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6176 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.192 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1897 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.0326 estimate D2E/DX2 ! ! A41 A(18,19,22) 89.6658 estimate D2E/DX2 ! ! A42 A(20,19,22) 131.4159 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.9395 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.1277 estimate D2E/DX2 ! ! A45 A(19,20,21) 118.9328 estimate D2E/DX2 ! ! A46 A(1,26,27) 89.9757 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -119.9604 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 60.6553 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -0.6157 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 180.0 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 114.4814 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -64.9029 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 55.6113 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -125.5471 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -64.5395 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 114.302 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 179.3515 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -1.8069 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -180.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -58.745 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 62.1741 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.9289 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -0.2422 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -0.7315 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 179.0973 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 179.9096 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.0918 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.076 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.9254 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.8889 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 0.0083 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.0602 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.8369 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0458 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.9939 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.9556 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.0048 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.0011 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9564 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.9593 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.0041 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.0169 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.9385 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.9721 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.0168 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0142 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.889 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.9694 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.0662 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 179.6984 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -0.2434 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.823 estimate D2E/DX2 ! ! D47 D(20,15,16,25) -179.1189 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.6905 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.2582 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.8293 estimate D2E/DX2 ! ! D51 D(16,15,20,21) 179.1194 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.3105 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8548 estimate D2E/DX2 ! ! D54 D(25,16,17,18) 179.6321 estimate D2E/DX2 ! ! D55 D(25,16,17,24) -0.2027 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.2139 estimate D2E/DX2 ! ! D57 D(16,17,18,23) -179.8971 estimate D2E/DX2 ! ! D58 D(24,17,18,19) 179.6211 estimate D2E/DX2 ! ! D59 D(24,17,18,23) -0.0621 estimate D2E/DX2 ! ! D60 D(17,18,19,20) 0.2076 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 139.7379 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.8908 estimate D2E/DX2 ! ! D63 D(23,18,19,22) -40.5789 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.3233 estimate D2E/DX2 ! ! D65 D(18,19,20,21) -179.6261 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -119.7411 estimate D2E/DX2 ! ! D67 D(22,19,20,21) 60.3095 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.533041 3 6 0 1.142729 0.000000 2.274911 4 6 0 1.048682 0.001462 3.618576 5 6 0 2.156207 -0.000322 4.377825 6 6 0 3.367795 -0.004507 3.802991 7 6 0 3.466857 -0.006924 2.465500 8 6 0 2.361000 -0.004831 1.703429 9 1 0 2.509262 -0.008906 0.612815 10 1 0 4.464340 -0.011401 1.991886 11 1 0 4.278253 -0.006700 4.427338 12 1 0 2.072066 0.000994 5.478736 13 1 0 0.075257 0.004159 4.139416 14 8 0 -1.100571 -0.011827 2.041820 15 6 0 -0.705165 1.223333 -0.547975 16 6 0 -0.307183 2.454662 -0.180250 17 6 0 -0.916983 3.549277 -0.660874 18 6 0 -1.934952 3.425494 -1.525614 19 6 0 -2.334729 2.203622 -1.908446 20 6 0 -1.720205 1.113288 -1.423839 21 1 0 -2.059663 0.117540 -1.755721 22 1 0 -3.385737 2.536214 -1.849876 23 1 0 -2.437348 4.324054 -1.923936 24 1 0 -0.579807 4.552590 -0.347280 25 1 0 0.531734 2.578751 0.524973 26 8 0 1.332258 0.014317 -0.470237 27 1 0 0.909876 0.009778 -1.665436 28 1 0 -0.435822 -0.957150 -0.375650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533041 0.000000 3 C 2.545790 1.362424 0.000000 4 C 3.767470 2.334351 1.346954 0.000000 5 C 4.880018 3.569597 2.334392 1.342785 0.000000 6 C 5.079843 4.061371 2.699254 2.326441 1.341043 7 C 4.254155 3.590073 2.331940 2.679034 2.318368 8 C 2.911360 2.367145 1.345660 2.321639 2.682229 9 H 2.583025 2.672694 2.151756 3.341856 3.781537 10 H 4.888565 4.487872 3.333667 3.783253 3.319684 11 H 6.156689 5.165312 3.803223 3.329308 2.122634 12 H 5.857475 4.456677 3.335891 2.123089 1.104123 13 H 4.140103 2.607465 2.148463 1.104010 2.094567 14 O 2.319575 1.212540 2.255408 2.665638 4.007948 15 C 1.514622 2.514842 3.588863 4.682851 5.826515 16 C 2.480367 3.009168 3.762370 4.720979 5.733348 17 C 3.724914 4.272176 5.045653 5.896145 6.887135 18 C 4.219662 4.983315 5.970772 6.862126 7.957662 19 C 3.734847 4.706458 5.869339 6.844338 8.033871 20 C 2.495162 3.597451 4.807967 5.859083 7.065833 21 H 2.708982 3.882265 5.149284 6.209538 7.443644 22 H 4.617102 5.416615 6.629724 7.482847 8.713863 23 H 5.323499 6.048868 7.010329 7.845805 8.917015 24 H 4.602484 4.959623 5.528932 6.252420 7.109247 25 H 2.684827 2.819380 3.175776 4.059562 4.912738 26 O 1.412884 2.405877 2.751720 4.098656 4.917602 27 H 1.897801 3.325391 3.947233 5.285842 6.170449 28 H 1.116776 2.179261 3.230082 4.367669 5.498150 6 7 8 9 10 6 C 0.000000 7 C 1.341157 0.000000 8 C 2.328475 1.343010 0.000000 9 H 3.303683 2.085530 1.100653 0.000000 10 H 2.117206 1.104220 2.123037 2.392524 0.000000 11 H 1.103969 2.123010 3.330997 4.204750 2.442555 12 H 2.118269 3.320405 3.786351 4.885532 4.228622 13 H 3.309692 3.782204 3.340469 4.285029 4.886325 14 O 4.802923 4.587039 3.478079 3.882391 5.565135 15 C 6.085023 5.291534 3.997321 3.632959 5.890606 16 C 5.951402 5.225206 4.088589 3.824982 5.793710 17 C 7.135461 6.452816 5.382081 5.101187 6.976689 18 C 8.263055 7.542548 6.375662 6.009911 8.070687 19 C 8.367505 7.594493 6.322404 5.892053 8.145321 20 C 7.379496 6.579320 5.261771 4.826559 7.154069 21 H 7.769909 6.955331 5.614531 5.147915 7.524878 22 H 9.166262 8.488113 7.218578 6.877026 9.103470 23 H 9.232217 8.537222 7.410882 7.048305 9.042297 24 H 7.319525 6.713896 5.798607 5.592082 7.193409 25 H 5.045976 4.366499 3.377850 3.257960 4.932150 26 O 4.733312 3.629810 2.404892 1.599650 3.984049 27 H 5.995437 4.858298 3.668137 2.783669 5.100065 28 H 5.730277 4.919956 3.612713 3.248038 5.523699 11 12 13 14 15 11 H 0.000000 12 H 2.443922 0.000000 13 H 4.212860 2.404378 0.000000 14 O 5.884086 4.677412 2.404732 0.000000 15 C 7.148509 6.747471 4.905821 2.896378 0.000000 16 C 6.950856 6.611009 4.981038 3.413302 1.345282 17 C 8.094773 7.695423 6.049396 4.474341 2.338296 18 C 9.263990 8.766089 6.916578 5.023740 2.705119 19 C 9.421211 8.879295 6.871849 4.694249 2.338232 20 C 8.454120 7.953871 5.950098 3.696028 1.345197 21 H 8.855215 8.331995 6.270836 3.918918 2.125111 22 H 10.227735 9.482800 7.366234 5.182644 3.256388 23 H 10.207517 9.686239 7.857412 6.026116 3.808963 24 H 8.196636 7.854421 6.422443 5.178117 3.337655 25 H 5.995783 5.792860 4.461065 3.417067 2.125628 26 O 5.715380 5.994812 4.777977 3.497110 2.370413 27 H 6.961906 7.238091 5.864549 4.217359 2.308635 28 H 6.796658 6.440604 4.644475 2.679494 2.203803 16 17 18 19 20 16 C 0.000000 17 C 1.342027 0.000000 18 C 2.324253 1.341402 0.000000 19 C 2.675935 2.318885 1.341399 0.000000 20 C 2.311370 2.676066 2.324387 1.342130 0.000000 21 H 3.318951 3.779051 3.318292 2.109674 1.103128 22 H 3.503112 2.921433 1.732264 1.103931 2.231641 23 H 3.327562 2.122997 1.103844 2.122970 3.327674 24 H 2.122150 1.103931 2.120197 3.321843 3.779985 25 H 1.102959 2.108775 3.317593 3.778738 3.319139 26 O 2.954175 4.194207 4.839898 4.506473 3.381513 27 H 3.108773 4.107872 4.447439 3.924216 2.862417 28 H 3.419823 4.541008 4.772565 3.993218 2.652367 21 22 23 24 25 21 H 0.000000 22 H 2.759949 0.000000 23 H 4.226784 2.025167 0.000000 24 H 4.882965 3.767865 2.447147 0.000000 25 H 4.239630 4.581298 4.225954 2.427424 0.000000 26 O 3.628809 5.524748 5.907369 4.926158 2.864892 27 H 2.972865 4.986901 5.466599 4.959217 3.397132 28 H 2.386716 4.804053 5.856143 5.511694 3.774902 26 27 28 26 O 0.000000 27 H 1.267646 0.000000 28 H 2.019605 2.099857 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.545904 0.385816 -1.133520 2 6 0 0.522096 -0.647016 -0.755567 3 6 0 1.739571 -0.303992 -0.249318 4 6 0 2.617435 -1.278670 0.056691 5 6 0 3.826096 -0.973238 0.555610 6 6 0 4.170063 0.307848 0.752846 7 6 0 3.299932 1.282110 0.448894 8 6 0 2.090212 0.979795 -0.049962 9 1 0 1.422852 1.824097 -0.280665 10 1 0 3.583246 2.337101 0.610231 11 1 0 5.164069 0.558837 1.162365 12 1 0 4.540972 -1.777056 0.804438 13 1 0 2.382434 -2.347652 -0.087845 14 8 0 0.206146 -1.800982 -0.952516 15 6 0 -1.815674 0.178660 -0.334240 16 6 0 -1.774117 0.167855 1.010356 17 6 0 -2.890551 -0.008420 1.733916 18 6 0 -4.071025 -0.170958 1.117941 19 6 0 -4.127729 -0.151734 -0.222121 20 6 0 -3.007218 0.025147 -0.939395 21 1 0 -3.075670 0.044140 -2.040233 22 1 0 -4.855218 -0.981663 -0.196797 23 1 0 -4.991244 -0.314453 1.710460 24 1 0 -2.839057 -0.017124 2.836611 25 1 0 -0.814670 0.305786 1.536621 26 8 0 -0.061975 1.684585 -0.859202 27 1 0 -1.151903 2.178483 -1.277590 28 1 0 -0.718308 0.361447 -2.236640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4083439 0.2999205 0.2947414 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1031.3847869278 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 3.09D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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) = -686.661831964 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.9989 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.12465241D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1141213816 words. Actual scratch disk usage= 1125324408 words. GetIJB would need an additional 55130460 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1045979131D+00 E2= -0.2932811594D+00 alpha-beta T2 = 0.5346887376D+00 E2= -0.1558293878D+01 beta-beta T2 = 0.1045979131D+00 E2= -0.2932811594D+00 ANorm= 0.1320562215D+01 E2 = -0.2144856197D+01 EUMP2 = -0.68880668816048D+03 IDoAtm=1111111111111111111111111111 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=3.55D-03 Max=7.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.14D-03 Max=1.87D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.19D-04 Max=9.11D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.74D-05 Max=2.28D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.55D-05 Max=1.51D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-05 Max=2.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.39D-06 Max=6.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-06 Max=3.51D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=8.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=3.52D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.28D-08 Max=8.58D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.67D-08 Max=4.42D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.31D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-09 Max=7.38D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.51D-10 Max=3.06D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.16D-10 Max=9.13D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.11D-10 Max=2.76D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.74D-11 Max=9.68D-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. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.60717 -20.53684 -11.31587 -11.30432 -11.23930 Alpha occ. eigenvalues -- -11.23780 -11.23401 -11.23373 -11.23000 -11.22962 Alpha occ. eigenvalues -- -11.22645 -11.22146 -11.21865 -11.21656 -11.21595 Alpha occ. eigenvalues -- -11.21424 -1.38859 -1.36032 -1.19425 -1.18953 Alpha occ. eigenvalues -- -1.06706 -1.06143 -1.03494 -1.03000 -0.95422 Alpha occ. eigenvalues -- -0.88192 -0.85078 -0.84105 -0.81047 -0.76975 Alpha occ. eigenvalues -- -0.71857 -0.69913 -0.68584 -0.67340 -0.65185 Alpha occ. eigenvalues -- -0.63945 -0.62925 -0.60241 -0.59904 -0.59514 Alpha occ. eigenvalues -- -0.58340 -0.57699 -0.55808 -0.54650 -0.53000 Alpha occ. eigenvalues -- -0.51326 -0.50301 -0.49813 -0.46390 -0.45850 Alpha occ. eigenvalues -- -0.45490 -0.40082 -0.35214 -0.34771 -0.34273 Alpha occ. eigenvalues -- -0.33624 Alpha virt. eigenvalues -- 0.08557 0.11636 0.13706 0.15486 0.15927 Alpha virt. eigenvalues -- 0.22435 0.23685 0.24256 0.26931 0.28559 Alpha virt. eigenvalues -- 0.29287 0.30890 0.31309 0.32265 0.33353 Alpha virt. eigenvalues -- 0.34319 0.35174 0.37957 0.40198 0.42346 Alpha virt. eigenvalues -- 0.43636 0.46324 0.47450 0.49016 0.50052 Alpha virt. eigenvalues -- 0.50468 0.52206 0.52679 0.55041 0.55666 Alpha virt. eigenvalues -- 0.60157 0.65302 0.66450 0.70119 0.72134 Alpha virt. eigenvalues -- 0.72972 0.74443 0.75374 0.76033 0.76447 Alpha virt. eigenvalues -- 0.79009 0.79585 0.80442 0.81032 0.82286 Alpha virt. eigenvalues -- 0.82697 0.82854 0.84076 0.84551 0.84799 Alpha virt. eigenvalues -- 0.85630 0.86164 0.87050 0.87713 0.88429 Alpha virt. eigenvalues -- 0.89948 0.91072 0.91626 0.92459 0.93748 Alpha virt. eigenvalues -- 0.94665 0.96078 1.00966 1.01702 1.02426 Alpha virt. eigenvalues -- 1.03004 1.06043 1.07109 1.07972 1.08409 Alpha virt. eigenvalues -- 1.09319 1.09342 1.09750 1.12014 1.12625 Alpha virt. eigenvalues -- 1.13908 1.14326 1.15804 1.17544 1.20326 Alpha virt. eigenvalues -- 1.23280 1.23500 1.24524 1.25691 1.25994 Alpha virt. eigenvalues -- 1.28365 1.29489 1.30834 1.31694 1.33236 Alpha virt. eigenvalues -- 1.37062 1.38796 1.40646 1.41428 1.41791 Alpha virt. eigenvalues -- 1.44451 1.45671 1.50128 1.50720 1.51113 Alpha virt. eigenvalues -- 1.51793 1.54358 1.57581 1.58664 1.63844 Alpha virt. eigenvalues -- 1.64720 1.67720 1.69117 1.70550 1.72023 Alpha virt. eigenvalues -- 1.73960 1.75199 1.75829 1.78035 1.79160 Alpha virt. eigenvalues -- 1.79736 1.80224 1.80625 1.88513 1.91935 Alpha virt. eigenvalues -- 1.93302 1.98021 1.99827 2.00793 2.05852 Alpha virt. eigenvalues -- 2.07394 2.09557 2.11538 2.13860 2.14710 Alpha virt. eigenvalues -- 2.16383 2.18665 2.19602 2.21312 2.22596 Alpha virt. eigenvalues -- 2.25558 2.27238 2.28821 2.31868 2.32833 Alpha virt. eigenvalues -- 2.36561 2.38410 2.41394 2.42683 2.45471 Alpha virt. eigenvalues -- 2.46917 2.48812 2.50155 2.50681 2.51076 Alpha virt. eigenvalues -- 2.54637 2.55137 2.56528 2.57592 2.58570 Alpha virt. eigenvalues -- 2.61641 2.63986 2.64924 2.67414 2.68401 Alpha virt. eigenvalues -- 2.69146 2.70087 2.71203 2.77461 2.80593 Alpha virt. eigenvalues -- 2.81626 2.86641 2.91381 2.94794 2.95514 Alpha virt. eigenvalues -- 2.99980 3.01926 3.02682 3.08690 3.11349 Alpha virt. eigenvalues -- 3.13737 3.14204 3.17268 3.18231 3.18837 Alpha virt. eigenvalues -- 3.19893 3.21776 3.23775 3.26436 3.30670 Alpha virt. eigenvalues -- 3.34692 3.41389 3.48337 3.53726 3.74819 Alpha virt. eigenvalues -- 3.89837 3.98845 4.35376 4.51294 4.55445 Alpha virt. eigenvalues -- 4.55634 4.57363 4.58375 4.60385 4.63287 Alpha virt. eigenvalues -- 4.74247 4.78012 4.79925 4.86251 4.87178 Alpha virt. eigenvalues -- 5.14145 5.18074 5.28949 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037858 0.358659 -0.108609 0.009758 -0.000054 -0.000042 2 C 0.358659 4.415674 0.334194 -0.042266 0.005410 -0.000067 3 C -0.108609 0.334194 5.042143 0.530047 -0.034281 -0.038292 4 C 0.009758 -0.042266 0.530047 4.925777 0.529950 -0.038766 5 C -0.000054 0.005410 -0.034281 0.529950 4.947567 0.546987 6 C -0.000042 -0.000067 -0.038292 -0.038766 0.546987 4.854556 7 C -0.000191 0.004843 -0.029139 -0.050877 -0.038660 0.561224 8 C -0.009365 -0.020342 0.542225 -0.060109 -0.051433 -0.041332 9 H -0.001659 0.000842 -0.015203 0.002251 0.000232 0.002210 10 H -0.000004 -0.000122 0.001014 0.000533 0.002744 -0.031899 11 H 0.000000 0.000009 0.000193 0.002720 -0.031438 0.378651 12 H 0.000002 -0.000134 0.001844 -0.029296 0.382588 -0.031898 13 H 0.000343 -0.005264 -0.021723 0.374071 -0.036310 0.002832 14 O -0.096603 0.581318 -0.101038 -0.000428 0.001404 -0.000015 15 C 0.315391 -0.039071 -0.001479 -0.000290 0.000003 0.000002 16 C -0.044997 -0.009703 0.001124 -0.000034 0.000001 0.000000 17 C 0.002763 -0.000494 0.000098 0.000000 0.000000 0.000000 18 C -0.000048 0.000049 0.000001 0.000000 0.000000 0.000000 19 C 0.005672 -0.000206 0.000008 0.000000 0.000000 0.000000 20 C -0.039590 -0.000040 -0.000301 0.000005 0.000000 0.000000 21 H -0.003058 0.000046 -0.000004 0.000000 0.000000 0.000000 22 H -0.000167 0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000087 -0.000007 0.000000 0.000000 0.000000 0.000000 25 H -0.001758 0.000058 0.001351 0.000051 -0.000019 -0.000008 26 O 0.094551 -0.040130 0.020332 0.000148 -0.000057 0.000041 27 H -0.033550 0.009506 -0.001673 0.000005 0.000001 0.000000 28 H 0.421953 -0.033378 0.002510 -0.000133 -0.000001 0.000001 7 8 9 10 11 12 1 C -0.000191 -0.009365 -0.001659 -0.000004 0.000000 0.000002 2 C 0.004843 -0.020342 0.000842 -0.000122 0.000009 -0.000134 3 C -0.029139 0.542225 -0.015203 0.001014 0.000193 0.001844 4 C -0.050877 -0.060109 0.002251 0.000533 0.002720 -0.029296 5 C -0.038660 -0.051433 0.000232 0.002744 -0.031438 0.382588 6 C 0.561224 -0.041332 0.002210 -0.031899 0.378651 -0.031898 7 C 4.942974 0.521841 -0.026502 0.383052 -0.030126 0.002803 8 C 0.521841 5.059798 0.363437 -0.029122 0.002943 0.000325 9 H -0.026502 0.363437 0.341779 -0.001306 -0.000102 0.000010 10 H 0.383052 -0.029122 -0.001306 0.478376 -0.002346 -0.000139 11 H -0.030126 0.002943 -0.000102 -0.002346 0.476823 -0.002498 12 H 0.002803 0.000325 0.000010 -0.000139 -0.002498 0.476329 13 H 0.000031 0.003516 -0.000088 0.000014 -0.000119 -0.002277 14 O -0.000113 0.003938 -0.000014 0.000001 0.000000 0.000000 15 C -0.000008 -0.001142 0.000397 0.000000 0.000000 0.000000 16 C -0.000001 -0.000352 -0.000063 0.000000 0.000000 0.000000 17 C 0.000000 0.000011 0.000001 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 20 C 0.000000 -0.000023 -0.000015 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000004 0.001116 -0.000068 0.000000 0.000000 0.000000 26 O -0.001439 -0.093356 -0.021210 0.000026 0.000000 0.000000 27 H 0.000026 0.004210 0.003552 0.000000 0.000000 0.000000 28 H 0.000013 -0.000901 -0.000074 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000343 -0.096603 0.315391 -0.044997 0.002763 -0.000048 2 C -0.005264 0.581318 -0.039071 -0.009703 -0.000494 0.000049 3 C -0.021723 -0.101038 -0.001479 0.001124 0.000098 0.000001 4 C 0.374071 -0.000428 -0.000290 -0.000034 0.000000 0.000000 5 C -0.036310 0.001404 0.000003 0.000001 0.000000 0.000000 6 C 0.002832 -0.000015 0.000002 0.000000 0.000000 0.000000 7 C 0.000031 -0.000113 -0.000008 -0.000001 0.000000 0.000000 8 C 0.003516 0.003938 -0.001142 -0.000352 0.000011 0.000000 9 H -0.000088 -0.000014 0.000397 -0.000063 0.000001 0.000000 10 H 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 11 H -0.000119 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.002277 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.425382 0.008381 -0.000014 -0.000003 0.000000 0.000000 14 O 0.008381 8.174752 0.007340 -0.000996 -0.000075 0.000004 15 C -0.000014 0.007340 4.885364 0.533287 -0.033660 -0.041176 16 C -0.000003 -0.000996 0.533287 4.925340 0.561250 -0.039152 17 C 0.000000 -0.000075 -0.033660 0.561250 4.862248 0.552261 18 C 0.000000 0.000004 -0.041176 -0.039152 0.552261 5.019115 19 C 0.000000 0.000009 -0.022316 -0.065349 -0.042700 0.516867 20 C 0.000000 -0.000305 0.567500 -0.031199 -0.044411 -0.060433 21 H 0.000000 0.000007 -0.043257 0.002885 0.000139 0.003896 22 H 0.000000 0.000001 0.001370 0.001432 0.007233 -0.088793 23 H 0.000000 0.000000 0.000299 0.002771 -0.033559 0.392453 24 H 0.000000 0.000001 0.003191 -0.032397 0.380975 -0.035650 25 H 0.000002 -0.000218 -0.036809 0.376032 -0.025131 0.003089 26 O -0.000003 0.001890 -0.069899 0.005856 0.000347 0.000014 27 H 0.000000 -0.000179 -0.006849 -0.000382 -0.000257 -0.000017 28 H -0.000004 0.000977 -0.056665 0.004038 0.000057 -0.000036 19 20 21 22 23 24 1 C 0.005672 -0.039590 -0.003058 -0.000167 0.000009 -0.000087 2 C -0.000206 -0.000040 0.000046 0.000004 0.000000 -0.000007 3 C 0.000008 -0.000301 -0.000004 0.000000 0.000000 0.000000 4 C 0.000000 0.000005 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 -0.000001 -0.000023 0.000000 0.000000 0.000000 0.000000 9 H 0.000001 -0.000015 0.000000 0.000000 0.000000 0.000000 10 H 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 O 0.000009 -0.000305 0.000007 0.000001 0.000000 0.000001 15 C -0.022316 0.567500 -0.043257 0.001370 0.000299 0.003191 16 C -0.065349 -0.031199 0.002885 0.001432 0.002771 -0.032397 17 C -0.042700 -0.044411 0.000139 0.007233 -0.033559 0.380975 18 C 0.516867 -0.060433 0.003896 -0.088793 0.392453 -0.035650 19 C 4.965082 0.500973 -0.028558 0.377830 -0.036758 0.004879 20 C 0.500973 4.975095 0.383422 -0.015438 0.003441 -0.000318 21 H -0.028558 0.383422 0.487902 -0.003165 -0.000107 0.000016 22 H 0.377830 -0.015438 -0.003165 0.533104 -0.011734 -0.000560 23 H -0.036758 0.003441 -0.000107 -0.011734 0.484957 -0.001903 24 H 0.004879 -0.000318 0.000016 -0.000560 -0.001903 0.485504 25 H -0.000128 0.003150 -0.000131 0.000031 -0.000131 -0.002945 26 O -0.000166 -0.003351 0.000050 0.000000 0.000000 0.000001 27 H -0.000304 0.001491 0.000234 0.000002 0.000000 0.000001 28 H 0.000398 -0.000606 0.002709 -0.000004 0.000000 0.000002 25 26 27 28 1 C -0.001758 0.094551 -0.033550 0.421953 2 C 0.000058 -0.040130 0.009506 -0.033378 3 C 0.001351 0.020332 -0.001673 0.002510 4 C 0.000051 0.000148 0.000005 -0.000133 5 C -0.000019 -0.000057 0.000001 -0.000001 6 C -0.000008 0.000041 0.000000 0.000001 7 C 0.000004 -0.001439 0.000026 0.000013 8 C 0.001116 -0.093356 0.004210 -0.000901 9 H -0.000068 -0.021210 0.003552 -0.000074 10 H 0.000000 0.000026 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000002 -0.000003 0.000000 -0.000004 14 O -0.000218 0.001890 -0.000179 0.000977 15 C -0.036809 -0.069899 -0.006849 -0.056665 16 C 0.376032 0.005856 -0.000382 0.004038 17 C -0.025131 0.000347 -0.000257 0.000057 18 C 0.003089 0.000014 -0.000017 -0.000036 19 C -0.000128 -0.000166 -0.000304 0.000398 20 C 0.003150 -0.003351 0.001491 -0.000606 21 H -0.000131 0.000050 0.000234 0.002709 22 H 0.000031 0.000000 0.000002 -0.000004 23 H -0.000131 0.000000 0.000000 0.000000 24 H -0.002945 0.000001 0.000001 0.000002 25 H 0.461302 0.001608 0.000019 0.000069 26 O 0.001608 8.646039 0.222836 -0.039491 27 H 0.000019 0.222836 0.434814 -0.010140 28 H 0.000069 -0.039491 -0.010140 0.500980 Mulliken charges: 1 1 C 0.092822 2 C 0.480612 3 C -0.125341 4 C -0.153115 5 C -0.224634 6 C -0.164184 7 C -0.239756 8 C -0.195882 9 H 0.351591 10 H 0.199179 11 H 0.205289 12 H 0.202339 13 H 0.251232 14 O -0.580036 15 C 0.038490 16 C -0.189387 17 C -0.187098 18 C -0.222444 19 C -0.175232 20 C -0.239046 21 H 0.196974 22 H 0.198855 23 H 0.200263 24 H 0.199298 25 H 0.219465 26 O -0.724634 27 H 0.376655 28 H 0.207728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.300550 2 C 0.480612 3 C -0.125341 4 C 0.098117 5 C -0.022294 6 C 0.041105 7 C -0.040578 8 C 0.155709 14 O -0.580036 15 C 0.038490 16 C 0.030078 17 C 0.012200 18 C -0.022182 19 C 0.023622 20 C -0.042073 26 O -0.347979 Electronic spatial extent (au): = 3883.6970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2352 Y= 2.1944 Z= 0.7393 Tot= 2.3275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9702 YY= -95.8281 ZZ= -88.3631 XY= -0.4947 XZ= 1.9972 YZ= -4.6689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4169 YY= -7.4410 ZZ= 0.0241 XY= -0.4947 XZ= 1.9972 YZ= -4.6689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.4450 YYY= 14.6431 ZZZ= -9.5075 XYY= 11.1868 XXY= -16.5647 XXZ= 28.0912 XZZ= -17.9688 YZZ= 6.4222 YYZ= 0.9576 XYZ= 7.6534 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3980.5964 YYYY= -562.8579 ZZZZ= -510.1068 XXXY= 81.2527 XXXZ= -1.4342 YYYX= -17.8070 YYYZ= -21.5994 ZZZX= -16.3718 ZZZY= -9.2401 XXYY= -763.3057 XXZZ= -773.5771 YYZZ= -197.2182 XXYZ= -10.7981 YYXZ= 23.3733 ZZXY= -6.2832 N-N= 1.031384786928D+03 E-N=-3.669729483691D+03 KE= 6.873895723418D+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 -0.005430740 -0.003509019 0.009522969 2 6 -0.059865690 -0.002520554 -0.066931109 3 6 0.030929727 0.000836702 0.011888800 4 6 -0.055337951 0.000244526 0.050264916 5 6 -0.010730822 0.000113438 0.068352764 6 6 0.063884366 -0.000172546 0.039967759 7 6 0.061531392 -0.000165589 -0.024591085 8 6 0.037836435 0.000098020 -0.059314887 9 1 0.002948291 -0.000501214 0.029094648 10 1 -0.009672440 0.000048780 0.003543758 11 1 -0.007902088 0.000023972 -0.005114264 12 1 -0.000233979 -0.000007560 -0.010396565 13 1 0.006362820 0.000017371 -0.012445320 14 8 -0.045818927 -0.000274501 0.017207497 15 6 0.018054426 -0.054855523 0.014857656 16 6 0.055177937 0.014208551 0.048360587 17 6 0.033964325 0.069871620 0.015264042 18 6 0.010605260 0.065288221 -0.015710697 19 6 -0.075635631 0.036036239 -0.004659061 20 6 -0.024786579 -0.073136654 -0.021305501 21 1 -0.001128681 0.004843106 0.009272939 22 1 -0.017448297 -0.048773308 -0.042365329 23 1 0.000761747 -0.008492053 0.007926425 24 1 -0.001787544 -0.009296025 -0.000625088 25 1 -0.007158698 -0.003102617 -0.003497014 26 8 -0.041450276 -0.000529555 -0.154455291 27 1 0.052078799 0.002253517 0.084496234 28 1 -0.009747183 0.011452654 0.011390216 ------------------------------------------------------------------- Cartesian Forces: Max 0.154455291 RMS 0.036614294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150015216 RMS 0.032297232 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00329 0.00573 0.01309 0.01521 0.01898 Eigenvalues --- 0.02586 0.02736 0.02804 0.02817 0.02819 Eigenvalues --- 0.02824 0.02832 0.02836 0.02840 0.02850 Eigenvalues --- 0.02854 0.02857 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02868 0.04236 0.05540 0.06376 Eigenvalues --- 0.08530 0.11950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18232 0.19762 0.20320 Eigenvalues --- 0.22000 0.22000 0.22000 0.22073 0.23475 Eigenvalues --- 0.23482 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.29144 0.30891 0.31893 0.33220 0.33230 Eigenvalues --- 0.33242 0.33247 0.33251 0.33251 0.33261 Eigenvalues --- 0.33339 0.33357 0.33610 0.43550 0.49894 Eigenvalues --- 0.50084 0.50128 0.50298 0.52461 0.55949 Eigenvalues --- 0.56180 0.56442 0.56491 0.56561 0.56742 Eigenvalues --- 0.56863 0.56887 0.98766 RFO step: Lambda=-2.47390802D-01 EMin= 3.28877226D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.17309390 RMS(Int)= 0.00558877 Iteration 2 RMS(Cart)= 0.01897743 RMS(Int)= 0.00013171 Iteration 3 RMS(Cart)= 0.00017695 RMS(Int)= 0.00011028 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89703 0.04153 0.00000 0.03644 0.03644 2.93347 R2 2.86222 -0.00434 0.00000 -0.00369 -0.00369 2.85853 R3 2.66996 0.03332 0.00000 0.02307 0.02307 2.69304 R4 2.11040 -0.00984 0.00000 -0.00822 -0.00822 2.10218 R5 2.57461 0.15002 0.00000 0.09188 0.09188 2.66649 R6 2.29137 0.04881 0.00000 0.01869 0.01869 2.31006 R7 2.54537 0.07403 0.00000 0.04378 0.04382 2.58920 R8 2.54293 0.08370 0.00000 0.04954 0.04958 2.59251 R9 2.53750 0.05544 0.00000 0.03200 0.03200 2.56949 R10 2.08628 -0.01148 0.00000 -0.00936 -0.00936 2.07691 R11 2.53420 0.05781 0.00000 0.03297 0.03292 2.56713 R12 2.08649 -0.01035 0.00000 -0.00844 -0.00844 2.07805 R13 2.53442 0.05653 0.00000 0.03247 0.03243 2.56685 R14 2.08620 -0.00941 0.00000 -0.00767 -0.00767 2.07853 R15 2.53792 0.06503 0.00000 0.03807 0.03807 2.57599 R16 2.08667 -0.01026 0.00000 -0.00837 -0.00837 2.07831 R17 2.07993 -0.02843 0.00000 -0.02304 -0.02304 2.05689 R18 2.54221 0.06307 0.00000 0.03655 0.03653 2.57874 R19 2.54205 0.05903 0.00000 0.03427 0.03428 2.57633 R20 2.53606 0.05400 0.00000 0.03124 0.03122 2.56728 R21 2.08429 -0.00803 0.00000 -0.00654 -0.00654 2.07776 R22 2.53488 0.06784 0.00000 0.03957 0.03957 2.57445 R23 2.08613 -0.00917 0.00000 -0.00748 -0.00748 2.07865 R24 2.53488 0.09595 0.00000 0.05595 0.05596 2.59084 R25 2.08596 -0.01012 0.00000 -0.00825 -0.00825 2.07771 R26 2.53626 0.06819 0.00000 0.03967 0.03969 2.57595 R27 2.08613 -0.00033 0.00000 -0.00027 -0.00027 2.08586 R28 2.08461 -0.00681 0.00000 -0.00555 -0.00555 2.07906 R29 2.39550 -0.09703 0.00000 -0.10182 -0.10182 2.29369 A1 1.94098 -0.02773 0.00000 -0.02850 -0.02866 1.91232 A2 1.91009 0.06358 0.00000 0.07443 0.07453 1.98462 A3 1.91386 -0.01269 0.00000 -0.01776 -0.01837 1.89548 A4 1.88642 -0.01856 0.00000 -0.01702 -0.01667 1.86975 A5 1.97018 0.00593 0.00000 -0.00157 -0.00216 1.96802 A6 1.83870 -0.00637 0.00000 -0.00447 -0.00457 1.83413 A7 2.14662 0.12366 0.00000 0.11756 0.11756 2.26418 A8 2.00380 -0.06596 0.00000 -0.06270 -0.06270 1.94110 A9 2.13272 -0.05770 0.00000 -0.05485 -0.05485 2.07787 A10 2.07674 -0.06302 0.00000 -0.06039 -0.06043 2.01631 A11 2.12715 0.08898 0.00000 0.08411 0.08407 2.21122 A12 2.07929 -0.02597 0.00000 -0.02372 -0.02364 2.05565 A13 2.10187 0.01707 0.00000 0.01705 0.01709 2.11896 A14 2.13198 -0.01685 0.00000 -0.01818 -0.01819 2.11378 A15 2.04934 -0.00022 0.00000 0.00113 0.00111 2.05045 A16 2.09764 0.00139 0.00000 -0.00008 -0.00013 2.09752 A17 2.09547 -0.00177 0.00000 -0.00120 -0.00118 2.09429 A18 2.09007 0.00037 0.00000 0.00128 0.00130 2.09138 A19 2.08773 -0.00467 0.00000 -0.00625 -0.00634 2.08139 A20 2.09750 0.00207 0.00000 0.00282 0.00286 2.10037 A21 2.09796 0.00260 0.00000 0.00343 0.00347 2.10143 A22 2.10025 0.00702 0.00000 0.00681 0.00677 2.10702 A23 2.08802 -0.00252 0.00000 -0.00226 -0.00224 2.08578 A24 2.09491 -0.00450 0.00000 -0.00455 -0.00453 2.09038 A25 2.09959 0.00516 0.00000 0.00620 0.00624 2.10583 A26 2.14454 0.00454 0.00000 0.00516 0.00514 2.14967 A27 2.03906 -0.00969 0.00000 -0.01136 -0.01138 2.02768 A28 2.09745 -0.00724 0.00000 -0.00609 -0.00608 2.09137 A29 2.11858 -0.00462 0.00000 -0.00361 -0.00360 2.11498 A30 2.06699 0.01181 0.00000 0.00965 0.00961 2.07660 A31 2.11091 -0.00313 0.00000 -0.00453 -0.00459 2.10632 A32 2.09759 -0.00070 0.00000 -0.00036 -0.00033 2.09726 A33 2.07468 0.00383 0.00000 0.00489 0.00492 2.07960 A34 2.09489 -0.00356 0.00000 -0.00386 -0.00391 2.09099 A35 2.09530 -0.00057 0.00000 -0.00080 -0.00078 2.09452 A36 2.09299 0.00414 0.00000 0.00467 0.00469 2.09768 A37 2.08772 0.01354 0.00000 0.01421 0.01421 2.10193 A38 2.09775 -0.00656 0.00000 -0.00687 -0.00687 2.09088 A39 2.09771 -0.00697 0.00000 -0.00733 -0.00733 2.09038 A40 2.09496 -0.02506 0.00000 -0.02103 -0.02089 2.07407 A41 1.56496 0.05199 0.00000 0.06435 0.06451 1.62948 A42 2.29364 -0.01779 0.00000 -0.02174 -0.02194 2.27170 A43 2.11079 0.00640 0.00000 0.00557 0.00557 2.11636 A44 2.09662 -0.00582 0.00000 -0.00583 -0.00583 2.09079 A45 2.07577 -0.00058 0.00000 0.00025 0.00024 2.07601 A46 1.57037 0.05023 0.00000 0.05829 0.05829 1.62867 D1 -2.09370 -0.00693 0.00000 -0.01399 -0.01362 -2.10733 D2 1.05863 -0.00773 0.00000 -0.01548 -0.01511 1.04352 D3 -0.01075 -0.00630 0.00000 -0.00496 -0.00508 -0.01582 D4 3.14159 -0.00711 0.00000 -0.00644 -0.00656 3.13503 D5 1.99808 0.01458 0.00000 0.02145 0.02120 2.01928 D6 -1.13277 0.01378 0.00000 0.01997 0.01972 -1.11305 D7 0.97060 0.02922 0.00000 0.03915 0.03909 1.00969 D8 -2.19121 0.02704 0.00000 0.03562 0.03559 -2.15562 D9 -1.12643 -0.02045 0.00000 -0.02439 -0.02438 -1.15081 D10 1.99495 -0.02264 0.00000 -0.02792 -0.02788 1.96707 D11 3.13027 -0.00433 0.00000 -0.00730 -0.00730 3.12298 D12 -0.03154 -0.00652 0.00000 -0.01083 -0.01079 -0.04233 D13 -3.14159 0.00816 0.00000 0.00725 0.00744 -3.13416 D14 -1.02529 0.00100 0.00000 0.00655 0.00660 -1.01870 D15 1.08514 -0.00510 0.00000 -0.00649 -0.00673 1.07841 D16 3.14035 -0.00093 0.00000 -0.00164 -0.00164 3.13871 D17 -0.00423 -0.00098 0.00000 -0.00171 -0.00171 -0.00594 D18 -0.01277 0.00000 0.00000 0.00001 0.00001 -0.01276 D19 3.12584 -0.00005 0.00000 -0.00005 -0.00006 3.12578 D20 3.14002 0.00017 0.00000 0.00019 0.00020 3.14021 D21 -0.00160 0.00009 0.00000 0.00008 0.00008 -0.00152 D22 0.00133 0.00002 0.00000 0.00006 0.00006 0.00139 D23 -3.14029 -0.00005 0.00000 -0.00005 -0.00006 -3.14035 D24 -3.13965 0.00008 0.00000 0.00005 0.00006 -3.13960 D25 0.00014 -0.00021 0.00000 -0.00043 -0.00043 -0.00028 D26 -0.00105 -0.00004 0.00000 -0.00007 -0.00007 -0.00112 D27 3.13875 -0.00033 0.00000 -0.00055 -0.00055 3.13820 D28 -0.00080 0.00000 0.00000 -0.00002 -0.00001 -0.00081 D29 3.14149 -0.00003 0.00000 -0.00005 -0.00004 3.14144 D30 3.14082 0.00007 0.00000 0.00009 0.00010 3.14091 D31 -0.00008 0.00005 0.00000 0.00007 0.00007 -0.00002 D32 -0.00002 -0.00003 0.00000 -0.00004 -0.00004 -0.00006 D33 -3.14083 0.00000 0.00000 0.00001 0.00001 -3.14082 D34 3.14088 -0.00001 0.00000 -0.00001 -0.00001 3.14087 D35 0.00007 0.00003 0.00000 0.00004 0.00004 0.00011 D36 0.00029 0.00001 0.00000 0.00003 0.00003 0.00032 D37 -3.14052 0.00009 0.00000 0.00015 0.00015 -3.14037 D38 3.14111 -0.00002 0.00000 -0.00003 -0.00003 3.14108 D39 0.00029 0.00006 0.00000 0.00009 0.00009 0.00039 D40 0.00025 0.00004 0.00000 0.00004 0.00004 0.00029 D41 -3.13966 0.00030 0.00000 0.00048 0.00048 -3.13918 D42 3.14106 -0.00005 0.00000 -0.00008 -0.00008 3.14098 D43 0.00116 0.00021 0.00000 0.00035 0.00035 0.00151 D44 3.13633 -0.00409 0.00000 -0.00688 -0.00690 3.12943 D45 -0.00425 -0.00258 0.00000 -0.00429 -0.00430 -0.00855 D46 0.01436 -0.00179 0.00000 -0.00330 -0.00334 0.01103 D47 -3.12621 -0.00028 0.00000 -0.00072 -0.00074 -3.12695 D48 -3.13619 0.00095 0.00000 0.00181 0.00179 -3.13441 D49 0.00451 -0.00338 0.00000 -0.00489 -0.00485 -0.00034 D50 -0.01447 -0.00141 0.00000 -0.00184 -0.00185 -0.01633 D51 3.12622 -0.00574 0.00000 -0.00854 -0.00849 3.11773 D52 -0.00542 0.00334 0.00000 0.00530 0.00527 -0.00015 D53 3.13906 0.00035 0.00000 0.00093 0.00096 3.14002 D54 3.13517 0.00185 0.00000 0.00274 0.00269 3.13787 D55 -0.00354 -0.00114 0.00000 -0.00163 -0.00162 -0.00515 D56 -0.00373 -0.00162 0.00000 -0.00209 -0.00204 -0.00577 D57 -3.13980 -0.00354 0.00000 -0.00460 -0.00452 3.13887 D58 3.13498 0.00136 0.00000 0.00227 0.00227 3.13725 D59 -0.00108 -0.00056 0.00000 -0.00025 -0.00021 -0.00129 D60 0.00362 -0.00150 0.00000 -0.00294 -0.00297 0.00065 D61 2.43889 0.00397 0.00000 0.01087 0.01110 2.44999 D62 3.13969 0.00042 0.00000 -0.00042 -0.00049 3.13920 D63 -0.70824 0.00588 0.00000 0.01339 0.01358 -0.69466 D64 0.00564 0.00298 0.00000 0.00490 0.00489 0.01054 D65 -3.13507 0.00726 0.00000 0.01152 0.01148 -3.12359 D66 -2.08988 -0.03466 0.00000 -0.05554 -0.05536 -2.14524 D67 1.05260 -0.03038 0.00000 -0.04891 -0.04878 1.00382 Item Value Threshold Converged? Maximum Force 0.150015 0.000450 NO RMS Force 0.032297 0.000300 NO Maximum Displacement 0.686271 0.001800 NO RMS Displacement 0.187332 0.001200 NO Predicted change in Energy=-1.019197D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009079 -0.012227 -0.152815 2 6 0 0.134692 0.007109 1.394298 3 6 0 1.289134 -0.003474 2.205595 4 6 0 1.061701 0.023390 3.556465 5 6 0 2.088197 0.015170 4.448131 6 6 0 3.373421 -0.021227 4.009607 7 6 0 3.618502 -0.049261 2.673876 8 6 0 2.591873 -0.040822 1.777128 9 1 0 2.872421 -0.067251 0.725775 10 1 0 4.657400 -0.079939 2.314304 11 1 0 4.205809 -0.028696 4.728546 12 1 0 1.878981 0.037385 5.527473 13 1 0 0.039748 0.052588 3.959805 14 8 0 -0.965287 0.024979 1.927270 15 6 0 -0.734640 1.220799 -0.616176 16 6 0 -0.256082 2.459787 -0.303033 17 6 0 -0.902324 3.578876 -0.722150 18 6 0 -2.040056 3.466439 -1.463025 19 6 0 -2.533737 2.231052 -1.794354 20 6 0 -1.866903 1.120874 -1.368956 21 1 0 -2.251886 0.128802 -1.648247 22 1 0 -3.582681 2.535834 -1.635691 23 1 0 -2.564394 4.372187 -1.799988 24 1 0 -0.507533 4.572073 -0.462069 25 1 0 0.663158 2.563004 0.291312 26 8 0 1.263223 -0.024953 -0.829465 27 1 0 0.749615 -0.028301 -1.929203 28 1 0 -0.493282 -0.957229 -0.456291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552325 0.000000 3 C 2.683415 1.411046 0.000000 4 C 3.855909 2.352567 1.370145 0.000000 5 C 5.048979 3.625209 2.380718 1.359717 0.000000 6 C 5.352068 4.162932 2.756633 2.356136 1.358465 7 C 4.584701 3.711796 2.376413 2.705822 2.343921 8 C 3.224332 2.487286 1.371899 2.347677 2.718655 9 H 2.995609 2.819151 2.168117 3.361507 3.804962 10 H 5.262903 4.616154 3.370887 3.805613 3.341118 11 H 6.437429 5.262365 3.856541 3.355876 2.136549 12 H 5.980357 4.486267 3.374087 2.133780 1.099656 13 H 4.113245 2.567665 2.154382 1.099056 2.106182 14 O 2.297287 1.222429 2.271715 2.600569 3.959622 15 C 1.512671 2.504154 3.681969 4.698038 5.921922 16 C 2.490728 3.008200 3.840386 4.750611 5.834840 17 C 3.748442 4.279284 5.119317 5.899611 6.955216 18 C 4.244611 4.986060 6.048353 6.831600 7.993467 19 C 3.767342 4.715288 5.967164 6.814118 8.077192 20 C 2.506437 3.589210 4.899198 5.834463 7.120667 21 H 2.714437 3.868804 5.235305 6.170899 7.484321 22 H 4.646749 5.421637 6.703592 7.405480 8.690540 23 H 5.344065 6.045034 7.073951 7.794369 8.925760 24 H 4.623671 4.969653 5.592859 6.269101 7.184236 25 H 2.693860 2.833453 3.262382 4.155682 5.079502 26 O 1.425094 2.493939 3.035246 4.390823 5.341836 27 H 1.924631 3.380095 4.169922 5.494781 6.516447 28 H 1.112427 2.179216 3.342498 4.413819 5.626985 6 7 8 9 10 6 C 0.000000 7 C 1.358318 0.000000 8 C 2.365410 1.363157 0.000000 9 H 3.322149 2.086159 1.088462 0.000000 10 H 2.127464 1.099792 2.134594 2.389506 0.000000 11 H 1.099909 2.137059 3.363897 4.219193 2.456649 12 H 2.130892 3.343121 3.818301 4.904506 4.249451 13 H 3.334861 3.804138 3.359486 4.300854 4.903870 14 O 4.812759 4.644788 3.560935 4.022449 5.636968 15 C 6.310044 5.602441 4.287806 4.058423 6.273255 16 C 6.158538 5.492696 4.323305 4.151132 6.119066 17 C 7.323405 6.718202 5.617652 5.444211 7.315566 18 C 8.450991 7.841772 6.652386 6.435079 8.467640 19 C 8.582147 7.938196 6.647464 6.392167 8.598500 20 C 7.595678 6.913999 5.579253 5.316082 7.587812 21 H 7.979843 7.292044 5.934978 5.650923 7.967660 22 H 9.316399 8.781351 7.510766 7.349892 9.504928 23 H 9.397400 8.820027 7.671864 7.459695 9.428846 24 H 7.493737 6.943706 5.991588 5.861604 7.485052 25 H 5.277262 4.608102 3.564758 3.462347 5.199194 26 O 5.279163 4.221532 2.925729 2.238320 4.626743 27 H 6.492601 5.423955 4.138956 3.399519 5.768951 28 H 5.980948 5.246820 3.917415 3.676588 5.913997 11 12 13 14 15 11 H 0.000000 12 H 2.461053 0.000000 13 H 4.237173 2.416732 0.000000 14 O 5.881349 4.588189 2.267610 0.000000 15 C 7.384804 6.780554 4.785812 2.819982 0.000000 16 C 7.170621 6.664933 4.904479 3.377204 1.364612 17 C 8.295642 7.702960 5.936574 4.433235 2.366406 18 C 9.463739 8.716899 6.736991 4.949027 2.732062 19 C 9.647599 8.825724 6.669249 4.601878 2.376019 20 C 8.682101 7.922520 5.759535 3.588732 1.363335 21 H 9.076900 8.280300 6.058683 3.801373 2.135337 22 H 10.379831 9.347883 7.113232 5.084273 3.298494 23 H 10.383891 9.603425 7.656090 5.945402 3.831534 24 H 8.386010 7.882478 6.346514 5.156990 3.362494 25 H 6.241501 5.939222 4.488727 3.430709 2.139834 26 O 6.288904 6.386995 4.943683 3.545184 2.364074 27 H 7.501393 7.542002 5.932189 4.220913 2.342499 28 H 7.058765 6.513242 4.561333 2.620856 2.197186 16 17 18 19 20 16 C 0.000000 17 C 1.358546 0.000000 18 C 2.354038 1.362342 0.000000 19 C 2.732045 2.372290 1.371014 0.000000 20 C 2.350239 2.718556 2.353828 1.363131 0.000000 21 H 3.350571 3.818637 3.349478 2.126087 1.100192 22 H 3.584413 3.017749 1.809842 1.103788 2.239900 23 H 3.350590 2.133906 1.099479 2.141361 3.353106 24 H 2.133137 1.099974 2.138450 3.370588 3.818522 25 H 1.099501 2.123637 3.346829 3.831493 3.352229 26 O 2.959620 4.205792 4.847976 4.520782 3.376634 27 H 3.137903 4.146999 4.495864 3.987889 2.912155 28 H 3.428666 4.562263 4.793210 4.014848 2.652980 21 22 23 24 25 21 H 0.000000 22 H 2.750451 0.000000 23 H 4.257582 2.106203 0.000000 24 H 4.918582 3.870425 2.461841 0.000000 25 H 4.264354 4.662749 4.250150 2.444271 0.000000 26 O 3.612483 5.539893 5.909941 4.939960 2.883356 27 H 3.018712 5.042789 5.510322 4.989624 3.413652 28 H 2.385982 4.810079 5.873475 5.529324 3.779988 26 27 28 26 O 0.000000 27 H 1.213766 0.000000 28 H 2.023291 2.139432 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.641145 0.884761 -0.904443 2 6 0 0.500978 -0.166237 -0.878536 3 6 0 1.787030 -0.086548 -0.303410 4 6 0 2.570196 -1.200983 -0.451674 5 6 0 3.831134 -1.253347 0.054414 6 6 0 4.343230 -0.187768 0.723538 7 6 0 3.581983 0.926307 0.879640 8 6 0 2.317366 0.982173 0.373854 9 1 0 1.774489 1.910905 0.539654 10 1 0 3.992860 1.791822 1.419646 11 1 0 5.363170 -0.226949 1.133400 12 1 0 4.439442 -2.159802 -0.078041 13 1 0 2.200725 -2.087777 -0.985538 14 8 0 0.176610 -1.186683 -1.468288 15 6 0 -1.872871 0.310913 -0.239822 16 6 0 -1.806268 -0.125833 1.051295 17 6 0 -2.905238 -0.631235 1.669746 18 6 0 -4.087551 -0.703999 0.996831 19 6 0 -4.177487 -0.264202 -0.298611 20 6 0 -3.064542 0.244965 -0.898802 21 1 0 -3.138754 0.614230 -1.932513 22 1 0 -4.832986 -1.097878 -0.604641 23 1 0 -4.976264 -1.115417 1.496610 24 1 0 -2.838605 -0.981481 2.710338 25 1 0 -0.858433 -0.068820 1.605607 26 8 0 -0.321827 2.094960 -0.223013 27 1 0 -1.402364 2.595245 -0.458351 28 1 0 -0.822430 1.185898 -1.959880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548020 0.2860530 0.2808206 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.9974189515 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 3.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980464 -0.196605 -0.006009 0.001139 Ang= -22.69 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) = -686.734239429 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0006 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.12400728D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1123244504 words. Actual scratch disk usage= 1107314648 words. GetIJB would need an additional 55103460 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050649340D+00 E2= -0.2914044517D+00 alpha-beta T2 = 0.5398135281D+00 E2= -0.1558344324D+01 beta-beta T2 = 0.1050649340D+00 E2= -0.2914044517D+00 ANorm= 0.1322854261D+01 E2 = -0.2141153227D+01 EUMP2 = -0.68887539265686D+03 IDoAtm=1111111111111111111111111111 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=3.56D-03 Max=6.56D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.16D-03 Max=2.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.57D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.28D-04 Max=8.86D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.91D-05 Max=2.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=1.41D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=2.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.25D-06 Max=5.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-06 Max=2.48D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.97D-07 Max=8.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.66D-07 Max=3.97D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.42D-08 Max=1.13D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=4.54D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.29D-09 Max=2.39D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-09 Max=8.66D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-09 Max=3.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.41D-10 Max=8.22D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.14D-10 Max=2.16D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.67D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.13D-11 Max=4.49D-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 0.009474592 -0.001160627 0.005377437 2 6 -0.039517044 -0.002663949 -0.047692826 3 6 0.024252775 0.000295885 0.004683978 4 6 -0.038017422 0.001482848 0.030997164 5 6 -0.011437776 0.000934077 0.041960052 6 6 0.038074515 -0.000385577 0.030599044 7 6 0.040781899 -0.001167517 -0.014513441 8 6 0.015501612 -0.000833698 -0.042283763 9 1 -0.008700927 0.000131628 -0.000337952 10 1 -0.008032786 0.000209753 0.001265046 11 1 -0.005568718 0.000061104 -0.005120406 12 1 0.000402552 -0.000134018 -0.007933200 13 1 0.006664672 -0.000253380 -0.009284350 14 8 -0.030050129 -0.000021596 0.009280634 15 6 0.008390301 -0.035327185 0.007024283 16 6 0.039903822 0.008376609 0.027074472 17 6 0.023337763 0.044696152 0.001793917 18 6 0.010659871 0.036422950 -0.011814062 19 6 -0.046774160 0.044398090 0.021330905 20 6 -0.021017275 -0.049310074 -0.012867238 21 1 -0.000644155 0.003862439 0.008741055 22 1 -0.015046723 -0.042269469 -0.037706391 23 1 0.000038480 -0.006639289 0.006692538 24 1 -0.001930615 -0.007134692 -0.000542242 25 1 -0.006125242 -0.002689164 -0.001683260 26 8 -0.034434581 -0.002002015 -0.100652330 27 1 0.058096844 0.001582183 0.083378144 28 1 -0.008282145 0.009538531 0.012232792 ------------------------------------------------------------------- Cartesian Forces: Max 0.100652330 RMS 0.026223773 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 0.100133301 RMS 0.017746017 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.87D-02 DEPred=-1.02D-01 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5773D-01 Trust test= 6.74D-01 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.28101678 RMS(Int)= 0.01797686 Iteration 2 RMS(Cart)= 0.09469935 RMS(Int)= 0.00199705 Iteration 3 RMS(Cart)= 0.00410467 RMS(Int)= 0.00067899 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.00067899 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93347 -0.00965 0.07288 0.00000 0.07288 3.00635 R2 2.85853 -0.00251 -0.00737 0.00000 -0.00737 2.85116 R3 2.69304 0.02903 0.04615 0.00000 0.04615 2.73918 R4 2.10218 -0.00770 -0.01644 0.00000 -0.01644 2.08575 R5 2.66649 0.06138 0.18377 0.00000 0.18377 2.85026 R6 2.31006 0.03109 0.03737 0.00000 0.03737 2.34743 R7 2.58920 0.04122 0.08765 0.00000 0.08787 2.67707 R8 2.59251 0.03481 0.09917 0.00000 0.09941 2.69192 R9 2.56949 0.03541 0.06400 0.00000 0.06399 2.63348 R10 2.07691 -0.00961 -0.01873 0.00000 -0.01873 2.05819 R11 2.56713 0.04317 0.06585 0.00000 0.06560 2.63273 R12 2.07805 -0.00787 -0.01688 0.00000 -0.01688 2.06117 R13 2.56685 0.04055 0.06486 0.00000 0.06463 2.63148 R14 2.07853 -0.00756 -0.01535 0.00000 -0.01535 2.06318 R15 2.57599 0.03587 0.07614 0.00000 0.07615 2.65215 R16 2.07831 -0.00801 -0.01674 0.00000 -0.01674 2.06157 R17 2.05689 -0.00192 -0.04608 0.00000 -0.04608 2.01082 R18 2.57874 0.03882 0.07306 0.00000 0.07293 2.65167 R19 2.57633 0.03537 0.06855 0.00000 0.06857 2.64490 R20 2.56728 0.03439 0.06243 0.00000 0.06229 2.62957 R21 2.07776 -0.00628 -0.01307 0.00000 -0.01307 2.06468 R22 2.57445 0.04033 0.07914 0.00000 0.07913 2.65358 R23 2.07865 -0.00726 -0.01496 0.00000 -0.01496 2.06369 R24 2.59084 0.05585 0.11193 0.00000 0.11206 2.70290 R25 2.07771 -0.00754 -0.01650 0.00000 -0.01650 2.06121 R26 2.57595 0.04305 0.07937 0.00000 0.07951 2.65545 R27 2.08586 -0.00279 -0.00054 0.00000 -0.00054 2.08532 R28 2.07906 -0.00548 -0.01110 0.00000 -0.01110 2.06797 R29 2.29369 -0.10013 -0.20364 0.00000 -0.20364 2.09005 A1 1.91232 -0.00160 -0.05733 0.00000 -0.05804 1.85428 A2 1.98462 -0.00814 0.14907 0.00000 0.14943 2.13405 A3 1.89548 -0.00334 -0.03674 0.00000 -0.04045 1.85504 A4 1.86975 0.01056 -0.03335 0.00000 -0.03134 1.83841 A5 1.96802 -0.00508 -0.00433 0.00000 -0.00796 1.96006 A6 1.83413 0.00770 -0.00915 0.00000 -0.00999 1.82414 A7 2.26418 -0.03047 0.23512 0.00000 0.23512 2.49930 A8 1.94110 0.00974 -0.12540 0.00000 -0.12540 1.81570 A9 2.07787 0.02073 -0.10969 0.00000 -0.10970 1.96818 A10 2.01631 0.01515 -0.12086 0.00000 -0.12111 1.89520 A11 2.21122 -0.01895 0.16814 0.00000 0.16789 2.37911 A12 2.05565 0.00380 -0.04728 0.00000 -0.04678 2.00887 A13 2.11896 -0.00276 0.03417 0.00000 0.03439 2.15335 A14 2.11378 -0.00505 -0.03639 0.00000 -0.03650 2.07728 A15 2.05045 0.00781 0.00222 0.00000 0.00211 2.05256 A16 2.09752 -0.00005 -0.00025 0.00000 -0.00051 2.09701 A17 2.09429 -0.00113 -0.00236 0.00000 -0.00223 2.09206 A18 2.09138 0.00118 0.00261 0.00000 0.00274 2.09412 A19 2.08139 -0.00013 -0.01267 0.00000 -0.01316 2.06823 A20 2.10037 0.00031 0.00573 0.00000 0.00597 2.10634 A21 2.10143 -0.00018 0.00694 0.00000 0.00719 2.10862 A22 2.10702 -0.00058 0.01354 0.00000 0.01332 2.12034 A23 2.08578 0.00178 -0.00448 0.00000 -0.00436 2.08142 A24 2.09038 -0.00120 -0.00907 0.00000 -0.00895 2.08143 A25 2.10583 -0.00029 0.01248 0.00000 0.01274 2.11857 A26 2.14967 -0.00859 0.01027 0.00000 0.01014 2.15982 A27 2.02768 0.00888 -0.02276 0.00000 -0.02289 2.00479 A28 2.09137 -0.00462 -0.01216 0.00000 -0.01206 2.07931 A29 2.11498 -0.00257 -0.00719 0.00000 -0.00710 2.10788 A30 2.07660 0.00715 0.01921 0.00000 0.01900 2.09559 A31 2.10632 -0.00292 -0.00918 0.00000 -0.00955 2.09678 A32 2.09726 -0.00073 -0.00067 0.00000 -0.00049 2.09676 A33 2.07960 0.00364 0.00984 0.00000 0.01001 2.08961 A34 2.09099 -0.00219 -0.00781 0.00000 -0.00806 2.08293 A35 2.09452 -0.00030 -0.00156 0.00000 -0.00145 2.09306 A36 2.09768 0.00248 0.00938 0.00000 0.00948 2.10715 A37 2.10193 0.00929 0.02841 0.00000 0.02845 2.13038 A38 2.09088 -0.00391 -0.01374 0.00000 -0.01376 2.07712 A39 2.09038 -0.00538 -0.01466 0.00000 -0.01468 2.07569 A40 2.07407 -0.01544 -0.04179 0.00000 -0.04111 2.03296 A41 1.62948 0.04197 0.12903 0.00000 0.12994 1.75941 A42 2.27170 -0.01604 -0.04388 0.00000 -0.04524 2.22647 A43 2.11636 0.00410 0.01114 0.00000 0.01116 2.12752 A44 2.09079 -0.00437 -0.01166 0.00000 -0.01172 2.07907 A45 2.07601 0.00025 0.00048 0.00000 0.00041 2.07642 A46 1.62867 0.03978 0.11659 0.00000 0.11659 1.74525 D1 -2.10733 -0.00489 -0.02725 0.00000 -0.02495 -2.13228 D2 1.04352 -0.00509 -0.03022 0.00000 -0.02794 1.01558 D3 -0.01582 0.00207 -0.01015 0.00000 -0.01080 -0.02663 D4 3.13503 0.00187 -0.01313 0.00000 -0.01379 3.12123 D5 2.01928 0.00459 0.04241 0.00000 0.04079 2.06007 D6 -1.11305 0.00439 0.03944 0.00000 0.03779 -1.07526 D7 1.00969 0.00298 0.07818 0.00000 0.07774 1.08743 D8 -2.15562 0.00088 0.07119 0.00000 0.07099 -2.08463 D9 -1.15081 0.00721 -0.04877 0.00000 -0.04879 -1.19960 D10 1.96707 0.00511 -0.05576 0.00000 -0.05554 1.91153 D11 3.12298 -0.00579 -0.01459 0.00000 -0.01449 3.10849 D12 -0.04233 -0.00789 -0.02158 0.00000 -0.02124 -0.06357 D13 -3.13416 -0.00017 0.01487 0.00000 0.01591 -3.11824 D14 -1.01870 0.00012 0.01319 0.00000 0.01362 -1.00508 D15 1.07841 0.00338 -0.01346 0.00000 -0.01492 1.06350 D16 3.13871 -0.00016 -0.00328 0.00000 -0.00325 3.13546 D17 -0.00594 -0.00005 -0.00342 0.00000 -0.00342 -0.00935 D18 -0.01276 -0.00003 0.00002 0.00000 0.00003 -0.01273 D19 3.12578 0.00009 -0.00011 0.00000 -0.00014 3.12564 D20 3.14021 0.00001 0.00039 0.00000 0.00042 3.14063 D21 -0.00152 0.00000 0.00016 0.00000 0.00019 -0.00133 D22 0.00139 -0.00005 0.00012 0.00000 0.00011 0.00149 D23 -3.14035 -0.00005 -0.00011 0.00000 -0.00012 -3.14047 D24 -3.13960 -0.00007 0.00011 0.00000 0.00013 -3.13947 D25 -0.00028 -0.00010 -0.00085 0.00000 -0.00085 -0.00113 D26 -0.00112 0.00006 -0.00014 0.00000 -0.00013 -0.00125 D27 3.13820 0.00003 -0.00110 0.00000 -0.00111 3.13709 D28 -0.00081 0.00002 -0.00003 0.00000 -0.00002 -0.00084 D29 3.14144 0.00001 -0.00009 0.00000 -0.00009 3.14135 D30 3.14091 0.00002 0.00019 0.00000 0.00021 3.14112 D31 -0.00002 0.00001 0.00013 0.00000 0.00014 0.00012 D32 -0.00006 0.00002 -0.00009 0.00000 -0.00008 -0.00015 D33 -3.14082 -0.00001 0.00002 0.00000 0.00002 -3.14080 D34 3.14087 0.00003 -0.00003 0.00000 -0.00002 3.14085 D35 0.00011 0.00000 0.00008 0.00000 0.00009 0.00020 D36 0.00032 -0.00001 0.00005 0.00000 0.00004 0.00036 D37 -3.14037 -0.00001 0.00030 0.00000 0.00030 -3.14007 D38 3.14108 0.00001 -0.00006 0.00000 -0.00006 3.14101 D39 0.00039 0.00001 0.00019 0.00000 0.00019 0.00058 D40 0.00029 -0.00003 0.00008 0.00000 0.00009 0.00037 D41 -3.13918 0.00002 0.00095 0.00000 0.00095 -3.13823 D42 3.14098 -0.00003 -0.00017 0.00000 -0.00016 3.14081 D43 0.00151 0.00002 0.00070 0.00000 0.00070 0.00221 D44 3.12943 -0.00380 -0.01380 0.00000 -0.01394 3.11549 D45 -0.00855 -0.00247 -0.00861 0.00000 -0.00866 -0.01721 D46 0.01103 -0.00162 -0.00667 0.00000 -0.00688 0.00414 D47 -3.12695 -0.00028 -0.00148 0.00000 -0.00161 -3.12857 D48 -3.13441 0.00111 0.00357 0.00000 0.00346 -3.13095 D49 -0.00034 -0.00285 -0.00970 0.00000 -0.00941 -0.00976 D50 -0.01633 -0.00113 -0.00371 0.00000 -0.00377 -0.02010 D51 3.11773 -0.00509 -0.01698 0.00000 -0.01664 3.10109 D52 -0.00015 0.00300 0.01054 0.00000 0.01037 0.01022 D53 3.14002 0.00036 0.00192 0.00000 0.00213 -3.14103 D54 3.13787 0.00167 0.00539 0.00000 0.00510 -3.14022 D55 -0.00515 -0.00097 -0.00323 0.00000 -0.00314 -0.00829 D56 -0.00577 -0.00168 -0.00407 0.00000 -0.00374 -0.00951 D57 3.13887 -0.00311 -0.00903 0.00000 -0.00846 3.13042 D58 3.13725 0.00096 0.00454 0.00000 0.00458 -3.14136 D59 -0.00129 -0.00047 -0.00041 0.00000 -0.00014 -0.00143 D60 0.00065 -0.00092 -0.00594 0.00000 -0.00615 -0.00550 D61 2.44999 0.00461 0.02220 0.00000 0.02374 2.47373 D62 3.13920 0.00051 -0.00098 0.00000 -0.00143 3.13776 D63 -0.69466 0.00605 0.02716 0.00000 0.02846 -0.66619 D64 0.01054 0.00229 0.00979 0.00000 0.00974 0.02027 D65 -3.12359 0.00624 0.02296 0.00000 0.02264 -3.10095 D66 -2.14524 -0.03194 -0.11073 0.00000 -0.10951 -2.25476 D67 1.00382 -0.02800 -0.09756 0.00000 -0.09661 0.90721 Item Value Threshold Converged? Maximum Force 0.100133 0.000450 NO RMS Force 0.017746 0.000300 NO Maximum Displacement 1.272785 0.001800 NO RMS Displacement 0.361199 0.001200 NO Predicted change in Energy=-8.449330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034753 -0.053198 -0.456152 2 6 0 0.420602 -0.007700 1.086569 3 6 0 1.589090 -0.022103 2.040177 4 6 0 1.092469 0.063051 3.364186 5 6 0 1.911992 0.072772 4.491281 6 6 0 3.295922 -0.004533 4.350858 7 6 0 3.829809 -0.090895 3.067652 8 6 0 3.007198 -0.100657 1.930594 9 1 0 3.525398 -0.173104 1.004050 10 1 0 4.911847 -0.153447 2.943468 11 1 0 3.946128 0.001644 5.227896 12 1 0 1.467882 0.140526 5.485188 13 1 0 0.016591 0.124922 3.521976 14 8 0 -0.674533 0.058655 1.669108 15 6 0 -0.759046 1.200360 -0.729769 16 6 0 -0.145319 2.449817 -0.553188 17 6 0 -0.848100 3.618634 -0.829339 18 6 0 -2.177605 3.533590 -1.273192 19 6 0 -2.835661 2.277992 -1.463530 20 6 0 -2.079027 1.126104 -1.189191 21 1 0 -2.529722 0.143277 -1.357902 22 1 0 -3.849790 2.518881 -1.101265 23 1 0 -2.726785 4.453482 -1.477955 24 1 0 -0.366895 4.589174 -0.691187 25 1 0 0.889040 2.508743 -0.206246 26 8 0 1.035795 -0.109130 -1.502994 27 1 0 0.381631 -0.101423 -2.394766 28 1 0 -0.565516 -0.968466 -0.598207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590892 0.000000 3 C 2.940849 1.508290 0.000000 4 C 3.965761 2.375700 1.416644 0.000000 5 C 5.293108 3.717901 2.474101 1.393577 0.000000 6 C 5.809040 4.350064 2.872774 2.415222 1.393182 7 C 5.178906 3.943895 2.466021 2.757656 2.394061 8 C 3.812379 2.722406 1.424503 2.397535 2.790461 9 H 3.785654 3.110294 2.201284 3.397816 3.850236 10 H 5.945882 4.862160 3.445853 3.848574 3.383198 11 H 6.900020 5.438751 3.964561 3.408894 2.164572 12 H 6.114811 4.524005 3.450976 2.155363 1.090722 13 H 3.982156 2.472251 2.165663 1.089146 2.129511 14 O 2.243285 1.242206 2.295256 2.448592 3.828181 15 C 1.508771 2.479931 3.831548 4.634872 5.972040 16 C 2.511359 3.008065 3.980466 4.751272 5.943866 17 C 3.794871 4.293088 5.237269 5.830405 6.964212 18 C 4.292683 4.985968 6.148931 6.651563 7.869639 19 C 3.832562 4.725531 6.094655 6.606285 7.928618 20 C 2.529064 3.565493 5.020187 5.649930 7.021788 21 H 2.725489 3.834403 5.342182 5.951875 7.344845 22 H 4.703342 5.422774 6.775446 7.099103 8.393935 23 H 5.383339 6.031996 7.143871 7.570265 8.737314 24 H 4.665638 4.991173 5.705269 6.249926 7.242181 25 H 2.712158 2.867628 3.455672 4.332525 5.389541 26 O 1.449513 2.663565 3.587167 4.870554 6.060705 27 H 1.969994 3.482814 4.597062 5.804987 7.056203 28 H 1.103729 2.175769 3.535393 4.417408 5.755442 6 7 8 9 10 6 C 0.000000 7 C 1.392520 0.000000 8 C 2.439320 1.403456 0.000000 9 H 3.358899 2.087553 1.064079 0.000000 10 H 2.148054 1.090935 2.157867 2.384108 0.000000 11 H 1.091788 2.165352 3.429907 4.248344 2.485010 12 H 2.156264 3.387733 3.881083 4.940884 4.290414 13 H 3.384940 3.846248 3.395161 4.329030 4.937175 14 O 4.791689 4.718833 3.694441 4.258572 5.733814 15 C 6.611150 6.094697 4.791113 4.821721 6.890899 16 C 6.474229 5.947045 4.755255 4.772722 6.676715 17 C 7.558750 7.129515 6.026083 6.071745 7.851093 18 C 8.608586 8.250384 7.096067 7.172841 9.035197 19 C 8.752905 8.400699 7.163592 7.249821 9.238908 20 C 7.801318 7.383505 6.091607 6.156934 8.221219 21 H 8.157814 7.751388 6.444470 6.507181 8.600395 22 H 9.335655 9.119597 7.941815 8.128501 10.013365 23 H 9.493259 9.181658 8.076939 8.164279 9.955977 24 H 7.742130 7.324223 6.344505 6.379895 7.972972 25 H 5.733833 5.111228 3.982668 3.950634 5.761157 26 O 6.275882 5.357019 3.959296 3.533764 5.898879 27 H 7.348873 6.459726 5.059876 4.630374 7.001594 28 H 6.350836 5.790297 4.462310 4.464909 6.573373 11 12 13 14 15 11 H 0.000000 12 H 2.495434 0.000000 13 H 4.285630 2.441452 0.000000 14 O 5.832558 4.377112 1.978677 0.000000 15 C 7.685659 6.686415 4.453708 2.658053 0.000000 16 C 7.493626 6.663125 4.694499 3.307012 1.403205 17 C 8.529791 7.571939 5.646916 4.352679 2.421961 18 C 9.604108 8.395127 6.279104 4.794948 2.784166 19 C 9.795387 8.448309 6.134030 4.405605 2.451944 20 C 8.873889 7.622287 5.252531 3.358858 1.399619 21 H 9.237394 7.925196 5.504295 3.551293 2.155753 22 H 10.352347 8.792927 6.484928 4.879543 3.380711 23 H 10.455385 9.202292 7.159739 5.781891 3.874866 24 H 8.641941 7.829717 6.150394 5.117738 3.411646 25 H 6.720211 6.191602 4.510367 3.458995 2.168439 26 O 7.333975 7.005977 5.132629 3.607714 2.352465 27 H 8.415536 7.958151 5.932313 4.201926 2.401666 28 H 7.432330 6.509398 4.302355 2.491501 2.181414 16 17 18 19 20 16 C 0.000000 17 C 1.391508 0.000000 18 C 2.413121 1.404216 0.000000 19 C 2.845380 2.479903 1.430312 0.000000 20 C 2.428156 2.803103 2.410967 1.405206 0.000000 21 H 3.413659 3.896837 3.409601 2.159112 1.094320 22 H 3.745432 3.208355 1.963516 1.103503 2.254587 23 H 3.396150 2.155721 1.090747 2.178261 3.402121 24 H 2.155223 1.092058 2.175238 3.468845 3.895159 25 H 1.092584 2.153545 3.404849 3.937945 3.418669 26 O 2.974116 4.230732 4.862936 4.548415 3.365469 27 H 3.190284 4.219198 4.584860 4.108502 3.002511 28 H 3.444307 4.601605 4.829383 4.054853 2.650886 21 22 23 24 25 21 H 0.000000 22 H 2.729823 0.000000 23 H 4.316377 2.268418 0.000000 24 H 4.988820 4.072449 2.491285 0.000000 25 H 4.313893 4.822621 4.298074 2.478050 0.000000 26 O 3.577383 5.562082 5.913971 4.969972 2.925124 27 H 3.100152 5.142379 5.590166 5.046204 3.443843 28 H 2.381432 4.816753 5.902759 5.561965 3.789505 26 27 28 26 O 0.000000 27 H 1.106005 0.000000 28 H 2.030097 2.208275 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.819649 1.261591 -0.646959 2 6 0 0.472708 0.335211 -0.697680 3 6 0 1.880473 0.196427 -0.174347 4 6 0 2.444783 -0.989481 -0.705438 5 6 0 3.740615 -1.416085 -0.421032 6 6 0 4.554964 -0.665053 0.423801 7 6 0 4.042956 0.509647 0.968814 8 6 0 2.738310 0.941827 0.684549 9 1 0 2.456887 1.854222 1.154229 10 1 0 4.670485 1.108037 1.630839 11 1 0 5.571769 -0.990714 0.651956 12 1 0 4.117347 -2.339913 -0.861817 13 1 0 1.844547 -1.608088 -1.371232 14 8 0 0.150862 -0.589141 -1.462575 15 6 0 -1.946245 0.387630 -0.153643 16 6 0 -1.862227 -0.176410 1.128458 17 6 0 -2.903262 -0.960247 1.616454 18 6 0 -4.029000 -1.189417 0.808977 19 6 0 -4.148700 -0.631857 -0.502736 20 6 0 -3.080318 0.167311 -0.943751 21 1 0 -3.146429 0.645794 -1.925699 22 1 0 -4.630354 -1.467129 -1.039440 23 1 0 -4.837162 -1.813312 1.192848 24 1 0 -2.834455 -1.397088 2.614966 25 1 0 -0.982794 0.004882 1.750929 26 8 0 -0.880967 2.460714 0.165095 27 1 0 -1.915213 2.786946 -0.052060 28 1 0 -0.986234 1.617210 -1.678465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227116 0.2716299 0.2606948 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 984.6333438335 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992773 -0.119542 -0.009494 -0.004727 Ang= -13.79 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) = -686.744109487 A.U. after 17 cycles NFock= 17 Conv=0.49D-08 -V/T= 2.0029 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10850449D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1101440976 words. Actual scratch disk usage= 1084817360 words. GetIJB would need an additional 55065846 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1074063687D+00 E2= -0.2909540912D+00 alpha-beta T2 = 0.5542870238D+00 E2= -0.1565648395D+01 beta-beta T2 = 0.1074063687D+00 E2= -0.2909540912D+00 ANorm= 0.1330075096D+01 E2 = -0.2147556578D+01 EUMP2 = -0.68889166606513D+03 IDoAtm=1111111111111111111111111111 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=3.71D-03 Max=7.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.24D-03 Max=2.24D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.21D-04 Max=1.40D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.65D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.84D-05 Max=1.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-05 Max=2.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.72D-06 Max=8.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.40D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.70D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.96D-07 Max=5.40D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.08D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.80D-08 Max=5.78D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-09 Max=2.86D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.68D-09 Max=8.34D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-09 Max=2.59D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.52D-10 Max=6.89D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.18D-10 Max=2.48D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.64D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.64D-11 Max=5.52D-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 0.017728453 0.002182570 -0.013233825 2 6 -0.027573556 -0.002147648 -0.008386752 3 6 0.017776320 0.000105458 0.016734339 4 6 0.000523073 0.001034642 0.015052848 5 6 0.001142954 -0.000219021 -0.002478032 6 6 0.002169062 -0.000018478 0.002357261 7 6 -0.001788088 -0.000016499 -0.002218113 8 6 -0.014503225 0.001085160 0.003640342 9 1 0.000743365 -0.000986108 -0.021002419 10 1 -0.002886832 0.000056215 -0.001982259 11 1 -0.001113643 -0.000047345 -0.002817781 12 1 -0.000231455 -0.000104531 -0.002789193 13 1 0.007446185 -0.000290479 -0.000749932 14 8 -0.006335942 -0.002778680 -0.014616701 15 6 -0.007892187 -0.000011846 -0.002631175 16 6 0.002833897 0.000512807 0.001124918 17 6 -0.002939195 0.000675202 -0.011059203 18 6 0.010486571 -0.007804847 -0.004631494 19 6 0.016504340 0.048420812 0.044999436 20 6 -0.009306048 -0.008805478 -0.002730346 21 1 -0.000126597 0.001433730 0.007780457 22 1 -0.010521017 -0.029196826 -0.030834592 23 1 -0.001462907 -0.001928212 0.004655858 24 1 -0.001811158 -0.002489304 -0.000382374 25 1 -0.002782068 -0.001914606 0.000947750 26 8 -0.034217391 -0.002787055 -0.049420116 27 1 0.051946301 0.000483441 0.061723249 28 1 -0.003809213 0.005556925 0.012947849 ------------------------------------------------------------------- Cartesian Forces: Max 0.061723249 RMS 0.015727590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080488541 RMS 0.014863277 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00573 0.01287 0.01521 0.01924 Eigenvalues --- 0.02586 0.02731 0.02805 0.02818 0.02819 Eigenvalues --- 0.02824 0.02833 0.02837 0.02840 0.02849 Eigenvalues --- 0.02854 0.02857 0.02860 0.02860 0.02862 Eigenvalues --- 0.02864 0.02868 0.04060 0.05330 0.06418 Eigenvalues --- 0.08071 0.12503 0.15829 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16202 0.16844 0.18618 0.21061 Eigenvalues --- 0.21985 0.22000 0.22010 0.22284 0.22869 Eigenvalues --- 0.23488 0.23932 0.24989 0.25000 0.27722 Eigenvalues --- 0.29033 0.30905 0.31882 0.33166 0.33223 Eigenvalues --- 0.33235 0.33246 0.33250 0.33257 0.33287 Eigenvalues --- 0.33338 0.33357 0.33876 0.43782 0.46074 Eigenvalues --- 0.50134 0.50428 0.50913 0.50951 0.55906 Eigenvalues --- 0.56176 0.56446 0.56544 0.56702 0.56863 Eigenvalues --- 0.56886 0.61702 0.98686 RFO step: Lambda=-8.85244150D-02 EMin= 3.28852793D-03 Quartic linear search produced a step of -0.36510. Iteration 1 RMS(Cart)= 0.28060460 RMS(Int)= 0.02547447 Iteration 2 RMS(Cart)= 0.14594186 RMS(Int)= 0.00383033 Iteration 3 RMS(Cart)= 0.00814932 RMS(Int)= 0.00074538 Iteration 4 RMS(Cart)= 0.00001717 RMS(Int)= 0.00074535 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00635 -0.02477 -0.02661 -0.05023 -0.07684 2.92951 R2 2.85116 0.00146 0.00269 -0.00023 0.00246 2.85362 R3 2.73918 0.00345 -0.01685 0.02610 0.00925 2.74843 R4 2.08575 -0.00420 0.00600 -0.01358 -0.00758 2.07816 R5 2.85026 0.00955 -0.06709 0.05069 -0.01641 2.83385 R6 2.34743 -0.00142 -0.01365 0.01153 -0.00212 2.34531 R7 2.67707 0.00447 -0.03208 0.03035 -0.00172 2.67535 R8 2.69192 -0.01853 -0.03629 0.00426 -0.03206 2.65986 R9 2.63348 -0.00188 -0.02336 0.02116 -0.00216 2.63132 R10 2.05819 -0.00748 0.00684 -0.01965 -0.01281 2.04538 R11 2.63273 0.00290 -0.02395 0.03026 0.00633 2.63906 R12 2.06117 -0.00245 0.00616 -0.01082 -0.00466 2.05651 R13 2.63148 0.00016 -0.02360 0.02542 0.00181 2.63329 R14 2.06318 -0.00293 0.00560 -0.01122 -0.00562 2.05756 R15 2.65215 -0.00774 -0.02780 0.01473 -0.01311 2.63904 R16 2.06157 -0.00264 0.00611 -0.01123 -0.00512 2.05645 R17 2.01082 0.01872 0.01682 0.02505 0.04187 2.05269 R18 2.65167 -0.00233 -0.02663 0.02323 -0.00350 2.64817 R19 2.64490 -0.00519 -0.02503 0.01755 -0.00746 2.63743 R20 2.62957 0.00045 -0.02274 0.02275 -0.00011 2.62946 R21 2.06468 -0.00244 0.00477 -0.00930 -0.00453 2.06015 R22 2.65358 -0.00644 -0.02889 0.01930 -0.00959 2.64399 R23 2.06369 -0.00306 0.00546 -0.01113 -0.00567 2.05802 R24 2.70290 -0.00830 -0.04091 0.02648 -0.01433 2.68857 R25 2.06121 -0.00176 0.00602 -0.00952 -0.00350 2.05771 R26 2.65545 -0.00023 -0.02903 0.02584 -0.00308 2.65238 R27 2.08532 -0.00683 0.00020 -0.01240 -0.01220 2.07312 R28 2.06797 -0.00244 0.00405 -0.00856 -0.00451 2.06346 R29 2.09005 -0.08049 0.07435 -0.29682 -0.22247 1.86757 A1 1.85428 0.00817 0.02119 0.01229 0.03542 1.88970 A2 2.13405 -0.02926 -0.05456 -0.08647 -0.14114 1.99291 A3 1.85504 -0.00116 0.01477 -0.02235 -0.00671 1.84833 A4 1.83841 0.01630 0.01144 0.05633 0.06766 1.90607 A5 1.96006 -0.00646 0.00291 -0.01667 -0.01446 1.94560 A6 1.82414 0.01184 0.00365 0.05612 0.05742 1.88156 A7 2.49930 -0.07893 -0.08584 -0.18057 -0.26642 2.23288 A8 1.81570 0.02078 0.04578 0.05073 0.09651 1.91221 A9 1.96818 0.05815 0.04005 0.12982 0.16986 2.13803 A10 1.89520 0.06036 0.04422 0.12815 0.17237 2.06757 A11 2.37911 -0.06841 -0.06129 -0.14635 -0.20764 2.17147 A12 2.00887 0.00805 0.01708 0.01820 0.03527 2.04415 A13 2.15335 -0.00915 -0.01256 -0.02052 -0.03302 2.12033 A14 2.07728 0.00493 0.01333 0.00162 0.01491 2.09220 A15 2.05256 0.00422 -0.00077 0.01890 0.01810 2.07066 A16 2.09701 0.00092 0.00019 0.00534 0.00559 2.10260 A17 2.09206 -0.00185 0.00081 -0.00779 -0.00701 2.08505 A18 2.09412 0.00093 -0.00100 0.00245 0.00142 2.09554 A19 2.06823 -0.00026 0.00480 0.00185 0.00666 2.07490 A20 2.10634 0.00094 -0.00218 0.00145 -0.00074 2.10560 A21 2.10862 -0.00068 -0.00262 -0.00330 -0.00593 2.10269 A22 2.12034 -0.00159 -0.00486 -0.00522 -0.01014 2.11019 A23 2.08142 0.00317 0.00159 0.01064 0.01227 2.09369 A24 2.08143 -0.00158 0.00327 -0.00542 -0.00212 2.07930 A25 2.11857 0.00202 -0.00465 0.00035 -0.00437 2.11421 A26 2.15982 -0.01067 -0.00370 -0.03822 -0.04189 2.11793 A27 2.00479 0.00865 0.00836 0.03787 0.04626 2.05104 A28 2.07931 0.00010 0.00440 -0.00478 -0.00043 2.07888 A29 2.10788 0.00006 0.00259 -0.00264 -0.00011 2.10777 A30 2.09559 -0.00021 -0.00694 0.00709 0.00024 2.09583 A31 2.09678 -0.00158 0.00349 -0.00543 -0.00199 2.09479 A32 2.09676 -0.00110 0.00018 -0.00518 -0.00498 2.09179 A33 2.08961 0.00268 -0.00365 0.01055 0.00691 2.09652 A34 2.08293 0.00068 0.00294 -0.00187 0.00114 2.08407 A35 2.09306 0.00016 0.00053 0.00013 0.00063 2.09369 A36 2.10715 -0.00086 -0.00346 0.00165 -0.00185 2.10530 A37 2.13038 0.00074 -0.01039 0.00849 -0.00162 2.12876 A38 2.07712 0.00068 0.00502 -0.00054 0.00434 2.08146 A39 2.07569 -0.00142 0.00536 -0.00795 -0.00273 2.07296 A40 2.03296 0.00051 0.01501 -0.00877 0.00556 2.03853 A41 1.75941 0.02397 -0.04744 0.15164 0.10377 1.86318 A42 2.22647 -0.01316 0.01652 -0.05023 -0.03759 2.18888 A43 2.12752 -0.00017 -0.00407 0.00032 -0.00349 2.12403 A44 2.07907 -0.00172 0.00428 -0.00801 -0.00387 2.07520 A45 2.07642 0.00184 -0.00015 0.00731 0.00696 2.08338 A46 1.74525 0.01114 -0.04257 0.08591 0.04335 1.78860 D1 -2.13228 -0.00373 0.00911 -0.01087 -0.00211 -2.13439 D2 1.01558 -0.00288 0.01020 -0.00586 0.00379 1.01937 D3 -0.02663 0.00533 0.00394 0.01644 0.01942 -0.00721 D4 3.12123 0.00617 0.00504 0.02144 0.02532 -3.13663 D5 2.06007 0.00022 -0.01489 0.01347 0.00019 2.06025 D6 -1.07526 0.00106 -0.01380 0.01847 0.00608 -1.06918 D7 1.08743 -0.00543 -0.02838 -0.00064 -0.02883 1.05860 D8 -2.08463 -0.00724 -0.02592 -0.01326 -0.03876 -2.12339 D9 -1.19960 0.01477 0.01781 0.06125 0.07855 -1.12105 D10 1.91153 0.01297 0.02028 0.04863 0.06862 1.98015 D11 3.10849 -0.00533 0.00529 -0.02883 -0.02356 3.08493 D12 -0.06357 -0.00713 0.00775 -0.04145 -0.03349 -0.09706 D13 -3.11824 -0.00453 -0.00581 -0.00677 -0.01257 -3.13082 D14 -1.00508 0.00091 -0.00497 0.00038 -0.00758 -1.01266 D15 1.06350 0.00621 0.00545 0.03199 0.04042 1.10392 D16 3.13546 0.00019 0.00119 0.00104 0.00240 3.13786 D17 -0.00935 0.00046 0.00125 0.00276 0.00410 -0.00525 D18 -0.01273 -0.00083 -0.00001 -0.00450 -0.00460 -0.01733 D19 3.12564 -0.00056 0.00005 -0.00278 -0.00290 3.12275 D20 3.14063 -0.00007 -0.00015 0.00010 0.00016 3.14079 D21 -0.00133 -0.00008 -0.00007 0.00004 0.00014 -0.00119 D22 0.00149 -0.00009 -0.00004 -0.00081 -0.00089 0.00060 D23 -3.14047 -0.00010 0.00004 -0.00088 -0.00091 -3.14138 D24 -3.13947 -0.00022 -0.00005 -0.00105 -0.00094 -3.14041 D25 -0.00113 -0.00017 0.00031 -0.00090 -0.00048 -0.00161 D26 -0.00125 0.00011 0.00005 0.00087 0.00093 -0.00032 D27 3.13709 0.00017 0.00040 0.00101 0.00139 3.13848 D28 -0.00084 0.00002 0.00001 0.00028 0.00032 -0.00051 D29 3.14135 0.00001 0.00003 0.00012 0.00016 3.14151 D30 3.14112 0.00003 -0.00008 0.00035 0.00034 3.14146 D31 0.00012 0.00002 -0.00005 0.00019 0.00017 0.00030 D32 -0.00015 0.00004 0.00003 0.00025 0.00026 0.00012 D33 -3.14080 -0.00001 -0.00001 -0.00012 -0.00015 -3.14095 D34 3.14085 0.00005 0.00001 0.00040 0.00043 3.14128 D35 0.00020 0.00000 -0.00003 0.00003 0.00001 0.00021 D36 0.00036 -0.00001 -0.00002 -0.00016 -0.00020 0.00017 D37 -3.14007 -0.00006 -0.00011 -0.00037 -0.00047 -3.14054 D38 3.14101 0.00004 0.00002 0.00021 0.00022 3.14123 D39 0.00058 -0.00001 -0.00007 0.00000 -0.00005 0.00052 D40 0.00037 -0.00007 -0.00003 -0.00043 -0.00043 -0.00006 D41 -3.13823 -0.00009 -0.00035 -0.00044 -0.00072 -3.13896 D42 3.14081 -0.00003 0.00006 -0.00021 -0.00016 3.14066 D43 0.00221 -0.00004 -0.00025 -0.00022 -0.00045 0.00176 D44 3.11549 -0.00304 0.00509 -0.02459 -0.01944 3.09605 D45 -0.01721 -0.00208 0.00316 -0.01686 -0.01357 -0.03079 D46 0.00414 -0.00126 0.00251 -0.01189 -0.00957 -0.00543 D47 -3.12857 -0.00030 0.00059 -0.00416 -0.00370 -3.13227 D48 -3.13095 0.00135 -0.00126 0.01296 0.01169 -3.11926 D49 -0.00976 -0.00170 0.00344 -0.00875 -0.00478 -0.01454 D50 -0.02010 -0.00046 0.00138 0.00002 0.00165 -0.01846 D51 3.10109 -0.00352 0.00608 -0.02169 -0.01482 3.08626 D52 0.01022 0.00221 -0.00379 0.01580 0.01186 0.02209 D53 -3.14103 0.00045 -0.00078 0.00479 0.00434 -3.13669 D54 -3.14022 0.00124 -0.00186 0.00803 0.00592 -3.13430 D55 -0.00829 -0.00053 0.00115 -0.00299 -0.00160 -0.00989 D56 -0.00951 -0.00149 0.00136 -0.00836 -0.00640 -0.01591 D57 3.13042 -0.00185 0.00309 -0.00761 -0.00351 3.12690 D58 -3.14136 0.00028 -0.00167 0.00275 0.00116 -3.14020 D59 -0.00143 -0.00007 0.00005 0.00350 0.00405 0.00262 D60 -0.00550 -0.00018 0.00225 -0.00303 -0.00143 -0.00692 D61 2.47373 0.00629 -0.00867 0.07497 0.06928 2.54301 D62 3.13776 0.00016 0.00052 -0.00378 -0.00431 3.13345 D63 -0.66619 0.00664 -0.01039 0.07422 0.06640 -0.59980 D64 0.02027 0.00118 -0.00356 0.00712 0.00381 0.02408 D65 -3.10095 0.00427 -0.00827 0.02896 0.02048 -3.08047 D66 -2.25476 -0.02590 0.03998 -0.19015 -0.14817 -2.40292 D67 0.90721 -0.02281 0.03527 -0.16830 -0.13150 0.77571 Item Value Threshold Converged? Maximum Force 0.080489 0.000450 NO RMS Force 0.014863 0.000300 NO Maximum Displacement 1.423666 0.001800 NO RMS Displacement 0.412674 0.001200 NO Predicted change in Energy=-6.433155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021272 0.006074 -0.164429 2 6 0 0.040296 0.018907 1.384526 3 6 0 1.258196 -0.009612 2.259014 4 6 0 1.081121 0.013715 3.663440 5 6 0 2.167599 -0.011552 4.533958 6 6 0 3.471899 -0.061653 4.037375 7 6 0 3.666382 -0.085723 2.657747 8 6 0 2.580667 -0.060238 1.779775 9 1 0 2.795463 -0.083533 0.715244 10 1 0 4.675248 -0.125743 2.251761 11 1 0 4.323488 -0.082114 4.715532 12 1 0 1.993505 0.007652 5.608028 13 1 0 0.083048 0.052402 4.080419 14 8 0 -1.111542 0.043868 1.845981 15 6 0 -0.768543 1.237127 -0.618756 16 6 0 -0.260600 2.501930 -0.293093 17 6 0 -0.903902 3.648787 -0.748076 18 6 0 -2.072342 3.525524 -1.507777 19 6 0 -2.618516 2.256955 -1.849231 20 6 0 -1.923607 1.125560 -1.394174 21 1 0 -2.273085 0.131443 -1.680388 22 1 0 -3.709350 2.373426 -1.854636 23 1 0 -2.581408 4.424863 -1.850901 24 1 0 -0.505677 4.631146 -0.498204 25 1 0 0.646794 2.584607 0.305496 26 8 0 1.280412 -0.029852 -0.812218 27 1 0 1.041939 -0.022784 -1.771267 28 1 0 -0.558063 -0.914211 -0.437022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550231 0.000000 3 C 2.740504 1.499608 0.000000 4 C 3.983454 2.505352 1.415737 0.000000 5 C 5.183272 3.800693 2.449977 1.392435 0.000000 6 C 5.464612 4.338202 2.840027 2.421018 1.396533 7 C 4.644555 3.844547 2.442158 2.775767 2.402503 8 C 3.248755 2.572153 1.407538 2.408797 2.785413 9 H 2.952262 2.837143 2.179881 3.411787 3.870656 10 H 5.283243 4.717606 3.419033 3.863941 3.392605 11 H 6.534427 5.426928 3.928835 3.410136 2.164672 12 H 6.113966 4.653291 3.428829 2.148000 1.088256 13 H 4.246382 2.696440 2.168487 1.082367 2.134278 14 O 2.287327 1.241086 2.406058 2.848128 4.240408 15 C 1.510072 2.480205 3.734112 4.822364 6.060577 16 C 2.510603 3.011701 3.889451 4.862672 5.959376 17 C 3.793288 4.314572 5.205876 6.051077 7.122646 18 C 4.289289 5.012486 6.146412 7.001329 8.184776 19 C 3.827624 4.747139 6.086371 7.007780 8.294464 20 C 2.526737 3.578095 4.975768 5.986989 7.292033 21 H 2.717446 3.841626 5.292328 6.310392 7.639255 22 H 4.697135 5.485961 6.875864 7.678932 9.002265 23 H 5.378120 6.062488 7.162299 7.954891 9.110503 24 H 4.662333 5.011538 5.678921 6.415441 7.350082 25 H 2.704805 2.848677 3.304545 4.251343 5.189681 26 O 1.454408 2.523084 3.071380 4.480304 5.419321 27 H 1.926961 3.311201 4.036100 5.434970 6.404928 28 H 1.099717 2.132318 3.374272 4.512400 5.740616 6 7 8 9 10 6 C 0.000000 7 C 1.393476 0.000000 8 C 2.427149 1.396518 0.000000 9 H 3.390369 2.128808 1.086235 0.000000 10 H 2.154200 1.088227 2.148100 2.428221 0.000000 11 H 1.088816 2.160157 3.414172 4.282192 2.489138 12 H 2.158101 3.392844 3.873614 4.958910 4.298147 13 H 3.391043 3.857896 3.397610 4.324359 4.946113 14 O 5.081463 4.848125 3.694270 4.069335 5.803479 15 C 6.430220 5.670446 4.318948 4.028131 6.303344 16 C 6.265497 5.551989 4.351353 4.128060 6.143577 17 C 7.470980 6.814227 5.682351 5.454982 7.373807 18 C 8.622943 7.957741 6.731729 6.454660 8.543761 19 C 8.781869 8.080900 6.750598 6.431609 8.700253 20 C 7.747430 7.009511 5.636360 5.308594 7.642218 21 H 8.107708 7.358250 5.963923 5.610299 7.987946 22 H 9.602902 8.989462 7.661330 7.413064 9.664876 23 H 9.562590 8.927943 7.742413 7.471378 9.497311 24 H 7.642967 7.043788 6.060016 5.882022 7.551973 25 H 5.376879 4.667082 3.592849 3.450166 5.230908 26 O 5.321859 4.211488 2.900003 2.152070 4.574066 27 H 6.296549 5.148575 3.870269 3.043234 5.421834 28 H 6.081750 5.301880 3.936380 3.641962 5.936227 11 12 13 14 15 11 H 0.000000 12 H 2.496683 0.000000 13 H 4.289848 2.446516 0.000000 14 O 6.147336 4.878076 2.533738 0.000000 15 C 7.491582 6.921948 4.920470 2.759790 0.000000 16 C 7.264810 6.791585 5.024528 3.367760 1.401353 17 C 8.431859 7.877366 6.101018 4.446086 2.418915 18 C 9.625553 8.918588 6.923598 4.928768 2.779750 19 C 9.836604 9.052117 6.878899 4.563257 2.444693 20 C 8.821178 8.100884 5.928701 3.511141 1.395669 21 H 9.190657 8.446308 6.224508 3.713775 2.147847 22 H 10.664111 9.685597 7.415815 5.086257 3.386284 23 H 10.540800 9.801898 7.835706 5.917817 3.868633 24 H 8.527526 8.056593 6.501945 5.187041 3.406318 25 H 6.330711 6.047411 4.580384 3.452563 2.161740 26 O 6.310235 6.459835 5.037692 3.576716 2.416790 27 H 7.269844 7.440456 5.930207 4.210274 2.488674 28 H 7.146380 6.625931 4.663973 2.536998 2.169236 16 17 18 19 20 16 C 0.000000 17 C 1.391449 0.000000 18 C 2.409484 1.399139 0.000000 19 C 2.835728 2.467719 1.422731 0.000000 20 C 2.423297 2.797126 2.407251 1.403578 0.000000 21 H 3.404981 3.887875 3.404391 2.160007 1.091935 22 H 3.787982 3.274378 2.031609 1.097047 2.226673 23 H 3.392726 2.152334 1.088896 2.168226 3.395100 24 H 2.153067 1.089059 2.167044 3.453426 3.886184 25 H 1.090186 2.155725 3.401026 3.925870 3.409495 26 O 3.009008 4.278753 4.936138 4.637513 3.455341 27 H 3.202465 4.279445 4.728494 4.313029 3.202398 28 H 3.432087 4.586645 4.811528 4.036843 2.634675 21 22 23 24 25 21 H 0.000000 22 H 2.668277 0.000000 23 H 4.307852 2.341081 0.000000 24 H 4.976808 4.147376 2.486162 0.000000 25 H 4.299702 4.866903 4.296263 2.482427 0.000000 26 O 3.661567 5.635610 5.986401 5.001362 2.913100 27 H 3.319854 5.321984 5.737294 5.067037 3.356720 28 H 2.362340 4.769570 5.882065 5.545943 3.774221 26 27 28 26 O 0.000000 27 H 0.988278 0.000000 28 H 2.074332 2.266023 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.661729 0.769607 -0.998653 2 6 0 0.439110 -0.316005 -0.885448 3 6 0 1.816422 -0.175731 -0.309114 4 6 0 2.664078 -1.309643 -0.303217 5 6 0 3.954961 -1.249953 0.215371 6 6 0 4.450024 -0.057335 0.747235 7 6 0 3.630646 1.069780 0.749862 8 6 0 2.335029 1.015899 0.231465 9 1 0 1.745146 1.927591 0.259074 10 1 0 3.998962 2.008456 1.159092 11 1 0 5.459200 -0.007350 1.152928 12 1 0 4.578453 -2.141813 0.203306 13 1 0 2.310594 -2.249111 -0.708144 14 8 0 0.024691 -1.380262 -1.371152 15 6 0 -1.890107 0.275804 -0.272317 16 6 0 -1.805404 -0.003802 1.098244 17 6 0 -2.938433 -0.407687 1.797708 18 6 0 -4.150607 -0.556390 1.114984 19 6 0 -4.268825 -0.288286 -0.277247 20 6 0 -3.108948 0.143513 -0.939264 21 1 0 -3.165115 0.416404 -1.995057 22 1 0 -4.999663 -1.002748 -0.675910 23 1 0 -5.032582 -0.885883 1.662020 24 1 0 -2.872427 -0.620303 2.863770 25 1 0 -0.853383 0.109190 1.617277 26 8 0 -0.277590 2.065904 -0.462599 27 1 0 -1.090420 2.607957 -0.611522 28 1 0 -0.852887 0.893842 -2.074479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065804 0.2753699 0.2708931 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 993.4701423369 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983506 0.180646 0.007390 0.005340 Ang= 20.84 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) = -686.819594546 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0026 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10409229D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1111499976 words. Actual scratch disk usage= 1094870728 words. GetIJB would need an additional 55084440 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1062287989D+00 E2= -0.2895974993D+00 alpha-beta T2 = 0.5462833132D+00 E2= -0.1556771141D+01 beta-beta T2 = 0.1062287989D+00 E2= -0.2895974993D+00 ANorm= 0.1326175294D+01 E2 = -0.2135966140D+01 EUMP2 = -0.68895556068589D+03 IDoAtm=1111111111111111111111111111 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=3.63D-03 Max=7.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=2.83D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.96D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.63D-05 Max=2.98D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.63D-05 Max=1.67D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=2.84D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.46D-06 Max=7.20D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.33D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.32D-07 Max=9.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.81D-07 Max=4.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.29D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=4.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.68D-09 Max=2.55D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.56D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.50D-10 Max=2.71D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.95D-10 Max=6.40D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=2.84D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.16D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.58D-11 Max=6.64D-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 0.021668084 0.003330927 -0.002056190 2 6 -0.015466121 -0.002520265 -0.005867671 3 6 0.004141586 0.000831565 0.004794932 4 6 -0.003677935 0.000104301 -0.004216077 5 6 -0.000484189 -0.000009529 -0.000535252 6 6 0.000393222 -0.000016663 -0.000115294 7 6 -0.000383179 0.000020929 0.000992375 8 6 0.002777323 -0.000052685 -0.008855169 9 1 -0.004795009 0.000134105 0.001078570 10 1 -0.000741127 0.000025321 -0.000070890 11 1 -0.000888913 0.000032965 -0.000364216 12 1 -0.000312614 0.000002458 -0.000733688 13 1 -0.004846243 0.000133504 -0.002362220 14 8 0.013072749 -0.001026482 0.011154664 15 6 0.002107502 -0.002741675 -0.006610572 16 6 0.002437654 0.000525326 0.001371224 17 6 0.001625532 -0.000612878 -0.008161987 18 6 0.002810694 -0.006330471 -0.003515843 19 6 0.002363206 0.036056404 0.042897257 20 6 -0.007816336 -0.007642068 -0.006749469 21 1 -0.003164285 0.000511224 0.006312559 22 1 0.002226125 -0.020446167 -0.028299754 23 1 -0.002300718 -0.000516832 0.003503512 24 1 -0.000765453 -0.000822298 -0.000479398 25 1 -0.001371082 -0.001084051 0.000686502 26 8 -0.012680004 -0.000953202 -0.006980500 27 1 0.007967828 0.000971091 0.010197407 28 1 -0.003898299 0.002095146 0.002985188 ------------------------------------------------------------------- Cartesian Forces: Max 0.042897257 RMS 0.008786794 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 0.023773408 RMS 0.004925742 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.39D-02 DEPred=-6.43D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.8014D+00 Trust test= 9.93D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00572 0.01355 0.01521 0.01925 Eigenvalues --- 0.02586 0.02733 0.02805 0.02818 0.02820 Eigenvalues --- 0.02825 0.02830 0.02834 0.02840 0.02841 Eigenvalues --- 0.02854 0.02857 0.02857 0.02860 0.02862 Eigenvalues --- 0.02864 0.02868 0.03722 0.05870 0.06468 Eigenvalues --- 0.07915 0.13005 0.14492 0.15982 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16121 0.16726 0.19345 0.20315 Eigenvalues --- 0.21063 0.22008 0.22011 0.22017 0.22486 Eigenvalues --- 0.23496 0.23834 0.24980 0.25048 0.28952 Eigenvalues --- 0.30864 0.31874 0.32687 0.33175 0.33223 Eigenvalues --- 0.33236 0.33249 0.33256 0.33284 0.33338 Eigenvalues --- 0.33356 0.33414 0.37276 0.43859 0.47695 Eigenvalues --- 0.50389 0.50569 0.50713 0.50929 0.56046 Eigenvalues --- 0.56179 0.56466 0.56555 0.56689 0.56878 Eigenvalues --- 0.56904 0.61370 0.98729 RFO step: Lambda=-2.25701647D-02 EMin= 3.28883215D-03 Quartic linear search produced a step of 0.15287. Iteration 1 RMS(Cart)= 0.09810356 RMS(Int)= 0.01046868 Iteration 2 RMS(Cart)= 0.01026613 RMS(Int)= 0.00239829 Iteration 3 RMS(Cart)= 0.00027730 RMS(Int)= 0.00237789 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00237789 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00237789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92951 -0.00556 -0.01175 -0.01705 -0.02879 2.90072 R2 2.85362 -0.00190 0.00038 -0.00620 -0.00583 2.84779 R3 2.74843 -0.00565 0.00141 -0.01754 -0.01613 2.73230 R4 2.07816 -0.00059 -0.00116 0.00005 -0.00111 2.07706 R5 2.83385 -0.01324 -0.00251 -0.03881 -0.04132 2.79253 R6 2.34531 -0.00801 -0.00032 -0.01111 -0.01143 2.33388 R7 2.67535 -0.00946 -0.00026 -0.02490 -0.02507 2.65028 R8 2.65986 -0.00340 -0.00490 -0.01109 -0.01589 2.64397 R9 2.63132 -0.00178 -0.00033 -0.00774 -0.00808 2.62325 R10 2.04538 0.00356 -0.00196 0.01393 0.01197 2.05735 R11 2.63906 0.00250 0.00097 0.00045 0.00131 2.64038 R12 2.05651 -0.00067 -0.00071 -0.00047 -0.00119 2.05532 R13 2.63329 0.00246 0.00028 0.00115 0.00133 2.63462 R14 2.05756 -0.00092 -0.00086 -0.00126 -0.00212 2.05545 R15 2.63904 -0.00061 -0.00200 -0.00477 -0.00677 2.63226 R16 2.05645 -0.00066 -0.00078 -0.00040 -0.00118 2.05527 R17 2.05269 -0.00201 0.00640 -0.00729 -0.00089 2.05180 R18 2.64817 -0.00024 -0.00053 -0.00281 -0.00448 2.64369 R19 2.63743 -0.00095 -0.00114 -0.00534 -0.00642 2.63101 R20 2.62946 0.00144 -0.00002 0.00041 -0.00087 2.62859 R21 2.06015 -0.00085 -0.00069 -0.00128 -0.00197 2.05818 R22 2.64399 -0.00211 -0.00147 -0.00876 -0.01024 2.63375 R23 2.05802 -0.00113 -0.00087 -0.00193 -0.00280 2.05523 R24 2.68857 -0.00830 -0.00219 -0.02402 -0.02506 2.66351 R25 2.05771 -0.00046 -0.00053 0.00006 -0.00047 2.05724 R26 2.65238 -0.00041 -0.00047 -0.00751 -0.00682 2.64556 R27 2.07312 -0.00424 -0.00187 -0.01199 -0.01385 2.05926 R28 2.06346 -0.00111 -0.00069 -0.00223 -0.00292 2.06053 R29 1.86757 -0.01181 -0.03401 -0.01174 -0.04575 1.82183 A1 1.88970 0.00299 0.00541 0.01431 0.02016 1.90986 A2 1.99291 -0.00461 -0.02158 -0.01198 -0.03367 1.95924 A3 1.84833 -0.00150 -0.00103 -0.01291 -0.01381 1.83452 A4 1.90607 0.00232 0.01034 0.01110 0.02163 1.92770 A5 1.94560 -0.00281 -0.00221 -0.02160 -0.02412 1.92148 A6 1.88156 0.00331 0.00878 0.01910 0.02737 1.90894 A7 2.23288 -0.01187 -0.04073 -0.03514 -0.07588 2.15700 A8 1.91221 0.02377 0.01475 0.09630 0.11104 2.02325 A9 2.13803 -0.01191 0.02597 -0.06107 -0.03511 2.10292 A10 2.06757 -0.01024 0.02635 -0.05297 -0.02672 2.04085 A11 2.17147 -0.00093 -0.03174 0.00943 -0.02241 2.14906 A12 2.04415 0.01117 0.00539 0.04354 0.04913 2.09327 A13 2.12033 -0.00439 -0.00505 -0.02063 -0.02559 2.09474 A14 2.09220 -0.00195 0.00228 -0.01343 -0.01119 2.08100 A15 2.07066 0.00633 0.00277 0.03406 0.03678 2.10744 A16 2.10260 -0.00110 0.00085 -0.00485 -0.00410 2.09850 A17 2.08505 0.00011 -0.00107 0.00065 -0.00037 2.08468 A18 2.09554 0.00099 0.00022 0.00420 0.00447 2.10001 A19 2.07490 0.00175 0.00102 0.01216 0.01298 2.08787 A20 2.10560 -0.00115 -0.00011 -0.00816 -0.00818 2.09742 A21 2.10269 -0.00060 -0.00091 -0.00399 -0.00480 2.09789 A22 2.11019 -0.00143 -0.00155 -0.00269 -0.00433 2.10587 A23 2.09369 0.00106 0.00188 0.00210 0.00402 2.09771 A24 2.07930 0.00036 -0.00032 0.00059 0.00031 2.07961 A25 2.11421 -0.00600 -0.00067 -0.02753 -0.02809 2.08612 A26 2.11793 -0.00161 -0.00640 -0.00894 -0.01540 2.10253 A27 2.05104 0.00761 0.00707 0.03647 0.04349 2.09453 A28 2.07888 -0.00019 -0.00007 -0.00086 -0.00099 2.07789 A29 2.10777 0.00072 -0.00002 0.00234 0.00219 2.10996 A30 2.09583 -0.00056 0.00004 -0.00162 -0.00136 2.09447 A31 2.09479 -0.00125 -0.00030 0.00110 -0.00025 2.09453 A32 2.09179 -0.00045 -0.00076 -0.00571 -0.00596 2.08583 A33 2.09652 0.00169 0.00106 0.00458 0.00615 2.10267 A34 2.08407 0.00098 0.00017 0.00476 0.00517 2.08923 A35 2.09369 -0.00002 0.00010 0.00067 0.00068 2.09437 A36 2.10530 -0.00097 -0.00028 -0.00556 -0.00600 2.09930 A37 2.12876 -0.00107 -0.00025 -0.01667 -0.01448 2.11428 A38 2.08146 0.00087 0.00066 0.00975 0.00900 2.09046 A39 2.07296 0.00020 -0.00042 0.00691 0.00524 2.07821 A40 2.03853 0.00336 0.00085 0.02721 0.02358 2.06210 A41 1.86318 0.01673 0.01586 0.13381 0.14298 2.00617 A42 2.18888 -0.01137 -0.00575 -0.02927 -0.05101 2.13787 A43 2.12403 -0.00150 -0.00053 -0.01485 -0.01288 2.11115 A44 2.07520 -0.00008 -0.00059 0.00383 0.00208 2.07728 A45 2.08338 0.00151 0.00106 0.01032 0.00986 2.09324 A46 1.78860 0.00979 0.00663 0.04416 0.05079 1.83939 D1 -2.13439 -0.00077 -0.00032 0.01420 0.01405 -2.12034 D2 1.01937 -0.00082 0.00058 0.00686 0.00741 1.02678 D3 -0.00721 0.00132 0.00297 0.03095 0.03361 0.02640 D4 -3.13663 0.00127 0.00387 0.02362 0.02697 -3.10967 D5 2.06025 0.00179 0.00003 0.03914 0.03962 2.09987 D6 -1.06918 0.00174 0.00093 0.03181 0.03298 -1.03619 D7 1.05860 0.00070 -0.00441 0.02605 0.02128 1.07988 D8 -2.12339 -0.00010 -0.00593 0.02231 0.01706 -2.10633 D9 -1.12105 0.00296 0.01201 0.02436 0.03558 -1.08547 D10 1.98015 0.00216 0.01049 0.02062 0.03136 2.01151 D11 3.08493 -0.00090 -0.00360 0.00688 0.00287 3.08780 D12 -0.09706 -0.00170 -0.00512 0.00314 -0.00135 -0.09841 D13 -3.13082 -0.00088 -0.00192 0.00687 0.00493 -3.12589 D14 -1.01266 0.00155 -0.00116 0.02538 0.02343 -0.98923 D15 1.10392 0.00151 0.00618 0.01725 0.02423 1.12815 D16 3.13786 -0.00014 0.00037 -0.00373 -0.00321 3.13465 D17 -0.00525 -0.00008 0.00063 -0.00350 -0.00274 -0.00799 D18 -0.01733 0.00013 -0.00070 0.00546 0.00462 -0.01271 D19 3.12275 0.00018 -0.00044 0.00568 0.00508 3.12783 D20 3.14079 0.00002 0.00002 0.00018 0.00024 3.14103 D21 -0.00119 0.00003 0.00002 0.00033 0.00038 -0.00081 D22 0.00060 -0.00002 -0.00014 -0.00001 -0.00015 0.00045 D23 -3.14138 -0.00001 -0.00014 0.00014 -0.00001 -3.14139 D24 -3.14041 -0.00002 -0.00014 -0.00013 -0.00025 -3.14066 D25 -0.00161 -0.00004 -0.00007 -0.00074 -0.00079 -0.00240 D26 -0.00032 0.00002 0.00014 0.00002 0.00017 -0.00015 D27 3.13848 0.00000 0.00021 -0.00059 -0.00037 3.13811 D28 -0.00051 0.00001 0.00005 0.00007 0.00013 -0.00039 D29 3.14151 0.00000 0.00002 0.00004 0.00006 3.14157 D30 3.14146 0.00001 0.00005 -0.00007 -0.00001 3.14145 D31 0.00030 0.00000 0.00003 -0.00010 -0.00007 0.00023 D32 0.00012 0.00000 0.00004 -0.00012 -0.00009 0.00003 D33 -3.14095 0.00000 -0.00002 -0.00002 -0.00005 -3.14100 D34 3.14128 0.00001 0.00007 -0.00009 -0.00002 3.14125 D35 0.00021 0.00000 0.00000 0.00001 0.00001 0.00023 D36 0.00017 0.00000 -0.00003 0.00014 0.00011 0.00027 D37 -3.14054 0.00000 -0.00007 0.00020 0.00013 -3.14041 D38 3.14123 0.00001 0.00003 0.00004 0.00007 3.14130 D39 0.00052 0.00001 -0.00001 0.00010 0.00009 0.00062 D40 -0.00006 -0.00001 -0.00007 -0.00009 -0.00015 -0.00021 D41 -3.13896 0.00002 -0.00011 0.00056 0.00047 -3.13849 D42 3.14066 -0.00001 -0.00002 -0.00015 -0.00018 3.14048 D43 0.00176 0.00002 -0.00007 0.00050 0.00045 0.00220 D44 3.09605 -0.00159 -0.00297 -0.01633 -0.01915 3.07690 D45 -0.03079 -0.00111 -0.00207 -0.01365 -0.01527 -0.04606 D46 -0.00543 -0.00082 -0.00146 -0.01271 -0.01506 -0.02048 D47 -3.13227 -0.00034 -0.00057 -0.01003 -0.01118 3.13974 D48 -3.11926 0.00058 0.00179 0.01422 0.01595 -3.10331 D49 -0.01454 -0.00132 -0.00073 -0.00783 -0.00638 -0.02092 D50 -0.01846 -0.00022 0.00025 0.01046 0.01171 -0.00675 D51 3.08626 -0.00212 -0.00227 -0.01159 -0.01062 3.07564 D52 0.02209 0.00150 0.00181 0.01524 0.01629 0.03837 D53 -3.13669 0.00039 0.00066 0.00614 0.00814 -3.12855 D54 -3.13430 0.00100 0.00091 0.01247 0.01226 -3.12203 D55 -0.00989 -0.00011 -0.00024 0.00337 0.00411 -0.00578 D56 -0.01591 -0.00112 -0.00098 -0.01521 -0.01378 -0.02969 D57 3.12690 -0.00082 -0.00054 0.00504 0.00870 3.13561 D58 -3.14020 0.00000 0.00018 -0.00611 -0.00568 3.13731 D59 0.00262 0.00029 0.00062 0.01414 0.01681 0.01942 D60 -0.00692 0.00002 -0.00022 0.01204 0.00975 0.00283 D61 2.54301 0.00758 0.01059 0.17826 0.20070 2.74371 D62 3.13345 -0.00027 -0.00066 -0.00811 -0.01257 3.12088 D63 -0.59980 0.00729 0.01015 0.15810 0.17837 -0.42143 D64 0.02408 0.00066 0.00058 -0.00958 -0.00868 0.01540 D65 -3.08047 0.00260 0.00313 0.01271 0.01402 -3.06645 D66 -2.40292 -0.02048 -0.02265 -0.27717 -0.29057 -2.69349 D67 0.77571 -0.01854 -0.02010 -0.25488 -0.26787 0.50784 Item Value Threshold Converged? Maximum Force 0.023773 0.000450 NO RMS Force 0.004926 0.000300 NO Maximum Displacement 0.498148 0.001800 NO RMS Displacement 0.103131 0.001200 NO Predicted change in Energy=-1.756096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032403 0.020755 -0.073083 2 6 0 -0.022044 0.005663 1.461802 3 6 0 1.214416 -0.014108 2.270813 4 6 0 1.061400 -0.017577 3.664906 5 6 0 2.180275 -0.036502 4.486339 6 6 0 3.461672 -0.052624 3.929558 7 6 0 3.610904 -0.049568 2.543391 8 6 0 2.495692 -0.030285 1.709006 9 1 0 2.624096 -0.031007 0.630862 10 1 0 4.604018 -0.063131 2.100200 11 1 0 4.337669 -0.068006 4.574129 12 1 0 2.050737 -0.039014 5.566224 13 1 0 0.059112 -0.005058 4.089796 14 8 0 -1.129129 0.004802 2.009231 15 6 0 -0.766384 1.244585 -0.557359 16 6 0 -0.267144 2.509926 -0.230524 17 6 0 -0.884130 3.651747 -0.730947 18 6 0 -2.026594 3.529983 -1.519878 19 6 0 -2.551729 2.264798 -1.851761 20 6 0 -1.895474 1.128572 -1.363660 21 1 0 -2.234362 0.135323 -1.659557 22 1 0 -3.608352 2.261276 -2.118245 23 1 0 -2.513622 4.423128 -1.907489 24 1 0 -0.488608 4.634961 -0.486646 25 1 0 0.615590 2.591335 0.402237 26 8 0 1.301156 -0.021929 -0.630170 27 1 0 1.180070 0.006208 -1.586192 28 1 0 -0.578682 -0.887284 -0.364861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534994 0.000000 3 C 2.655113 1.477743 0.000000 4 C 3.894925 2.455211 1.402469 0.000000 5 C 5.068289 3.741633 2.417011 1.388162 0.000000 6 C 5.313669 4.269602 2.793399 2.415072 1.397227 7 C 4.486041 3.790936 2.412200 2.785460 2.412865 8 C 3.093495 2.530099 1.399127 2.425469 2.795194 9 H 2.748674 2.773782 2.162620 3.412861 3.880942 10 H 5.121191 4.670411 3.394247 3.873050 3.401308 11 H 6.379811 5.357155 3.881092 3.400465 2.159409 12 H 6.012057 4.598337 3.399968 2.143422 1.087629 13 H 4.163964 2.629269 2.154880 1.088701 2.158140 14 O 2.353527 1.235037 2.358175 2.745939 4.133997 15 C 1.506987 2.483139 3.675110 4.770888 5.980208 16 C 2.505167 3.032387 3.849994 4.829873 5.892619 17 C 3.787126 4.341114 5.181984 6.047525 7.086173 18 C 4.287737 5.032838 6.118338 7.000205 8.154275 19 C 3.813977 4.741591 6.030993 6.978363 8.237679 20 C 2.522673 3.571260 4.917980 5.945018 7.224377 21 H 2.716367 3.828059 5.231081 6.263811 7.569055 22 H 4.689353 5.546722 6.906540 7.774612 9.077914 23 H 5.376093 6.088848 7.144616 7.971965 9.099561 24 H 4.655110 5.044257 5.667249 6.425264 7.326396 25 H 2.693271 2.866175 3.261672 4.201212 5.102320 26 O 1.445873 2.475473 2.902291 4.301765 5.191506 27 H 1.939021 3.276484 3.857212 5.252493 6.154500 28 H 1.099132 2.108055 3.305210 4.436810 5.645336 6 7 8 9 10 6 C 0.000000 7 C 1.394180 0.000000 8 C 2.421666 1.392934 0.000000 9 H 3.403438 2.152185 1.085764 0.000000 10 H 2.156760 1.087602 2.144562 2.465780 0.000000 11 H 1.087695 2.156948 3.406352 4.299657 2.488230 12 H 2.160926 3.401728 3.882807 4.968561 4.305014 13 H 3.406663 3.874090 3.406717 4.306279 4.961656 14 O 4.976586 4.770345 3.637402 3.998485 5.734271 15 C 6.300130 5.518164 4.171672 3.812396 6.133022 16 C 6.146300 5.411549 4.224655 3.944312 5.981731 17 C 7.370798 6.680295 5.561828 5.265440 7.206627 18 C 8.523642 7.816950 6.599414 6.239812 8.365431 19 C 8.657660 7.915282 6.589607 6.182500 8.499526 20 C 7.623148 6.853704 5.483299 5.074373 7.460688 21 H 7.982376 7.201811 5.809308 5.373854 7.806317 22 H 9.587246 8.898792 7.560322 7.187181 9.520565 23 H 9.476687 8.793472 7.616111 7.258009 9.319274 24 H 7.555197 6.923288 5.957470 5.719179 7.395854 25 H 5.247161 4.531094 3.480708 3.311050 5.082994 26 O 5.045780 3.925199 2.626544 1.827692 4.285501 27 H 5.969310 4.792235 3.548313 2.646115 5.031671 28 H 5.955094 5.168397 3.806198 3.461569 5.797942 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.306343 2.479428 0.000000 14 O 6.039030 4.771339 2.395989 0.000000 15 C 7.355707 6.861637 4.882530 2.873331 0.000000 16 C 7.136857 6.743289 5.009665 3.469174 1.398981 17 C 8.321513 7.866989 6.123846 4.568239 2.416283 18 C 9.517683 8.920493 6.950907 5.068229 2.781656 19 C 9.705557 9.028662 6.875378 4.694532 2.429766 20 C 8.691445 8.059723 5.903025 3.636831 1.392273 21 H 9.060451 8.402641 6.191509 3.833872 2.144822 22 H 10.646721 9.816704 7.558196 5.317356 3.398059 23 H 10.446140 9.828553 7.886393 6.064579 3.870248 24 H 8.427472 8.058011 6.540151 5.298871 3.402470 25 H 6.191176 5.970356 4.544119 3.509506 2.155090 26 O 6.025551 6.241592 4.880680 3.587957 2.425713 27 H 6.922824 7.205356 5.785630 4.273110 2.526017 28 H 7.016790 6.543025 4.585746 2.595211 2.148757 16 17 18 19 20 16 C 0.000000 17 C 1.390989 0.000000 18 C 2.408031 1.393722 0.000000 19 C 2.812085 2.441462 1.409470 0.000000 20 C 2.417352 2.790977 2.410056 1.399972 0.000000 21 H 3.398650 3.879521 3.403879 2.161557 1.090387 22 H 3.845645 3.358481 2.114147 1.089715 2.187777 23 H 3.393997 2.152794 1.088644 2.159385 3.395873 24 H 2.151841 1.087580 2.157300 3.426029 3.878554 25 H 1.089143 2.158179 3.399517 3.901158 3.400516 26 O 3.004924 4.275690 4.947886 4.643934 3.475644 27 H 3.193880 4.275783 4.764880 4.370135 3.281493 28 H 3.414108 4.564003 4.789860 4.004923 2.606764 21 22 23 24 25 21 H 0.000000 22 H 2.572532 0.000000 23 H 4.304036 2.432376 0.000000 24 H 4.966902 4.246092 2.482811 0.000000 25 H 4.290130 4.929853 4.299100 2.487120 0.000000 26 O 3.685682 5.615217 5.995215 4.991039 2.892234 27 H 3.417660 5.319530 5.766782 5.041710 3.309890 28 H 2.337357 4.708152 5.858683 5.524322 3.757062 26 27 28 26 O 0.000000 27 H 0.964070 0.000000 28 H 2.086389 2.320169 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.611733 0.297176 -1.183960 2 6 0 0.454840 -0.699339 -0.709002 3 6 0 1.790023 -0.296605 -0.220313 4 6 0 2.653540 -1.323644 0.187670 5 6 0 3.923524 -1.017688 0.657271 6 6 0 4.347081 0.312057 0.725234 7 6 0 3.486799 1.331035 0.318615 8 6 0 2.210073 1.036331 -0.154021 9 1 0 1.549809 1.838002 -0.470657 10 1 0 3.807445 2.369188 0.366596 11 1 0 5.342591 0.550617 1.092832 12 1 0 4.585477 -1.821543 0.971235 13 1 0 2.314980 -2.356815 0.131060 14 8 0 0.140007 -1.892469 -0.760365 15 6 0 -1.857603 0.132155 -0.352342 16 6 0 -1.791647 0.369662 1.024752 17 6 0 -2.945078 0.298628 1.798962 18 6 0 -4.155169 -0.054661 1.204546 19 6 0 -4.240819 -0.308393 -0.179249 20 6 0 -3.073414 -0.199349 -0.944230 21 1 0 -3.119124 -0.320081 -2.026948 22 1 0 -5.082330 -0.931511 -0.481018 23 1 0 -5.057524 -0.116057 1.810461 24 1 0 -2.895723 0.495224 2.867486 25 1 0 -0.836021 0.626728 1.479646 26 8 0 -0.145944 1.664909 -1.130141 27 1 0 -0.888811 2.200224 -1.431830 28 1 0 -0.815776 0.022315 -2.228425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3180586 0.2827754 0.2777769 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1001.7629177753 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981500 0.191411 0.004341 -0.001229 Ang= 22.08 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) = -686.838589732 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0021 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10384824D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1119290168 words. Actual scratch disk usage= 1102553400 words. GetIJB would need an additional 55095432 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055102226D+00 E2= -0.2894163801D+00 alpha-beta T2 = 0.5403237282D+00 E2= -0.1551756409D+01 beta-beta T2 = 0.1055102226D+00 E2= -0.2894163801D+00 ANorm= 0.1323383608D+01 E2 = -0.2130589169D+01 EUMP2 = -0.68896917890120D+03 IDoAtm=1111111111111111111111111111 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=3.60D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=2.44D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.77D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.42D-04 Max=1.08D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.38D-05 Max=3.02D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.63D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.31D-06 Max=6.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=2.52D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.00D-07 Max=9.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=4.44D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.87D-08 Max=1.31D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.02D-09 Max=2.18D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.28D-09 Max=6.33D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.47D-10 Max=2.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.56D-10 Max=5.80D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.36D-11 Max=2.26D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.63D-11 Max=9.76D-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 0.005279202 0.000657086 -0.001941693 2 6 -0.005084206 -0.000712532 0.001046364 3 6 0.001585990 0.000838622 -0.001099327 4 6 -0.002567194 0.000032379 0.003023015 5 6 -0.000015757 -0.000028076 0.002647525 6 6 0.002118189 -0.000043233 0.000922413 7 6 0.001673770 -0.000010093 0.002241954 8 6 0.010495369 0.000207786 -0.001019828 9 1 0.002360165 -0.000098671 0.010468045 10 1 0.000347433 0.000001936 0.000697720 11 1 -0.000005840 -0.000005012 0.000249221 12 1 0.000774196 -0.000004672 0.000060801 13 1 0.001222460 0.000004974 -0.001847382 14 8 -0.000167493 -0.000489286 -0.004479220 15 6 0.004701236 -0.002055655 -0.003031433 16 6 0.002843186 0.000731996 0.001789694 17 6 0.003642980 0.000621306 -0.002581588 18 6 -0.004997716 -0.003808226 -0.005481567 19 6 -0.001643394 0.017150784 0.026408102 20 6 -0.005462459 -0.004317981 -0.007312685 21 1 -0.003562037 0.000534605 0.004490038 22 1 0.005520243 -0.008624007 -0.017337038 23 1 -0.001333928 -0.000182058 0.002776442 24 1 -0.000151852 -0.000086842 -0.000044690 25 1 -0.000307365 -0.000103553 0.000171230 26 8 -0.014143430 -0.001419057 0.000942548 27 1 -0.001348097 0.001321443 -0.011448080 28 1 -0.001773651 -0.000113965 -0.000310581 ------------------------------------------------------------------- Cartesian Forces: Max 0.026408102 RMS 0.005317547 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 0.051902169 RMS 0.008020026 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-02 DEPred=-1.76D-02 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6606D+00 Trust test= 7.75D-01 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00572 0.01279 0.01513 0.01762 Eigenvalues --- 0.01925 0.02586 0.02737 0.02804 0.02819 Eigenvalues --- 0.02821 0.02826 0.02835 0.02840 0.02843 Eigenvalues --- 0.02854 0.02857 0.02857 0.02860 0.02862 Eigenvalues --- 0.02865 0.02868 0.03026 0.05815 0.06459 Eigenvalues --- 0.07928 0.12203 0.15962 0.15988 0.15993 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16009 Eigenvalues --- 0.16034 0.16307 0.18507 0.19494 0.20617 Eigenvalues --- 0.21996 0.22003 0.22011 0.22324 0.23490 Eigenvalues --- 0.23714 0.24974 0.25026 0.28928 0.29393 Eigenvalues --- 0.30943 0.31874 0.33130 0.33223 0.33236 Eigenvalues --- 0.33248 0.33253 0.33281 0.33336 0.33354 Eigenvalues --- 0.33386 0.33663 0.43446 0.46566 0.50225 Eigenvalues --- 0.50352 0.50468 0.50618 0.55723 0.56108 Eigenvalues --- 0.56367 0.56492 0.56614 0.56748 0.56888 Eigenvalues --- 0.61231 0.71984 0.98503 RFO step: Lambda=-2.68651066D-02 EMin= 3.26377596D-03 Quartic linear search produced a step of -0.03643. Iteration 1 RMS(Cart)= 0.16185653 RMS(Int)= 0.01154354 Iteration 2 RMS(Cart)= 0.01330894 RMS(Int)= 0.00272155 Iteration 3 RMS(Cart)= 0.00021495 RMS(Int)= 0.00271135 Iteration 4 RMS(Cart)= 0.00000180 RMS(Int)= 0.00271135 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00271135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90072 0.01300 0.00105 0.01649 0.01754 2.91826 R2 2.84779 0.00030 0.00021 -0.00240 -0.00219 2.84561 R3 2.73230 -0.01024 0.00059 -0.02667 -0.02609 2.70622 R4 2.07706 0.00106 0.00004 -0.00121 -0.00117 2.07589 R5 2.79253 0.02399 0.00151 0.03179 0.03330 2.82583 R6 2.33388 -0.00183 0.00042 -0.00660 -0.00618 2.32770 R7 2.65028 0.00586 0.00091 -0.00021 0.00070 2.65098 R8 2.64397 0.01170 0.00058 0.00932 0.00990 2.65387 R9 2.62325 0.00256 0.00029 0.00011 0.00040 2.62365 R10 2.05735 -0.00185 -0.00044 0.00012 -0.00032 2.05703 R11 2.64038 -0.00158 -0.00005 0.00059 0.00054 2.64092 R12 2.05532 -0.00003 0.00004 -0.00217 -0.00213 2.05319 R13 2.63462 -0.00099 -0.00005 0.00094 0.00089 2.63551 R14 2.05545 0.00014 0.00008 -0.00258 -0.00251 2.05294 R15 2.63226 0.00541 0.00025 0.00517 0.00542 2.63768 R16 2.05527 0.00003 0.00004 -0.00204 -0.00200 2.05327 R17 2.05180 -0.01012 0.00003 -0.01810 -0.01807 2.03373 R18 2.64369 0.00233 0.00016 0.00393 0.00280 2.64649 R19 2.63101 0.00383 0.00023 0.00289 0.00316 2.63418 R20 2.62859 0.00242 0.00003 0.00630 0.00487 2.63346 R21 2.05818 -0.00016 0.00007 -0.00292 -0.00285 2.05534 R22 2.63375 0.00342 0.00037 -0.00026 0.00013 2.63388 R23 2.05523 -0.00014 0.00010 -0.00378 -0.00368 2.05155 R24 2.66351 -0.00578 0.00091 -0.01927 -0.01702 2.64649 R25 2.05724 -0.00054 0.00002 -0.00226 -0.00225 2.05499 R26 2.64556 -0.00010 0.00025 -0.00050 0.00110 2.64666 R27 2.05926 -0.00109 0.00050 -0.01472 -0.01421 2.04505 R28 2.06053 -0.00060 0.00011 -0.00438 -0.00427 2.05626 R29 1.82183 0.01156 0.00167 -0.05055 -0.04888 1.77295 A1 1.90986 -0.00930 -0.00073 -0.01755 -0.01903 1.89083 A2 1.95924 0.02199 0.00123 0.06603 0.06734 2.02658 A3 1.83452 -0.00377 0.00050 -0.03898 -0.03929 1.79522 A4 1.92770 -0.00760 -0.00079 -0.00351 -0.00444 1.92326 A5 1.92148 0.00269 0.00088 -0.02059 -0.02055 1.90093 A6 1.90894 -0.00380 -0.00100 0.01211 0.01150 1.92044 A7 2.15700 0.05190 0.00276 0.09444 0.09720 2.25420 A8 2.02325 -0.03072 -0.00404 -0.02731 -0.03136 1.99190 A9 2.10292 -0.02118 0.00128 -0.06712 -0.06584 2.03708 A10 2.04085 -0.02564 0.00097 -0.06942 -0.06844 1.97241 A11 2.14906 0.03678 0.00082 0.07222 0.07304 2.22210 A12 2.09327 -0.01114 -0.00179 -0.00280 -0.00460 2.08868 A13 2.09474 0.00727 0.00093 0.00648 0.00741 2.10215 A14 2.08100 -0.00490 0.00041 -0.01976 -0.01935 2.06165 A15 2.10744 -0.00238 -0.00134 0.01329 0.01195 2.11939 A16 2.09850 0.00038 0.00015 -0.00178 -0.00163 2.09687 A17 2.08468 0.00061 0.00001 0.00080 0.00082 2.08549 A18 2.10001 -0.00099 -0.00016 0.00098 0.00082 2.10083 A19 2.08787 -0.00156 -0.00047 -0.00228 -0.00275 2.08512 A20 2.09742 0.00057 0.00030 0.00013 0.00043 2.09786 A21 2.09789 0.00099 0.00017 0.00215 0.00232 2.10021 A22 2.10587 0.00295 0.00016 0.00626 0.00642 2.11229 A23 2.09771 -0.00227 -0.00015 -0.00230 -0.00245 2.09526 A24 2.07961 -0.00067 -0.00001 -0.00396 -0.00397 2.07564 A25 2.08612 0.00209 0.00102 -0.00588 -0.00485 2.08127 A26 2.10253 0.00263 0.00056 -0.00194 -0.00138 2.10115 A27 2.09453 -0.00472 -0.00158 0.00782 0.00623 2.10076 A28 2.07789 -0.00010 0.00004 -0.00145 -0.00143 2.07646 A29 2.10996 0.00113 -0.00008 0.00324 0.00302 2.11298 A30 2.09447 -0.00103 0.00005 -0.00194 -0.00169 2.09278 A31 2.09453 -0.00089 0.00001 -0.00128 -0.00242 2.09211 A32 2.08583 0.00034 0.00022 -0.00537 -0.00459 2.08124 A33 2.10267 0.00055 -0.00022 0.00656 0.00690 2.10958 A34 2.08923 0.00074 -0.00019 0.00649 0.00669 2.09593 A35 2.09437 -0.00027 -0.00002 0.00021 0.00005 2.09441 A36 2.09930 -0.00047 0.00022 -0.00679 -0.00677 2.09253 A37 2.11428 -0.00137 0.00053 -0.01586 -0.01249 2.10179 A38 2.09046 0.00037 -0.00033 0.00854 0.00642 2.09688 A39 2.07821 0.00099 -0.00019 0.00684 0.00526 2.08347 A40 2.06210 0.00359 -0.00086 0.02472 0.01852 2.08062 A41 2.00617 0.00665 -0.00521 0.14232 0.12764 2.13381 A42 2.13787 -0.00696 0.00186 -0.06844 -0.08062 2.05725 A43 2.11115 -0.00105 0.00047 -0.01244 -0.00896 2.10219 A44 2.07728 0.00080 -0.00008 0.00289 0.00164 2.07892 A45 2.09324 0.00024 -0.00036 0.00870 0.00657 2.09981 A46 1.83939 0.00011 -0.00185 0.03352 0.03167 1.87106 D1 -2.12034 0.00038 -0.00051 0.00800 0.00780 -2.11253 D2 1.02678 -0.00011 -0.00027 0.00721 0.00725 1.03404 D3 0.02640 -0.00093 -0.00122 0.03624 0.03533 0.06172 D4 -3.10967 -0.00142 -0.00098 0.03545 0.03478 -3.07489 D5 2.09987 0.00389 -0.00144 0.06204 0.05997 2.15984 D6 -1.03619 0.00340 -0.00120 0.06125 0.05942 -0.97677 D7 1.07988 0.00866 -0.00078 0.06478 0.06300 1.14288 D8 -2.10633 0.00868 -0.00062 0.06074 0.06056 -2.04577 D9 -1.08547 -0.00758 -0.00130 -0.00424 -0.00610 -1.09156 D10 2.01151 -0.00756 -0.00114 -0.00828 -0.00855 2.00297 D11 3.08780 0.00034 -0.00010 -0.00364 -0.00434 3.08346 D12 -0.09841 0.00036 0.00005 -0.00768 -0.00679 -0.10520 D13 -3.12589 0.00327 -0.00018 0.01165 0.01155 -3.11434 D14 -0.98923 0.00122 -0.00085 0.03283 0.03241 -0.95682 D15 1.12815 -0.00275 -0.00088 0.01286 0.01146 1.13961 D16 3.13465 -0.00016 0.00012 -0.00112 -0.00101 3.13364 D17 -0.00799 -0.00003 0.00010 0.00185 0.00195 -0.00604 D18 -0.01271 0.00034 -0.00017 -0.00015 -0.00033 -0.01304 D19 3.12783 0.00046 -0.00019 0.00282 0.00263 3.13046 D20 3.14103 0.00009 -0.00001 0.00146 0.00133 -3.14083 D21 -0.00081 0.00009 -0.00001 0.00133 0.00121 0.00040 D22 0.00045 -0.00006 0.00001 -0.00146 -0.00143 -0.00098 D23 -3.14139 -0.00006 0.00000 -0.00159 -0.00155 3.14024 D24 -3.14066 -0.00007 0.00001 -0.00168 -0.00177 3.14075 D25 -0.00240 -0.00010 0.00003 -0.00211 -0.00216 -0.00456 D26 -0.00015 0.00005 -0.00001 0.00134 0.00133 0.00118 D27 3.13811 0.00002 0.00001 0.00091 0.00094 3.13905 D28 -0.00039 0.00003 0.00000 0.00067 0.00064 0.00025 D29 3.14157 0.00001 0.00000 0.00024 0.00023 -3.14138 D30 3.14145 0.00003 0.00000 0.00081 0.00077 -3.14096 D31 0.00023 0.00001 0.00000 0.00038 0.00036 0.00059 D32 0.00003 0.00001 0.00000 0.00022 0.00024 0.00027 D33 -3.14100 -0.00001 0.00000 -0.00023 -0.00022 -3.14122 D34 3.14125 0.00003 0.00000 0.00066 0.00065 -3.14128 D35 0.00023 0.00001 0.00000 0.00020 0.00019 0.00042 D36 0.00027 -0.00002 0.00000 -0.00033 -0.00033 -0.00005 D37 -3.14041 -0.00002 0.00000 -0.00044 -0.00046 -3.14087 D38 3.14130 0.00000 0.00000 0.00012 0.00013 3.14143 D39 0.00062 0.00000 0.00000 0.00001 0.00000 0.00062 D40 -0.00021 -0.00001 0.00001 -0.00045 -0.00046 -0.00067 D41 -3.13849 0.00001 -0.00002 0.00000 -0.00006 -3.13855 D42 3.14048 -0.00001 0.00001 -0.00034 -0.00033 3.14015 D43 0.00220 0.00001 -0.00002 0.00011 0.00007 0.00228 D44 3.07690 -0.00015 0.00070 -0.01936 -0.01804 3.05887 D45 -0.04606 -0.00009 0.00056 -0.01391 -0.01275 -0.05881 D46 -0.02048 -0.00023 0.00055 -0.01549 -0.01574 -0.03622 D47 3.13974 -0.00017 0.00041 -0.01005 -0.01045 3.12929 D48 -3.10331 0.00019 -0.00058 0.01663 0.01645 -3.08686 D49 -0.02092 -0.00012 0.00023 0.00037 0.00355 -0.01737 D50 -0.00675 0.00024 -0.00043 0.01257 0.01398 0.00724 D51 3.07564 -0.00007 0.00039 -0.00369 0.00109 3.07673 D52 0.03837 0.00032 -0.00059 0.01401 0.01210 0.05048 D53 -3.12855 0.00010 -0.00030 0.00986 0.01070 -3.11785 D54 -3.12203 0.00025 -0.00045 0.00838 0.00660 -3.11543 D55 -0.00578 0.00004 -0.00015 0.00423 0.00520 -0.00058 D56 -0.02969 -0.00037 0.00050 -0.00903 -0.00616 -0.03585 D57 3.13561 0.00016 -0.00032 0.01487 0.01936 -3.12822 D58 3.13731 -0.00016 0.00021 -0.00497 -0.00486 3.13245 D59 0.01942 0.00037 -0.00061 0.01893 0.02066 0.04008 D60 0.00283 0.00030 -0.00036 0.00557 0.00394 0.00677 D61 2.74371 0.00672 -0.00731 0.23266 0.23871 2.98242 D62 3.12088 -0.00023 0.00046 -0.01814 -0.02136 3.09952 D63 -0.42143 0.00619 -0.00650 0.20895 0.21341 -0.20801 D64 0.01540 -0.00024 0.00032 -0.00737 -0.00793 0.00748 D65 -3.06645 0.00006 -0.00051 0.00924 0.00530 -3.06115 D66 -2.69349 -0.01072 0.01058 -0.30567 -0.28194 -2.97544 D67 0.50784 -0.01042 0.00976 -0.28906 -0.26872 0.23912 Item Value Threshold Converged? Maximum Force 0.051902 0.000450 NO RMS Force 0.008020 0.000300 NO Maximum Displacement 0.543356 0.001800 NO RMS Displacement 0.161677 0.001200 NO Predicted change in Energy=-1.792214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012296 0.014596 -0.185755 2 6 0 0.111252 -0.003561 1.353465 3 6 0 1.342601 -0.020682 2.201759 4 6 0 1.061650 -0.024236 3.576174 5 6 0 2.093398 -0.038703 4.505083 6 6 0 3.423499 -0.049561 4.076408 7 6 0 3.704118 -0.045414 2.710285 8 6 0 2.677274 -0.030654 1.764963 9 1 0 2.905921 -0.030414 0.713329 10 1 0 4.734809 -0.054452 2.366528 11 1 0 4.231532 -0.061237 4.802455 12 1 0 1.858100 -0.041462 5.565798 13 1 0 0.018379 -0.015010 3.886660 14 8 0 -0.969020 -0.009243 1.945264 15 6 0 -0.777351 1.248595 -0.585083 16 6 0 -0.209221 2.506074 -0.345776 17 6 0 -0.854416 3.656237 -0.796198 18 6 0 -2.091904 3.560353 -1.430297 19 6 0 -2.676736 2.308473 -1.658491 20 6 0 -2.007098 1.153741 -1.234552 21 1 0 -2.407819 0.169469 -1.468335 22 1 0 -3.693241 2.202024 -2.014203 23 1 0 -2.590379 4.456098 -1.793233 24 1 0 -0.405016 4.630630 -0.631280 25 1 0 0.745197 2.568118 0.172098 26 8 0 1.216078 -0.063968 -0.917702 27 1 0 0.999217 -0.018999 -1.829390 28 1 0 -0.630377 -0.869844 -0.391851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544277 0.000000 3 C 2.745399 1.495365 0.000000 4 C 3.912414 2.417462 1.402841 0.000000 5 C 5.142057 3.723283 2.422668 1.388375 0.000000 6 C 5.474928 4.288066 2.800942 2.414374 1.397515 7 C 4.711940 3.840754 2.415776 2.780799 2.411589 8 C 3.322821 2.598949 1.404366 2.427090 2.801649 9 H 3.053911 2.867171 2.158585 3.405474 3.877842 10 H 5.390169 4.733515 3.396376 3.867332 3.398636 11 H 6.549662 5.373599 3.887311 3.399012 2.158832 12 H 6.048296 4.560336 3.403370 2.143182 1.086503 13 H 4.072638 2.534923 2.143008 1.088531 2.165343 14 O 2.336050 1.231766 2.325836 2.604557 3.991484 15 C 1.505830 2.472949 3.724480 4.724202 5.983989 16 C 2.504366 3.047686 3.909294 4.837279 5.942119 17 C 3.787262 4.352894 5.228227 6.027838 7.102518 18 C 4.294886 5.030379 6.149103 6.918015 8.105473 19 C 3.811832 4.710654 6.039997 6.842425 8.139598 20 C 2.525244 3.539009 4.940444 5.826485 7.153978 21 H 2.721678 3.786584 5.250848 6.125506 7.482381 22 H 4.655901 5.538949 6.933575 7.669259 9.000396 23 H 5.381211 6.090080 7.174250 7.889312 9.044876 24 H 4.654084 5.067689 5.719701 6.443723 7.377464 25 H 2.687439 2.900180 3.343397 4.290475 5.233347 26 O 1.432069 2.526359 3.122326 4.496704 5.493353 27 H 1.930240 3.304435 4.045749 5.405928 6.428310 28 H 1.098515 2.084848 3.367571 4.395820 5.664778 6 7 8 9 10 6 C 0.000000 7 C 1.394653 0.000000 8 C 2.428989 1.395801 0.000000 9 H 3.402727 2.150622 1.076203 0.000000 10 H 2.154820 1.086543 2.143804 2.465456 0.000000 11 H 1.086369 2.157682 3.412186 4.298737 2.487383 12 H 2.160745 3.400257 3.888124 4.964323 4.302436 13 H 3.410577 3.869037 3.401700 4.290473 4.955509 14 O 4.882379 4.735481 3.650812 4.066114 5.719544 15 C 6.407952 5.711171 4.369626 4.109530 6.387006 16 C 6.267666 5.582456 4.384297 4.154466 6.193248 17 C 7.468318 6.839435 5.711877 5.478157 7.416973 18 C 8.589235 7.983724 6.771269 6.516671 8.607364 19 C 8.698406 8.083458 6.771778 6.500922 8.758721 20 C 7.690619 7.043983 5.687110 5.416108 7.738270 21 H 8.049623 7.406944 6.029299 5.747648 8.110084 22 H 9.633959 9.060501 7.736305 7.481454 9.762916 23 H 9.535218 8.953546 7.780738 7.524691 9.555473 24 H 7.663161 7.065156 6.080301 5.873297 7.573286 25 H 5.410100 4.693417 3.608845 3.422577 5.254561 26 O 5.460225 4.399202 3.054979 2.348821 4.813286 27 H 6.384084 5.284491 3.966786 3.178219 5.617974 28 H 6.088688 5.393587 4.036910 3.798878 6.087590 11 12 13 14 15 11 H 0.000000 12 H 2.493243 0.000000 13 H 4.311783 2.490939 0.000000 14 O 5.933969 4.593682 2.178075 0.000000 15 C 7.471956 6.814923 4.714485 2.832233 0.000000 16 C 7.267438 6.760951 4.931651 3.486112 1.400462 17 C 8.428012 7.842557 6.014065 4.578699 2.418109 18 C 9.589002 8.804598 6.745854 5.039572 2.790459 19 C 9.751078 8.847445 6.588696 4.612499 2.425533 20 C 8.765964 7.912839 5.629862 3.541379 1.393946 21 H 9.135482 8.229313 5.881874 3.708738 2.145478 22 H 10.695382 9.659556 7.315158 5.290411 3.384350 23 H 10.509419 9.704244 7.684895 6.045199 3.877470 24 H 8.546150 8.084177 6.494076 5.337144 3.402783 25 H 6.364609 6.094297 4.582443 3.567274 2.152351 26 O 6.466310 6.515249 4.951643 3.601975 2.409817 27 H 7.377738 7.444931 5.799594 4.257002 2.512228 28 H 7.160504 6.509402 4.411041 2.513448 2.132304 16 17 18 19 20 16 C 0.000000 17 C 1.393568 0.000000 18 C 2.414992 1.393791 0.000000 19 C 2.801946 2.425050 1.400465 0.000000 20 C 2.418903 2.789860 2.416048 1.400552 0.000000 21 H 3.399074 3.875872 3.405781 2.164213 1.088128 22 H 3.874854 3.414265 2.179514 1.082195 2.133033 23 H 3.401124 2.155789 1.087456 2.153579 3.399692 24 H 2.152577 1.085634 2.151631 3.407094 3.875483 25 H 1.087637 2.163414 3.406074 3.889485 3.399155 26 O 2.993943 4.259300 4.933680 4.618576 3.460068 27 H 3.168190 4.243914 4.746163 4.354190 3.281323 28 H 3.402399 4.549626 4.779233 3.986686 2.588513 21 22 23 24 25 21 H 0.000000 22 H 2.466082 0.000000 23 H 4.302799 2.519123 0.000000 24 H 4.961234 4.315441 2.481211 0.000000 25 H 4.287896 4.961216 4.307326 2.494466 0.000000 26 O 3.672917 5.517105 5.973832 4.974861 2.887434 27 H 3.431294 5.194830 5.736986 5.002639 3.280802 28 H 2.323422 4.631364 5.845608 5.510293 3.745641 26 27 28 26 O 0.000000 27 H 0.938204 0.000000 28 H 2.082151 2.333674 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.675854 0.628593 -1.107540 2 6 0 0.460260 -0.379327 -0.828016 3 6 0 1.822797 -0.133510 -0.263054 4 6 0 2.585795 -1.304492 -0.142238 5 6 0 3.876518 -1.253747 0.366726 6 6 0 4.426698 -0.032034 0.763924 7 6 0 3.668938 1.132735 0.644891 8 6 0 2.369988 1.097004 0.135270 9 1 0 1.795721 2.002743 0.045458 10 1 0 4.087591 2.087767 0.950210 11 1 0 5.436692 0.008787 1.161974 12 1 0 4.453720 -2.170168 0.453322 13 1 0 2.136408 -2.244525 -0.457344 14 8 0 0.185195 -1.542916 -1.124066 15 6 0 -1.885342 0.211324 -0.313469 16 6 0 -1.826221 0.253389 1.085112 17 6 0 -2.964156 -0.033156 1.836796 18 6 0 -4.142657 -0.419606 1.200835 19 6 0 -4.206782 -0.481866 -0.196775 20 6 0 -3.069838 -0.159007 -0.948220 21 1 0 -3.120120 -0.128607 -2.034761 22 1 0 -5.051821 -0.912919 -0.717588 23 1 0 -5.034653 -0.631368 1.785694 24 1 0 -2.926577 0.020348 2.920459 25 1 0 -0.893227 0.532616 1.569374 26 8 0 -0.372104 2.005776 -0.858692 27 1 0 -1.148256 2.499067 -1.044377 28 1 0 -0.881069 0.475581 -2.175813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2866816 0.2771333 0.2727333 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 995.8232849865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993566 -0.113219 -0.002768 0.000023 Ang= -13.01 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) = -686.849296972 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0021 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10277220D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1114433232 words. Actual scratch disk usage= 1097778384 words. GetIJB would need an additional 55083248 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1050662180D+00 E2= -0.2884627759D+00 alpha-beta T2 = 0.5384141434D+00 E2= -0.1548522022D+01 beta-beta T2 = 0.1050662180D+00 E2= -0.2884627759D+00 ANorm= 0.1322326200D+01 E2 = -0.2125447574D+01 EUMP2 = -0.68897474454547D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=8.06D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.64D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-04 Max=8.60D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.04D-05 Max=2.30D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.37D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-05 Max=2.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.28D-06 Max=5.47D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=2.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.96D-07 Max=9.37D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.57D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.68D-08 Max=1.15D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.41D-08 Max=4.16D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.14D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.33D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.53D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.68D-10 Max=5.98D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=2.28D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.81D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.44D-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 -0.000518360 -0.000687054 -0.001451163 2 6 0.003906475 -0.000485086 0.001415583 3 6 0.001628977 0.001194412 -0.004100812 4 6 0.001190095 -0.000045838 0.005187484 5 6 0.000588375 -0.000044667 0.001067081 6 6 -0.000648249 0.000022939 -0.000198885 7 6 0.001606414 0.000005708 -0.001885793 8 6 -0.005183409 0.000232783 0.003071470 9 1 0.000359049 -0.000075428 -0.006746418 10 1 0.000938017 -0.000007105 0.000350288 11 1 0.000870536 -0.000017545 0.000261584 12 1 0.000612374 -0.000000136 0.000926004 13 1 0.003834017 -0.000030224 0.000512665 14 8 -0.010412383 -0.000624411 -0.009587744 15 6 0.001643173 0.001022632 -0.000267760 16 6 -0.000259400 0.000277782 -0.000987418 17 6 0.002965730 -0.001035139 0.001163833 18 6 -0.008159107 -0.002343754 -0.005565100 19 6 0.005403230 -0.002864611 0.011844642 20 6 0.000381784 0.001715583 -0.003871574 21 1 -0.002987884 -0.000032766 0.003023158 22 1 -0.001250463 0.003756360 -0.008357044 23 1 -0.000534169 0.000723246 0.002091208 24 1 0.000492970 0.001082043 0.000490113 25 1 0.000977752 0.000821687 -0.000278812 26 8 0.014013782 -0.004031223 0.049312731 27 1 -0.010536707 0.003084248 -0.036169925 28 1 -0.000922618 -0.001614439 -0.001249398 ------------------------------------------------------------------- Cartesian Forces: Max 0.049312731 RMS 0.007624921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037731025 RMS 0.006172962 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.57D-03 DEPred=-1.79D-02 R= 3.11D-01 Trust test= 3.11D-01 RLast= 5.82D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00572 0.01256 0.01518 0.01922 Eigenvalues --- 0.02263 0.02586 0.02737 0.02804 0.02820 Eigenvalues --- 0.02821 0.02826 0.02836 0.02840 0.02852 Eigenvalues --- 0.02854 0.02857 0.02860 0.02861 0.02862 Eigenvalues --- 0.02868 0.02869 0.02921 0.05504 0.06878 Eigenvalues --- 0.07688 0.13736 0.15963 0.15983 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.16039 0.16350 0.19021 0.21013 0.21978 Eigenvalues --- 0.21989 0.22010 0.22079 0.23435 0.23695 Eigenvalues --- 0.23907 0.24971 0.25036 0.28911 0.29345 Eigenvalues --- 0.30951 0.31892 0.33175 0.33223 0.33235 Eigenvalues --- 0.33248 0.33254 0.33282 0.33336 0.33357 Eigenvalues --- 0.33395 0.33605 0.43452 0.47840 0.50215 Eigenvalues --- 0.50292 0.50505 0.50629 0.55763 0.56149 Eigenvalues --- 0.56369 0.56520 0.56667 0.56761 0.56887 Eigenvalues --- 0.61222 0.78989 0.98687 RFO step: Lambda=-6.65044476D-03 EMin= 3.28721397D-03 Quartic linear search produced a step of -0.37863. Iteration 1 RMS(Cart)= 0.05956545 RMS(Int)= 0.00146721 Iteration 2 RMS(Cart)= 0.00257779 RMS(Int)= 0.00106149 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00106149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91826 -0.00975 -0.00664 -0.00306 -0.00970 2.90856 R2 2.84561 0.00342 0.00083 0.00625 0.00708 2.85269 R3 2.70622 -0.00368 0.00988 -0.01563 -0.00575 2.70047 R4 2.07589 0.00205 0.00044 0.00492 0.00536 2.08125 R5 2.82583 0.00388 -0.01261 0.02183 0.00922 2.83505 R6 2.32770 0.00453 0.00234 0.00120 0.00354 2.33124 R7 2.65098 0.00608 -0.00027 0.01011 0.00985 2.66083 R8 2.65387 -0.00140 -0.00375 0.00793 0.00420 2.65806 R9 2.62365 0.00305 -0.00015 0.00544 0.00528 2.62893 R10 2.05703 -0.00353 0.00012 -0.00770 -0.00758 2.04945 R11 2.64092 0.00104 -0.00021 0.00058 0.00036 2.64128 R12 2.05319 0.00077 0.00081 0.00097 0.00178 2.05497 R13 2.63551 0.00023 -0.00034 0.00010 -0.00024 2.63527 R14 2.05294 0.00082 0.00095 0.00125 0.00219 2.05513 R15 2.63768 0.00023 -0.00205 0.00476 0.00272 2.64040 R16 2.05327 0.00078 0.00076 0.00107 0.00183 2.05510 R17 2.03373 0.00667 0.00684 -0.00190 0.00494 2.03867 R18 2.64649 0.00135 -0.00106 0.00409 0.00352 2.65001 R19 2.63418 0.00292 -0.00120 0.00658 0.00539 2.63956 R20 2.63346 0.00015 -0.00185 0.00284 0.00151 2.63498 R21 2.05534 0.00077 0.00108 0.00083 0.00190 2.05724 R22 2.63388 0.00373 -0.00005 0.00664 0.00657 2.64045 R23 2.05155 0.00125 0.00139 0.00161 0.00300 2.05455 R24 2.64649 -0.00417 0.00644 -0.00973 -0.00378 2.64271 R25 2.05499 0.00014 0.00085 -0.00074 0.00011 2.05510 R26 2.64666 -0.00072 -0.00042 -0.00056 -0.00147 2.64519 R27 2.04505 0.00355 0.00538 0.00402 0.00940 2.05445 R28 2.05626 0.00048 0.00162 -0.00028 0.00134 2.05760 R29 1.77295 0.03773 0.01851 0.12435 0.14286 1.91581 A1 1.89083 0.00486 0.00720 -0.00650 0.00077 1.89161 A2 2.02658 -0.01529 -0.02550 -0.00746 -0.03300 1.99358 A3 1.79522 0.00374 0.01488 0.00660 0.02174 1.81697 A4 1.92326 0.00632 0.00168 0.00155 0.00307 1.92633 A5 1.90093 -0.00176 0.00778 0.00251 0.01049 1.91142 A6 1.92044 0.00232 -0.00435 0.00400 -0.00038 1.92006 A7 2.25420 -0.03034 -0.03680 0.00884 -0.02800 2.22621 A8 1.99190 -0.00043 0.01187 -0.04240 -0.03056 1.96133 A9 2.03708 0.03077 0.02493 0.03363 0.05852 2.09560 A10 1.97241 0.02497 0.02592 0.01211 0.03802 2.01043 A11 2.22210 -0.02320 -0.02765 0.00509 -0.02258 2.19952 A12 2.08868 -0.00176 0.00174 -0.01720 -0.01544 2.07324 A13 2.10215 -0.00133 -0.00280 0.00901 0.00621 2.10836 A14 2.06165 0.00229 0.00733 -0.00403 0.00329 2.06494 A15 2.11939 -0.00097 -0.00452 -0.00498 -0.00950 2.10988 A16 2.09687 0.00039 0.00062 0.00043 0.00104 2.09790 A17 2.08549 0.00062 -0.00031 0.00450 0.00420 2.08970 A18 2.10083 -0.00102 -0.00031 -0.00494 -0.00524 2.09559 A19 2.08512 0.00060 0.00104 -0.00253 -0.00151 2.08361 A20 2.09786 0.00010 -0.00016 0.00205 0.00190 2.09975 A21 2.10021 -0.00070 -0.00088 0.00048 -0.00038 2.09982 A22 2.11229 -0.00105 -0.00243 0.00036 -0.00208 2.11021 A23 2.09526 -0.00012 0.00093 -0.00438 -0.00346 2.09180 A24 2.07564 0.00117 0.00151 0.00403 0.00553 2.08117 A25 2.08127 0.00315 0.00184 0.00993 0.01178 2.09305 A26 2.10115 -0.00268 0.00052 -0.00259 -0.00207 2.09908 A27 2.10076 -0.00048 -0.00236 -0.00735 -0.00971 2.09105 A28 2.07646 0.00023 0.00054 -0.00045 0.00009 2.07655 A29 2.11298 0.00141 -0.00114 0.00467 0.00356 2.11654 A30 2.09278 -0.00162 0.00064 -0.00392 -0.00336 2.08942 A31 2.09211 0.00025 0.00092 0.00053 0.00185 2.09397 A32 2.08124 0.00072 0.00174 0.00215 0.00367 2.08491 A33 2.10958 -0.00097 -0.00261 -0.00259 -0.00541 2.10416 A34 2.09593 0.00031 -0.00253 0.00291 0.00019 2.09612 A35 2.09441 -0.00029 -0.00002 -0.00175 -0.00170 2.09272 A36 2.09253 -0.00001 0.00256 -0.00108 0.00157 2.09411 A37 2.10179 -0.00120 0.00473 -0.00682 -0.00318 2.09861 A38 2.09688 -0.00022 -0.00243 -0.00033 -0.00210 2.09479 A39 2.08347 0.00142 -0.00199 0.00710 0.00564 2.08911 A40 2.08062 0.00223 -0.00701 0.01001 0.00505 2.08567 A41 2.13381 -0.00560 -0.04833 0.00768 -0.03707 2.09674 A42 2.05725 0.00373 0.03052 -0.00457 0.03138 2.08863 A43 2.10219 0.00005 0.00339 -0.00233 -0.00012 2.10206 A44 2.07892 0.00096 -0.00062 0.00565 0.00542 2.08434 A45 2.09981 -0.00095 -0.00249 -0.00221 -0.00415 2.09566 A46 1.87106 -0.00349 -0.01199 -0.00479 -0.01678 1.85427 D1 -2.11253 0.00102 -0.00295 0.04734 0.04409 -2.06845 D2 1.03404 0.00083 -0.00275 0.03098 0.02824 1.06228 D3 0.06172 0.00215 -0.01338 0.03854 0.02505 0.08678 D4 -3.07489 0.00196 -0.01317 0.02218 0.00921 -3.06568 D5 2.15984 -0.00075 -0.02271 0.04403 0.02128 2.18112 D6 -0.97677 -0.00094 -0.02250 0.02767 0.00543 -0.97134 D7 1.14288 -0.00540 -0.02386 0.01675 -0.00679 1.13609 D8 -2.04577 -0.00521 -0.02293 0.02410 0.00095 -2.04482 D9 -1.09156 0.00616 0.00231 0.02992 0.03249 -1.05907 D10 2.00297 0.00635 0.00324 0.03727 0.04023 2.04320 D11 3.08346 0.00051 0.00164 0.02244 0.02431 3.10776 D12 -0.10520 0.00070 0.00257 0.02979 0.03204 -0.07315 D13 -3.11434 -0.00053 -0.00437 0.02763 0.02320 -3.09114 D14 -0.95682 -0.00043 -0.01227 0.01440 0.00206 -0.95476 D15 1.13961 0.00288 -0.00434 0.02105 0.01684 1.15645 D16 3.13364 -0.00006 0.00038 -0.00688 -0.00671 3.12693 D17 -0.00604 -0.00003 -0.00074 -0.00576 -0.00672 -0.01276 D18 -0.01304 0.00005 0.00012 0.00965 0.00999 -0.00305 D19 3.13046 0.00008 -0.00100 0.01077 0.00998 3.14044 D20 -3.14083 0.00005 -0.00050 0.00063 0.00018 -3.14065 D21 0.00040 0.00004 -0.00046 0.00063 0.00021 0.00061 D22 -0.00098 -0.00001 0.00054 -0.00037 0.00017 -0.00082 D23 3.14024 -0.00002 0.00059 -0.00038 0.00020 3.14044 D24 3.14075 -0.00001 0.00067 -0.00092 -0.00021 3.14054 D25 -0.00456 -0.00004 0.00082 -0.00169 -0.00084 -0.00540 D26 0.00118 0.00000 -0.00051 0.00024 -0.00027 0.00092 D27 3.13905 -0.00003 -0.00036 -0.00053 -0.00089 3.13816 D28 0.00025 0.00002 -0.00024 0.00029 0.00005 0.00031 D29 -3.14138 0.00000 -0.00009 0.00004 -0.00005 -3.14143 D30 -3.14096 0.00003 -0.00029 0.00030 0.00002 -3.14094 D31 0.00059 0.00001 -0.00014 0.00004 -0.00009 0.00050 D32 0.00027 -0.00001 -0.00009 -0.00006 -0.00016 0.00011 D33 -3.14122 0.00000 0.00008 -0.00001 0.00007 -3.14115 D34 -3.14128 0.00001 -0.00025 0.00019 -0.00005 -3.14134 D35 0.00042 0.00001 -0.00007 0.00024 0.00018 0.00059 D36 -0.00005 0.00000 0.00012 -0.00007 0.00005 0.00000 D37 -3.14087 0.00001 0.00017 0.00009 0.00026 -3.14060 D38 3.14143 -0.00001 -0.00005 -0.00012 -0.00018 3.14125 D39 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D40 -0.00067 0.00000 0.00018 -0.00003 0.00015 -0.00052 D41 -3.13855 0.00004 0.00002 0.00073 0.00076 -3.13778 D42 3.14015 -0.00001 0.00013 -0.00019 -0.00006 3.14009 D43 0.00228 0.00003 -0.00003 0.00057 0.00055 0.00283 D44 3.05887 0.00075 0.00683 0.01324 0.01984 3.07871 D45 -0.05881 0.00048 0.00483 0.00921 0.01378 -0.04502 D46 -0.03622 0.00049 0.00596 0.00574 0.01204 -0.02418 D47 3.12929 0.00021 0.00396 0.00171 0.00598 3.13527 D48 -3.08686 -0.00009 -0.00623 -0.00330 -0.00970 -3.09656 D49 -0.01737 0.00090 -0.00134 0.01414 0.01169 -0.00567 D50 0.00724 0.00015 -0.00529 0.00422 -0.00181 0.00542 D51 3.07673 0.00114 -0.00041 0.02166 0.01958 3.09631 D52 0.05048 -0.00066 -0.00458 -0.00966 -0.01374 0.03674 D53 -3.11785 -0.00043 -0.00405 -0.00623 -0.01076 -3.12861 D54 -3.11543 -0.00036 -0.00250 -0.00549 -0.00748 -3.12291 D55 -0.00058 -0.00013 -0.00197 -0.00207 -0.00450 -0.00507 D56 -0.03585 0.00024 0.00233 0.00394 0.00529 -0.03056 D57 -3.12822 0.00013 -0.00733 0.00485 -0.00439 -3.13261 D58 3.13245 0.00001 0.00184 0.00052 0.00236 3.13481 D59 0.04008 -0.00009 -0.00782 0.00144 -0.00732 0.03276 D60 0.00677 0.00039 -0.00149 0.00584 0.00494 0.01171 D61 2.98242 0.00334 -0.09039 0.09930 0.00353 2.98595 D62 3.09952 0.00045 0.00809 0.00473 0.01437 3.11389 D63 -0.20801 0.00340 -0.08080 0.09819 0.01296 -0.19505 D64 0.00748 -0.00059 0.00300 -0.00996 -0.00668 0.00080 D65 -3.06115 -0.00167 -0.00201 -0.02794 -0.02860 -3.08976 D66 -2.97544 -0.00254 0.10675 -0.10042 0.00120 -2.97423 D67 0.23912 -0.00361 0.10175 -0.11840 -0.02072 0.21840 Item Value Threshold Converged? Maximum Force 0.037731 0.000450 NO RMS Force 0.006173 0.000300 NO Maximum Displacement 0.182756 0.001800 NO RMS Displacement 0.060422 0.001200 NO Predicted change in Energy=-6.045095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035648 -0.023555 -0.163842 2 6 0 0.047788 -0.047147 1.372855 3 6 0 1.284650 -0.031370 2.221768 4 6 0 1.057894 -0.041328 3.611406 5 6 0 2.122363 -0.027379 4.506986 6 6 0 3.437824 -0.002793 4.035240 7 6 0 3.671595 0.007717 2.660491 8 6 0 2.610197 -0.005988 1.751909 9 1 0 2.811441 -0.001095 0.692040 10 1 0 4.692086 0.025902 2.285062 11 1 0 4.271260 0.007721 4.733807 12 1 0 1.927242 -0.035541 5.576751 13 1 0 0.032869 -0.059815 3.965194 14 8 0 -1.065726 -0.070529 1.903328 15 6 0 -0.774542 1.224867 -0.581338 16 6 0 -0.198457 2.475759 -0.316927 17 6 0 -0.826060 3.639439 -0.759906 18 6 0 -2.050567 3.564079 -1.428676 19 6 0 -2.635233 2.320791 -1.689626 20 6 0 -1.991410 1.153250 -1.263353 21 1 0 -2.413426 0.178694 -1.503571 22 1 0 -3.649369 2.265172 -2.077404 23 1 0 -2.534890 4.471806 -1.781021 24 1 0 -0.372224 4.607954 -0.564805 25 1 0 0.747109 2.526937 0.220132 26 8 0 1.231305 -0.094943 -0.820992 27 1 0 1.040221 -0.021932 -1.813943 28 1 0 -0.640142 -0.909704 -0.413442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539142 0.000000 3 C 2.726607 1.500243 0.000000 4 C 3.930477 2.455903 1.408052 0.000000 5 C 5.145256 3.758594 2.433927 1.391169 0.000000 6 C 5.449562 4.310754 2.815254 2.417682 1.397708 7 C 4.660631 3.846165 2.427244 2.781740 2.410580 8 C 3.266635 2.590620 1.406587 2.422524 2.798015 9 H 2.973038 2.846648 2.161499 3.405767 3.876769 10 H 5.324570 4.733599 3.408505 3.869246 3.397538 11 H 6.522071 5.397844 3.902782 3.404102 2.161120 12 H 6.066918 4.604913 3.415970 2.149042 1.087445 13 H 4.129764 2.592413 2.146461 1.084520 2.158836 14 O 2.310078 1.233638 2.372173 2.725462 4.116407 15 C 1.509578 2.472472 3.698082 4.747650 5.987589 16 C 2.509285 3.046482 3.863972 4.831764 5.909488 17 C 3.794412 4.347780 5.178833 6.017116 7.062499 18 C 4.304744 5.029178 6.113647 6.932815 8.095925 19 C 3.818615 4.710045 6.016407 6.878935 8.157612 20 C 2.533535 3.542440 4.927674 5.872696 7.184277 21 H 2.736714 3.792414 5.253384 6.185585 7.532771 22 H 4.686040 5.560583 6.935527 7.735686 9.051126 23 H 5.391636 6.085893 7.133709 7.896502 9.026167 24 H 4.661001 5.059733 5.659819 6.411069 7.309743 25 H 2.695395 2.905809 3.292481 4.265362 5.176192 26 O 1.429025 2.493183 3.043892 4.436113 5.402397 27 H 1.969855 3.337850 4.043118 5.425413 6.412894 28 H 1.101350 2.099550 3.379442 4.453853 5.711439 6 7 8 9 10 6 C 0.000000 7 C 1.394523 0.000000 8 C 2.428699 1.397238 0.000000 9 H 3.401374 2.148195 1.078817 0.000000 10 H 2.153398 1.087511 2.149310 2.464807 0.000000 11 H 1.087531 2.158296 3.413361 4.297329 2.484709 12 H 2.158515 3.398414 3.885449 4.964212 4.299228 13 H 3.406152 3.866153 3.397667 4.293885 4.953635 14 O 4.983131 4.798086 3.679606 4.062569 5.771258 15 C 6.368985 5.635516 4.291329 3.997968 6.287908 16 C 6.189274 5.471156 4.281085 4.026450 6.057191 17 C 7.378345 6.716949 5.604124 5.347246 7.264944 18 C 8.526394 7.881125 6.677142 6.391168 8.471949 19 C 8.663438 8.003119 6.691233 6.381986 8.646055 20 C 7.673859 6.984155 5.622315 5.312575 7.650574 21 H 8.059062 7.375372 5.989077 5.670296 8.053905 22 H 9.629973 9.007789 7.681404 7.385651 9.676017 23 H 9.461724 8.841694 7.681415 7.396358 9.408946 24 H 7.545586 6.922224 5.962421 5.740968 7.400283 25 H 5.309852 4.566665 3.497591 3.297742 5.107049 26 O 5.334811 4.252796 2.920458 2.189726 4.651793 27 H 6.321536 5.190912 3.896201 3.068812 5.490014 28 H 6.102709 5.374179 4.008759 3.736453 6.048961 11 12 13 14 15 11 H 0.000000 12 H 2.491354 0.000000 13 H 4.308049 2.487239 0.000000 14 O 6.041619 4.738472 2.336304 0.000000 15 C 7.429155 6.841808 4.793045 2.817163 0.000000 16 C 7.181887 6.749865 4.981888 3.487875 1.402326 17 C 8.327840 7.825559 6.062079 4.573195 2.421714 18 C 9.517846 8.823619 6.824013 5.028175 2.796093 19 C 9.711356 8.897681 6.690519 4.592503 2.427246 20 C 8.746383 7.972207 5.736457 3.518863 1.396796 21 H 9.144350 8.307723 5.995718 3.672243 2.151959 22 H 10.687612 9.745664 7.448318 5.289323 3.403686 23 H 10.425675 9.714093 7.755511 6.030396 3.883384 24 H 8.414237 8.035441 6.517136 5.334869 3.406965 25 H 6.256145 6.054120 4.607267 3.586969 2.157120 26 O 6.333061 6.435757 4.934071 3.563547 2.413039 27 H 7.301612 7.443746 5.866398 4.272643 2.523329 28 H 7.173403 6.575563 4.510843 2.500552 2.145377 16 17 18 19 20 16 C 0.000000 17 C 1.394369 0.000000 18 C 2.418830 1.397266 0.000000 19 C 2.801106 2.424113 1.398462 0.000000 20 C 2.420626 2.791529 2.417215 1.399774 0.000000 21 H 3.404514 3.879371 3.405600 2.161572 1.088835 22 H 3.879745 3.405215 2.159670 1.087169 2.155893 23 H 3.403923 2.157687 1.087512 2.155293 3.402375 24 H 2.153577 1.087223 2.157031 3.408453 3.878751 25 H 1.088645 2.161711 3.408992 3.889719 3.404002 26 O 2.984427 4.264046 4.952616 4.641165 3.484187 27 H 3.164465 4.242598 4.749830 4.360363 3.297725 28 H 3.415517 4.566103 4.799451 4.005637 2.608458 21 22 23 24 25 21 H 0.000000 22 H 2.492033 0.000000 23 H 4.303782 2.489807 0.000000 24 H 4.966501 4.303053 2.484922 0.000000 25 H 4.298183 4.967516 4.307975 2.489913 0.000000 26 O 3.718179 5.565042 5.996755 4.975357 2.862278 27 H 3.473364 5.224223 5.742489 4.999120 3.274158 28 H 2.348942 4.680177 5.866940 5.526232 3.759838 26 27 28 26 O 0.000000 27 H 1.013803 0.000000 28 H 2.081405 2.360754 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.666014 0.299028 -1.254065 2 6 0 0.448340 -0.632050 -0.743903 3 6 0 1.803525 -0.241393 -0.232446 4 6 0 2.616708 -1.311269 0.187921 5 6 0 3.895948 -1.081537 0.684027 6 6 0 4.392314 0.222096 0.772045 7 6 0 3.593552 1.287729 0.358402 8 6 0 2.307247 1.068740 -0.141336 9 1 0 1.705850 1.905914 -0.459626 10 1 0 3.972455 2.305069 0.422672 11 1 0 5.392250 0.403629 1.159211 12 1 0 4.509179 -1.920771 1.003668 13 1 0 2.220228 -2.318103 0.115306 14 8 0 0.118996 -1.820463 -0.776599 15 6 0 -1.873701 0.127840 -0.364677 16 6 0 -1.786589 0.513044 0.980889 17 6 0 -2.910674 0.434544 1.802191 18 6 0 -4.112849 -0.068734 1.298366 19 6 0 -4.205772 -0.461948 -0.040456 20 6 0 -3.081508 -0.360742 -0.868197 21 1 0 -3.155941 -0.618449 -1.923473 22 1 0 -5.090059 -0.985342 -0.395466 23 1 0 -4.991050 -0.121608 1.937622 24 1 0 -2.844911 0.744910 2.842095 25 1 0 -0.841564 0.887685 1.370400 26 8 0 -0.292208 1.676438 -1.325655 27 1 0 -1.119772 2.179640 -1.625191 28 1 0 -0.894126 -0.082449 -2.261742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2712033 0.2794189 0.2762946 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 996.4030696358 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991737 0.128287 -0.000996 0.000360 Ang= 14.74 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) = -686.848639883 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0025 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10492590D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1113834696 words. Actual scratch disk usage= 1097159368 words. GetIJB would need an additional 55086950 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054940567D+00 E2= -0.2889650843D+00 alpha-beta T2 = 0.5412232273D+00 E2= -0.1552032170D+01 beta-beta T2 = 0.1054940567D+00 E2= -0.2889650843D+00 ANorm= 0.1323711200D+01 E2 = -0.2129962339D+01 EUMP2 = -0.68897860222188D+03 IDoAtm=1111111111111111111111111111 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=3.59D-03 Max=7.88D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=2.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.71D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.26D-05 Max=2.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.51D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.28D-06 Max=5.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.25D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.01D-07 Max=9.65D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.57D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.67D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=4.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.44D-09 Max=2.05D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.14D-09 Max=7.21D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.15D-10 Max=2.26D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.37D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.24D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.18D-11 Max=7.71D-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 0.001781413 0.000710801 -0.002816545 2 6 -0.000894074 -0.000115301 -0.001086017 3 6 0.000341498 0.000864452 0.000431104 4 6 0.000203682 -0.000058349 -0.000493604 5 6 -0.000288736 -0.000025641 -0.000022892 6 6 -0.000593081 0.000005111 -0.000098339 7 6 -0.000275079 0.000045181 -0.001148078 8 6 -0.002159017 0.000152660 0.000129863 9 1 -0.000318147 -0.000070558 -0.003569118 10 1 -0.000071933 0.000012875 -0.000168026 11 1 0.000045158 -0.000010308 -0.000034435 12 1 -0.000107020 0.000002645 -0.000001082 13 1 -0.000917475 -0.000004450 0.000370741 14 8 0.000129030 -0.001364476 0.003490898 15 6 0.000492128 0.000511983 -0.001067364 16 6 -0.000375951 0.000169441 -0.000997403 17 6 0.001528211 -0.000874749 -0.000030422 18 6 -0.002334719 -0.001082674 -0.002670538 19 6 -0.000004352 0.000485831 0.009790237 20 6 0.000142629 0.000546392 -0.002617636 21 1 -0.001788088 0.000156368 0.002670276 22 1 0.002404126 -0.000104726 -0.006625322 23 1 -0.000632707 0.000294863 0.001680994 24 1 0.000026632 0.000132608 0.000192754 25 1 0.000246904 0.000155492 -0.000347058 26 8 -0.001461175 0.000236172 -0.027957354 27 1 0.005505230 -0.001385748 0.032790663 28 1 -0.000625086 0.000614103 0.000203703 ------------------------------------------------------------------- Cartesian Forces: Max 0.032790663 RMS 0.005033251 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 0.033253676 RMS 0.003568344 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -3.86D-03 DEPred=-6.05D-03 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.4000D+00 6.4662D-01 Trust test= 6.38D-01 RLast= 2.16D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00567 0.01306 0.01509 0.01911 Eigenvalues --- 0.02197 0.02586 0.02736 0.02804 0.02819 Eigenvalues --- 0.02820 0.02826 0.02835 0.02840 0.02844 Eigenvalues --- 0.02854 0.02857 0.02859 0.02860 0.02862 Eigenvalues --- 0.02866 0.02868 0.02953 0.05729 0.06729 Eigenvalues --- 0.07735 0.13628 0.15945 0.15985 0.15991 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16015 Eigenvalues --- 0.16036 0.16351 0.18762 0.20804 0.21962 Eigenvalues --- 0.21989 0.22010 0.22101 0.23478 0.23681 Eigenvalues --- 0.24934 0.24989 0.28469 0.28921 0.30869 Eigenvalues --- 0.31871 0.33150 0.33223 0.33235 0.33248 Eigenvalues --- 0.33252 0.33277 0.33290 0.33336 0.33357 Eigenvalues --- 0.33576 0.41930 0.44677 0.49691 0.50168 Eigenvalues --- 0.50441 0.50532 0.52563 0.55952 0.55981 Eigenvalues --- 0.56340 0.56546 0.56646 0.56758 0.56885 Eigenvalues --- 0.61225 0.83094 0.98614 RFO step: Lambda=-3.71303132D-03 EMin= 3.23651616D-03 Quartic linear search produced a step of -0.25265. Iteration 1 RMS(Cart)= 0.07580731 RMS(Int)= 0.00133443 Iteration 2 RMS(Cart)= 0.00245392 RMS(Int)= 0.00028727 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00028726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90856 -0.00245 0.00245 -0.00509 -0.00263 2.90592 R2 2.85269 0.00047 -0.00179 0.00415 0.00236 2.85505 R3 2.70047 0.00142 0.00145 -0.00710 -0.00565 2.69482 R4 2.08125 -0.00020 -0.00135 0.00263 0.00128 2.08253 R5 2.83505 -0.00601 -0.00233 0.00342 0.00109 2.83614 R6 2.33124 0.00141 -0.00089 0.00161 0.00071 2.33195 R7 2.66083 -0.00109 -0.00249 0.00368 0.00119 2.66202 R8 2.65806 -0.00248 -0.00106 0.00172 0.00066 2.65872 R9 2.62893 -0.00051 -0.00133 0.00248 0.00114 2.63007 R10 2.04945 0.00099 0.00192 -0.00146 0.00046 2.04990 R11 2.64128 0.00094 -0.00009 0.00161 0.00152 2.64281 R12 2.05497 0.00002 -0.00045 0.00075 0.00030 2.05527 R13 2.63527 0.00109 0.00006 0.00156 0.00163 2.63690 R14 2.05513 0.00001 -0.00055 0.00090 0.00034 2.05548 R15 2.64040 -0.00142 -0.00069 0.00120 0.00051 2.64091 R16 2.05510 -0.00001 -0.00046 0.00077 0.00030 2.05540 R17 2.03867 0.00345 -0.00125 0.00407 0.00282 2.04149 R18 2.65001 -0.00025 -0.00089 0.00237 0.00126 2.65127 R19 2.63956 -0.00003 -0.00136 0.00374 0.00238 2.64194 R20 2.63498 -0.00078 -0.00038 0.00111 0.00051 2.63549 R21 2.05724 0.00005 -0.00048 0.00069 0.00021 2.05745 R22 2.64045 0.00087 -0.00166 0.00482 0.00316 2.64361 R23 2.05455 0.00016 -0.00076 0.00137 0.00061 2.05516 R24 2.64271 -0.00188 0.00096 -0.00791 -0.00673 2.63598 R25 2.05510 -0.00002 -0.00003 -0.00030 -0.00032 2.05478 R26 2.64519 -0.00136 0.00037 -0.00218 -0.00159 2.64360 R27 2.05445 0.00013 -0.00237 0.00249 0.00011 2.05456 R28 2.05760 -0.00004 -0.00034 -0.00012 -0.00046 2.05714 R29 1.91581 -0.03325 -0.03609 -0.02596 -0.06206 1.85375 A1 1.89161 0.00224 -0.00020 0.00303 0.00290 1.89451 A2 1.99358 -0.00671 0.00834 -0.01877 -0.01043 1.98315 A3 1.81697 0.00113 -0.00549 0.00657 0.00109 1.81806 A4 1.92633 0.00304 -0.00078 0.00821 0.00750 1.93382 A5 1.91142 -0.00114 -0.00265 -0.00200 -0.00463 1.90679 A6 1.92006 0.00139 0.00010 0.00304 0.00310 1.92315 A7 2.22621 -0.01457 0.00707 -0.02213 -0.01506 2.21115 A8 1.96133 0.01104 0.00772 0.00416 0.01188 1.97322 A9 2.09560 0.00353 -0.01479 0.01801 0.00322 2.09882 A10 2.01043 0.00512 -0.00961 0.01061 0.00100 2.01143 A11 2.19952 -0.00878 0.00570 -0.01028 -0.00457 2.19495 A12 2.07324 0.00366 0.00390 -0.00033 0.00357 2.07680 A13 2.10836 -0.00212 -0.00157 -0.00027 -0.00184 2.10653 A14 2.06494 0.00111 -0.00083 -0.00018 -0.00101 2.06393 A15 2.10988 0.00101 0.00240 0.00044 0.00284 2.11273 A16 2.09790 -0.00047 -0.00026 -0.00100 -0.00126 2.09664 A17 2.08970 0.00013 -0.00106 0.00285 0.00179 2.09149 A18 2.09559 0.00034 0.00132 -0.00185 -0.00053 2.09505 A19 2.08361 0.00085 0.00038 0.00186 0.00225 2.08586 A20 2.09975 -0.00037 -0.00048 -0.00057 -0.00105 2.09870 A21 2.09982 -0.00048 0.00010 -0.00129 -0.00120 2.09863 A22 2.11021 -0.00076 0.00053 -0.00125 -0.00072 2.10949 A23 2.09180 0.00057 0.00087 -0.00135 -0.00047 2.09133 A24 2.08117 0.00019 -0.00140 0.00259 0.00119 2.08237 A25 2.09305 -0.00116 -0.00298 0.00098 -0.00200 2.09105 A26 2.09908 -0.00042 0.00052 -0.00102 -0.00050 2.09858 A27 2.09105 0.00158 0.00245 0.00004 0.00249 2.09354 A28 2.07655 -0.00012 -0.00002 -0.00056 -0.00060 2.07596 A29 2.11654 0.00041 -0.00090 0.00373 0.00281 2.11936 A30 2.08942 -0.00029 0.00085 -0.00295 -0.00207 2.08735 A31 2.09397 0.00017 -0.00047 0.00165 0.00100 2.09497 A32 2.08491 0.00009 -0.00093 0.00131 0.00048 2.08539 A33 2.10416 -0.00027 0.00137 -0.00289 -0.00143 2.10274 A34 2.09612 -0.00005 -0.00005 0.00186 0.00186 2.09798 A35 2.09272 -0.00003 0.00043 -0.00108 -0.00068 2.09204 A36 2.09411 0.00008 -0.00040 -0.00070 -0.00112 2.09299 A37 2.09861 -0.00074 0.00080 -0.00756 -0.00629 2.09232 A38 2.09479 -0.00001 0.00053 0.00018 0.00045 2.09524 A39 2.08911 0.00075 -0.00142 0.00717 0.00551 2.09462 A40 2.08567 0.00126 -0.00128 0.01103 0.00883 2.09449 A41 2.09674 -0.00076 0.00936 0.00665 0.01407 2.11082 A42 2.08863 -0.00010 -0.00793 -0.00245 -0.01241 2.07623 A43 2.10206 -0.00034 0.00003 -0.00382 -0.00330 2.09876 A44 2.08434 0.00036 -0.00137 0.00517 0.00358 2.08792 A45 2.09566 0.00000 0.00105 -0.00068 0.00013 2.09579 A46 1.85427 -0.00165 0.00424 -0.01189 -0.00765 1.84662 D1 -2.06845 0.00058 -0.01114 0.08811 0.07702 -1.99143 D2 1.06228 0.00070 -0.00714 0.09209 0.08493 1.14721 D3 0.08678 0.00155 -0.00633 0.08801 0.08167 0.16844 D4 -3.06568 0.00167 -0.00233 0.09199 0.08958 -2.97610 D5 2.18112 0.00032 -0.00538 0.08578 0.08047 2.26159 D6 -0.97134 0.00044 -0.00137 0.08976 0.08839 -0.88295 D7 1.13609 -0.00175 0.00171 0.02296 0.02465 1.16075 D8 -2.04482 -0.00169 -0.00024 0.02928 0.02910 -2.01572 D9 -1.05907 0.00311 -0.00821 0.03900 0.03073 -1.02834 D10 2.04320 0.00317 -0.01016 0.04532 0.03517 2.07837 D11 3.10776 0.00018 -0.00614 0.03127 0.02509 3.13285 D12 -0.07315 0.00024 -0.00810 0.03759 0.02954 -0.04362 D13 -3.09114 -0.00017 -0.00586 0.02587 0.02002 -3.07112 D14 -0.95476 0.00024 -0.00052 0.02255 0.02199 -0.93277 D15 1.15645 0.00169 -0.00425 0.02735 0.02312 1.17957 D16 3.12693 0.00014 0.00170 0.00413 0.00587 3.13280 D17 -0.01276 0.00019 0.00170 0.00622 0.00797 -0.00479 D18 -0.00305 -0.00001 -0.00252 -0.00003 -0.00259 -0.00565 D19 3.14044 0.00003 -0.00252 0.00207 -0.00050 3.13994 D20 -3.14065 0.00005 -0.00004 0.00138 0.00134 -3.13931 D21 0.00061 0.00004 -0.00005 0.00118 0.00113 0.00174 D22 -0.00082 -0.00001 -0.00004 -0.00057 -0.00061 -0.00143 D23 3.14044 -0.00002 -0.00005 -0.00077 -0.00082 3.13962 D24 3.14054 -0.00005 0.00005 -0.00196 -0.00190 3.13864 D25 -0.00540 -0.00006 0.00021 -0.00244 -0.00223 -0.00763 D26 0.00092 -0.00001 0.00007 0.00020 0.00026 0.00118 D27 3.13816 -0.00001 0.00023 -0.00029 -0.00006 3.13809 D28 0.00031 0.00002 -0.00001 0.00053 0.00052 0.00083 D29 -3.14143 0.00000 0.00001 0.00008 0.00009 -3.14134 D30 -3.14094 0.00003 -0.00001 0.00074 0.00073 -3.14021 D31 0.00050 0.00001 0.00002 0.00028 0.00031 0.00081 D32 0.00011 -0.00001 0.00004 -0.00012 -0.00008 0.00003 D33 -3.14115 0.00000 -0.00002 -0.00012 -0.00014 -3.14128 D34 -3.14134 0.00001 0.00001 0.00033 0.00035 -3.14099 D35 0.00059 0.00001 -0.00004 0.00034 0.00029 0.00089 D36 0.00000 -0.00001 -0.00001 -0.00025 -0.00027 -0.00027 D37 -3.14060 0.00000 -0.00007 -0.00006 -0.00013 -3.14073 D38 3.14125 -0.00001 0.00004 -0.00026 -0.00021 3.14104 D39 0.00065 0.00000 -0.00001 -0.00006 -0.00007 0.00058 D40 -0.00052 0.00002 -0.00004 0.00021 0.00017 -0.00035 D41 -3.13778 0.00003 -0.00019 0.00070 0.00051 -3.13728 D42 3.14009 0.00001 0.00002 0.00002 0.00003 3.14012 D43 0.00283 0.00002 -0.00014 0.00050 0.00037 0.00319 D44 3.07871 0.00033 -0.00501 0.01351 0.00849 3.08721 D45 -0.04502 0.00022 -0.00348 0.00847 0.00501 -0.04002 D46 -0.02418 0.00026 -0.00304 0.00713 0.00402 -0.02016 D47 3.13527 0.00015 -0.00151 0.00209 0.00053 3.13580 D48 -3.09656 0.00006 0.00245 0.00113 0.00357 -3.09298 D49 -0.00567 0.00057 -0.00295 0.01654 0.01372 0.00805 D50 0.00542 0.00012 0.00046 0.00756 0.00808 0.01351 D51 3.09631 0.00064 -0.00495 0.02297 0.01823 3.11454 D52 0.03674 -0.00037 0.00347 -0.01091 -0.00750 0.02923 D53 -3.12861 -0.00023 0.00272 -0.00678 -0.00399 -3.13260 D54 -3.12291 -0.00025 0.00189 -0.00577 -0.00396 -3.12688 D55 -0.00507 -0.00012 0.00114 -0.00164 -0.00045 -0.00552 D56 -0.03056 0.00010 -0.00134 0.00022 -0.00096 -0.03152 D57 -3.13261 0.00010 0.00111 0.00624 0.00761 -3.12499 D58 3.13481 -0.00003 -0.00060 -0.00391 -0.00449 3.13033 D59 0.03276 -0.00003 0.00185 0.00212 0.00409 0.03685 D60 0.01171 0.00028 -0.00125 0.01437 0.01306 0.02476 D61 2.98595 0.00302 -0.00089 0.11821 0.11806 3.10401 D62 3.11389 0.00026 -0.00363 0.00821 0.00437 3.11826 D63 -0.19505 0.00300 -0.00327 0.11205 0.10937 -0.08568 D64 0.00080 -0.00040 0.00169 -0.01831 -0.01669 -0.01589 D65 -3.08976 -0.00093 0.00723 -0.03398 -0.02698 -3.11674 D66 -2.97423 -0.00305 -0.00030 -0.12254 -0.12214 -3.09637 D67 0.21840 -0.00358 0.00524 -0.13821 -0.13243 0.08597 Item Value Threshold Converged? Maximum Force 0.033254 0.000450 NO RMS Force 0.003568 0.000300 NO Maximum Displacement 0.343883 0.001800 NO RMS Displacement 0.076368 0.001200 NO Predicted change in Energy=-2.731688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065723 -0.071221 -0.159450 2 6 0 0.009763 -0.113940 1.375849 3 6 0 1.252292 -0.045142 2.214804 4 6 0 1.040926 -0.094096 3.606679 5 6 0 2.114257 -0.035797 4.490758 6 6 0 3.420364 0.073568 4.002946 7 6 0 3.637692 0.123652 2.625500 8 6 0 2.567781 0.065643 1.728308 9 1 0 2.753277 0.101587 0.664651 10 1 0 4.651460 0.207877 2.240520 11 1 0 4.260638 0.118986 4.692143 12 1 0 1.934978 -0.074962 5.562769 13 1 0 0.021776 -0.177684 3.968691 14 8 0 -1.097505 -0.212439 1.911616 15 6 0 -0.771732 1.199606 -0.570724 16 6 0 -0.151986 2.432756 -0.318437 17 6 0 -0.752673 3.616371 -0.746518 18 6 0 -1.990575 3.582074 -1.397252 19 6 0 -2.608032 2.357515 -1.652095 20 6 0 -2.003738 1.168243 -1.230824 21 1 0 -2.472975 0.210599 -1.449382 22 1 0 -3.585798 2.312265 -2.125373 23 1 0 -2.449328 4.505024 -1.743690 24 1 0 -0.265767 4.570163 -0.556894 25 1 0 0.804835 2.455377 0.200574 26 8 0 1.205654 -0.173337 -0.797223 27 1 0 1.032286 -0.068257 -1.757011 28 1 0 -0.694000 -0.937461 -0.422813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537747 0.000000 3 C 2.715682 1.500819 0.000000 4 C 3.925420 2.457701 1.408683 0.000000 5 C 5.135952 3.760008 2.433729 1.391773 0.000000 6 C 5.431327 4.309176 2.812842 2.418029 1.398512 7 C 4.637802 3.844469 2.426375 2.784478 2.413601 8 C 3.243101 2.588423 1.406934 2.425919 2.801269 9 H 2.942068 2.842380 2.162744 3.409687 3.881535 10 H 5.299959 4.732502 3.408669 3.872149 3.400052 11 H 6.503194 5.396480 3.900550 3.404436 2.161358 12 H 6.061898 4.608500 3.416990 2.150810 1.087604 13 H 4.130441 2.593653 2.146592 1.084762 2.161287 14 O 2.318153 1.234015 2.375175 2.731324 4.122934 15 C 1.510827 2.474932 3.661317 4.733930 5.955985 16 C 2.510502 3.063075 3.811730 4.818148 5.861567 17 C 3.796694 4.359011 5.118202 5.994571 6.999048 18 C 4.310890 5.035073 6.059689 6.909670 8.037866 19 C 3.819698 4.704189 5.968901 6.854196 8.109415 20 C 2.537719 3.534533 4.893505 5.853624 7.151510 21 H 2.745580 3.775082 5.231565 6.164745 7.509239 22 H 4.683673 5.574324 6.913872 7.749424 9.043075 23 H 5.397537 6.092084 7.076417 7.871482 8.961791 24 H 4.662663 5.074666 5.593554 6.387339 7.235895 25 H 2.696514 2.935098 3.241903 4.261114 5.130907 26 O 1.426036 2.481113 3.015114 4.407694 5.367236 27 H 1.938512 3.295823 3.977971 5.363759 6.340846 28 H 1.102027 2.099680 3.397251 4.467442 5.730837 6 7 8 9 10 6 C 0.000000 7 C 1.395385 0.000000 8 C 2.429185 1.397508 0.000000 9 H 3.404410 2.151187 1.080309 0.000000 10 H 2.154016 1.087672 2.150421 2.469364 0.000000 11 H 1.087711 2.158494 3.413638 4.300364 2.484170 12 H 2.159046 3.400917 3.888869 4.969139 4.300769 13 H 3.408035 3.869085 3.400099 4.296018 4.956734 14 O 4.986642 4.800487 3.680388 4.059810 5.773686 15 C 6.305560 5.551265 4.209961 3.893262 6.188508 16 C 6.082911 5.325447 4.146025 3.852449 5.879749 17 C 7.247282 6.545601 5.455075 5.161084 7.053005 18 C 8.411303 7.734378 6.550803 6.234530 8.290671 19 C 8.575399 7.892847 6.593091 6.261003 8.513145 20 C 7.616531 6.912896 5.556166 5.230657 7.567311 21 H 8.029825 7.345234 5.960532 5.638681 8.023276 22 H 9.573629 8.918499 7.600310 7.270159 9.557296 23 H 9.333537 8.679750 7.545479 7.228932 9.206552 24 H 7.389119 6.718339 5.791532 5.529464 7.143822 25 H 5.193461 4.397986 3.339577 3.090650 4.899914 26 O 5.292214 4.209281 2.879376 2.146578 4.609424 27 H 6.236997 5.102095 3.810921 2.975753 5.399530 28 H 6.126787 5.402012 4.033951 3.761106 6.081043 11 12 13 14 15 11 H 0.000000 12 H 2.490844 0.000000 13 H 4.310377 2.492384 0.000000 14 O 6.045731 4.748238 2.342126 0.000000 15 C 7.361403 6.824261 4.809665 2.874372 0.000000 16 C 7.066165 6.725522 5.022356 3.586670 1.402994 17 C 8.181932 7.788229 6.101461 4.673797 2.423225 18 C 9.388896 8.787819 6.854099 5.113170 2.800871 19 C 9.614520 8.866237 6.703460 4.646117 2.425308 20 C 8.684750 7.950594 5.740138 3.549996 1.398054 21 H 9.114179 8.287451 5.977462 3.656116 2.155087 22 H 10.623350 9.761422 7.506801 5.372431 3.402045 23 H 10.280122 9.673818 7.788800 6.119081 3.887926 24 H 8.237336 7.991917 6.565490 5.445972 3.408350 25 H 6.129884 6.035973 4.663142 3.696458 2.158107 26 O 6.288999 6.402428 4.910756 3.555823 2.417918 27 H 7.214492 7.375234 5.815218 4.244481 2.503843 28 H 7.199118 6.594136 4.513857 2.477506 2.143589 16 17 18 19 20 16 C 0.000000 17 C 1.394641 0.000000 18 C 2.421814 1.398940 0.000000 19 C 2.795795 2.418088 1.394899 0.000000 20 C 2.420832 2.791603 2.419597 1.398932 0.000000 21 H 3.406465 3.879786 3.406211 2.160691 1.088592 22 H 3.882087 3.410064 2.165020 1.087228 2.147538 23 H 3.406380 2.159328 1.087341 2.155312 3.405244 24 H 2.153675 1.087544 2.158120 3.403157 3.879147 25 H 1.088757 2.161186 3.411277 3.884537 3.404952 26 O 2.977271 4.266087 4.967799 4.656203 3.505430 27 H 3.118823 4.217067 4.753107 4.375762 3.320127 28 H 3.415118 4.565699 4.801753 4.003938 2.608119 21 22 23 24 25 21 H 0.000000 22 H 2.472315 0.000000 23 H 4.304563 2.499088 0.000000 24 H 4.967303 4.310549 2.486094 0.000000 25 H 4.301793 4.970732 4.309385 2.488427 0.000000 26 O 3.755666 5.558796 6.011801 4.972286 2.840139 27 H 3.529766 5.208577 5.747757 4.963885 3.201968 28 H 2.353005 4.671394 5.869117 5.525873 3.761179 26 27 28 26 O 0.000000 27 H 0.980964 0.000000 28 H 2.081526 2.348544 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.671313 -0.515155 -1.213641 2 6 0 0.448682 -1.001124 -0.278701 3 6 0 1.780818 -0.345694 -0.058969 4 6 0 2.624368 -0.993952 0.864379 5 6 0 3.885243 -0.481852 1.155893 6 6 0 4.328992 0.688510 0.532053 7 6 0 3.498706 1.336914 -0.382985 8 6 0 2.230842 0.831847 -0.683742 9 1 0 1.601782 1.343609 -1.397499 10 1 0 3.839000 2.247047 -0.871747 11 1 0 5.314160 1.090259 0.758235 12 1 0 4.525127 -0.993894 1.870906 13 1 0 2.264652 -1.899879 1.340413 14 8 0 0.158744 -2.037774 0.324693 15 6 0 -1.859724 -0.113482 -0.371658 16 6 0 -1.745814 0.997607 0.477399 17 6 0 -2.847995 1.427752 1.215773 18 6 0 -4.060184 0.733560 1.140087 19 6 0 -4.177543 -0.369804 0.294773 20 6 0 -3.075730 -0.798508 -0.453045 21 1 0 -3.172216 -1.645103 -1.130540 22 1 0 -5.100363 -0.942791 0.248355 23 1 0 -4.922280 1.080153 1.704865 24 1 0 -2.758944 2.294423 1.866699 25 1 0 -0.796413 1.526439 0.543467 26 8 0 -0.275671 0.551928 -2.072932 27 1 0 -1.083504 0.812501 -2.564662 28 1 0 -0.931678 -1.405713 -1.808266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301611 0.2848092 0.2807616 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 998.0484738431 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954038 0.299677 -0.001355 -0.001621 Ang= 34.88 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) = -686.853774729 A.U. after 14 cycles NFock= 14 Conv=0.62D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10477816D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1121288192 words. Actual scratch disk usage= 1104485376 words. GetIJB would need an additional 55093328 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1053652919D+00 E2= -0.2887645274D+00 alpha-beta T2 = 0.5402093079D+00 E2= -0.1550608333D+01 beta-beta T2 = 0.1053652919D+00 E2= -0.2887645274D+00 ANorm= 0.1323230854D+01 E2 = -0.2128137388D+01 EUMP2 = -0.68898191211653D+03 IDoAtm=1111111111111111111111111111 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=3.59D-03 Max=7.92D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.36D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=9.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=2.42D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=1.31D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.94D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.31D-06 Max=4.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-06 Max=2.64D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.04D-07 Max=9.80D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.55D-07 Max=3.65D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.60D-08 Max=9.21D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=3.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.56D-09 Max=1.93D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.22D-09 Max=6.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.35D-10 Max=2.28D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.51D-10 Max=5.63D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.38D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.61D-11 Max=9.60D-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 -0.000733489 0.000666864 -0.000175513 2 6 -0.000860751 -0.002550086 -0.000568691 3 6 -0.000511041 0.001429900 0.000543683 4 6 0.000917495 0.000018476 -0.001037325 5 6 -0.000097212 -0.000040688 -0.000729177 6 6 -0.000660327 -0.000042477 -0.000258070 7 6 -0.000742080 -0.000004176 -0.000417374 8 6 -0.001448407 0.000483730 0.000326605 9 1 -0.000215378 -0.000096642 -0.001688547 10 1 -0.000180200 -0.000002726 -0.000138070 11 1 -0.000039577 -0.000016238 -0.000073635 12 1 -0.000162088 -0.000004410 -0.000139222 13 1 -0.000721275 -0.000057559 0.000470707 14 8 0.000891054 -0.000173369 0.002447698 15 6 0.000026961 0.000991976 0.000189122 16 6 -0.000461159 0.000219956 -0.001050987 17 6 0.000075251 -0.000319816 0.000851513 18 6 0.000792255 0.000109991 -0.002214371 19 6 -0.001176912 -0.003307153 0.003688034 20 6 0.001976853 0.000853725 -0.001382278 21 1 -0.000784664 0.000094675 0.001452673 22 1 0.000765277 0.001636320 -0.002038956 23 1 -0.000459605 0.000166009 0.001087114 24 1 -0.000084083 -0.000056475 0.000283895 25 1 0.000235376 0.000049844 -0.000587521 26 8 0.001686717 -0.000948791 -0.005355340 27 1 0.001873897 0.000016173 0.006127431 28 1 0.000097112 0.000882970 0.000386603 ------------------------------------------------------------------- Cartesian Forces: Max 0.006127431 RMS 0.001361053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008313068 RMS 0.001449909 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.31D-03 DEPred=-2.73D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 2.4000D+00 1.0151D+00 Trust test= 1.21D+00 RLast= 3.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00559 0.01281 0.01502 0.01908 Eigenvalues --- 0.02215 0.02610 0.02738 0.02804 0.02820 Eigenvalues --- 0.02822 0.02826 0.02835 0.02840 0.02848 Eigenvalues --- 0.02854 0.02857 0.02859 0.02862 0.02862 Eigenvalues --- 0.02868 0.02897 0.03004 0.05739 0.06743 Eigenvalues --- 0.07743 0.13483 0.15966 0.15988 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16038 0.16637 0.18873 0.20905 0.21984 Eigenvalues --- 0.22000 0.22016 0.22183 0.23493 0.23676 Eigenvalues --- 0.24980 0.25048 0.28904 0.29817 0.30974 Eigenvalues --- 0.31939 0.33149 0.33223 0.33236 0.33248 Eigenvalues --- 0.33254 0.33282 0.33335 0.33357 0.33405 Eigenvalues --- 0.33631 0.42220 0.43837 0.49566 0.50231 Eigenvalues --- 0.50391 0.50471 0.50984 0.55699 0.56152 Eigenvalues --- 0.56388 0.56550 0.56584 0.56655 0.56886 Eigenvalues --- 0.61220 0.65662 0.98533 RFO step: Lambda=-2.24711998D-03 EMin= 2.76867949D-03 Quartic linear search produced a step of 0.49875. Iteration 1 RMS(Cart)= 0.20101285 RMS(Int)= 0.01176831 Iteration 2 RMS(Cart)= 0.05149219 RMS(Int)= 0.00042649 Iteration 3 RMS(Cart)= 0.00079606 RMS(Int)= 0.00029409 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00029409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90592 -0.00142 -0.00131 -0.00186 -0.00317 2.90275 R2 2.85505 -0.00013 0.00118 -0.00026 0.00092 2.85596 R3 2.69482 0.00290 -0.00282 0.00680 0.00399 2.69880 R4 2.08253 -0.00084 0.00064 -0.00286 -0.00222 2.08031 R5 2.83614 -0.00487 0.00054 -0.00796 -0.00742 2.82872 R6 2.33195 0.00028 0.00035 0.00011 0.00046 2.33241 R7 2.66202 -0.00165 0.00059 -0.00267 -0.00207 2.65995 R8 2.65872 -0.00218 0.00033 -0.00310 -0.00277 2.65595 R9 2.63007 -0.00109 0.00057 -0.00212 -0.00155 2.62852 R10 2.04990 0.00084 0.00023 0.00190 0.00213 2.05204 R11 2.64281 -0.00009 0.00076 -0.00129 -0.00054 2.64227 R12 2.05527 -0.00011 0.00015 -0.00023 -0.00008 2.05520 R13 2.63690 0.00003 0.00081 -0.00095 -0.00014 2.63675 R14 2.05548 -0.00008 0.00017 0.00003 0.00020 2.05568 R15 2.64091 -0.00148 0.00025 -0.00264 -0.00239 2.63852 R16 2.05540 -0.00012 0.00015 -0.00023 -0.00008 2.05533 R17 2.04149 0.00162 0.00141 0.00240 0.00380 2.04529 R18 2.65127 -0.00041 0.00063 -0.00086 -0.00046 2.65081 R19 2.64194 -0.00100 0.00118 -0.00204 -0.00083 2.64111 R20 2.63549 -0.00103 0.00026 -0.00234 -0.00234 2.63315 R21 2.05745 -0.00007 0.00011 -0.00010 0.00001 2.05746 R22 2.64361 -0.00026 0.00158 -0.00022 0.00133 2.64495 R23 2.05516 -0.00004 0.00030 0.00010 0.00041 2.05557 R24 2.63598 0.00030 -0.00336 0.00006 -0.00307 2.63291 R25 2.05478 -0.00001 -0.00016 -0.00007 -0.00024 2.05454 R26 2.64360 -0.00095 -0.00079 -0.00265 -0.00318 2.64042 R27 2.05456 0.00013 0.00006 0.00142 0.00147 2.05604 R28 2.05714 -0.00004 -0.00023 -0.00003 -0.00026 2.05688 R29 1.85375 -0.00632 -0.03095 0.01337 -0.01758 1.83618 A1 1.89451 0.00020 0.00145 -0.00707 -0.00561 1.88890 A2 1.98315 -0.00275 -0.00520 -0.00514 -0.01033 1.97282 A3 1.81806 0.00052 0.00054 0.00064 0.00120 1.81926 A4 1.93382 0.00150 0.00374 0.00322 0.00690 1.94073 A5 1.90679 0.00001 -0.00231 0.00595 0.00361 1.91040 A6 1.92315 0.00051 0.00154 0.00256 0.00407 1.92723 A7 2.21115 -0.00831 -0.00751 -0.01743 -0.02570 2.18544 A8 1.97322 0.00718 0.00593 0.01688 0.02203 1.99525 A9 2.09882 0.00113 0.00161 0.00036 0.00122 2.10004 A10 2.01143 0.00282 0.00050 0.00535 0.00584 2.01727 A11 2.19495 -0.00501 -0.00228 -0.00862 -0.01091 2.18404 A12 2.07680 0.00219 0.00178 0.00325 0.00502 2.08183 A13 2.10653 -0.00122 -0.00092 -0.00196 -0.00288 2.10365 A14 2.06393 0.00082 -0.00050 0.00295 0.00245 2.06638 A15 2.11273 0.00040 0.00142 -0.00099 0.00043 2.11316 A16 2.09664 -0.00017 -0.00063 -0.00017 -0.00079 2.09585 A17 2.09149 -0.00010 0.00089 -0.00055 0.00035 2.09183 A18 2.09505 0.00027 -0.00027 0.00071 0.00045 2.09550 A19 2.08586 0.00032 0.00112 0.00076 0.00188 2.08774 A20 2.09870 -0.00013 -0.00052 -0.00024 -0.00076 2.09794 A21 2.09863 -0.00019 -0.00060 -0.00052 -0.00112 2.09751 A22 2.10949 -0.00041 -0.00036 -0.00046 -0.00082 2.10867 A23 2.09133 0.00040 -0.00024 0.00079 0.00056 2.09189 A24 2.08237 0.00001 0.00060 -0.00034 0.00026 2.08263 A25 2.09105 -0.00072 -0.00100 -0.00143 -0.00242 2.08863 A26 2.09858 -0.00016 -0.00025 0.00067 0.00042 2.09900 A27 2.09354 0.00088 0.00124 0.00075 0.00199 2.09553 A28 2.07596 -0.00006 -0.00030 0.00006 -0.00030 2.07566 A29 2.11936 -0.00015 0.00140 -0.00041 0.00094 2.12030 A30 2.08735 0.00021 -0.00103 0.00061 -0.00037 2.08698 A31 2.09497 0.00022 0.00050 0.00108 0.00136 2.09632 A32 2.08539 -0.00001 0.00024 0.00059 0.00093 2.08632 A33 2.10274 -0.00021 -0.00071 -0.00161 -0.00223 2.10051 A34 2.09798 -0.00031 0.00093 -0.00159 -0.00067 2.09732 A35 2.09204 0.00006 -0.00034 -0.00017 -0.00052 2.09152 A36 2.09299 0.00025 -0.00056 0.00181 0.00125 2.09424 A37 2.09232 0.00000 -0.00314 0.00078 -0.00194 2.09039 A38 2.09524 -0.00015 0.00023 -0.00120 -0.00131 2.09393 A39 2.09462 0.00017 0.00275 0.00158 0.00399 2.09860 A40 2.09449 -0.00005 0.00440 0.00019 0.00375 2.09825 A41 2.11082 -0.00178 0.00702 -0.01700 -0.01200 2.09881 A42 2.07623 0.00187 -0.00619 0.01803 0.00982 2.08605 A43 2.09876 -0.00006 -0.00165 -0.00051 -0.00180 2.09696 A44 2.08792 0.00003 0.00178 0.00102 0.00230 2.09022 A45 2.09579 0.00007 0.00006 0.00065 0.00021 2.09600 A46 1.84662 0.00126 -0.00382 0.01159 0.00778 1.85440 D1 -1.99143 0.00139 0.03841 0.22972 0.26824 -1.72320 D2 1.14721 0.00066 0.04236 0.15351 0.19573 1.34294 D3 0.16844 0.00156 0.04073 0.22500 0.26588 0.43432 D4 -2.97610 0.00083 0.04468 0.14879 0.19337 -2.78273 D5 2.26159 0.00103 0.04014 0.22575 0.26602 2.52761 D6 -0.88295 0.00030 0.04408 0.14955 0.19351 -0.68944 D7 1.16075 -0.00056 0.01230 0.06237 0.07466 1.23541 D8 -2.01572 -0.00042 0.01451 0.07096 0.08547 -1.93025 D9 -1.02834 0.00177 0.01533 0.07168 0.08702 -0.94132 D10 2.07837 0.00191 0.01754 0.08027 0.09783 2.17620 D11 3.13285 0.00016 0.01251 0.06249 0.07498 -3.07535 D12 -0.04362 0.00030 0.01473 0.07107 0.08579 0.04218 D13 -3.07112 0.00042 0.00999 0.03220 0.04220 -3.02892 D14 -0.93277 -0.00019 0.01097 0.02162 0.03254 -0.90023 D15 1.17957 0.00115 0.01153 0.03290 0.04446 1.22402 D16 3.13280 -0.00015 0.00293 -0.02831 -0.02517 3.10764 D17 -0.00479 -0.00003 0.00397 -0.02198 -0.01782 -0.02261 D18 -0.00565 0.00062 -0.00129 0.05284 0.05136 0.04571 D19 3.13994 0.00074 -0.00025 0.05917 0.05871 -3.08453 D20 -3.13931 0.00006 0.00067 0.00230 0.00301 -3.13630 D21 0.00174 0.00008 0.00057 0.00332 0.00392 0.00566 D22 -0.00143 -0.00007 -0.00031 -0.00360 -0.00391 -0.00534 D23 3.13962 -0.00005 -0.00041 -0.00258 -0.00301 3.13662 D24 3.13864 -0.00007 -0.00095 -0.00367 -0.00460 3.13404 D25 -0.00763 -0.00012 -0.00111 -0.00619 -0.00728 -0.01491 D26 0.00118 0.00005 0.00013 0.00287 0.00300 0.00418 D27 3.13809 0.00000 -0.00003 0.00035 0.00032 3.13842 D28 0.00083 0.00004 0.00026 0.00202 0.00228 0.00311 D29 -3.14134 0.00002 0.00005 0.00125 0.00129 -3.14005 D30 -3.14021 0.00003 0.00037 0.00097 0.00135 -3.13886 D31 0.00081 0.00001 0.00015 0.00020 0.00036 0.00117 D32 0.00003 0.00000 -0.00004 0.00031 0.00027 0.00029 D33 -3.14128 0.00000 -0.00007 -0.00011 -0.00018 -3.14146 D34 -3.14099 0.00002 0.00017 0.00108 0.00126 -3.13973 D35 0.00089 0.00002 0.00015 0.00067 0.00082 0.00170 D36 -0.00027 -0.00002 -0.00013 -0.00102 -0.00116 -0.00143 D37 -3.14073 0.00000 -0.00006 -0.00040 -0.00045 -3.14118 D38 3.14104 -0.00002 -0.00011 -0.00061 -0.00072 3.14032 D39 0.00058 0.00000 -0.00004 0.00002 -0.00001 0.00057 D40 -0.00035 -0.00001 0.00009 -0.00059 -0.00049 -0.00084 D41 -3.13728 0.00005 0.00025 0.00192 0.00219 -3.13509 D42 3.14012 -0.00002 0.00002 -0.00121 -0.00120 3.13892 D43 0.00319 0.00003 0.00018 0.00129 0.00149 0.00468 D44 3.08721 0.00047 0.00424 0.02189 0.02612 3.11333 D45 -0.04002 0.00036 0.00250 0.01716 0.01964 -0.02037 D46 -0.02016 0.00035 0.00200 0.01349 0.01550 -0.00466 D47 3.13580 0.00023 0.00027 0.00875 0.00902 -3.13836 D48 -3.09298 -0.00035 0.00178 -0.01851 -0.01675 -3.10973 D49 0.00805 0.00043 0.00684 0.01428 0.02112 0.02917 D50 0.01351 -0.00022 0.00403 -0.00988 -0.00587 0.00764 D51 3.11454 0.00056 0.00909 0.02291 0.03200 -3.13665 D52 0.02923 -0.00043 -0.00374 -0.01674 -0.02048 0.00875 D53 -3.13260 -0.00034 -0.00199 -0.01397 -0.01596 3.13463 D54 -3.12688 -0.00031 -0.00198 -0.01194 -0.01393 -3.14080 D55 -0.00552 -0.00022 -0.00022 -0.00917 -0.00940 -0.01492 D56 -0.03152 0.00037 -0.00048 0.01625 0.01575 -0.01577 D57 -3.12499 -0.00023 0.00380 -0.01170 -0.00790 -3.13289 D58 3.13033 0.00028 -0.00224 0.01350 0.01124 3.14156 D59 0.03685 -0.00032 0.00204 -0.01445 -0.01241 0.02444 D60 0.02476 -0.00023 0.00651 -0.01254 -0.00601 0.01875 D61 3.10401 0.00061 0.05888 0.01118 0.06998 -3.10919 D62 3.11826 0.00036 0.00218 0.01533 0.01756 3.13581 D63 -0.08568 0.00120 0.05455 0.03904 0.09355 0.00787 D64 -0.01589 0.00016 -0.00832 0.00945 0.00113 -0.01476 D65 -3.11674 -0.00063 -0.01346 -0.02349 -0.03692 3.12953 D66 -3.09637 -0.00054 -0.06092 -0.01255 -0.07353 3.11328 D67 0.08597 -0.00132 -0.06605 -0.04550 -0.11158 -0.02561 Item Value Threshold Converged? Maximum Force 0.008313 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 1.038485 0.001800 NO RMS Displacement 0.246578 0.001200 NO Predicted change in Energy=-2.001438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129067 -0.244387 -0.201900 2 6 0 -0.062307 -0.353822 1.328809 3 6 0 1.155051 -0.094829 2.160467 4 6 0 0.977257 -0.213806 3.551701 5 6 0 2.039168 0.010919 4.421523 6 6 0 3.295475 0.361797 3.917913 7 6 0 3.476129 0.485045 2.539849 8 6 0 2.418109 0.260653 1.656822 9 1 0 2.573382 0.353762 0.589752 10 1 0 4.451817 0.757419 2.143886 11 1 0 4.127346 0.537871 4.596394 12 1 0 1.889824 -0.085462 5.494464 13 1 0 -0.005696 -0.484583 3.925386 14 8 0 -1.144241 -0.602352 1.868300 15 6 0 -0.728036 1.097704 -0.554166 16 6 0 0.028670 2.257769 -0.332020 17 6 0 -0.486060 3.505242 -0.679048 18 6 0 -1.763934 3.607321 -1.240856 19 6 0 -2.513060 2.455093 -1.469758 20 6 0 -2.001745 1.202735 -1.119818 21 1 0 -2.593381 0.304963 -1.289248 22 1 0 -3.494834 2.522741 -1.933769 23 1 0 -2.159231 4.581489 -1.517941 24 1 0 0.101922 4.402470 -0.498821 25 1 0 1.022048 2.174980 0.105869 26 8 0 1.140408 -0.424376 -0.830897 27 1 0 1.005877 -0.234073 -1.774198 28 1 0 -0.822742 -1.045313 -0.500573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536068 0.000000 3 C 2.692973 1.496894 0.000000 4 C 3.913363 2.457956 1.407587 0.000000 5 C 5.112971 3.756876 2.430067 1.390952 0.000000 6 C 5.391457 4.300031 2.806874 2.416519 1.398229 7 C 4.587668 3.832864 2.422311 2.785067 2.414612 8 C 3.193434 2.576361 1.405469 2.427290 2.801703 9 H 2.878840 2.827320 2.163341 3.412168 3.883993 10 H 5.243170 4.719802 3.405183 3.872698 3.400848 11 H 6.461626 5.387525 3.894688 3.402861 2.160728 12 H 6.045638 4.608200 3.414018 2.150250 1.087564 13 H 4.136111 2.600484 2.148065 1.085890 2.161746 14 O 2.333334 1.234260 2.372695 2.735975 4.126638 15 C 1.511311 2.468951 3.512461 4.635324 5.796206 16 C 2.510496 3.096294 3.607761 4.700190 5.629086 17 C 3.796687 4.370747 4.869969 5.819953 6.678540 18 C 4.311365 5.018901 5.813380 6.714443 7.711047 19 C 3.818125 4.661349 5.756359 6.672360 7.836069 20 C 2.538436 3.489995 4.733846 5.718753 6.961025 21 H 2.748991 3.700615 5.109902 6.037662 7.359340 22 H 4.688791 5.540873 6.725762 7.588061 8.793417 23 H 5.398389 6.071110 6.810514 7.650731 8.590338 24 H 4.662059 5.097991 5.329783 6.203462 6.873750 25 H 2.696873 3.011021 3.064490 4.193097 4.933819 26 O 1.428145 2.473021 3.009497 4.390687 5.346510 27 H 1.939155 3.283901 3.939953 5.326015 6.286070 28 H 1.100851 2.098347 3.449089 4.511355 5.790784 6 7 8 9 10 6 C 0.000000 7 C 1.395309 0.000000 8 C 2.427454 1.396243 0.000000 9 H 3.405604 2.152921 1.082320 0.000000 10 H 2.154256 1.087631 2.149413 2.471193 0.000000 11 H 1.087819 2.157835 3.411660 4.301382 2.483602 12 H 2.159029 3.401704 3.889264 4.971556 4.301236 13 H 3.407953 3.870788 3.402439 4.298944 4.958401 14 O 4.984132 4.793874 3.671490 4.045931 5.765483 15 C 6.060502 5.255786 3.935397 3.572304 5.850313 16 C 5.685829 4.824434 3.695049 3.309148 5.286340 17 C 6.731516 5.931428 4.941442 4.571856 6.316813 18 C 7.921107 7.176392 6.089845 5.722681 7.629809 19 C 8.194386 7.471842 6.237588 5.876144 8.028078 20 C 7.358427 6.626866 5.303995 4.957335 7.245587 21 H 7.861067 7.178674 5.813460 5.498041 7.850219 22 H 9.220638 8.529935 7.278206 6.920684 9.104554 23 H 8.781123 8.062494 7.049879 6.686828 8.469855 24 H 6.784789 5.997084 5.212118 4.866738 6.260343 25 H 4.794558 3.847422 2.831800 2.440822 4.233947 26 O 5.273858 4.200544 2.879328 2.162673 4.605584 27 H 6.164207 5.022975 3.743134 2.896701 5.311209 28 H 6.201829 5.483288 4.106460 3.831432 6.169601 11 12 13 14 15 11 H 0.000000 12 H 2.490297 0.000000 13 H 4.310186 2.492849 0.000000 14 O 6.044190 4.756237 2.354094 0.000000 15 C 7.100453 6.696193 4.805393 2.988605 0.000000 16 C 6.636751 6.550003 5.064305 3.794393 1.402749 17 C 7.610460 7.526634 6.111487 4.877962 2.422889 18 C 8.843201 8.505947 6.820934 5.269935 2.800501 19 C 9.196138 8.622076 6.635974 4.729088 2.422215 20 C 8.407312 7.781548 5.682019 3.594788 1.397615 21 H 8.936621 8.140657 5.874683 3.590729 2.155990 22 H 10.231343 9.538129 7.453039 5.454102 3.404293 23 H 9.656967 9.346074 7.741616 6.274475 3.887665 24 H 7.556480 7.697895 6.593063 5.674894 3.407840 25 H 5.699809 5.907587 4.766366 3.938597 2.158464 26 O 6.269228 6.378611 4.892792 3.540758 2.425776 27 H 7.136099 7.323721 5.794074 4.245754 2.503709 28 H 7.279349 6.649796 4.535537 2.431283 2.145778 16 17 18 19 20 16 C 0.000000 17 C 1.393401 0.000000 18 C 2.420889 1.399646 0.000000 19 C 2.791733 2.415939 1.393275 0.000000 20 C 2.419981 2.791615 2.419347 1.397248 0.000000 21 H 3.406594 3.880068 3.405274 2.159189 1.088455 22 H 3.879548 3.404754 2.156956 1.088009 2.152730 23 H 3.404849 2.159062 1.087217 2.156171 3.405772 24 H 2.152424 1.087760 2.159697 3.401929 3.879349 25 H 1.088761 2.158723 3.409833 3.880471 3.404540 26 O 2.945970 4.255626 4.985764 4.695457 3.550224 27 H 3.040409 4.172255 4.765775 4.439281 3.396825 28 H 3.415210 4.566482 4.804255 4.006163 2.612898 21 22 23 24 25 21 H 0.000000 22 H 2.479227 0.000000 23 H 4.304587 2.489014 0.000000 24 H 4.967795 4.304545 2.486657 0.000000 25 H 4.302864 4.968228 4.306806 2.484752 0.000000 26 O 3.831866 5.602436 6.034760 4.948451 2.765536 27 H 3.671565 5.280330 5.768294 4.892980 3.055888 28 H 2.362290 4.682429 5.872150 5.525698 3.760493 26 27 28 26 O 0.000000 27 H 0.971663 0.000000 28 H 2.085338 2.371513 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.704588 -1.069398 -0.977548 2 6 0 0.450976 -1.235140 0.020804 3 6 0 1.695073 -0.403141 0.047063 4 6 0 2.605066 -0.702924 1.078249 5 6 0 3.792168 0.011237 1.202792 6 6 0 4.089493 1.039065 0.302676 7 6 0 3.189009 1.343008 -0.718909 8 6 0 1.994912 0.632263 -0.854812 9 1 0 1.307965 0.874274 -1.655407 10 1 0 3.416564 2.141502 -1.421453 11 1 0 5.017378 1.598758 0.398192 12 1 0 4.488057 -0.230604 2.002821 13 1 0 2.356807 -1.502512 1.769756 14 8 0 0.250263 -2.083731 0.894306 15 6 0 -1.796829 -0.268043 -0.307547 16 6 0 -1.584275 1.096764 -0.062952 17 6 0 -2.587354 1.866497 0.522633 18 6 0 -3.806976 1.279420 0.878821 19 6 0 -4.022373 -0.074182 0.628667 20 6 0 -3.017627 -0.850074 0.044903 21 1 0 -3.184091 -1.909837 -0.139286 22 1 0 -4.978333 -0.531757 0.874694 23 1 0 -4.590458 1.884679 1.328108 24 1 0 -2.415366 2.922979 0.716251 25 1 0 -0.634150 1.550213 -0.340526 26 8 0 -0.299350 -0.463896 -2.205859 27 1 0 -1.112594 -0.312273 -2.715539 28 1 0 -1.059127 -2.096512 -1.154223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0913298 0.3122815 0.2977771 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.3441570572 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982539 0.185883 -0.007948 -0.001196 Ang= 21.45 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) = -686.855713983 A.U. after 16 cycles NFock= 16 Conv=0.92D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10241084D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1137068432 words. Actual scratch disk usage= 1121154448 words. GetIJB would need an additional 55111174 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054392184D+00 E2= -0.2889681148D+00 alpha-beta T2 = 0.5399177137D+00 E2= -0.1550568268D+01 beta-beta T2 = 0.1054392184D+00 E2= -0.2889681148D+00 ANorm= 0.1323176538D+01 E2 = -0.2128504498D+01 EUMP2 = -0.68898421848052D+03 IDoAtm=1111111111111111111111111111 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=3.59D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.70D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.33D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=8.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.45D-05 Max=2.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.39D-06 Max=7.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-06 Max=2.73D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.12D-07 Max=9.44D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.58D-07 Max=4.09D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.73D-08 Max=9.00D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.43D-08 Max=4.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.18D-09 Max=2.25D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=9.82D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.12D-10 Max=2.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.79D-10 Max=5.33D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.04D-10 Max=2.72D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.66D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.39D-11 Max=4.52D-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 -0.000554516 -0.000167292 -0.000770839 2 6 -0.001995243 0.001760011 -0.000499896 3 6 -0.000603342 -0.000191034 0.000388716 4 6 0.000244385 -0.000355434 -0.001011231 5 6 0.000256673 0.000053794 -0.000171100 6 6 0.000015067 0.000000203 0.000168843 7 6 0.000267950 0.000268811 -0.000170046 8 6 -0.000671133 0.000801641 -0.000031546 9 1 -0.000048225 -0.001133247 -0.000247953 10 1 -0.000063110 0.000067559 0.000014466 11 1 -0.000074523 -0.000074455 -0.000110470 12 1 -0.000072146 0.000015910 -0.000096348 13 1 -0.000037999 0.000009997 -0.000026184 14 8 0.001167763 -0.001695187 0.000374505 15 6 0.000870343 0.000963001 0.000935765 16 6 0.000996219 0.000257985 -0.000465541 17 6 -0.001266983 0.000836682 0.000725707 18 6 0.002909290 0.001180722 -0.000618644 19 6 -0.002086482 -0.002065391 -0.000730734 20 6 0.000277624 -0.000220433 -0.000108604 21 1 0.000251320 -0.000107472 -0.000060711 22 1 -0.000087279 0.000451756 0.001068332 23 1 -0.000267208 -0.000025535 0.000146118 24 1 -0.000064863 -0.000140372 -0.000077326 25 1 -0.000900475 0.000331373 -0.000439955 26 8 0.001844794 -0.002517354 0.004060333 27 1 -0.000438656 0.000781588 -0.002318707 28 1 0.000130756 0.000912172 0.000073050 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060333 RMS 0.000971721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111667 RMS 0.000813426 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.31D-03 DEPred=-2.00D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 2.4000D+00 1.9486D+00 Trust test= 1.15D+00 RLast= 6.50D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00530 0.01485 0.01527 0.01895 Eigenvalues --- 0.02327 0.02619 0.02739 0.02809 0.02821 Eigenvalues --- 0.02821 0.02834 0.02840 0.02844 0.02854 Eigenvalues --- 0.02857 0.02857 0.02860 0.02862 0.02868 Eigenvalues --- 0.02874 0.02934 0.03027 0.05881 0.06754 Eigenvalues --- 0.07698 0.13227 0.15984 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16033 Eigenvalues --- 0.16042 0.16685 0.18995 0.20817 0.21989 Eigenvalues --- 0.22003 0.22030 0.22183 0.23505 0.23671 Eigenvalues --- 0.25010 0.25455 0.28890 0.29152 0.31016 Eigenvalues --- 0.31879 0.33174 0.33224 0.33236 0.33249 Eigenvalues --- 0.33254 0.33288 0.33335 0.33350 0.33417 Eigenvalues --- 0.33552 0.42717 0.44024 0.49788 0.50061 Eigenvalues --- 0.50459 0.50511 0.51368 0.55180 0.56098 Eigenvalues --- 0.56300 0.56548 0.56604 0.56882 0.56896 Eigenvalues --- 0.60773 0.61699 0.98563 RFO step: Lambda=-8.12507783D-04 EMin= 2.35877476D-03 Quartic linear search produced a step of 0.21408. Iteration 1 RMS(Cart)= 0.12281379 RMS(Int)= 0.00283746 Iteration 2 RMS(Cart)= 0.00563450 RMS(Int)= 0.00008349 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00008342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90275 -0.00145 -0.00068 -0.00325 -0.00393 2.89882 R2 2.85596 0.00096 0.00020 0.00365 0.00384 2.85981 R3 2.69880 0.00070 0.00085 0.00243 0.00328 2.70208 R4 2.08031 -0.00077 -0.00048 -0.00286 -0.00333 2.07698 R5 2.82872 -0.00145 -0.00159 -0.00318 -0.00477 2.82395 R6 2.33241 -0.00052 0.00010 -0.00041 -0.00031 2.33210 R7 2.65995 -0.00124 -0.00044 -0.00249 -0.00293 2.65702 R8 2.65595 -0.00048 -0.00059 -0.00051 -0.00110 2.65485 R9 2.62852 0.00014 -0.00033 0.00019 -0.00015 2.62837 R10 2.05204 0.00002 0.00046 0.00022 0.00068 2.05271 R11 2.64227 0.00008 -0.00011 -0.00013 -0.00024 2.64203 R12 2.05520 -0.00009 -0.00002 -0.00025 -0.00026 2.05493 R13 2.63675 0.00000 -0.00003 -0.00011 -0.00014 2.63661 R14 2.05568 -0.00014 0.00004 -0.00035 -0.00030 2.05538 R15 2.63852 -0.00006 -0.00051 -0.00007 -0.00058 2.63794 R16 2.05533 -0.00004 -0.00002 -0.00010 -0.00012 2.05521 R17 2.04529 0.00014 0.00081 -0.00040 0.00042 2.04570 R18 2.65081 0.00074 -0.00010 0.00147 0.00134 2.65215 R19 2.64111 0.00002 -0.00018 0.00010 -0.00007 2.64104 R20 2.63315 0.00047 -0.00050 0.00067 0.00012 2.63327 R21 2.05746 -0.00102 0.00000 -0.00347 -0.00347 2.05399 R22 2.64495 -0.00087 0.00029 -0.00141 -0.00114 2.64381 R23 2.05557 -0.00016 0.00009 -0.00043 -0.00034 2.05522 R24 2.63291 0.00192 -0.00066 0.00396 0.00333 2.63624 R25 2.05454 0.00004 -0.00005 0.00011 0.00006 2.05460 R26 2.64042 -0.00007 -0.00068 -0.00059 -0.00123 2.63919 R27 2.05604 -0.00035 0.00032 -0.00076 -0.00044 2.05559 R28 2.05688 -0.00004 -0.00006 -0.00007 -0.00013 2.05675 R29 1.83618 0.00246 -0.00376 0.00748 0.00371 1.83989 A1 1.88890 0.00016 -0.00120 -0.00042 -0.00159 1.88731 A2 1.97282 -0.00241 -0.00221 -0.00805 -0.01027 1.96255 A3 1.81926 0.00048 0.00026 -0.00224 -0.00201 1.81725 A4 1.94073 0.00227 0.00148 0.01516 0.01662 1.95735 A5 1.91040 -0.00069 0.00077 -0.00418 -0.00343 1.90697 A6 1.92723 0.00007 0.00087 -0.00150 -0.00068 1.92655 A7 2.18544 -0.00411 -0.00550 -0.00939 -0.01534 2.17011 A8 1.99525 0.00300 0.00472 0.01118 0.01546 2.01070 A9 2.10004 0.00115 0.00026 0.00210 0.00192 2.10196 A10 2.01727 0.00159 0.00125 0.00286 0.00410 2.02137 A11 2.18404 -0.00204 -0.00234 -0.00279 -0.00513 2.17890 A12 2.08183 0.00045 0.00108 -0.00007 0.00101 2.08284 A13 2.10365 -0.00033 -0.00062 -0.00051 -0.00113 2.10252 A14 2.06638 0.00013 0.00052 0.00020 0.00072 2.06710 A15 2.11316 0.00020 0.00009 0.00031 0.00040 2.11356 A16 2.09585 0.00018 -0.00017 0.00091 0.00073 2.09658 A17 2.09183 -0.00017 0.00007 -0.00087 -0.00079 2.09104 A18 2.09550 -0.00001 0.00010 -0.00004 0.00006 2.09556 A19 2.08774 -0.00008 0.00040 -0.00036 0.00005 2.08778 A20 2.09794 0.00007 -0.00016 0.00030 0.00014 2.09808 A21 2.09751 0.00001 -0.00024 0.00005 -0.00019 2.09732 A22 2.10867 -0.00042 -0.00018 -0.00131 -0.00148 2.10719 A23 2.09189 0.00021 0.00012 0.00047 0.00059 2.09248 A24 2.08263 0.00020 0.00006 0.00083 0.00087 2.08350 A25 2.08863 0.00020 -0.00052 0.00136 0.00082 2.08945 A26 2.09900 -0.00047 0.00009 -0.00153 -0.00148 2.09752 A27 2.09553 0.00027 0.00043 0.00007 0.00045 2.09598 A28 2.07566 0.00258 -0.00006 0.01202 0.01190 2.08756 A29 2.12030 -0.00245 0.00020 -0.01115 -0.01100 2.10929 A30 2.08698 -0.00012 -0.00008 -0.00060 -0.00068 2.08630 A31 2.09632 0.00004 0.00029 0.00016 0.00041 2.09674 A32 2.08632 0.00024 0.00020 0.00215 0.00235 2.08867 A33 2.10051 -0.00028 -0.00048 -0.00226 -0.00274 2.09777 A34 2.09732 0.00001 -0.00014 -0.00029 -0.00044 2.09688 A35 2.09152 -0.00001 -0.00011 -0.00006 -0.00017 2.09135 A36 2.09424 0.00000 0.00027 0.00039 0.00066 2.09490 A37 2.09039 0.00025 -0.00041 0.00140 0.00093 2.09132 A38 2.09393 0.00008 -0.00028 0.00064 0.00021 2.09414 A39 2.09860 -0.00031 0.00085 -0.00158 -0.00088 2.09773 A40 2.09825 -0.00053 0.00080 -0.00219 -0.00147 2.09677 A41 2.09881 -0.00013 -0.00257 -0.00487 -0.00770 2.09111 A42 2.08605 0.00066 0.00210 0.00710 0.00893 2.09498 A43 2.09696 0.00037 -0.00038 0.00181 0.00140 2.09837 A44 2.09022 -0.00041 0.00049 -0.00232 -0.00200 2.08822 A45 2.09600 0.00005 0.00004 0.00055 0.00042 2.09642 A46 1.85440 -0.00030 0.00166 -0.00326 -0.00159 1.85281 D1 -1.72320 -0.00042 0.05742 0.05024 0.10763 -1.61557 D2 1.34294 0.00026 0.04190 0.11008 0.15201 1.49494 D3 0.43432 0.00098 0.05692 0.06389 0.12077 0.55509 D4 -2.78273 0.00165 0.04140 0.12373 0.16514 -2.61759 D5 2.52761 0.00007 0.05695 0.05631 0.11324 2.64086 D6 -0.68944 0.00074 0.04143 0.11615 0.15762 -0.53182 D7 1.23541 -0.00027 0.01598 0.05393 0.06992 1.30533 D8 -1.93025 -0.00006 0.01830 0.06667 0.08497 -1.84529 D9 -0.94132 0.00114 0.01863 0.05426 0.07290 -0.86843 D10 2.17620 0.00136 0.02094 0.06700 0.08794 2.26414 D11 -3.07535 0.00003 0.01605 0.04895 0.06501 -3.01034 D12 0.04218 0.00024 0.01837 0.06169 0.08005 0.12223 D13 -3.02892 -0.00018 0.00903 0.00722 0.01629 -3.01263 D14 -0.90023 -0.00002 0.00697 0.01212 0.01905 -0.88118 D15 1.22402 0.00069 0.00952 0.01606 0.02559 1.24962 D16 3.10764 0.00020 -0.00539 0.02417 0.01875 3.12639 D17 -0.02261 0.00018 -0.00381 0.02422 0.02037 -0.00224 D18 0.04571 -0.00057 0.01100 -0.03933 -0.02830 0.01742 D19 -3.08453 -0.00058 0.01257 -0.03928 -0.02668 -3.11121 D20 -3.13630 0.00017 0.00065 0.00640 0.00706 -3.12924 D21 0.00566 0.00005 0.00084 0.00201 0.00286 0.00852 D22 -0.00534 0.00016 -0.00084 0.00633 0.00549 0.00015 D23 3.13662 0.00005 -0.00064 0.00194 0.00129 3.13791 D24 3.13404 -0.00017 -0.00098 -0.00744 -0.00842 3.12562 D25 -0.01491 -0.00054 -0.00156 -0.02246 -0.02400 -0.03891 D26 0.00418 -0.00019 0.00064 -0.00741 -0.00677 -0.00259 D27 3.13842 -0.00056 0.00007 -0.02242 -0.02235 3.11607 D28 0.00311 -0.00003 0.00049 -0.00134 -0.00085 0.00225 D29 -3.14005 -0.00007 0.00028 -0.00263 -0.00235 3.14079 D30 -3.13886 0.00008 0.00029 0.00317 0.00346 -3.13540 D31 0.00117 0.00005 0.00008 0.00189 0.00196 0.00313 D32 0.00029 -0.00007 0.00006 -0.00255 -0.00250 -0.00220 D33 -3.14146 0.00003 -0.00004 0.00124 0.00121 -3.14025 D34 -3.13973 -0.00003 0.00027 -0.00127 -0.00100 -3.14073 D35 0.00170 0.00006 0.00017 0.00253 0.00270 0.00441 D36 -0.00143 0.00004 -0.00025 0.00142 0.00117 -0.00026 D37 -3.14118 0.00015 -0.00010 0.00572 0.00563 -3.13556 D38 3.14032 -0.00006 -0.00015 -0.00238 -0.00253 3.13779 D39 0.00057 0.00005 0.00000 0.00193 0.00193 0.00249 D40 -0.00084 0.00009 -0.00011 0.00360 0.00350 0.00265 D41 -3.13509 0.00047 0.00047 0.01859 0.01907 -3.11602 D42 3.13892 -0.00002 -0.00026 -0.00068 -0.00094 3.13799 D43 0.00468 0.00036 0.00032 0.01431 0.01464 0.01931 D44 3.11333 0.00028 0.00559 0.01496 0.02063 3.13396 D45 -0.02037 0.00014 0.00421 0.00924 0.01350 -0.00687 D46 -0.00466 0.00011 0.00332 0.00262 0.00594 0.00127 D47 -3.13836 -0.00003 0.00193 -0.00310 -0.00120 -3.13956 D48 -3.10973 -0.00047 -0.00359 -0.02019 -0.02369 -3.13342 D49 0.02917 -0.00011 0.00452 -0.00518 -0.00063 0.02854 D50 0.00764 -0.00022 -0.00126 -0.00720 -0.00849 -0.00085 D51 -3.13665 0.00014 0.00685 0.00782 0.01458 -3.12207 D52 0.00875 -0.00016 -0.00439 -0.00570 -0.01005 -0.00130 D53 3.13463 -0.00006 -0.00342 -0.00209 -0.00552 3.12911 D54 -3.14080 -0.00001 -0.00298 0.00009 -0.00286 3.13953 D55 -0.01492 0.00009 -0.00201 0.00370 0.00168 -0.01325 D56 -0.01577 0.00032 0.00337 0.01333 0.01667 0.00090 D57 -3.13289 -0.00021 -0.00169 -0.00793 -0.00968 3.14061 D58 3.14156 0.00023 0.00241 0.00972 0.01213 -3.12949 D59 0.02444 -0.00030 -0.00266 -0.01154 -0.01422 0.01022 D60 0.01875 -0.00045 -0.00129 -0.01795 -0.01924 -0.00048 D61 -3.10919 -0.00072 0.01498 -0.02053 -0.00571 -3.11490 D62 3.13581 0.00009 0.00376 0.00340 0.00719 -3.14018 D63 0.00787 -0.00018 0.02003 0.00082 0.02072 0.02859 D64 -0.01476 0.00040 0.00024 0.01496 0.01522 0.00046 D65 3.12953 0.00003 -0.00790 -0.00010 -0.00795 3.12158 D66 3.11328 0.00066 -0.01574 0.01743 0.00153 3.11482 D67 -0.02561 0.00030 -0.02389 0.00237 -0.02164 -0.04725 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.489626 0.001800 NO RMS Displacement 0.124843 0.001200 NO Predicted change in Energy=-7.740132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141227 -0.304336 -0.224444 2 6 0 -0.088566 -0.440159 1.302612 3 6 0 1.106182 -0.110476 2.137496 4 6 0 0.950873 -0.283730 3.524145 5 6 0 1.996980 0.008605 4.392897 6 6 0 3.213815 0.481033 3.892092 7 6 0 3.372758 0.654630 2.516852 8 6 0 2.330528 0.361580 1.635650 9 1 0 2.472979 0.477530 0.568806 10 1 0 4.319329 1.016518 2.122077 11 1 0 4.033211 0.708891 4.570082 12 1 0 1.864922 -0.128616 5.463514 13 1 0 -0.003026 -0.646177 3.896496 14 8 0 -1.136272 -0.819743 1.832911 15 6 0 -0.686410 1.067723 -0.556776 16 6 0 0.131739 2.196620 -0.395778 17 6 0 -0.356049 3.464242 -0.707137 18 6 0 -1.662808 3.616785 -1.182993 19 6 0 -2.477702 2.496042 -1.344268 20 6 0 -1.991171 1.224626 -1.032388 21 1 0 -2.633257 0.352501 -1.140610 22 1 0 -3.485141 2.612036 -1.737796 23 1 0 -2.041098 4.607134 -1.424276 24 1 0 0.278367 4.336813 -0.569438 25 1 0 1.147469 2.076945 -0.027846 26 8 0 1.128120 -0.543123 -0.837875 27 1 0 1.020677 -0.318636 -1.779158 28 1 0 -0.867073 -1.068287 -0.536726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533989 0.000000 3 C 2.678129 1.494371 0.000000 4 C 3.904488 2.457664 1.406035 0.000000 5 C 5.098010 3.755097 2.427866 1.390874 0.000000 6 C 5.368331 4.296478 2.805460 2.416849 1.398100 7 C 4.558773 3.828016 2.422120 2.785801 2.414469 8 C 3.164327 2.570159 1.404887 2.426167 2.799689 9 H 2.841590 2.818180 2.162099 3.410330 3.882027 10 H 5.210314 4.714124 3.405093 3.873362 3.400855 11 H 6.437394 5.383839 3.893114 3.402953 2.160562 12 H 6.033936 4.607198 3.411511 2.149581 1.087423 13 H 4.137404 2.603458 2.147417 1.086249 2.162216 14 O 2.342749 1.234094 2.371589 2.739298 4.130007 15 C 1.513345 2.467479 3.443928 4.600113 5.729012 16 C 2.521635 3.144148 3.562261 4.710511 5.585512 17 C 3.805432 4.399430 4.796734 5.801645 6.594582 18 C 4.313840 5.011514 5.708365 6.648496 7.583111 19 C 3.815133 4.619007 5.635676 6.571431 7.689291 20 C 2.532348 3.441458 4.628634 5.629631 6.842351 21 H 2.735143 3.615674 4.994370 5.916985 7.223369 22 H 4.687987 5.486046 6.596227 7.466706 8.626523 23 H 5.401077 6.059989 6.696823 7.573593 8.443462 24 H 4.672830 5.143800 5.271731 6.209598 6.805277 25 H 2.714754 3.103823 3.078185 4.269436 4.954056 26 O 1.429881 2.464268 3.006742 4.373319 5.331069 27 H 1.940969 3.277575 3.923114 5.303878 6.257357 28 H 1.099088 2.093748 3.458699 4.517868 5.802041 6 7 8 9 10 6 C 0.000000 7 C 1.395236 0.000000 8 C 2.426107 1.395937 0.000000 9 H 3.404861 2.153102 1.082540 0.000000 10 H 2.154496 1.087568 2.149624 2.472279 0.000000 11 H 1.087658 2.157521 3.410373 4.300937 2.483793 12 H 2.158832 3.401450 3.887110 4.969438 4.301238 13 H 3.408620 3.871878 3.401834 4.297307 4.959422 14 O 4.985530 4.793006 3.667852 4.038264 5.763597 15 C 5.945451 5.108295 3.795693 3.405437 5.677702 16 C 5.552320 4.622267 3.511231 3.060571 5.026743 17 C 6.541893 5.673802 4.725765 4.307189 5.987901 18 C 7.705250 6.915211 5.872635 5.479822 7.312375 19 C 7.992064 7.247547 6.046066 5.678335 7.772012 20 C 7.203840 6.457068 5.151733 4.801105 7.058070 21 H 7.715754 7.038503 5.687430 5.386222 7.708728 22 H 9.006266 8.304472 7.089901 6.736150 8.851782 23 H 8.538301 7.775900 6.819017 6.434508 8.119370 24 H 6.587044 5.714798 4.987611 4.583229 5.882005 25 H 4.709845 3.667476 2.666332 2.161272 3.975848 26 O 5.269877 4.210369 2.895272 2.197528 4.623592 27 H 6.132895 4.993519 3.720124 2.873325 5.280471 28 H 6.218398 5.501723 4.121697 3.842877 6.189863 11 12 13 14 15 11 H 0.000000 12 H 2.490204 0.000000 13 H 4.310584 2.492517 0.000000 14 O 6.045857 4.760893 2.360669 0.000000 15 C 6.977697 6.647136 4.820384 3.078231 0.000000 16 C 6.488034 6.537732 5.150075 3.958958 1.403459 17 C 7.396391 7.477852 6.181716 5.041142 2.423850 18 C 8.602229 8.405294 6.835857 5.390334 2.800575 19 C 8.975825 8.490766 6.592661 4.784175 2.422595 20 C 8.242986 7.674467 5.634405 3.622186 1.397578 21 H 8.785261 8.004969 5.769568 3.529440 2.154673 22 H 9.996844 9.380469 7.381486 5.481263 3.407727 23 H 9.382209 9.226373 7.749944 6.393667 3.887823 24 H 7.326346 7.671618 6.697309 5.861958 3.408505 25 H 5.598216 5.961063 4.913197 4.131428 2.159030 26 O 6.265229 6.357845 4.868715 3.512419 2.442614 27 H 7.102396 7.294187 5.776531 4.236813 2.516020 28 H 7.297303 6.659554 4.536321 2.397795 2.143730 16 17 18 19 20 16 C 0.000000 17 C 1.393465 0.000000 18 C 2.420119 1.399045 0.000000 19 C 2.792574 2.417594 1.395037 0.000000 20 C 2.420081 2.792005 2.419283 1.396597 0.000000 21 H 3.405988 3.880271 3.405748 2.158806 1.088388 22 H 3.880129 3.402900 2.153654 1.087774 2.157419 23 H 3.404351 2.158676 1.087249 2.157251 3.405500 24 H 2.152228 1.087577 2.159409 3.403632 3.879540 25 H 1.086924 2.155596 3.406336 3.879494 3.403911 26 O 2.948630 4.275374 5.021277 4.742880 3.590647 27 H 3.005073 4.165905 4.800421 4.511120 3.465624 28 H 3.417179 4.564428 4.795911 3.993832 2.601293 21 22 23 24 25 21 H 0.000000 22 H 2.487536 0.000000 23 H 4.304999 2.482734 0.000000 24 H 4.967749 4.301616 2.486712 0.000000 25 H 4.301842 4.967024 4.303351 2.481061 0.000000 26 O 3.878370 5.661013 6.075603 4.960636 2.742495 27 H 3.769537 5.375216 5.810647 4.866996 2.970182 28 H 2.345788 4.673503 5.863146 5.525234 3.769592 26 27 28 26 O 0.000000 27 H 0.973628 0.000000 28 H 2.085015 2.381012 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.711668 -1.155900 -0.948974 2 6 0 0.454102 -1.301345 0.037409 3 6 0 1.655180 -0.412496 0.059865 4 6 0 2.608275 -0.696063 1.053914 5 6 0 3.756530 0.079917 1.171797 6 6 0 3.970761 1.152863 0.301410 7 6 0 3.027859 1.438232 -0.686610 8 6 0 1.873361 0.664225 -0.815792 9 1 0 1.160182 0.880176 -1.601053 10 1 0 3.192807 2.268353 -1.369615 11 1 0 4.868798 1.759826 0.391544 12 1 0 4.486264 -0.148475 1.944983 13 1 0 2.423139 -1.529731 1.725226 14 8 0 0.330422 -2.206157 0.867474 15 6 0 -1.766824 -0.282401 -0.305656 16 6 0 -1.557605 1.102163 -0.211287 17 6 0 -2.525874 1.917913 0.370740 18 6 0 -3.711263 1.360418 0.862043 19 6 0 -3.921605 -0.015521 0.768896 20 6 0 -2.952378 -0.835161 0.186425 21 1 0 -3.108609 -1.910836 0.130727 22 1 0 -4.853860 -0.445632 1.128280 23 1 0 -4.464637 1.999168 1.316508 24 1 0 -2.353502 2.988680 0.451803 25 1 0 -0.637205 1.534645 -0.594988 26 8 0 -0.292605 -0.648655 -2.218481 27 1 0 -1.106765 -0.480985 -2.725416 28 1 0 -1.102258 -2.177754 -1.055035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0306132 0.3265275 0.3046279 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.0329959419 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.017753 -0.003854 -0.003644 Ang= 2.12 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) = -686.855653360 A.U. after 15 cycles NFock= 15 Conv=0.64D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1139905944 words. Actual scratch disk usage= 1124054424 words. GetIJB would need an additional 55118532 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055160226D+00 E2= -0.2891011247D+00 alpha-beta T2 = 0.5400201975D+00 E2= -0.1550834671D+01 beta-beta T2 = 0.1055160226D+00 E2= -0.2891011247D+00 ANorm= 0.1323273306D+01 E2 = -0.2129036921D+01 EUMP2 = -0.68898469028063D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=7.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.79D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=8.17D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.52D-05 Max=2.15D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.62D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.41D-06 Max=6.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-06 Max=2.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.15D-07 Max=9.05D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.58D-07 Max=3.75D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.80D-08 Max=9.55D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.47D-08 Max=4.49D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.49D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.63D-09 Max=9.82D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.36D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.80D-10 Max=5.48D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.04D-10 Max=2.34D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.63D-11 Max=1.05D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.40D-11 Max=5.08D-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 -0.000576358 0.002083011 -0.000905070 2 6 -0.000147907 -0.005001408 -0.000911336 3 6 -0.000278129 0.000950272 0.000196065 4 6 -0.000146706 0.000230539 -0.000338219 5 6 0.000343082 0.000076423 0.000198986 6 6 -0.000065978 -0.000014132 0.000276782 7 6 0.000449854 -0.000162113 -0.000482456 8 6 -0.000278132 0.000582089 0.000241888 9 1 0.000516013 -0.001512033 0.000147369 10 1 -0.000022802 0.000097514 0.000026636 11 1 -0.000049310 0.000039716 -0.000020718 12 1 0.000027544 -0.000067570 0.000015981 13 1 0.000176145 0.000060089 -0.000123120 14 8 0.000218188 0.001133748 0.000131666 15 6 0.002233362 0.000596128 0.000299011 16 6 0.000322522 -0.000364242 -0.000797080 17 6 -0.001455428 0.000597577 0.000233795 18 6 0.001758202 0.000545167 0.000302626 19 6 -0.000626633 0.000057619 -0.001094920 20 6 -0.001294382 -0.000053918 0.000585559 21 1 0.000290274 -0.000165569 -0.000646114 22 1 -0.000238467 -0.000484182 0.001110943 23 1 -0.000127142 -0.000069285 -0.000216837 24 1 0.000079926 -0.000063386 -0.000291482 25 1 -0.001041672 0.000679171 -0.000254808 26 8 0.000331273 -0.000296640 0.003224242 27 1 -0.000219797 0.000211497 -0.000718181 28 1 -0.000177542 0.000313918 -0.000191210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005001408 RMS 0.000905468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004460880 RMS 0.000825462 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -4.72D-04 DEPred=-7.74D-04 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 3.2771D+00 1.2038D+00 Trust test= 6.10D-01 RLast= 4.01D-01 DXMaxT set to 1.95D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00329 0.00766 0.01471 0.01708 0.01870 Eigenvalues --- 0.02336 0.02563 0.02729 0.02796 0.02812 Eigenvalues --- 0.02821 0.02824 0.02836 0.02843 0.02851 Eigenvalues --- 0.02854 0.02857 0.02859 0.02860 0.02862 Eigenvalues --- 0.02868 0.02937 0.03340 0.05804 0.06761 Eigenvalues --- 0.07717 0.13045 0.15939 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16030 Eigenvalues --- 0.16063 0.16687 0.17822 0.21487 0.21899 Eigenvalues --- 0.21999 0.22076 0.22103 0.23168 0.23583 Eigenvalues --- 0.23980 0.25059 0.28876 0.29074 0.31054 Eigenvalues --- 0.31881 0.33123 0.33218 0.33228 0.33238 Eigenvalues --- 0.33249 0.33254 0.33293 0.33335 0.33434 Eigenvalues --- 0.33525 0.42497 0.43957 0.49420 0.50137 Eigenvalues --- 0.50445 0.50515 0.51397 0.53708 0.55984 Eigenvalues --- 0.56286 0.56551 0.56602 0.56647 0.56895 Eigenvalues --- 0.59617 0.61596 0.98545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.91643299D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.77493 0.22507 Iteration 1 RMS(Cart)= 0.12200612 RMS(Int)= 0.00408804 Iteration 2 RMS(Cart)= 0.00706210 RMS(Int)= 0.00007336 Iteration 3 RMS(Cart)= 0.00001842 RMS(Int)= 0.00007260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89882 -0.00029 0.00088 -0.00501 -0.00412 2.89470 R2 2.85981 0.00136 -0.00087 0.00850 0.00763 2.86744 R3 2.70208 -0.00096 -0.00074 0.00388 0.00314 2.70523 R4 2.07698 -0.00005 0.00075 -0.00527 -0.00452 2.07246 R5 2.82395 0.00068 0.00107 -0.00678 -0.00571 2.81825 R6 2.33210 -0.00048 0.00007 -0.00116 -0.00109 2.33101 R7 2.65702 -0.00024 0.00066 -0.00537 -0.00472 2.65230 R8 2.65485 0.00012 0.00025 -0.00203 -0.00176 2.65309 R9 2.62837 0.00046 0.00003 -0.00033 -0.00032 2.62805 R10 2.05271 -0.00022 -0.00015 0.00074 0.00059 2.05330 R11 2.64203 -0.00003 0.00005 -0.00114 -0.00111 2.64091 R12 2.05493 0.00002 0.00006 -0.00033 -0.00027 2.05466 R13 2.63661 0.00018 0.00003 -0.00064 -0.00060 2.63601 R14 2.05538 -0.00004 0.00007 -0.00054 -0.00048 2.05490 R15 2.63794 0.00005 0.00013 -0.00138 -0.00122 2.63671 R16 2.05521 0.00000 0.00003 -0.00017 -0.00014 2.05507 R17 2.04570 -0.00024 -0.00009 -0.00043 -0.00053 2.04518 R18 2.65215 0.00013 -0.00030 0.00149 0.00120 2.65336 R19 2.64104 0.00109 0.00002 0.00053 0.00055 2.64159 R20 2.63327 0.00088 -0.00003 0.00088 0.00086 2.63412 R21 2.05399 -0.00113 0.00078 -0.00767 -0.00689 2.04710 R22 2.64381 -0.00090 0.00026 -0.00397 -0.00372 2.64009 R23 2.05522 -0.00004 0.00008 -0.00067 -0.00060 2.05463 R24 2.63624 0.00055 -0.00075 0.00589 0.00513 2.64137 R25 2.05460 0.00003 -0.00001 0.00029 0.00028 2.05488 R26 2.63919 -0.00014 0.00028 -0.00237 -0.00210 2.63709 R27 2.05559 -0.00023 0.00010 -0.00150 -0.00140 2.05420 R28 2.05675 0.00003 0.00003 -0.00004 -0.00001 2.05675 R29 1.83989 0.00077 -0.00084 0.00688 0.00605 1.84594 A1 1.88731 0.00242 0.00036 0.00734 0.00772 1.89502 A2 1.96255 -0.00303 0.00231 -0.02000 -0.01788 1.94467 A3 1.81725 -0.00008 0.00045 -0.00836 -0.00795 1.80930 A4 1.95735 0.00156 -0.00374 0.03272 0.02903 1.98638 A5 1.90697 -0.00190 0.00077 -0.01692 -0.01613 1.89084 A6 1.92655 0.00090 0.00015 0.00185 0.00195 1.92850 A7 2.17011 -0.00133 0.00345 -0.02189 -0.01838 2.15173 A8 2.01070 0.00093 -0.00348 0.02248 0.01906 2.02976 A9 2.10196 0.00037 -0.00043 -0.00038 -0.00075 2.10121 A10 2.02137 0.00058 -0.00092 0.00572 0.00477 2.02615 A11 2.17890 -0.00024 0.00116 -0.00542 -0.00430 2.17461 A12 2.08284 -0.00034 -0.00023 -0.00024 -0.00042 2.08241 A13 2.10252 0.00012 0.00025 -0.00080 -0.00056 2.10196 A14 2.06710 -0.00011 -0.00016 0.00079 0.00062 2.06772 A15 2.11356 -0.00001 -0.00009 -0.00001 -0.00011 2.11345 A16 2.09658 0.00006 -0.00016 0.00140 0.00121 2.09779 A17 2.09104 -0.00002 0.00018 -0.00155 -0.00136 2.08968 A18 2.09556 -0.00004 -0.00001 0.00015 0.00015 2.09571 A19 2.08778 -0.00007 -0.00001 -0.00056 -0.00057 2.08721 A20 2.09808 0.00003 -0.00003 0.00044 0.00040 2.09848 A21 2.09732 0.00004 0.00004 0.00009 0.00012 2.09743 A22 2.10719 -0.00021 0.00033 -0.00252 -0.00213 2.10506 A23 2.09248 0.00008 -0.00013 0.00116 0.00099 2.09346 A24 2.08350 0.00013 -0.00020 0.00132 0.00108 2.08459 A25 2.08945 0.00044 -0.00018 0.00269 0.00237 2.09182 A26 2.09752 -0.00020 0.00033 -0.00225 -0.00216 2.09536 A27 2.09598 -0.00026 -0.00010 -0.00128 -0.00163 2.09436 A28 2.08756 0.00446 -0.00268 0.03111 0.02836 2.11592 A29 2.10929 -0.00359 0.00248 -0.02764 -0.02523 2.08406 A30 2.08630 -0.00087 0.00015 -0.00328 -0.00317 2.08312 A31 2.09674 0.00005 -0.00009 0.00082 0.00073 2.09747 A32 2.08867 0.00053 -0.00053 0.00580 0.00525 2.09392 A33 2.09777 -0.00058 0.00062 -0.00661 -0.00602 2.09175 A34 2.09688 0.00047 0.00010 0.00055 0.00064 2.09752 A35 2.09135 -0.00024 0.00004 -0.00081 -0.00078 2.09057 A36 2.09490 -0.00023 -0.00015 0.00035 0.00020 2.09509 A37 2.09132 -0.00010 -0.00021 0.00104 0.00065 2.09197 A38 2.09414 0.00025 -0.00005 0.00159 0.00139 2.09553 A39 2.09773 -0.00015 0.00020 -0.00270 -0.00266 2.09507 A40 2.09677 -0.00024 0.00033 -0.00375 -0.00344 2.09334 A41 2.09111 0.00072 0.00173 -0.00918 -0.00743 2.08368 A42 2.09498 -0.00047 -0.00201 0.01288 0.01088 2.10587 A43 2.09837 0.00069 -0.00032 0.00459 0.00419 2.10255 A44 2.08822 -0.00045 0.00045 -0.00514 -0.00478 2.08344 A45 2.09642 -0.00024 -0.00010 -0.00001 -0.00018 2.09624 A46 1.85281 -0.00026 0.00036 -0.00384 -0.00348 1.84933 D1 -1.61557 -0.00142 -0.02422 -0.00651 -0.03068 -1.64624 D2 1.49494 -0.00230 -0.03421 0.00111 -0.03308 1.46186 D3 0.55509 0.00026 -0.02718 0.02702 -0.00024 0.55484 D4 -2.61759 -0.00061 -0.03717 0.03464 -0.00265 -2.62024 D5 2.64086 -0.00029 -0.02549 0.01363 -0.01177 2.62908 D6 -0.53182 -0.00116 -0.03547 0.02125 -0.01418 -0.54600 D7 1.30533 -0.00003 -0.01574 0.17095 0.15529 1.46062 D8 -1.84529 0.00007 -0.01912 0.19682 0.17782 -1.66747 D9 -0.86843 0.00104 -0.01641 0.16898 0.15241 -0.71602 D10 2.26414 0.00114 -0.01979 0.19485 0.17493 2.43907 D11 -3.01034 0.00018 -0.01463 0.15646 0.14185 -2.86849 D12 0.12223 0.00028 -0.01802 0.18233 0.16437 0.28660 D13 -3.01263 -0.00115 -0.00367 0.01551 0.01191 -3.00072 D14 -0.88118 0.00093 -0.00429 0.03466 0.03025 -0.85093 D15 1.24962 0.00022 -0.00576 0.03697 0.03127 1.28089 D16 3.12639 -0.00167 -0.00422 -0.03910 -0.04329 3.08310 D17 -0.00224 -0.00196 -0.00458 -0.04489 -0.04945 -0.05169 D18 0.01742 -0.00076 0.00637 -0.04745 -0.04111 -0.02369 D19 -3.11121 -0.00105 0.00600 -0.05324 -0.04726 3.12471 D20 -3.12924 -0.00003 -0.00159 0.00924 0.00763 -3.12161 D21 0.00852 -0.00011 -0.00064 0.00086 0.00020 0.00872 D22 0.00015 0.00024 -0.00124 0.01464 0.01341 0.01356 D23 3.13791 0.00016 -0.00029 0.00627 0.00597 -3.13930 D24 3.12562 0.00013 0.00190 -0.00870 -0.00683 3.11880 D25 -0.03891 -0.00060 0.00540 -0.05094 -0.04555 -0.08446 D26 -0.00259 -0.00018 0.00152 -0.01471 -0.01320 -0.01579 D27 3.11607 -0.00090 0.00503 -0.05696 -0.05192 3.06414 D28 0.00225 -0.00009 0.00019 -0.00380 -0.00361 -0.00136 D29 3.14079 -0.00006 0.00053 -0.00502 -0.00450 3.13629 D30 -3.13540 0.00000 -0.00078 0.00481 0.00402 -3.13138 D31 0.00313 0.00003 -0.00044 0.00358 0.00313 0.00626 D32 -0.00220 -0.00012 0.00056 -0.00698 -0.00642 -0.00863 D33 -3.14025 0.00003 -0.00027 0.00266 0.00239 -3.13786 D34 -3.14073 -0.00016 0.00023 -0.00575 -0.00553 3.13692 D35 0.00441 0.00000 -0.00061 0.00390 0.00328 0.00769 D36 -0.00026 0.00019 -0.00026 0.00685 0.00659 0.00633 D37 -3.13556 0.00025 -0.00127 0.01497 0.01370 -3.12186 D38 3.13779 0.00003 0.00057 -0.00279 -0.00222 3.13557 D39 0.00249 0.00009 -0.00043 0.00533 0.00489 0.00738 D40 0.00265 -0.00004 -0.00079 0.00407 0.00328 0.00594 D41 -3.11602 0.00068 -0.00429 0.04630 0.04199 -3.07403 D42 3.13799 -0.00010 0.00021 -0.00400 -0.00379 3.13419 D43 0.01931 0.00062 -0.00329 0.03822 0.03492 0.05423 D44 3.13396 0.00011 -0.00464 0.03387 0.02949 -3.11974 D45 -0.00687 0.00004 -0.00304 0.02184 0.01899 0.01212 D46 0.00127 0.00002 -0.00134 0.00847 0.00709 0.00836 D47 -3.13956 -0.00005 0.00027 -0.00355 -0.00340 3.14022 D48 -3.13342 -0.00027 0.00533 -0.04253 -0.03692 3.11285 D49 0.02854 -0.00031 0.00014 -0.01080 -0.01044 0.01811 D50 -0.00085 -0.00014 0.00191 -0.01650 -0.01466 -0.01551 D51 -3.12207 -0.00018 -0.00328 0.01523 0.01182 -3.11025 D52 -0.00130 0.00002 0.00226 -0.01322 -0.01091 -0.01222 D53 3.12911 0.00014 0.00124 -0.00401 -0.00276 3.12635 D54 3.13953 0.00009 0.00064 -0.00112 -0.00043 3.13910 D55 -0.01325 0.00021 -0.00038 0.00808 0.00772 -0.00552 D56 0.00090 0.00005 -0.00375 0.02589 0.02213 0.02304 D57 3.14061 -0.00003 0.00218 -0.01580 -0.01365 3.12695 D58 -3.12949 -0.00006 -0.00273 0.01667 0.01397 -3.11552 D59 0.01022 -0.00014 0.00320 -0.02502 -0.02182 -0.01160 D60 -0.00048 -0.00017 0.00433 -0.03391 -0.02958 -0.03006 D61 -3.11490 -0.00045 0.00128 -0.03182 -0.03048 3.13781 D62 -3.14018 -0.00009 -0.00162 0.00786 0.00619 -3.13399 D63 0.02859 -0.00037 -0.00466 0.00995 0.00529 0.03388 D64 0.00046 0.00021 -0.00343 0.02935 0.02598 0.02644 D65 3.12158 0.00025 0.00179 -0.00260 -0.00075 3.12084 D66 3.11482 0.00052 -0.00035 0.02691 0.02660 3.14141 D67 -0.04725 0.00055 0.00487 -0.00503 -0.00013 -0.04737 Item Value Threshold Converged? Maximum Force 0.004461 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.544414 0.001800 NO RMS Displacement 0.122203 0.001200 NO Predicted change in Energy=-7.485345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067482 -0.264466 -0.257336 2 6 0 -0.076084 -0.437003 1.264699 3 6 0 1.098810 -0.128746 2.129993 4 6 0 0.901939 -0.272179 3.512234 5 6 0 1.930074 0.014607 4.403721 6 6 0 3.171315 0.447494 3.929411 7 6 0 3.375688 0.580136 2.555938 8 6 0 2.350815 0.292002 1.654026 9 1 0 2.538440 0.337700 0.589132 10 1 0 4.344935 0.898840 2.179597 11 1 0 3.976758 0.668586 4.625710 12 1 0 1.763482 -0.095742 5.472480 13 1 0 -0.071686 -0.600673 3.865443 14 8 0 -1.136802 -0.818744 1.765414 15 6 0 -0.631822 1.103754 -0.591932 16 6 0 0.176756 2.251337 -0.564776 17 6 0 -0.370559 3.501020 -0.850689 18 6 0 -1.723326 3.616568 -1.180077 19 6 0 -2.535403 2.479028 -1.195777 20 6 0 -1.985581 1.226899 -0.917829 21 1 0 -2.619123 0.341944 -0.910295 22 1 0 -3.587689 2.578333 -1.449704 23 1 0 -2.151468 4.593955 -1.389461 24 1 0 0.258291 4.387210 -0.813881 25 1 0 1.226863 2.167630 -0.312268 26 8 0 1.234484 -0.501871 -0.803084 27 1 0 1.181985 -0.245698 -1.744261 28 1 0 -0.775459 -1.024951 -0.608305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531808 0.000000 3 C 2.660451 1.491352 0.000000 4 C 3.892235 2.456646 1.403539 0.000000 5 C 5.078736 3.752609 2.425157 1.390703 0.000000 6 C 5.340931 4.292857 2.804503 2.417030 1.397512 7 C 4.525847 3.823167 2.422420 2.785746 2.413281 8 C 3.132271 2.563760 1.403956 2.422907 2.795495 9 H 2.805342 2.809322 2.159713 3.405087 3.876285 10 H 5.173138 4.708177 3.405250 3.873168 3.400022 11 H 6.408635 5.379986 3.891905 3.402849 2.160066 12 H 6.017615 4.604985 3.408093 2.148477 1.087280 13 H 4.136468 2.605893 2.145825 1.086559 2.162257 14 O 2.354185 1.233517 2.367905 2.739813 4.130480 15 C 1.517385 2.475854 3.452972 4.592362 5.718924 16 C 2.546259 3.261607 3.711706 4.849333 5.723901 17 C 3.823978 4.479912 4.921252 5.906893 6.712437 18 C 4.319224 5.012163 5.740069 6.635673 7.582892 19 C 3.807632 4.539320 5.573933 6.445915 7.574182 20 C 2.517841 3.343378 4.543177 5.496405 6.717209 21 H 2.702768 3.435754 4.825756 5.686280 7.002935 22 H 4.679220 5.365781 6.488897 7.273445 8.442806 23 H 5.406381 6.054942 6.727166 7.551766 8.437438 24 H 4.696164 5.263585 5.455889 6.390575 7.009841 25 H 2.755620 3.311889 3.354755 4.548083 5.231689 26 O 1.431544 2.448985 2.959826 4.334203 5.278391 27 H 1.942283 3.266983 3.876911 5.264016 6.198796 28 H 1.096699 2.083976 3.437200 4.512114 5.789732 6 7 8 9 10 6 C 0.000000 7 C 1.394916 0.000000 8 C 2.423794 1.395289 0.000000 9 H 3.401478 2.151299 1.082262 0.000000 10 H 2.154751 1.087495 2.149650 2.471413 0.000000 11 H 1.087406 2.157096 3.408286 4.297930 2.484359 12 H 2.158277 3.400329 3.882770 4.963419 4.300719 13 H 3.408783 3.872145 3.399375 4.292729 4.959553 14 O 4.984587 4.790027 3.661917 4.028450 5.759435 15 C 5.944499 5.122832 3.820915 3.468762 5.700130 16 C 5.693764 4.771262 3.672684 3.251316 5.170546 17 C 6.687171 5.845601 4.896659 4.532323 6.179794 18 C 7.752897 7.012680 5.973567 5.660718 7.449648 19 C 7.934816 7.254113 6.064618 5.789220 7.824909 20 C 7.120167 6.420948 5.127651 4.850605 7.055289 21 H 7.547388 6.928872 5.592720 5.371104 7.639089 22 H 8.897162 8.278079 7.079992 6.834233 8.883639 23 H 8.591598 7.888370 6.931101 6.635191 8.282228 24 H 6.819522 5.963863 5.219190 4.854488 6.150633 25 H 4.973088 3.919719 2.940674 2.425160 4.188269 26 O 5.200877 4.127775 2.813151 2.084093 4.531367 27 H 6.052149 4.897555 3.633681 2.761348 5.168257 28 H 6.191606 5.460840 4.077511 3.777910 6.139366 11 12 13 14 15 11 H 0.000000 12 H 2.489942 0.000000 13 H 4.310328 2.491057 0.000000 14 O 6.044993 4.762008 2.364773 0.000000 15 C 6.975111 6.629734 4.804895 3.083518 0.000000 16 C 6.624670 6.668953 5.274707 4.071930 1.404095 17 C 7.544057 7.581115 6.257405 5.107983 2.425305 18 C 8.653827 8.378281 6.780142 5.356485 2.802059 19 C 8.920518 8.341193 6.416417 4.647584 2.424794 20 C 8.160394 7.526015 5.466508 3.479206 1.397869 21 H 8.617406 7.754909 5.494146 3.271680 2.151993 22 H 9.888309 9.148899 7.121738 5.280527 3.412815 23 H 9.441713 9.187291 7.676176 6.346660 3.889329 24 H 7.565996 7.866434 6.847185 5.975031 3.409200 25 H 5.847451 6.234912 5.177162 4.338445 2.159804 26 O 6.193693 6.310903 4.848814 3.510070 2.470975 27 H 7.015924 7.241683 5.759034 4.245347 2.537474 28 H 7.269563 6.654743 4.548597 2.409903 2.133608 16 17 18 19 20 16 C 0.000000 17 C 1.393919 0.000000 18 C 2.419249 1.397078 0.000000 19 C 2.793889 2.418699 1.397753 0.000000 20 C 2.418640 2.790060 2.418279 1.395488 0.000000 21 H 3.403249 3.878061 3.405643 2.157693 1.088383 22 H 3.880859 3.400014 2.150925 1.087035 2.162409 23 H 3.404202 2.157873 1.087396 2.158202 3.403971 24 H 2.151896 1.087262 2.157497 3.404663 3.877284 25 H 1.083278 2.149321 3.399430 3.877138 3.401687 26 O 2.959009 4.312954 5.084516 4.822034 3.656587 27 H 2.938852 4.152922 4.865823 4.641545 3.589569 28 H 3.412136 4.550507 4.771695 3.964895 2.575078 21 22 23 24 25 21 H 0.000000 22 H 2.496101 0.000000 23 H 4.304405 2.475700 0.000000 24 H 4.965177 4.297426 2.486157 0.000000 25 H 4.299113 4.964105 4.296570 2.473111 0.000000 26 O 3.946366 5.758396 6.146214 4.985597 2.714258 27 H 3.935637 5.550829 5.887277 4.814836 2.806559 28 H 2.314885 4.647606 5.837440 5.513836 3.780146 26 27 28 26 O 0.000000 27 H 0.976829 0.000000 28 H 2.086007 2.393578 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.681633 -1.004565 -1.088114 2 6 0 0.452153 -1.284425 -0.096831 3 6 0 1.659183 -0.418040 0.031959 4 6 0 2.569775 -0.773865 1.039000 5 6 0 3.714612 -0.014151 1.254037 6 6 0 3.969294 1.111683 0.466209 7 6 0 3.073409 1.462548 -0.543779 8 6 0 1.923674 0.704630 -0.768508 9 1 0 1.267772 0.948298 -1.594165 10 1 0 3.275198 2.326764 -1.172315 11 1 0 4.866001 1.704173 0.631505 12 1 0 4.409807 -0.297368 2.040593 13 1 0 2.352614 -1.646429 1.648987 14 8 0 0.306262 -2.264539 0.637782 15 6 0 -1.763786 -0.215650 -0.374660 16 6 0 -1.679873 1.179623 -0.241784 17 6 0 -2.673602 1.879497 0.440630 18 6 0 -3.765849 1.198173 0.983420 19 6 0 -3.847487 -0.192177 0.865206 20 6 0 -2.856969 -0.891801 0.174709 21 1 0 -2.907605 -1.976265 0.097553 22 1 0 -4.698976 -0.714835 1.293506 23 1 0 -4.533047 1.744221 1.527175 24 1 0 -2.594927 2.958175 0.551993 25 1 0 -0.836460 1.713586 -0.662531 26 8 0 -0.193363 -0.372183 -2.275971 27 1 0 -0.984544 -0.113943 -2.787379 28 1 0 -1.076436 -2.001488 -1.318384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0226894 0.3239126 0.3055027 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.1825767943 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 -0.046189 0.004597 -0.004653 Ang= -5.35 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) = -686.856428880 A.U. after 14 cycles NFock= 14 Conv=0.70D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1139989368 words. Actual scratch disk usage= 1124137848 words. GetIJB would need an additional 55115624 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054336556D+00 E2= -0.2890106897D+00 alpha-beta T2 = 0.5396149860D+00 E2= -0.1550383232D+01 beta-beta T2 = 0.1054336556D+00 E2= -0.2890106897D+00 ANorm= 0.1323057934D+01 E2 = -0.2128404611D+01 EUMP2 = -0.68898483349180D+03 IDoAtm=1111111111111111111111111111 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=3.59D-03 Max=7.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.34D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=8.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=1.45D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=3.15D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.38D-06 Max=7.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-06 Max=2.81D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.08D-07 Max=9.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.52D-07 Max=3.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=7.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-08 Max=3.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.97D-09 Max=2.01D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-09 Max=8.12D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.13D-10 Max=2.49D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.77D-10 Max=5.96D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.97D-11 Max=2.02D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.53D-11 Max=1.04D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.37D-11 Max=5.04D-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 -0.000620579 0.001456633 0.000155093 2 6 0.001746229 -0.003058491 0.001504885 3 6 0.000975065 0.000777163 -0.000346561 4 6 -0.001183667 0.001066155 0.001608554 5 6 -0.000152556 -0.000051743 0.000828428 6 6 0.000438268 0.000167035 0.000333814 7 6 0.000110043 -0.000735194 0.000377622 8 6 0.002264224 0.000420308 -0.000781991 9 1 -0.000285792 0.001588471 0.001354987 10 1 -0.000008902 0.000148445 0.000003055 11 1 0.000006733 0.000188609 0.000235871 12 1 0.000119967 -0.000142753 0.000166649 13 1 0.000356358 0.000090005 -0.000059342 14 8 -0.001028720 0.000959554 -0.002120945 15 6 0.003942280 0.000405683 -0.000453112 16 6 -0.001329697 -0.002860848 -0.000305203 17 6 -0.000949041 0.000226461 -0.000462131 18 6 -0.000793914 -0.000132298 0.001756562 19 6 0.001902230 0.002572252 -0.001143732 20 6 -0.003295560 -0.000266240 0.001837318 21 1 0.000084903 -0.000060621 -0.000849882 22 1 -0.000394814 -0.001613515 0.000281836 23 1 0.000136507 -0.000125707 -0.000564507 24 1 0.000289543 -0.000003851 -0.000496664 25 1 0.002644913 -0.001012027 0.001125005 26 8 -0.004826685 0.002437157 -0.003476118 27 1 0.000115490 -0.001050140 0.001462830 28 1 -0.000262826 -0.001390503 -0.001972318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004826685 RMS 0.001395580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009109078 RMS 0.001706785 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.43D-04 DEPred=-7.49D-04 R= 1.91D-01 Trust test= 1.91D-01 RLast= 4.36D-01 DXMaxT set to 1.95D+00 ITU= 0 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00896 0.01512 0.01690 0.01890 Eigenvalues --- 0.02283 0.02673 0.02763 0.02806 0.02812 Eigenvalues --- 0.02823 0.02835 0.02842 0.02844 0.02853 Eigenvalues --- 0.02855 0.02858 0.02861 0.02862 0.02868 Eigenvalues --- 0.02890 0.02986 0.03407 0.05856 0.07112 Eigenvalues --- 0.07790 0.13529 0.15963 0.15987 0.15997 Eigenvalues --- 0.15999 0.15999 0.16001 0.16012 0.16035 Eigenvalues --- 0.16080 0.16689 0.18703 0.21565 0.21981 Eigenvalues --- 0.22008 0.22071 0.22161 0.23481 0.23738 Eigenvalues --- 0.25038 0.26472 0.28917 0.30041 0.31588 Eigenvalues --- 0.32084 0.33154 0.33223 0.33236 0.33248 Eigenvalues --- 0.33254 0.33283 0.33335 0.33399 0.33520 Eigenvalues --- 0.34378 0.43552 0.43986 0.49749 0.50097 Eigenvalues --- 0.50434 0.50569 0.51257 0.55519 0.56097 Eigenvalues --- 0.56406 0.56594 0.56609 0.56707 0.56902 Eigenvalues --- 0.61229 0.68775 0.98544 RFO step: Lambda=-7.27370610D-04 EMin= 2.45485327D-03 Quartic linear search produced a step of -0.45136. Iteration 1 RMS(Cart)= 0.07289532 RMS(Int)= 0.00083858 Iteration 2 RMS(Cart)= 0.00218307 RMS(Int)= 0.00015191 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00015191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89470 0.00291 0.00186 0.00073 0.00259 2.89729 R2 2.86744 -0.00358 -0.00345 -0.00074 -0.00418 2.86326 R3 2.70523 -0.00375 -0.00142 -0.00546 -0.00688 2.69834 R4 2.07246 0.00177 0.00204 0.00157 0.00361 2.07607 R5 2.81825 0.00497 0.00258 0.00468 0.00726 2.82551 R6 2.33101 -0.00027 0.00049 -0.00056 -0.00007 2.33094 R7 2.65230 0.00251 0.00213 0.00119 0.00333 2.65563 R8 2.65309 0.00229 0.00079 0.00183 0.00261 2.65570 R9 2.62805 0.00053 0.00015 0.00142 0.00157 2.62962 R10 2.05330 -0.00037 -0.00026 -0.00114 -0.00140 2.05190 R11 2.64091 -0.00003 0.00050 0.00025 0.00077 2.64168 R12 2.05466 0.00016 0.00012 0.00017 0.00030 2.05496 R13 2.63601 0.00048 0.00027 0.00091 0.00118 2.63719 R14 2.05490 0.00019 0.00021 0.00000 0.00021 2.05511 R15 2.63671 0.00101 0.00055 0.00102 0.00156 2.63827 R16 2.05507 0.00003 0.00006 0.00000 0.00006 2.05513 R17 2.04518 -0.00132 0.00024 -0.00146 -0.00122 2.04396 R18 2.65336 -0.00267 -0.00054 -0.00137 -0.00193 2.65143 R19 2.64159 0.00158 -0.00025 0.00326 0.00301 2.64460 R20 2.63412 0.00102 -0.00039 0.00261 0.00221 2.63633 R21 2.04710 0.00290 0.00311 0.00036 0.00347 2.05057 R22 2.64009 0.00043 0.00168 -0.00127 0.00041 2.64051 R23 2.05463 0.00015 0.00027 -0.00007 0.00020 2.05483 R24 2.64137 -0.00051 -0.00232 0.00174 -0.00057 2.64081 R25 2.05488 -0.00006 -0.00013 0.00000 -0.00012 2.05476 R26 2.63709 -0.00014 0.00095 -0.00033 0.00062 2.63771 R27 2.05420 0.00017 0.00063 -0.00070 -0.00007 2.05413 R28 2.05675 -0.00001 0.00000 -0.00004 -0.00004 2.05671 R29 1.84594 -0.00169 -0.00273 -0.00133 -0.00405 1.84188 A1 1.89502 -0.00261 -0.00348 0.00480 0.00130 1.89632 A2 1.94467 0.00515 0.00807 -0.00759 0.00056 1.94523 A3 1.80930 -0.00002 0.00359 0.00106 0.00466 1.81396 A4 1.98638 -0.00304 -0.01310 0.00715 -0.00597 1.98041 A5 1.89084 0.00228 0.00728 -0.00393 0.00333 1.89417 A6 1.92850 -0.00154 -0.00088 -0.00195 -0.00280 1.92570 A7 2.15173 0.00911 0.00830 0.00021 0.00754 2.15926 A8 2.02976 -0.00724 -0.00860 -0.00448 -0.01403 2.01573 A9 2.10121 -0.00192 0.00034 0.00184 0.00118 2.10239 A10 2.02615 -0.00375 -0.00215 0.00016 -0.00199 2.02416 A11 2.17461 0.00540 0.00194 0.00254 0.00448 2.17909 A12 2.08241 -0.00165 0.00019 -0.00272 -0.00256 2.07985 A13 2.10196 0.00118 0.00025 0.00174 0.00200 2.10395 A14 2.06772 -0.00053 -0.00028 -0.00092 -0.00120 2.06652 A15 2.11345 -0.00066 0.00005 -0.00082 -0.00077 2.11268 A16 2.09779 -0.00016 -0.00054 0.00000 -0.00053 2.09726 A17 2.08968 0.00018 0.00061 0.00016 0.00077 2.09045 A18 2.09571 -0.00002 -0.00007 -0.00016 -0.00023 2.09548 A19 2.08721 -0.00012 0.00026 -0.00066 -0.00040 2.08681 A20 2.09848 -0.00007 -0.00018 0.00004 -0.00013 2.09835 A21 2.09743 0.00020 -0.00005 0.00060 0.00055 2.09799 A22 2.10506 0.00093 0.00096 0.00018 0.00112 2.10618 A23 2.09346 -0.00047 -0.00045 -0.00019 -0.00062 2.09284 A24 2.08459 -0.00046 -0.00049 0.00004 -0.00044 2.08414 A25 2.09182 -0.00017 -0.00107 0.00145 0.00044 2.09226 A26 2.09536 0.00055 0.00098 -0.00131 -0.00022 2.09514 A27 2.09436 -0.00035 0.00074 -0.00091 -0.00006 2.09429 A28 2.11592 -0.00385 -0.01280 0.01058 -0.00218 2.11374 A29 2.08406 0.00248 0.01139 -0.01062 0.00080 2.08486 A30 2.08312 0.00137 0.00143 -0.00010 0.00136 2.08448 A31 2.09747 -0.00074 -0.00033 -0.00147 -0.00180 2.09567 A32 2.09392 -0.00050 -0.00237 0.00150 -0.00086 2.09306 A33 2.09175 0.00123 0.00272 -0.00006 0.00267 2.09442 A34 2.09752 0.00023 -0.00029 0.00204 0.00175 2.09927 A35 2.09057 -0.00022 0.00035 -0.00135 -0.00099 2.08958 A36 2.09509 -0.00001 -0.00009 -0.00067 -0.00075 2.09434 A37 2.09197 -0.00012 -0.00030 -0.00068 -0.00091 2.09106 A38 2.09553 0.00008 -0.00063 0.00171 0.00112 2.09665 A39 2.09507 0.00006 0.00120 -0.00105 0.00019 2.09526 A40 2.09334 0.00033 0.00155 -0.00071 0.00086 2.09420 A41 2.08368 0.00155 0.00335 0.00751 0.01084 2.09452 A42 2.10587 -0.00188 -0.00491 -0.00664 -0.01157 2.09429 A43 2.10255 -0.00106 -0.00189 0.00080 -0.00107 2.10149 A44 2.08344 0.00065 0.00216 -0.00102 0.00113 2.08458 A45 2.09624 0.00042 0.00008 0.00039 0.00048 2.09672 A46 1.84933 0.00036 0.00157 -0.00207 -0.00050 1.84882 D1 -1.64624 0.00329 0.01385 0.07441 0.08809 -1.55815 D2 1.46186 0.00159 0.01493 -0.00894 0.00613 1.46799 D3 0.55484 0.00110 0.00011 0.08177 0.08177 0.63662 D4 -2.62024 -0.00060 0.00120 -0.00158 -0.00019 -2.62043 D5 2.62908 0.00182 0.00531 0.07633 0.08146 2.71054 D6 -0.54600 0.00011 0.00640 -0.00702 -0.00050 -0.54650 D7 1.46062 0.00123 -0.07009 0.09802 0.02789 1.48851 D8 -1.66747 0.00134 -0.08026 0.11052 0.03020 -1.63728 D9 -0.71602 -0.00132 -0.06879 0.09913 0.03041 -0.68561 D10 2.43907 -0.00120 -0.07896 0.11162 0.03272 2.47179 D11 -2.86849 0.00105 -0.06403 0.09966 0.03563 -2.83285 D12 0.28660 0.00116 -0.07419 0.11216 0.03794 0.32454 D13 -3.00072 0.00092 -0.00537 -0.00870 -0.01411 -3.01483 D14 -0.85093 -0.00081 -0.01365 -0.00285 -0.01645 -0.86738 D15 1.28089 -0.00117 -0.01412 -0.00432 -0.01846 1.26243 D16 3.08310 -0.00071 0.01954 -0.07632 -0.05696 3.02614 D17 -0.05169 -0.00002 0.02232 -0.07168 -0.04953 -0.10122 D18 -0.02369 0.00115 0.01855 0.01043 0.02915 0.00547 D19 3.12471 0.00184 0.02133 0.01507 0.03658 -3.12189 D20 -3.12161 0.00009 -0.00344 0.00394 0.00048 -3.12112 D21 0.00872 0.00032 -0.00009 0.00389 0.00379 0.01251 D22 0.01356 -0.00053 -0.00605 -0.00042 -0.00647 0.00709 D23 -3.13930 -0.00030 -0.00270 -0.00047 -0.00316 3.14072 D24 3.11880 -0.00017 0.00308 -0.00317 -0.00009 3.11870 D25 -0.08446 0.00039 0.02056 -0.01770 0.00286 -0.08160 D26 -0.01579 0.00054 0.00596 0.00160 0.00755 -0.00823 D27 3.06414 0.00111 0.02344 -0.01293 0.01050 3.07465 D28 -0.00136 0.00022 0.00163 0.00113 0.00276 0.00141 D29 3.13629 0.00022 0.00203 0.00124 0.00327 3.13957 D30 -3.13138 -0.00001 -0.00181 0.00118 -0.00063 -3.13202 D31 0.00626 -0.00002 -0.00141 0.00129 -0.00012 0.00614 D32 -0.00863 0.00007 0.00290 -0.00302 -0.00012 -0.00875 D33 -3.13786 -0.00017 -0.00108 -0.00168 -0.00276 -3.14062 D34 3.13692 0.00008 0.00250 -0.00313 -0.00063 3.13629 D35 0.00769 -0.00017 -0.00148 -0.00179 -0.00327 0.00442 D36 0.00633 -0.00007 -0.00297 0.00423 0.00125 0.00758 D37 -3.12186 -0.00042 -0.00618 0.00135 -0.00484 -3.12670 D38 3.13557 0.00018 0.00100 0.00288 0.00388 3.13946 D39 0.00738 -0.00018 -0.00221 0.00000 -0.00221 0.00518 D40 0.00594 -0.00023 -0.00148 -0.00350 -0.00499 0.00095 D41 -3.07403 -0.00083 -0.01895 0.01102 -0.00794 -3.08196 D42 3.13419 0.00013 0.00171 -0.00064 0.00107 3.13526 D43 0.05423 -0.00047 -0.01576 0.01388 -0.00188 0.05235 D44 -3.11974 -0.00009 -0.01331 0.01019 -0.00325 -3.12299 D45 0.01212 -0.00002 -0.00857 0.00662 -0.00204 0.01008 D46 0.00836 -0.00019 -0.00320 -0.00239 -0.00556 0.00280 D47 3.14022 -0.00013 0.00154 -0.00595 -0.00435 3.13587 D48 3.11285 0.00006 0.01666 -0.01415 0.00237 3.11521 D49 0.01811 -0.00049 0.00471 -0.01836 -0.01377 0.00434 D50 -0.01551 0.00021 0.00661 -0.00198 0.00466 -0.01084 D51 -3.11025 -0.00034 -0.00534 -0.00619 -0.01147 -3.12172 D52 -0.01222 0.00025 0.00493 0.00261 0.00752 -0.00469 D53 3.12635 0.00038 0.00125 0.00917 0.01042 3.13676 D54 3.13910 0.00019 0.00019 0.00616 0.00633 -3.13776 D55 -0.00552 0.00032 -0.00349 0.01272 0.00923 0.00370 D56 0.02304 -0.00031 -0.00999 0.00148 -0.00851 0.01452 D57 3.12695 0.00028 0.00616 0.00095 0.00712 3.13408 D58 -3.11552 -0.00044 -0.00630 -0.00510 -0.01141 -3.12693 D59 -0.01160 0.00016 0.00985 -0.00563 0.00422 -0.00738 D60 -0.03006 0.00031 0.01335 -0.00578 0.00758 -0.02249 D61 3.13781 0.00027 0.01376 -0.01241 0.00129 3.13910 D62 -3.13399 -0.00028 -0.00279 -0.00531 -0.00807 3.14113 D63 0.03388 -0.00033 -0.00239 -0.01194 -0.01435 0.01953 D64 0.02644 -0.00028 -0.01173 0.00606 -0.00569 0.02075 D65 3.12084 0.00028 0.00034 0.01026 0.01057 3.13141 D66 3.14141 -0.00018 -0.01201 0.01299 0.00094 -3.14083 D67 -0.04737 0.00038 0.00006 0.01719 0.01720 -0.03017 Item Value Threshold Converged? Maximum Force 0.009109 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.277088 0.001800 NO RMS Displacement 0.073294 0.001200 NO Predicted change in Energy=-6.735331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071843 -0.309394 -0.298040 2 6 0 -0.058005 -0.518740 1.220717 3 6 0 1.095669 -0.152547 2.098521 4 6 0 0.881563 -0.280107 3.481544 5 6 0 1.883082 0.058260 4.386443 6 6 0 3.115226 0.531488 3.925955 7 6 0 3.337204 0.652074 2.553467 8 6 0 2.338882 0.313677 1.638055 9 1 0 2.540951 0.358588 0.576430 10 1 0 4.298490 1.006429 2.188663 11 1 0 3.898967 0.795366 4.632225 12 1 0 1.703165 -0.043579 5.454046 13 1 0 -0.083807 -0.640693 3.823647 14 8 0 -1.122248 -0.900615 1.713705 15 6 0 -0.616517 1.073682 -0.591600 16 6 0 0.221011 2.199341 -0.583665 17 6 0 -0.307504 3.465718 -0.835126 18 6 0 -1.670458 3.620149 -1.101481 19 6 0 -2.509813 2.502852 -1.098583 20 6 0 -1.981279 1.233819 -0.856684 21 1 0 -2.634302 0.363217 -0.844485 22 1 0 -3.570999 2.619597 -1.303076 23 1 0 -2.081057 4.609124 -1.290233 24 1 0 0.345950 4.334756 -0.823118 25 1 0 1.279485 2.085032 -0.373811 26 8 0 1.214868 -0.546988 -0.869729 27 1 0 1.145618 -0.280202 -1.804628 28 1 0 -0.794148 -1.053338 -0.661035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533180 0.000000 3 C 2.670429 1.495193 0.000000 4 C 3.898089 2.459892 1.405299 0.000000 5 C 5.089330 3.758000 2.428794 1.391536 0.000000 6 C 5.357856 4.300080 2.808207 2.417734 1.397918 7 C 4.547210 3.830727 2.424638 2.785760 2.413895 8 C 3.154089 2.571412 1.405337 2.423801 2.797611 9 H 2.835064 2.817691 2.160292 3.406051 3.878039 10 H 5.197586 4.716154 3.407259 3.873255 3.400508 11 H 6.426146 5.387290 3.895725 3.403739 2.160446 12 H 6.025596 4.609617 3.411813 2.149823 1.087436 13 H 4.134998 2.605913 2.146046 1.085816 2.161926 14 O 2.345210 1.233482 2.372097 2.743272 4.134607 15 C 1.515172 2.476336 3.416427 4.546151 5.662154 16 C 2.541868 3.274387 3.672945 4.807277 5.661155 17 C 3.820401 4.490506 4.864876 5.837698 6.608647 18 C 4.317684 5.012287 5.667866 6.536737 7.445268 19 C 3.807006 4.529961 5.502011 6.342228 7.440368 20 C 2.517843 3.329572 4.485851 5.413692 6.618581 21 H 2.705032 3.417633 4.779119 5.611568 6.918263 22 H 4.672598 5.344139 6.405735 7.150257 8.287223 23 H 5.404924 6.057442 6.651974 7.446580 8.285494 24 H 4.692375 5.281749 5.406842 6.333558 6.913083 25 H 2.750473 3.333321 3.339607 4.540483 5.208853 26 O 1.427902 2.447645 2.996715 4.372172 5.332933 27 H 1.937233 3.264709 3.905556 5.292763 6.244018 28 H 1.098609 2.090142 3.463810 4.535069 5.820673 6 7 8 9 10 6 C 0.000000 7 C 1.395542 0.000000 8 C 2.425827 1.396115 0.000000 9 H 3.402793 2.151471 1.081617 0.000000 10 H 2.154962 1.087529 2.150148 2.471425 0.000000 11 H 1.087520 2.158089 3.410417 4.299356 2.484987 12 H 2.158630 3.401085 3.885043 4.965356 4.301273 13 H 3.408561 3.871424 3.399568 4.293290 4.958902 14 O 4.990106 4.796119 3.668740 4.037079 5.766004 15 C 5.884571 5.069626 3.779332 3.441693 5.647272 16 C 5.612030 4.684686 3.602380 3.180615 5.072936 17 C 6.556880 5.716909 4.801598 4.445271 6.033787 18 C 7.597217 6.873485 5.874745 5.584723 7.299653 19 C 7.795725 7.137959 5.982602 5.737051 7.707027 20 C 7.024334 6.344590 5.072887 4.823941 6.982933 21 H 7.472783 6.876656 5.558599 5.366774 7.594558 22 H 8.741199 8.152750 6.992440 6.782377 8.759190 23 H 8.416477 7.732388 6.823606 6.550912 8.110534 24 H 6.684866 5.823322 5.118420 4.752544 5.980900 25 H 4.926604 3.854417 2.882295 2.339842 4.104151 26 O 5.270014 4.202419 2.879780 2.161004 4.612548 27 H 6.113737 4.966405 3.691699 2.832745 5.248086 28 H 6.231801 5.505408 4.119517 3.827236 6.188568 11 12 13 14 15 11 H 0.000000 12 H 2.490133 0.000000 13 H 4.310284 2.491588 0.000000 14 O 6.050348 4.765251 2.365962 0.000000 15 C 6.910529 6.571075 4.766264 3.077019 0.000000 16 C 6.534831 6.609192 5.251962 4.085581 1.403076 17 C 7.397101 7.477408 6.214243 5.121055 2.424176 18 C 8.477811 8.232810 6.702920 5.353794 2.802725 19 C 8.765280 8.195758 6.324219 4.627947 2.425723 20 C 8.055909 7.418368 5.386994 3.449731 1.399461 21 H 8.536083 7.658367 5.413346 3.229228 2.154105 22 H 9.713702 8.975968 7.005233 5.243018 3.409548 23 H 9.240181 9.025147 7.596142 6.348242 3.890028 24 H 7.410262 7.772685 6.821453 6.000015 3.408012 25 H 5.795285 6.218875 5.187176 4.363500 2.159880 26 O 6.267200 6.362545 4.870638 3.501612 2.461279 27 H 7.083139 7.283900 5.772255 4.231642 2.531710 28 H 7.311746 6.682095 4.559302 2.402158 2.135553 16 17 18 19 20 16 C 0.000000 17 C 1.395088 0.000000 18 C 2.421670 1.397297 0.000000 19 C 2.795471 2.417992 1.397454 0.000000 20 C 2.420094 2.789868 2.418906 1.395818 0.000000 21 H 3.404730 3.878091 3.406266 2.158264 1.088364 22 H 3.882461 3.403719 2.157267 1.086997 2.155657 23 H 3.406730 2.158702 1.087332 2.157995 3.404498 24 H 2.152428 1.087370 2.157324 3.403988 3.877232 25 H 1.085114 2.153518 3.404153 3.880548 3.404455 26 O 2.934605 4.291925 5.073840 4.819455 3.658798 27 H 2.914410 4.133209 4.861836 4.648233 3.601159 28 H 3.408291 4.548515 4.775290 3.972587 2.584308 21 22 23 24 25 21 H 0.000000 22 H 2.485751 0.000000 23 H 4.304939 2.485621 0.000000 24 H 4.965428 4.302862 2.486732 0.000000 25 H 4.301617 4.967544 4.301641 2.476817 0.000000 26 O 3.955404 5.754961 6.133958 4.958691 2.679111 27 H 3.952677 5.559395 5.880608 4.785465 2.767578 28 H 2.329474 4.649040 5.840847 5.509777 3.772507 26 27 28 26 O 0.000000 27 H 0.974683 0.000000 28 H 2.082327 2.380805 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.705168 -1.113123 -1.043103 2 6 0 0.458283 -1.339222 -0.070527 3 6 0 1.642577 -0.432278 0.031948 4 6 0 2.542562 -0.710583 1.074751 5 6 0 3.664666 0.088231 1.272621 6 6 0 3.906591 1.179853 0.433570 7 6 0 3.021373 1.456274 -0.609271 8 6 0 1.893737 0.659608 -0.816390 9 1 0 1.244946 0.849856 -1.660648 10 1 0 3.211597 2.295773 -1.273934 11 1 0 4.783708 1.804279 0.586728 12 1 0 4.351812 -0.137483 2.084656 13 1 0 2.336031 -1.556641 1.723233 14 8 0 0.307171 -2.263416 0.732286 15 6 0 -1.746270 -0.249282 -0.360732 16 6 0 -1.647272 1.150254 -0.371792 17 6 0 -2.606158 1.924103 0.282398 18 6 0 -3.672131 1.311820 0.946665 19 6 0 -3.767586 -0.082177 0.969865 20 6 0 -2.814510 -0.857857 0.307841 21 1 0 -2.881222 -1.943898 0.332325 22 1 0 -4.594216 -0.561922 1.487639 23 1 0 -4.414265 1.917041 1.461675 24 1 0 -2.521423 3.008134 0.274030 25 1 0 -0.819355 1.630324 -0.883220 26 8 0 -0.249976 -0.579482 -2.286860 27 1 0 -1.053048 -0.358841 -2.793220 28 1 0 -1.126294 -2.117162 -1.189731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9842005 0.3321500 0.3119393 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.6005352770 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.034645 -0.002844 0.001146 Ang= 3.99 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) = -686.857019480 A.U. after 14 cycles NFock= 14 Conv=0.23D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1145074864 words. Actual scratch disk usage= 1129172144 words. GetIJB would need an additional 55123512 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054730318D+00 E2= -0.2889857242D+00 alpha-beta T2 = 0.5399186404D+00 E2= -0.1550519702D+01 beta-beta T2 = 0.1054730318D+00 E2= -0.2889857242D+00 ANorm= 0.1323202443D+01 E2 = -0.2128491151D+01 EUMP2 = -0.68898551063107D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=7.74D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.91D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.71D-04 Max=1.34D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=8.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=6.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-06 Max=2.86D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.12D-07 Max=9.04D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.56D-07 Max=3.51D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.81D-08 Max=9.69D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.61D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.72D-09 Max=2.26D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.72D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.64D-10 Max=2.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=6.12D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=2.16D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.68D-11 Max=1.18D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.42D-11 Max=5.39D-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 0.000567863 -0.001629601 0.000086041 2 6 -0.001789281 0.005060939 0.000825693 3 6 0.001264946 -0.000975206 -0.000005261 4 6 -0.000382530 0.000769102 0.000394732 5 6 -0.000112517 -0.000040480 0.000004696 6 6 -0.000133591 0.000105643 -0.000098470 7 6 -0.000307835 -0.000387196 0.000060805 8 6 0.000482282 -0.000895001 -0.000174403 9 1 -0.000246390 0.000627417 -0.000286898 10 1 -0.000038103 0.000076790 -0.000036938 11 1 0.000021286 0.000050653 0.000060830 12 1 -0.000004367 -0.000038756 0.000012960 13 1 -0.000130628 -0.000087102 0.000112072 14 8 0.000258436 -0.002337309 -0.000107674 15 6 0.001676191 0.000747876 -0.000000169 16 6 -0.000926582 -0.001582922 -0.000157608 17 6 -0.000504580 -0.000051642 -0.000466118 18 6 -0.000520335 -0.000265596 0.001063553 19 6 0.001451269 0.000461945 -0.000606010 20 6 -0.001368889 0.000241855 0.001533359 21 1 0.000079644 -0.000008969 -0.000341618 22 1 -0.000261030 -0.000289233 -0.000000164 23 1 0.000147796 -0.000011278 -0.000244074 24 1 0.000135539 0.000030102 -0.000179629 25 1 0.001016601 -0.000499744 0.000318349 26 8 -0.000923435 0.001779807 -0.000651873 27 1 0.000523368 -0.000446925 -0.000323948 28 1 0.000024872 -0.000405167 -0.000792234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060939 RMS 0.000891152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133687 RMS 0.000545132 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -6.77D-04 DEPred=-6.74D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 3.2771D+00 5.9427D-01 Trust test= 1.01D+00 RLast= 1.98D-01 DXMaxT set to 1.95D+00 ITU= 1 0 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00913 0.01463 0.01879 0.02110 Eigenvalues --- 0.02580 0.02672 0.02794 0.02806 0.02819 Eigenvalues --- 0.02831 0.02838 0.02840 0.02851 0.02854 Eigenvalues --- 0.02856 0.02859 0.02862 0.02864 0.02867 Eigenvalues --- 0.02952 0.03239 0.03519 0.06100 0.07061 Eigenvalues --- 0.07790 0.13190 0.15973 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16031 Eigenvalues --- 0.16078 0.16759 0.18752 0.21889 0.21990 Eigenvalues --- 0.21998 0.22152 0.22420 0.23473 0.23727 Eigenvalues --- 0.25031 0.28271 0.28926 0.30047 0.31879 Eigenvalues --- 0.32122 0.33166 0.33223 0.33237 0.33248 Eigenvalues --- 0.33253 0.33285 0.33335 0.33471 0.33605 Eigenvalues --- 0.34560 0.43738 0.43921 0.49709 0.50289 Eigenvalues --- 0.50426 0.50581 0.51411 0.55415 0.55857 Eigenvalues --- 0.56100 0.56465 0.56604 0.56655 0.56887 Eigenvalues --- 0.61021 0.66204 0.98660 RFO step: Lambda=-6.89544846D-04 EMin= 1.46200098D-03 Quartic linear search produced a step of 0.05308. Iteration 1 RMS(Cart)= 0.13028273 RMS(Int)= 0.00496886 Iteration 2 RMS(Cart)= 0.00904331 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00003520 RMS(Int)= 0.00001650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89729 0.00048 0.00014 0.00151 0.00165 2.89894 R2 2.86326 -0.00163 -0.00022 -0.00411 -0.00433 2.85893 R3 2.69834 -0.00019 -0.00037 -0.00404 -0.00440 2.69394 R4 2.07607 0.00052 0.00019 0.00206 0.00226 2.07833 R5 2.82551 0.00015 0.00039 0.00327 0.00366 2.82916 R6 2.33094 0.00046 0.00000 -0.00008 -0.00009 2.33086 R7 2.65563 0.00041 0.00018 0.00106 0.00124 2.65687 R8 2.65570 -0.00018 0.00014 0.00085 0.00099 2.65669 R9 2.62962 -0.00025 0.00008 0.00076 0.00084 2.63046 R10 2.05190 0.00018 -0.00007 -0.00024 -0.00032 2.05158 R11 2.64168 0.00000 0.00004 0.00018 0.00021 2.64190 R12 2.05496 0.00002 0.00002 0.00009 0.00011 2.05507 R13 2.63719 0.00012 0.00006 0.00099 0.00105 2.63825 R14 2.05511 0.00007 0.00001 0.00007 0.00008 2.05520 R15 2.63827 -0.00022 0.00008 0.00021 0.00029 2.63857 R16 2.05513 0.00000 0.00000 -0.00008 -0.00007 2.05506 R17 2.04396 0.00026 -0.00006 -0.00038 -0.00044 2.04352 R18 2.65143 -0.00179 -0.00010 -0.00394 -0.00404 2.64739 R19 2.64460 0.00036 0.00016 0.00350 0.00367 2.64827 R20 2.63633 0.00015 0.00012 0.00250 0.00261 2.63895 R21 2.05057 0.00111 0.00018 0.00208 0.00226 2.05283 R22 2.64051 -0.00015 0.00002 -0.00173 -0.00172 2.63879 R23 2.05483 0.00010 0.00001 0.00013 0.00014 2.05497 R24 2.64081 -0.00051 -0.00003 0.00129 0.00126 2.64206 R25 2.05476 -0.00002 -0.00001 -0.00008 -0.00008 2.05467 R26 2.63771 -0.00036 0.00003 -0.00100 -0.00096 2.63675 R27 2.05413 0.00022 0.00000 -0.00010 -0.00011 2.05402 R28 2.05671 -0.00004 0.00000 -0.00019 -0.00019 2.05652 R29 1.84188 0.00015 -0.00022 0.00064 0.00043 1.84231 A1 1.89632 -0.00186 0.00007 -0.00472 -0.00467 1.89166 A2 1.94523 0.00210 0.00003 -0.00314 -0.00312 1.94211 A3 1.81396 0.00020 0.00025 0.00452 0.00478 1.81874 A4 1.98041 -0.00125 -0.00032 -0.00028 -0.00062 1.97979 A5 1.89417 0.00121 0.00018 0.00199 0.00218 1.89635 A6 1.92570 -0.00030 -0.00015 0.00208 0.00194 1.92763 A7 2.15926 0.00035 0.00040 -0.00197 -0.00162 2.15764 A8 2.01573 -0.00022 -0.00074 0.00030 -0.00049 2.01524 A9 2.10239 -0.00001 0.00006 0.00198 0.00199 2.10438 A10 2.02416 -0.00034 -0.00011 -0.00019 -0.00031 2.02385 A11 2.17909 -0.00006 0.00024 0.00038 0.00061 2.17969 A12 2.07985 0.00040 -0.00014 -0.00028 -0.00041 2.07944 A13 2.10395 -0.00015 0.00011 0.00055 0.00065 2.10460 A14 2.06652 0.00014 -0.00006 0.00004 -0.00003 2.06650 A15 2.11268 0.00002 -0.00004 -0.00058 -0.00062 2.11206 A16 2.09726 -0.00016 -0.00003 -0.00050 -0.00053 2.09673 A17 2.09045 0.00006 0.00004 0.00013 0.00017 2.09062 A18 2.09548 0.00009 -0.00001 0.00037 0.00036 2.09583 A19 2.08681 0.00013 -0.00002 0.00004 0.00002 2.08683 A20 2.09835 -0.00009 -0.00001 -0.00034 -0.00034 2.09800 A21 2.09799 -0.00004 0.00003 0.00029 0.00032 2.09831 A22 2.10618 0.00020 0.00006 0.00050 0.00056 2.10673 A23 2.09284 -0.00006 -0.00003 0.00000 -0.00004 2.09280 A24 2.08414 -0.00014 -0.00002 -0.00046 -0.00050 2.08365 A25 2.09226 -0.00042 0.00002 -0.00034 -0.00032 2.09194 A26 2.09514 0.00014 -0.00001 -0.00076 -0.00078 2.09435 A27 2.09429 0.00029 0.00000 0.00066 0.00064 2.09494 A28 2.11374 -0.00213 -0.00012 0.00578 0.00561 2.11935 A29 2.08486 0.00144 0.00004 -0.00764 -0.00764 2.07721 A30 2.08448 0.00070 0.00007 0.00163 0.00168 2.08617 A31 2.09567 -0.00021 -0.00010 -0.00193 -0.00201 2.09366 A32 2.09306 -0.00030 -0.00005 0.00037 0.00032 2.09338 A33 2.09442 0.00051 0.00014 0.00155 0.00169 2.09611 A34 2.09927 0.00000 0.00009 0.00185 0.00194 2.10120 A35 2.08958 -0.00005 -0.00005 -0.00159 -0.00165 2.08793 A36 2.09434 0.00005 -0.00004 -0.00026 -0.00031 2.09403 A37 2.09106 -0.00008 -0.00005 -0.00068 -0.00074 2.09033 A38 2.09665 -0.00006 0.00006 0.00111 0.00116 2.09781 A39 2.09526 0.00015 0.00001 -0.00033 -0.00032 2.09494 A40 2.09420 0.00023 0.00005 0.00000 0.00005 2.09424 A41 2.09452 0.00021 0.00058 0.00682 0.00738 2.10190 A42 2.09429 -0.00044 -0.00061 -0.00667 -0.00731 2.08699 A43 2.10149 -0.00062 -0.00006 -0.00087 -0.00092 2.10056 A44 2.08458 0.00032 0.00006 -0.00028 -0.00025 2.08433 A45 2.09672 0.00031 0.00003 0.00141 0.00141 2.09812 A46 1.84882 0.00121 -0.00003 0.00680 0.00678 1.85560 D1 -1.55815 0.00049 0.00468 0.04274 0.04740 -1.51075 D2 1.46799 0.00165 0.00033 0.04605 0.04638 1.51437 D3 0.63662 -0.00100 0.00434 0.03675 0.04109 0.67770 D4 -2.62043 0.00016 -0.00001 0.04006 0.04007 -2.58036 D5 2.71054 -0.00018 0.00432 0.04029 0.04461 2.75515 D6 -0.54650 0.00098 -0.00003 0.04361 0.04359 -0.50291 D7 1.48851 0.00058 0.00148 0.15341 0.15491 1.64342 D8 -1.63728 0.00068 0.00160 0.17011 0.17171 -1.46557 D9 -0.68561 0.00015 0.00161 0.16129 0.16291 -0.52270 D10 2.47179 0.00024 0.00174 0.17798 0.17971 2.65150 D11 -2.83285 0.00049 0.00189 0.15733 0.15923 -2.67362 D12 0.32454 0.00058 0.00201 0.17403 0.17603 0.50058 D13 -3.01483 0.00082 -0.00075 -0.00845 -0.00920 -3.02403 D14 -0.86738 -0.00096 -0.00087 -0.01734 -0.01822 -0.88560 D15 1.26243 -0.00048 -0.00098 -0.01340 -0.01438 1.24805 D16 3.02614 0.00012 -0.00302 -0.05331 -0.05634 2.96980 D17 -0.10122 0.00031 -0.00263 -0.04606 -0.04870 -0.14991 D18 0.00547 -0.00109 0.00155 -0.05666 -0.05510 -0.04963 D19 -3.12189 -0.00090 0.00194 -0.04941 -0.04746 3.11384 D20 -3.12112 0.00008 0.00003 0.00588 0.00591 -3.11522 D21 0.01251 0.00013 0.00020 0.00621 0.00641 0.01892 D22 0.00709 -0.00010 -0.00034 -0.00092 -0.00127 0.00582 D23 3.14072 -0.00006 -0.00017 -0.00060 -0.00076 3.13996 D24 3.11870 -0.00011 0.00000 -0.00547 -0.00547 3.11323 D25 -0.08160 0.00021 0.00015 -0.01401 -0.01386 -0.09546 D26 -0.00823 0.00009 0.00040 0.00200 0.00240 -0.00584 D27 3.07465 0.00041 0.00056 -0.00655 -0.00599 3.06866 D28 0.00141 0.00006 0.00015 0.00198 0.00213 0.00354 D29 3.13957 0.00004 0.00017 0.00142 0.00159 3.14116 D30 -3.13202 0.00002 -0.00003 0.00165 0.00161 -3.13040 D31 0.00614 -0.00001 -0.00001 0.00108 0.00108 0.00722 D32 -0.00875 -0.00001 -0.00001 -0.00409 -0.00409 -0.01284 D33 -3.14062 -0.00007 -0.00015 -0.00304 -0.00318 3.13939 D34 3.13629 0.00001 -0.00003 -0.00352 -0.00355 3.13274 D35 0.00442 -0.00004 -0.00017 -0.00247 -0.00264 0.00178 D36 0.00758 0.00001 0.00007 0.00521 0.00527 0.01286 D37 -3.12670 -0.00015 -0.00026 -0.00104 -0.00130 -3.12799 D38 3.13946 0.00006 0.00021 0.00415 0.00436 -3.13937 D39 0.00518 -0.00010 -0.00012 -0.00210 -0.00221 0.00296 D40 0.00095 -0.00005 -0.00027 -0.00417 -0.00444 -0.00349 D41 -3.08196 -0.00036 -0.00042 0.00442 0.00400 -3.07796 D42 3.13526 0.00011 0.00006 0.00205 0.00211 3.13737 D43 0.05235 -0.00021 -0.00010 0.01064 0.01054 0.06289 D44 -3.12299 -0.00006 -0.00017 0.01103 0.01092 -3.11207 D45 0.01008 0.00005 -0.00011 0.01037 0.01032 0.02039 D46 0.00280 -0.00014 -0.00030 -0.00575 -0.00605 -0.00325 D47 3.13587 -0.00004 -0.00023 -0.00640 -0.00665 3.12922 D48 3.11521 0.00006 0.00013 -0.01395 -0.01377 3.10144 D49 0.00434 -0.00024 -0.00073 -0.02399 -0.02468 -0.02034 D50 -0.01084 0.00018 0.00025 0.00242 0.00267 -0.00817 D51 -3.12172 -0.00013 -0.00061 -0.00761 -0.00824 -3.12996 D52 -0.00469 0.00016 0.00040 0.00596 0.00637 0.00168 D53 3.13676 0.00017 0.00055 0.01244 0.01299 -3.13343 D54 -3.13776 0.00006 0.00034 0.00662 0.00698 -3.13077 D55 0.00370 0.00007 0.00049 0.01310 0.01360 0.01730 D56 0.01452 -0.00021 -0.00045 -0.00280 -0.00326 0.01126 D57 3.13408 0.00012 0.00038 0.00258 0.00294 3.13702 D58 -3.12693 -0.00022 -0.00061 -0.00930 -0.00991 -3.13684 D59 -0.00738 0.00011 0.00022 -0.00392 -0.00370 -0.01108 D60 -0.02249 0.00024 0.00040 -0.00054 -0.00014 -0.02262 D61 3.13910 0.00016 0.00007 -0.00855 -0.00851 3.13059 D62 3.14113 -0.00009 -0.00043 -0.00593 -0.00635 3.13477 D63 0.01953 -0.00016 -0.00076 -0.01394 -0.01473 0.00480 D64 0.02075 -0.00023 -0.00030 0.00070 0.00041 0.02116 D65 3.13141 0.00008 0.00056 0.01078 0.01138 -3.14040 D66 -3.14083 -0.00015 0.00005 0.00887 0.00888 -3.13195 D67 -0.03017 0.00016 0.00091 0.01894 0.01985 -0.01032 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.728576 0.001800 NO RMS Displacement 0.132952 0.001200 NO Predicted change in Energy=-4.087989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029113 -0.325773 -0.359680 2 6 0 -0.036098 -0.575358 1.153917 3 6 0 1.082539 -0.175811 2.065184 4 6 0 0.822648 -0.283927 3.442671 5 6 0 1.784180 0.091702 4.376463 6 6 0 3.020676 0.585918 3.950647 7 6 0 3.289296 0.685255 2.584240 8 6 0 2.331109 0.310882 1.640158 9 1 0 2.571107 0.336368 0.586052 10 1 0 4.253995 1.056989 2.246887 11 1 0 3.772019 0.881675 4.679212 12 1 0 1.569158 0.003005 5.438792 13 1 0 -0.146002 -0.659756 3.757474 14 8 0 -1.090666 -1.020795 1.613085 15 6 0 -0.572980 1.062342 -0.616885 16 6 0 0.277812 2.167644 -0.747630 17 6 0 -0.259068 3.440885 -0.949501 18 6 0 -1.641939 3.621347 -1.020228 19 6 0 -2.493728 2.522271 -0.874546 20 6 0 -1.960465 1.246691 -0.686370 21 1 0 -2.620110 0.388504 -0.573684 22 1 0 -3.572045 2.651971 -0.917530 23 1 0 -2.056687 4.614706 -1.173246 24 1 0 0.406497 4.293997 -1.057913 25 1 0 1.353965 2.034125 -0.683311 26 8 0 1.267424 -0.538187 -0.912972 27 1 0 1.216787 -0.257391 -1.845193 28 1 0 -0.742161 -1.062312 -0.757973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534052 0.000000 3 C 2.671745 1.497129 0.000000 4 C 3.896809 2.461864 1.405953 0.000000 5 C 5.088552 3.760743 2.430200 1.391980 0.000000 6 C 5.358294 4.302805 2.809195 2.417849 1.398031 7 C 4.549800 3.833173 2.425001 2.785780 2.414487 8 C 3.158374 2.574008 1.405860 2.424522 2.799025 9 H 2.844992 2.819793 2.160091 3.406193 3.878961 10 H 5.201080 4.718478 3.407484 3.873254 3.401010 11 H 6.426271 5.390028 3.896757 3.403887 2.160375 12 H 6.023689 4.612104 3.413209 2.150373 1.087494 13 H 4.132331 2.607242 2.146477 1.085648 2.161814 14 O 2.345581 1.233436 2.375124 2.747933 4.139885 15 C 1.512881 2.471041 3.386334 4.498912 5.606413 16 C 2.542015 3.352384 3.748505 4.885250 5.730184 17 C 3.819487 4.539195 4.895787 5.859651 6.614967 18 C 4.314776 4.991790 5.600086 6.422057 7.302120 19 C 3.801417 4.444088 5.358297 6.124660 7.195920 20 C 2.511870 3.226408 4.342170 5.209366 6.402238 21 H 2.696156 3.254344 4.581669 5.332528 6.632482 22 H 4.661601 5.216270 6.209517 6.851583 7.954275 23 H 5.401970 6.036161 6.579607 7.320783 8.124599 24 H 4.692501 5.366442 5.494538 6.433181 7.006407 25 H 2.754407 3.480960 3.537190 4.762288 5.436857 26 O 1.425573 2.443886 3.005813 4.385670 5.351815 27 H 1.940023 3.265804 3.913531 5.302599 6.257220 28 H 1.099802 2.095465 3.476439 4.549717 5.837515 6 7 8 9 10 6 C 0.000000 7 C 1.396100 0.000000 8 C 2.426831 1.396270 0.000000 9 H 3.403659 2.151807 1.081383 0.000000 10 H 2.155409 1.087491 2.149950 2.471797 0.000000 11 H 1.087564 2.158821 3.411433 4.300408 2.485808 12 H 2.158996 3.401883 3.886512 4.966298 4.302033 13 H 3.408353 3.871280 3.400183 4.293351 4.958736 14 O 4.994883 4.799773 3.671872 4.037979 5.769254 15 C 5.831268 5.030563 3.754020 3.443744 5.612566 16 C 5.665595 4.729468 3.655835 3.223582 5.100070 17 C 6.551260 5.715917 4.817911 4.472788 6.022257 18 C 7.460792 6.777161 5.815664 5.578618 7.211935 19 C 7.578958 6.984354 5.873077 5.706494 7.577741 20 C 6.837420 6.210644 4.970521 4.794047 6.874554 21 H 7.233741 6.706834 5.424177 5.319440 7.460282 22 H 8.451728 7.950370 6.846145 6.735065 8.590949 23 H 8.262266 7.624882 6.759505 6.543377 8.011202 24 H 6.757918 5.882077 5.181595 4.801144 6.016906 25 H 5.133108 4.030117 3.053340 2.444401 4.236865 26 O 5.290775 4.220814 2.893236 2.170601 4.631296 27 H 6.128372 4.980336 3.703015 2.845643 5.262827 28 H 6.248737 5.520600 4.132999 3.839330 6.203402 11 12 13 14 15 11 H 0.000000 12 H 2.490305 0.000000 13 H 4.310047 2.491557 0.000000 14 O 6.055265 4.770625 2.370895 0.000000 15 C 6.852758 6.510158 4.720481 3.095194 0.000000 16 C 6.581323 6.680198 5.335707 4.196647 1.400940 17 C 7.381167 7.481424 6.243689 5.212004 2.422115 18 C 8.324684 8.069850 6.587268 5.365419 2.802475 19 C 8.532020 7.919089 6.090379 4.550847 2.426326 20 C 7.860285 7.177924 5.164742 3.344478 1.401402 21 H 8.288272 7.338149 5.096958 3.017827 2.155613 22 H 9.401742 8.593708 6.675400 5.103965 3.407595 23 H 9.064249 8.839320 7.468779 6.360480 3.889758 24 H 7.475646 7.872202 6.930575 6.133738 3.405506 25 H 5.994312 6.453828 5.406243 4.536760 2.159141 26 O 6.289795 6.381914 4.881149 3.489191 2.456918 27 H 7.098911 7.297150 5.780049 4.226914 2.540413 28 H 7.329385 6.699029 4.572387 2.396893 2.136044 16 17 18 19 20 16 C 0.000000 17 C 1.396472 0.000000 18 C 2.423429 1.396389 0.000000 19 C 2.797017 2.417267 1.398118 0.000000 20 C 2.421114 2.788992 2.419072 1.395308 0.000000 21 H 3.404930 3.877214 3.406977 2.158577 1.088262 22 H 3.883921 3.405764 2.162301 1.086940 2.150683 23 H 3.408687 2.158553 1.087287 2.158358 3.404384 24 H 2.152722 1.087442 2.156379 3.403519 3.876419 25 H 1.086310 2.156781 3.407085 3.883246 3.406686 26 O 2.885861 4.261986 5.077167 4.849139 3.695457 27 H 2.822608 4.081379 4.888506 4.736729 3.701360 28 H 3.387192 4.533084 4.776509 3.991343 2.611683 21 22 23 24 25 21 H 0.000000 22 H 2.479454 0.000000 23 H 4.305544 2.492796 0.000000 24 H 4.964646 4.306363 2.486651 0.000000 25 H 4.302715 4.970128 4.304879 2.478920 0.000000 26 O 4.010834 5.796343 6.137570 4.910418 2.583994 27 H 4.093372 5.679600 5.908001 4.689511 2.572904 28 H 2.380236 4.672216 5.842001 5.486295 3.739952 26 27 28 26 O 0.000000 27 H 0.974908 0.000000 28 H 2.082585 2.380634 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.710936 -1.104624 -1.102499 2 6 0 0.460047 -1.362415 -0.145598 3 6 0 1.625504 -0.435159 0.007046 4 6 0 2.496846 -0.712527 1.075003 5 6 0 3.594284 0.106536 1.324751 6 6 0 3.838196 1.219509 0.514633 7 6 0 2.983207 1.494125 -0.554327 8 6 0 1.879925 0.678287 -0.812681 9 1 0 1.258760 0.866009 -1.677726 10 1 0 3.174977 2.351128 -1.195737 11 1 0 4.694115 1.861419 0.709951 12 1 0 4.259607 -0.119923 2.154632 13 1 0 2.288133 -1.574432 1.701254 14 8 0 0.329568 -2.334459 0.602379 15 6 0 -1.732725 -0.248975 -0.386523 16 6 0 -1.733265 1.146400 -0.511256 17 6 0 -2.668657 1.908970 0.191355 18 6 0 -3.605037 1.289214 1.021414 19 6 0 -3.596720 -0.102019 1.159757 20 6 0 -2.672393 -0.868121 0.448709 21 1 0 -2.663432 -1.951355 0.552814 22 1 0 -4.314084 -0.594798 1.810907 23 1 0 -4.329175 1.886314 1.570312 24 1 0 -2.669170 2.991166 0.084674 25 1 0 -1.000507 1.634144 -1.147843 26 8 0 -0.260030 -0.540196 -2.331466 27 1 0 -1.060988 -0.306694 -2.835837 28 1 0 -1.144200 -2.100937 -1.273406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9423671 0.3392785 0.3199687 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.9216149951 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.65D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.005956 -0.002427 -0.004506 Ang= -0.90 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) = -686.857611368 A.U. after 15 cycles NFock= 15 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1149351320 words. Actual scratch disk usage= 1133460888 words. GetIJB would need an additional 55128266 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054755729D+00 E2= -0.2889750924D+00 alpha-beta T2 = 0.5399418824D+00 E2= -0.1550515364D+01 beta-beta T2 = 0.1054755729D+00 E2= -0.2889750924D+00 ANorm= 0.1323213145D+01 E2 = -0.2128465549D+01 EUMP2 = -0.68898607691660D+03 IDoAtm=1111111111111111111111111111 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=3.59D-03 Max=7.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.36D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=8.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.56D-05 Max=1.35D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.09D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.41D-06 Max=6.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.15D-07 Max=8.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.57D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.89D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.48D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.11D-09 Max=3.09D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.83D-09 Max=1.15D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.91D-10 Max=2.18D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.92D-10 Max=5.92D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.07D-10 Max=2.33D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.87D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.49D-11 Max=5.15D-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 0.001365095 -0.002147974 -0.000314323 2 6 -0.001075704 0.003721449 0.000633878 3 6 0.000591883 -0.000443081 -0.000047743 4 6 -0.000274554 0.000869094 0.000000256 5 6 -0.000099366 -0.000193383 -0.000454557 6 6 -0.000268251 0.000082856 -0.000421286 7 6 -0.000626652 -0.000309628 0.000240513 8 6 0.000008554 -0.001462102 0.000013130 9 1 -0.000452204 0.001158790 -0.000616667 10 1 0.000041998 -0.000057311 -0.000013052 11 1 0.000061399 -0.000017105 -0.000011887 12 1 -0.000049770 0.000075453 -0.000046230 13 1 -0.000258157 -0.000197567 0.000136357 14 8 0.000237710 -0.001836739 0.000515344 15 6 -0.001001607 0.001628356 0.000383597 16 6 -0.000595111 -0.000742178 0.000460760 17 6 0.000168061 -0.000199935 -0.000969445 18 6 -0.000874350 -0.000321648 0.001002999 19 6 0.001472964 -0.000778277 -0.000442121 20 6 0.000063375 0.000688137 0.001182180 21 1 0.000070522 -0.000005976 0.000262008 22 1 -0.000191511 0.000537121 -0.000494033 23 1 0.000214288 0.000073862 -0.000067578 24 1 0.000026878 0.000119454 0.000163355 25 1 0.000277407 -0.000356037 0.000036889 26 8 0.000436747 0.000755011 -0.000833884 27 1 -0.000024608 -0.000511200 -0.000112354 28 1 0.000754966 -0.000129442 -0.000186104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721449 RMS 0.000758055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462932 RMS 0.000592211 Search for a local minimum. Step number 13 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -5.66D-04 DEPred=-4.09D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 3.2771D+00 1.3262D+00 Trust test= 1.39D+00 RLast= 4.42D-01 DXMaxT set to 1.95D+00 ITU= 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00077 0.00928 0.01359 0.01881 0.02105 Eigenvalues --- 0.02543 0.02703 0.02757 0.02811 0.02817 Eigenvalues --- 0.02835 0.02836 0.02842 0.02852 0.02854 Eigenvalues --- 0.02858 0.02860 0.02862 0.02867 0.02895 Eigenvalues --- 0.02963 0.03127 0.03576 0.05990 0.06989 Eigenvalues --- 0.07902 0.13813 0.15972 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16017 0.16054 Eigenvalues --- 0.16072 0.16856 0.18407 0.21813 0.21968 Eigenvalues --- 0.22010 0.22136 0.22575 0.23553 0.23644 Eigenvalues --- 0.25031 0.26088 0.28938 0.30699 0.31753 Eigenvalues --- 0.32593 0.33139 0.33224 0.33236 0.33248 Eigenvalues --- 0.33254 0.33282 0.33335 0.33475 0.33558 Eigenvalues --- 0.34522 0.43848 0.45003 0.49612 0.50278 Eigenvalues --- 0.50463 0.50572 0.52435 0.55595 0.56087 Eigenvalues --- 0.56358 0.56484 0.56608 0.56716 0.57011 Eigenvalues --- 0.60926 0.76109 0.98944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.31286564D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.35745 -1.35745 Iteration 1 RMS(Cart)= 0.23176630 RMS(Int)= 0.05193222 Iteration 2 RMS(Cart)= 0.15489568 RMS(Int)= 0.01257623 Iteration 3 RMS(Cart)= 0.03741235 RMS(Int)= 0.00043399 Iteration 4 RMS(Cart)= 0.00080717 RMS(Int)= 0.00009651 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00009651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 -0.00029 0.00224 -0.00230 -0.00007 2.89887 R2 2.85893 0.00046 -0.00587 0.00860 0.00273 2.86166 R3 2.69394 0.00071 -0.00598 -0.00208 -0.00805 2.68589 R4 2.07833 -0.00034 0.00306 -0.00215 0.00091 2.07924 R5 2.82916 -0.00187 0.00497 -0.00412 0.00085 2.83001 R6 2.33086 0.00065 -0.00012 0.00051 0.00039 2.33125 R7 2.65687 -0.00036 0.00168 -0.00124 0.00045 2.65731 R8 2.65669 -0.00095 0.00134 -0.00194 -0.00059 2.65610 R9 2.63046 -0.00066 0.00114 -0.00067 0.00046 2.63092 R10 2.05158 0.00034 -0.00043 0.00074 0.00031 2.05189 R11 2.64190 -0.00011 0.00029 -0.00043 -0.00015 2.64174 R12 2.05507 -0.00004 0.00015 -0.00010 0.00004 2.05511 R13 2.63825 -0.00030 0.00143 -0.00039 0.00103 2.63928 R14 2.05520 0.00003 0.00011 0.00012 0.00023 2.05543 R15 2.63857 -0.00057 0.00040 -0.00137 -0.00097 2.63760 R16 2.05506 0.00002 -0.00010 0.00017 0.00007 2.05513 R17 2.04352 0.00053 -0.00060 0.00100 0.00040 2.04392 R18 2.64739 -0.00109 -0.00548 -0.00418 -0.00964 2.63775 R19 2.64827 -0.00060 0.00498 0.00162 0.00665 2.65491 R20 2.63895 -0.00034 0.00355 0.00152 0.00505 2.64400 R21 2.05283 0.00032 0.00307 -0.00141 0.00166 2.05449 R22 2.63879 -0.00019 -0.00233 -0.00255 -0.00492 2.63387 R23 2.05497 0.00009 0.00019 0.00047 0.00066 2.05562 R24 2.64206 -0.00057 0.00170 0.00002 0.00171 2.64377 R25 2.05467 0.00000 -0.00011 -0.00002 -0.00013 2.05454 R26 2.63675 -0.00038 -0.00131 -0.00234 -0.00363 2.63312 R27 2.05402 0.00027 -0.00015 0.00094 0.00079 2.05481 R28 2.05652 -0.00001 -0.00026 -0.00002 -0.00028 2.05624 R29 1.84231 -0.00004 0.00058 0.00084 0.00142 1.84373 A1 1.89166 -0.00233 -0.00633 -0.01238 -0.01870 1.87295 A2 1.94211 0.00195 -0.00424 0.00084 -0.00341 1.93871 A3 1.81874 0.00011 0.00649 -0.00139 0.00517 1.82391 A4 1.97979 -0.00046 -0.00084 0.00935 0.00838 1.98816 A5 1.89635 0.00147 0.00295 0.00921 0.01217 1.90852 A6 1.92763 -0.00071 0.00263 -0.00644 -0.00388 1.92376 A7 2.15764 -0.00131 -0.00219 -0.01424 -0.01664 2.14100 A8 2.01524 0.00131 -0.00067 0.00983 0.00894 2.02417 A9 2.10438 0.00007 0.00270 0.00076 0.00325 2.10763 A10 2.02385 0.00005 -0.00042 0.00040 -0.00010 2.02375 A11 2.17969 -0.00104 0.00082 -0.00446 -0.00371 2.17599 A12 2.07944 0.00099 -0.00056 0.00388 0.00326 2.08271 A13 2.10460 -0.00054 0.00089 -0.00226 -0.00138 2.10323 A14 2.06650 0.00031 -0.00004 0.00129 0.00124 2.06774 A15 2.11206 0.00023 -0.00084 0.00102 0.00016 2.11222 A16 2.09673 -0.00012 -0.00072 -0.00041 -0.00114 2.09559 A17 2.09062 0.00003 0.00023 0.00022 0.00045 2.09107 A18 2.09583 0.00009 0.00048 0.00019 0.00067 2.09650 A19 2.08683 0.00018 0.00002 0.00104 0.00106 2.08789 A20 2.09800 -0.00004 -0.00047 -0.00012 -0.00058 2.09742 A21 2.09831 -0.00013 0.00043 -0.00093 -0.00049 2.09782 A22 2.10673 0.00006 0.00076 0.00003 0.00074 2.10747 A23 2.09280 -0.00002 -0.00005 -0.00050 -0.00060 2.09220 A24 2.08365 -0.00004 -0.00067 0.00047 -0.00025 2.08340 A25 2.09194 -0.00058 -0.00043 -0.00225 -0.00269 2.08925 A26 2.09435 0.00017 -0.00106 0.00049 -0.00060 2.09376 A27 2.09494 0.00043 0.00087 0.00206 0.00290 2.09784 A28 2.11935 -0.00246 0.00762 0.00344 0.01064 2.12999 A29 2.07721 0.00205 -0.01038 -0.00384 -0.01457 2.06264 A30 2.08617 0.00042 0.00229 -0.00020 0.00186 2.08802 A31 2.09366 0.00020 -0.00273 0.00149 -0.00121 2.09245 A32 2.09338 -0.00043 0.00043 -0.00074 -0.00032 2.09306 A33 2.09611 0.00023 0.00229 -0.00073 0.00155 2.09766 A34 2.10120 -0.00037 0.00263 -0.00063 0.00195 2.10315 A35 2.08793 0.00022 -0.00224 0.00035 -0.00188 2.08605 A36 2.09403 0.00015 -0.00042 0.00030 -0.00012 2.09392 A37 2.09033 -0.00007 -0.00100 -0.00133 -0.00239 2.08794 A38 2.09781 -0.00020 0.00158 -0.00067 0.00088 2.09870 A39 2.09494 0.00027 -0.00044 0.00208 0.00161 2.09655 A40 2.09424 0.00038 0.00006 0.00265 0.00272 2.09697 A41 2.10190 -0.00078 0.01001 -0.00390 0.00606 2.10795 A42 2.08699 0.00040 -0.00992 0.00125 -0.00872 2.07826 A43 2.10056 -0.00056 -0.00125 -0.00179 -0.00306 2.09751 A44 2.08433 0.00019 -0.00034 -0.00120 -0.00172 2.08261 A45 2.09812 0.00037 0.00191 0.00320 0.00493 2.10305 A46 1.85560 0.00021 0.00920 -0.00244 0.00676 1.86236 D1 -1.51075 0.00066 0.06434 0.12242 0.18672 -1.32403 D2 1.51437 0.00141 0.06296 0.08685 0.14974 1.66411 D3 0.67770 -0.00025 0.05577 0.12606 0.18190 0.85960 D4 -2.58036 0.00050 0.05439 0.09048 0.14492 -2.43544 D5 2.75515 -0.00005 0.06056 0.11803 0.17860 2.93375 D6 -0.50291 0.00070 0.05917 0.08245 0.14161 -0.36130 D7 1.64342 0.00054 0.21028 0.20423 0.41457 2.05799 D8 -1.46557 0.00059 0.23308 0.22562 0.45868 -1.00689 D9 -0.52270 0.00008 0.22114 0.20591 0.42714 -0.09556 D10 2.65150 0.00014 0.24394 0.22730 0.47125 3.12275 D11 -2.67362 0.00023 0.21615 0.20097 0.41710 -2.25652 D12 0.50058 0.00028 0.23896 0.22236 0.46122 0.96179 D13 -3.02403 0.00063 -0.01249 -0.03810 -0.05056 -3.07459 D14 -0.88560 -0.00129 -0.02473 -0.04686 -0.07159 -0.95719 D15 1.24805 -0.00024 -0.01952 -0.03299 -0.05254 1.19551 D16 2.96980 0.00030 -0.07648 -0.08063 -0.15706 2.81274 D17 -0.14991 0.00046 -0.06610 -0.07106 -0.13714 -0.28705 D18 -0.04963 -0.00055 -0.07480 -0.04382 -0.11863 -0.16827 D19 3.11384 -0.00039 -0.06442 -0.03424 -0.09871 3.01513 D20 -3.11522 -0.00001 0.00802 0.00002 0.00806 -3.10715 D21 0.01892 0.00010 0.00870 0.00708 0.01580 0.03472 D22 0.00582 -0.00019 -0.00172 -0.00908 -0.01082 -0.00499 D23 3.13996 -0.00007 -0.00104 -0.00202 -0.00308 3.13688 D24 3.11323 0.00001 -0.00743 0.00115 -0.00628 3.10695 D25 -0.09546 0.00052 -0.01881 0.00636 -0.01243 -0.10789 D26 -0.00584 0.00018 0.00325 0.01105 0.01431 0.00847 D27 3.06866 0.00070 -0.00813 0.01626 0.00816 3.07682 D28 0.00354 0.00008 0.00289 0.00434 0.00723 0.01076 D29 3.14116 0.00004 0.00216 0.00214 0.00430 -3.13773 D30 -3.13040 -0.00004 0.00219 -0.00290 -0.00071 -3.13111 D31 0.00722 -0.00009 0.00146 -0.00510 -0.00364 0.00358 D32 -0.01284 0.00005 -0.00556 -0.00152 -0.00708 -0.01992 D33 3.13939 -0.00003 -0.00432 -0.00176 -0.00607 3.13332 D34 3.13274 0.00009 -0.00482 0.00069 -0.00414 3.12859 D35 0.00178 0.00002 -0.00359 0.00045 -0.00313 -0.00136 D36 0.01286 -0.00005 0.00716 0.00360 0.01078 0.02363 D37 -3.12799 -0.00017 -0.00176 -0.00446 -0.00621 -3.13420 D38 -3.13937 0.00002 0.00592 0.00384 0.00977 -3.12960 D39 0.00296 -0.00010 -0.00300 -0.00422 -0.00722 -0.00425 D40 -0.00349 -0.00006 -0.00602 -0.00844 -0.01444 -0.01793 D41 -3.07796 -0.00057 0.00543 -0.01359 -0.00814 -3.08610 D42 3.13737 0.00005 0.00286 -0.00041 0.00245 3.13982 D43 0.06289 -0.00045 0.01431 -0.00556 0.00876 0.07165 D44 -3.11207 -0.00019 0.01483 0.00529 0.02053 -3.09154 D45 0.02039 -0.00004 0.01401 0.00895 0.02329 0.04368 D46 -0.00325 -0.00021 -0.00821 -0.01627 -0.02450 -0.02775 D47 3.12922 -0.00007 -0.00903 -0.01262 -0.02175 3.10747 D48 3.10144 0.00023 -0.01869 -0.00148 -0.01982 3.08163 D49 -0.02034 0.00003 -0.03350 -0.01344 -0.04661 -0.06695 D50 -0.00817 0.00034 0.00362 0.01943 0.02303 0.01485 D51 -3.12996 0.00013 -0.01118 0.00746 -0.00377 -3.13373 D52 0.00168 0.00014 0.00865 0.00965 0.01839 0.02007 D53 -3.13343 -0.00001 0.01763 0.00627 0.02390 -3.10953 D54 -3.13077 -0.00001 0.00948 0.00599 0.01563 -3.11514 D55 0.01730 -0.00015 0.01847 0.00261 0.02115 0.03845 D56 0.01126 -0.00018 -0.00443 -0.00598 -0.01045 0.00080 D57 3.13702 0.00004 0.00400 0.00012 0.00408 3.14110 D58 -3.13684 -0.00003 -0.01345 -0.00259 -0.01600 3.13035 D59 -0.01108 0.00018 -0.00502 0.00352 -0.00147 -0.01255 D60 -0.02262 0.00030 -0.00019 0.00899 0.00881 -0.01381 D61 3.13059 0.00024 -0.01155 0.00800 -0.00357 3.12702 D62 3.13477 0.00008 -0.00863 0.00293 -0.00569 3.12908 D63 0.00480 0.00003 -0.01999 0.00193 -0.01808 -0.01328 D64 0.02116 -0.00038 0.00056 -0.01582 -0.01517 0.00599 D65 -3.14040 -0.00018 0.01544 -0.00381 0.01186 -3.12853 D66 -3.13195 -0.00033 0.01206 -0.01486 -0.00290 -3.13485 D67 -0.01032 -0.00013 0.02694 -0.00286 0.02413 0.01381 Item Value Threshold Converged? Maximum Force 0.002463 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 2.007753 0.001800 NO RMS Displacement 0.383863 0.001200 NO Predicted change in Energy=-6.978044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073839 -0.403993 -0.521804 2 6 0 0.027671 -0.762160 0.969099 3 6 0 1.021576 -0.235991 1.958055 4 6 0 0.637501 -0.298747 3.309320 5 6 0 1.471811 0.201764 4.305161 6 6 0 2.696494 0.784132 3.965652 7 6 0 3.087253 0.838710 2.625895 8 6 0 2.256427 0.343727 1.619484 9 1 0 2.589221 0.343544 0.590361 10 1 0 4.042258 1.284650 2.357901 11 1 0 3.346157 1.182640 4.741660 12 1 0 1.165076 0.144105 5.346929 13 1 0 -0.321253 -0.745453 3.554754 14 8 0 -0.973636 -1.375961 1.346602 15 6 0 -0.452834 1.008818 -0.662373 16 6 0 0.336448 2.047310 -1.159301 17 6 0 -0.176279 3.347972 -1.213956 18 6 0 -1.463098 3.621060 -0.753346 19 6 0 -2.245511 2.585064 -0.231994 20 6 0 -1.746525 1.284794 -0.189088 21 1 0 -2.354693 0.472642 0.204023 22 1 0 -3.246739 2.779535 0.144927 23 1 0 -1.857196 4.633379 -0.797360 24 1 0 0.433021 4.147277 -1.630069 25 1 0 1.349693 1.844486 -1.497192 26 8 0 1.380011 -0.587295 -1.051373 27 1 0 1.351774 -0.284669 -1.978483 28 1 0 -0.630317 -1.104372 -0.995363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534016 0.000000 3 C 2.660100 1.497577 0.000000 4 C 3.873796 2.462372 1.406189 0.000000 5 C 5.061705 3.760851 2.429660 1.392223 0.000000 6 C 5.331719 4.300345 2.806501 2.417199 1.397951 7 C 4.531333 3.829986 2.422398 2.786066 2.415634 8 C 3.147680 2.571642 1.405546 2.426776 2.801542 9 H 2.850064 2.815593 2.159620 3.408004 3.881810 10 H 5.185804 4.715412 3.405399 3.873592 3.401714 11 H 6.397618 5.387654 3.894181 3.403369 2.160051 12 H 5.994434 4.613069 3.413141 2.150885 1.087516 13 H 4.109868 2.609145 2.147601 1.085814 2.162269 14 O 2.352205 1.233644 2.377873 2.758336 4.150000 15 C 1.514325 2.455392 3.254240 4.321215 5.388135 16 C 2.546419 3.538156 3.924382 5.056005 5.878387 17 C 3.823464 4.658380 4.933691 5.866926 6.563192 18 C 4.314723 4.939820 5.329366 6.023508 6.774495 19 C 3.794448 4.220650 4.840302 5.400836 6.331223 20 C 2.505280 2.946046 3.819083 4.519960 5.632843 21 H 2.681992 2.790293 3.870140 4.380769 5.615590 22 H 4.648184 4.893324 5.531667 5.880180 6.798321 23 H 5.401847 5.982052 6.292091 6.885797 7.533740 24 H 4.698013 5.569790 5.695093 6.648798 7.202301 25 H 2.763123 3.824257 4.046577 5.310671 6.031647 26 O 1.421312 2.437562 3.050991 4.432857 5.415118 27 H 1.941461 3.266417 3.950662 5.335845 6.303587 28 H 1.100284 2.099802 3.493640 4.559242 5.849829 6 7 8 9 10 6 C 0.000000 7 C 1.396646 0.000000 8 C 2.427369 1.395758 0.000000 9 H 3.405616 2.153282 1.081595 0.000000 10 H 2.155565 1.087528 2.149369 2.474105 0.000000 11 H 1.087685 2.159116 3.411637 4.302362 2.485411 12 H 2.159353 3.403126 3.889055 4.969196 4.302709 13 H 3.408117 3.871726 3.402355 4.294695 4.959234 14 O 4.999529 4.799185 3.669483 4.027723 5.767215 15 C 5.602443 4.834651 3.604069 3.356490 5.422545 16 C 5.781919 4.832737 3.782877 3.322517 5.165790 17 C 6.454026 5.629520 4.792905 4.464318 5.900129 18 C 6.900675 6.313987 5.496008 5.382281 6.741485 19 C 6.729562 6.297273 5.359012 5.392153 6.923487 20 C 6.103520 5.611464 4.492234 4.504685 6.324331 21 H 6.305662 5.967767 4.825203 4.960666 6.798495 22 H 7.341771 7.073998 6.196153 6.339628 7.762822 23 H 7.631454 7.110961 6.415929 6.332383 7.481526 24 H 6.909860 6.008727 5.324604 4.903865 6.093040 25 H 5.725460 4.585907 3.576048 2.854318 4.735511 26 O 5.365117 4.297728 2.961146 2.241415 4.713267 27 H 6.187354 5.047193 3.762797 2.919740 5.339072 28 H 6.264647 5.541607 4.155444 3.869937 6.227742 11 12 13 14 15 11 H 0.000000 12 H 2.490386 0.000000 13 H 4.310009 2.492464 0.000000 14 O 6.060815 4.784068 2.387275 0.000000 15 C 6.608034 6.283078 4.569348 3.161390 0.000000 16 C 6.680370 6.829337 5.518551 4.440119 1.395839 17 C 7.250213 7.423558 6.286314 5.432107 2.419167 18 C 7.698696 7.497325 6.239389 5.442387 2.802270 19 C 7.613854 6.979597 5.397645 4.449646 2.425586 20 C 7.089296 6.358150 4.491064 3.167857 1.404920 21 H 7.320788 6.240689 4.104392 2.574906 2.157590 22 H 8.194285 7.312348 5.710598 4.886631 3.404861 23 H 8.346450 8.187796 7.087443 6.441229 3.889460 24 H 7.607521 8.077116 7.168691 6.430041 3.401632 25 H 6.583858 7.054600 5.917940 4.884292 2.155080 26 O 6.368487 6.443556 4.912812 3.451367 2.461345 27 H 7.161765 7.340324 5.798970 4.201743 2.581059 28 H 7.345489 6.708711 4.574704 2.382526 2.146615 16 17 18 19 20 16 C 0.000000 17 C 1.399142 0.000000 18 C 2.424841 1.393786 0.000000 19 C 2.795638 2.414125 1.399024 0.000000 20 C 2.421058 2.787962 2.420095 1.393388 0.000000 21 H 3.403009 3.876038 3.409403 2.159712 1.088115 22 H 3.882833 3.405496 2.167126 1.087357 2.143935 23 H 3.410400 2.156688 1.087217 2.160098 3.405183 24 H 2.154255 1.087790 2.154255 3.401421 3.875650 25 H 1.087187 2.160853 3.409005 3.882613 3.407487 26 O 2.835810 4.234950 5.087469 4.886682 3.744794 27 H 2.672092 4.014416 4.967815 4.921997 3.906995 28 H 3.300698 4.480770 4.804352 4.099210 2.757555 21 22 23 24 25 21 H 0.000000 22 H 2.474064 0.000000 23 H 4.308364 2.501094 0.000000 24 H 4.963687 4.308360 2.484913 0.000000 25 H 4.300996 4.969715 4.307184 2.482094 0.000000 26 O 4.080135 5.845810 6.148128 4.862907 2.472496 27 H 4.367465 5.919843 5.989970 4.539565 2.182876 28 H 2.626589 4.819819 5.870794 5.395680 3.587205 26 27 28 26 O 0.000000 27 H 0.975660 0.000000 28 H 2.076518 2.359475 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.739557 -1.485024 -0.781202 2 6 0 0.492840 -1.480422 0.132244 3 6 0 1.556466 -0.429426 0.049533 4 6 0 2.387767 -0.305130 1.176856 5 6 0 3.381484 0.669088 1.218217 6 6 0 3.551656 1.542251 0.139841 7 6 0 2.735754 1.415494 -0.986595 8 6 0 1.733809 0.445050 -1.036470 9 1 0 1.141066 0.320645 -1.932586 10 1 0 2.869247 2.088182 -1.830626 11 1 0 4.322417 2.308963 0.173576 12 1 0 4.020361 0.752813 2.094299 13 1 0 2.235687 -0.985047 2.009669 14 8 0 0.482675 -2.296309 1.057502 15 6 0 -1.681803 -0.414420 -0.272128 16 6 0 -2.041305 0.686844 -1.050808 17 6 0 -2.867662 1.680218 -0.514204 18 6 0 -3.316978 1.591754 0.802203 19 6 0 -2.936509 0.500801 1.591083 20 6 0 -2.126435 -0.499684 1.057847 21 1 0 -1.837076 -1.356749 1.662582 22 1 0 -3.265143 0.419897 2.624427 23 1 0 -3.958596 2.366276 1.215099 24 1 0 -3.168581 2.520648 -1.135824 25 1 0 -1.673754 0.773361 -2.070316 26 8 0 -0.366868 -1.324245 -2.143326 27 1 0 -1.195058 -1.274080 -2.656646 28 1 0 -1.194190 -2.474827 -0.625556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8317782 0.3710078 0.3519625 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.4150459817 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.70D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986871 0.158643 -0.024305 -0.018079 Ang= 18.59 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) = -686.855917834 A.U. after 16 cycles NFock= 16 Conv=0.89D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1165138864 words. Actual scratch disk usage= 1149140400 words. GetIJB would need an additional 55147604 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055766355D+00 E2= -0.2892144269D+00 alpha-beta T2 = 0.5402203102D+00 E2= -0.1551223386D+01 beta-beta T2 = 0.1055766355D+00 E2= -0.2892144269D+00 ANorm= 0.1323394719D+01 E2 = -0.2129652239D+01 EUMP2 = -0.68898557007319D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=7.55D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-04 Max=1.50D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-04 Max=7.89D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=3.23D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.56D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.49D-06 Max=6.38D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=3.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.44D-07 Max=7.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-07 Max=3.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.80D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.10D-08 Max=6.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.56D-09 Max=3.66D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.42D-09 Max=8.65D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.12D-09 Max=1.96D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.20D-10 Max=6.44D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.17D-10 Max=3.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.35D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.64D-11 Max=4.62D-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 0.000125747 -0.003208964 -0.000310571 2 6 0.000387429 0.003428202 -0.000237435 3 6 -0.000956908 0.000158508 -0.000089268 4 6 0.000283261 0.000094373 -0.000383879 5 6 0.000050582 -0.000301096 -0.000586897 6 6 -0.000223283 -0.000051247 -0.000513567 7 6 -0.000481777 0.000529456 0.000091853 8 6 -0.000627963 -0.002789730 -0.000018486 9 1 -0.000825074 0.001626223 -0.001655616 10 1 0.000139264 -0.000306231 0.000056156 11 1 0.000121709 -0.000206548 -0.000102615 12 1 -0.000135707 0.000336261 -0.000091276 13 1 -0.000156623 -0.000288399 0.000087844 14 8 0.000491375 -0.002243513 0.001456355 15 6 -0.002652410 0.002001899 0.006337365 16 6 -0.000545423 0.000912121 -0.000006309 17 6 0.001509876 -0.000791096 -0.002641058 18 6 -0.001427252 -0.000455325 0.001174979 19 6 -0.000178913 -0.001522363 -0.000768232 20 6 0.001551281 0.000871205 -0.002605707 21 1 -0.000005742 0.000449582 0.000538221 22 1 -0.000056865 0.001395681 -0.000639852 23 1 0.000301153 0.000095531 0.000193421 24 1 0.000237175 0.000138464 0.000808741 25 1 -0.000001564 0.001172508 0.000670370 26 8 0.002892038 0.000758898 -0.001538140 27 1 -0.000246051 -0.001889038 0.000537999 28 1 0.000430665 0.000084638 0.000235604 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337365 RMS 0.001321339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006490969 RMS 0.001322601 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 5.07D-04 DEPred=-6.98D-04 R=-7.26D-01 Trust test=-7.26D-01 RLast= 1.19D+00 DXMaxT set to 9.74D-01 ITU= -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00956 0.01327 0.01944 0.02104 Eigenvalues --- 0.02539 0.02689 0.02726 0.02811 0.02817 Eigenvalues --- 0.02836 0.02840 0.02852 0.02852 0.02854 Eigenvalues --- 0.02858 0.02861 0.02863 0.02867 0.02907 Eigenvalues --- 0.02961 0.02995 0.03749 0.06030 0.07038 Eigenvalues --- 0.07902 0.13741 0.15969 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16012 0.16016 0.16059 Eigenvalues --- 0.16103 0.16880 0.18074 0.21720 0.21959 Eigenvalues --- 0.22009 0.22131 0.22296 0.23519 0.23717 Eigenvalues --- 0.25006 0.25323 0.28949 0.30250 0.31823 Eigenvalues --- 0.32524 0.33139 0.33224 0.33236 0.33248 Eigenvalues --- 0.33254 0.33282 0.33335 0.33445 0.33535 Eigenvalues --- 0.34188 0.43880 0.44348 0.49657 0.50216 Eigenvalues --- 0.50450 0.50589 0.52050 0.55536 0.56095 Eigenvalues --- 0.56212 0.56493 0.56613 0.56658 0.56939 Eigenvalues --- 0.61003 0.71354 0.98720 RFO step: Lambda=-5.90181038D-04 EMin= 2.67306420D-03 Quartic linear search produced a step of -0.56474. Iteration 1 RMS(Cart)= 0.17536280 RMS(Int)= 0.01112989 Iteration 2 RMS(Cart)= 0.02882303 RMS(Int)= 0.00023565 Iteration 3 RMS(Cart)= 0.00052640 RMS(Int)= 0.00005576 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89887 -0.00187 0.00004 0.00006 0.00010 2.89897 R2 2.86166 0.00414 -0.00154 0.00529 0.00375 2.86541 R3 2.68589 0.00295 0.00455 0.00089 0.00544 2.69133 R4 2.07924 -0.00043 -0.00051 0.00050 -0.00001 2.07922 R5 2.83001 -0.00440 -0.00048 -0.00257 -0.00304 2.82696 R6 2.33125 0.00116 -0.00022 0.00091 0.00068 2.33193 R7 2.65731 -0.00113 -0.00025 0.00010 -0.00015 2.65716 R8 2.65610 -0.00179 0.00034 -0.00124 -0.00090 2.65520 R9 2.63092 -0.00057 -0.00026 -0.00057 -0.00084 2.63008 R10 2.05189 0.00028 -0.00018 0.00052 0.00034 2.05223 R11 2.64174 0.00015 0.00009 -0.00006 0.00002 2.64176 R12 2.05511 -0.00007 -0.00002 0.00000 -0.00003 2.05508 R13 2.63928 -0.00036 -0.00058 -0.00023 -0.00081 2.63847 R14 2.05543 -0.00008 -0.00013 0.00014 0.00001 2.05543 R15 2.63760 -0.00057 0.00055 -0.00068 -0.00012 2.63748 R16 2.05513 -0.00002 -0.00004 0.00006 0.00002 2.05515 R17 2.04392 0.00132 -0.00023 0.00114 0.00091 2.04483 R18 2.63775 0.00158 0.00544 -0.00184 0.00363 2.64139 R19 2.65491 -0.00105 -0.00375 0.00041 -0.00334 2.65158 R20 2.64400 -0.00143 -0.00285 -0.00033 -0.00317 2.64083 R21 2.05449 -0.00043 -0.00094 0.00106 0.00013 2.05461 R22 2.63387 0.00033 0.00278 -0.00036 0.00241 2.63628 R23 2.05562 -0.00007 -0.00037 0.00029 -0.00008 2.05554 R24 2.64377 -0.00082 -0.00097 -0.00155 -0.00255 2.64123 R25 2.05454 -0.00003 0.00007 -0.00011 -0.00003 2.05451 R26 2.63312 0.00028 0.00205 -0.00042 0.00161 2.63473 R27 2.05481 0.00008 -0.00045 0.00089 0.00044 2.05525 R28 2.05624 -0.00014 0.00016 -0.00016 0.00000 2.05624 R29 1.84373 -0.00109 -0.00080 -0.00022 -0.00102 1.84271 A1 1.87295 0.00069 0.01056 -0.00534 0.00522 1.87817 A2 1.93871 -0.00186 0.00192 0.00371 0.00565 1.94436 A3 1.82391 0.00076 -0.00292 0.00506 0.00209 1.82600 A4 1.98816 0.00033 -0.00473 -0.00683 -0.01152 1.97664 A5 1.90852 0.00055 -0.00688 0.00939 0.00248 1.91100 A6 1.92376 -0.00039 0.00219 -0.00481 -0.00260 1.92115 A7 2.14100 -0.00649 0.00940 -0.00239 0.00672 2.14772 A8 2.02417 0.00513 -0.00505 0.00565 0.00032 2.02449 A9 2.10763 0.00153 -0.00184 0.00094 -0.00118 2.10645 A10 2.02375 0.00291 0.00005 0.00009 0.00015 2.02390 A11 2.17599 -0.00466 0.00209 -0.00306 -0.00096 2.17503 A12 2.08271 0.00175 -0.00184 0.00289 0.00109 2.08380 A13 2.10323 -0.00113 0.00078 -0.00160 -0.00081 2.10241 A14 2.06774 0.00057 -0.00070 0.00093 0.00024 2.06797 A15 2.11222 0.00055 -0.00009 0.00066 0.00057 2.11280 A16 2.09559 -0.00002 0.00064 -0.00053 0.00011 2.09570 A17 2.09107 0.00002 -0.00025 0.00046 0.00021 2.09128 A18 2.09650 0.00000 -0.00038 0.00006 -0.00032 2.09618 A19 2.08789 0.00030 -0.00060 0.00096 0.00037 2.08825 A20 2.09742 -0.00005 0.00033 -0.00027 0.00005 2.09748 A21 2.09782 -0.00025 0.00028 -0.00067 -0.00039 2.09742 A22 2.10747 -0.00041 -0.00042 0.00029 -0.00008 2.10739 A23 2.09220 0.00018 0.00034 -0.00037 -0.00002 2.09218 A24 2.08340 0.00024 0.00014 0.00001 0.00016 2.08356 A25 2.08925 -0.00048 0.00152 -0.00205 -0.00057 2.08869 A26 2.09376 -0.00017 0.00034 0.00147 0.00172 2.09548 A27 2.09784 0.00071 -0.00164 0.00178 0.00006 2.09789 A28 2.12999 -0.00247 -0.00601 -0.00705 -0.01318 2.11681 A29 2.06264 0.00380 0.00823 0.00915 0.01727 2.07991 A30 2.08802 -0.00126 -0.00105 -0.00101 -0.00209 2.08593 A31 2.09245 0.00124 0.00068 0.00208 0.00283 2.09528 A32 2.09306 0.00038 0.00018 0.00037 0.00052 2.09358 A33 2.09766 -0.00163 -0.00087 -0.00245 -0.00336 2.09430 A34 2.10315 -0.00068 -0.00110 -0.00121 -0.00231 2.10084 A35 2.08605 0.00040 0.00106 0.00067 0.00170 2.08776 A36 2.09392 0.00029 0.00007 0.00063 0.00067 2.09459 A37 2.08794 0.00006 0.00135 -0.00060 0.00073 2.08867 A38 2.09870 -0.00025 -0.00050 -0.00095 -0.00142 2.09727 A39 2.09655 0.00018 -0.00091 0.00157 0.00068 2.09723 A40 2.09697 0.00029 -0.00154 0.00191 0.00036 2.09733 A41 2.10795 -0.00168 -0.00342 -0.00270 -0.00609 2.10186 A42 2.07826 0.00139 0.00493 0.00078 0.00573 2.08399 A43 2.09751 0.00035 0.00173 -0.00113 0.00067 2.09817 A44 2.08261 0.00023 0.00097 0.00124 0.00226 2.08487 A45 2.10305 -0.00058 -0.00278 -0.00022 -0.00295 2.10009 A46 1.86236 0.00025 -0.00382 0.00396 0.00014 1.86250 D1 -1.32403 0.00028 -0.10545 0.03271 -0.07275 -1.39678 D2 1.66411 0.00169 -0.08456 0.06368 -0.02084 1.64327 D3 0.85960 -0.00004 -0.10273 0.02287 -0.07991 0.77969 D4 -2.43544 0.00137 -0.08184 0.05383 -0.02800 -2.46345 D5 2.93375 -0.00101 -0.10086 0.02199 -0.07889 2.85486 D6 -0.36130 0.00040 -0.07997 0.05296 -0.02698 -0.38828 D7 2.05799 -0.00178 -0.23412 0.02820 -0.20594 1.85205 D8 -1.00689 -0.00277 -0.25904 0.01181 -0.24726 -1.25415 D9 -0.09556 -0.00013 -0.24122 0.03193 -0.20930 -0.30486 D10 3.12275 -0.00112 -0.26613 0.01554 -0.25062 2.87213 D11 -2.25652 -0.00027 -0.23555 0.03592 -0.19958 -2.45610 D12 0.96179 -0.00126 -0.26047 0.01953 -0.24091 0.72089 D13 -3.07459 -0.00102 0.02855 -0.04539 -0.01685 -3.09144 D14 -0.95719 -0.00128 0.04043 -0.05452 -0.01411 -0.97130 D15 1.19551 -0.00061 0.02967 -0.05088 -0.02118 1.17433 D16 2.81274 0.00167 0.08870 -0.00497 0.08369 2.89643 D17 -0.28705 0.00151 0.07745 -0.00275 0.07469 -0.21237 D18 -0.16827 -0.00006 0.06700 -0.03775 0.02926 -0.13901 D19 3.01513 -0.00023 0.05575 -0.03554 0.02025 3.03538 D20 -3.10715 -0.00009 -0.00455 -0.00415 -0.00872 -3.11587 D21 0.03472 0.00002 -0.00892 0.00168 -0.00726 0.02745 D22 -0.00499 -0.00010 0.00611 -0.00639 -0.00027 -0.00526 D23 3.13688 0.00001 0.00174 -0.00057 0.00119 3.13807 D24 3.10695 0.00026 0.00354 0.00503 0.00856 3.11551 D25 -0.10789 0.00111 0.00702 0.02397 0.03099 -0.07690 D26 0.00847 0.00007 -0.00808 0.00738 -0.00071 0.00777 D27 3.07682 0.00093 -0.00461 0.02633 0.02172 3.09854 D28 0.01076 -0.00001 -0.00408 0.00183 -0.00225 0.00851 D29 -3.13773 -0.00008 -0.00243 0.00070 -0.00173 -3.13945 D30 -3.13111 -0.00013 0.00040 -0.00415 -0.00375 -3.13486 D31 0.00358 -0.00020 0.00205 -0.00528 -0.00322 0.00036 D32 -0.01992 0.00015 0.00400 0.00171 0.00570 -0.01421 D33 3.13332 0.00008 0.00343 -0.00058 0.00285 3.13616 D34 3.12859 0.00022 0.00234 0.00284 0.00518 3.13377 D35 -0.00136 0.00015 0.00177 0.00055 0.00232 0.00096 D36 0.02363 -0.00019 -0.00609 -0.00064 -0.00673 0.01690 D37 -3.13420 -0.00012 0.00350 -0.00600 -0.00251 -3.13671 D38 -3.12960 -0.00012 -0.00551 0.00165 -0.00387 -3.13347 D39 -0.00425 -0.00005 0.00408 -0.00372 0.00036 -0.00390 D40 -0.01793 0.00009 0.00816 -0.00391 0.00423 -0.01370 D41 -3.08610 -0.00074 0.00460 -0.02289 -0.01830 -3.10440 D42 3.13982 0.00002 -0.00139 0.00143 0.00003 3.13985 D43 0.07165 -0.00080 -0.00495 -0.01755 -0.02250 0.04915 D44 -3.09154 -0.00114 -0.01160 -0.02229 -0.03372 -3.12526 D45 0.04368 -0.00141 -0.01315 -0.02246 -0.03548 0.00820 D46 -0.02775 0.00008 0.01384 -0.00524 0.00857 -0.01918 D47 3.10747 -0.00019 0.01228 -0.00541 0.00681 3.11428 D48 3.08163 0.00108 0.01119 0.02589 0.03725 3.11888 D49 -0.06695 0.00085 0.02632 0.00733 0.03375 -0.03320 D50 0.01485 0.00017 -0.01300 0.01020 -0.00281 0.01204 D51 -3.13373 -0.00005 0.00213 -0.00837 -0.00630 -3.14003 D52 0.02007 -0.00010 -0.01038 0.00633 -0.00403 0.01603 D53 -3.10953 -0.00057 -0.01350 -0.00188 -0.01538 -3.12491 D54 -3.11514 0.00017 -0.00883 0.00649 -0.00229 -3.11742 D55 0.03845 -0.00030 -0.01194 -0.00172 -0.01364 0.02482 D56 0.00080 -0.00014 0.00590 -0.01221 -0.00632 -0.00552 D57 3.14110 -0.00017 -0.00230 0.00217 -0.00015 3.14095 D58 3.13035 0.00034 0.00903 -0.00397 0.00508 3.13542 D59 -0.01255 0.00030 0.00083 0.01041 0.01125 -0.00130 D60 -0.01381 0.00041 -0.00497 0.01715 0.01214 -0.00167 D61 3.12702 0.00019 0.00202 0.00915 0.01119 3.13821 D62 3.12908 0.00044 0.00322 0.00279 0.00597 3.13505 D63 -0.01328 0.00023 0.01021 -0.00521 0.00502 -0.00826 D64 0.00599 -0.00044 0.00857 -0.01621 -0.00762 -0.00163 D65 -3.12853 -0.00021 -0.00670 0.00257 -0.00411 -3.13265 D66 -3.13485 -0.00022 0.00164 -0.00834 -0.00668 -3.14153 D67 0.01381 0.00000 -0.01363 0.01043 -0.00317 0.01064 Item Value Threshold Converged? Maximum Force 0.006491 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 1.055038 0.001800 NO RMS Displacement 0.197809 0.001200 NO Predicted change in Energy=-8.579403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015464 -0.374848 -0.436878 2 6 0 -0.006152 -0.687403 1.064855 3 6 0 1.047769 -0.209700 2.012991 4 6 0 0.736795 -0.310377 3.380583 5 6 0 1.637434 0.135190 4.343583 6 6 0 2.857208 0.697055 3.955318 7 6 0 3.172928 0.792569 2.598625 8 6 0 2.275830 0.351728 1.624546 9 1 0 2.543502 0.398112 0.577126 10 1 0 4.122792 1.224860 2.292644 11 1 0 3.560118 1.050430 4.706390 12 1 0 1.387121 0.050494 5.398490 13 1 0 -0.217784 -0.743664 3.664178 14 8 0 -1.010665 -1.270599 1.481517 15 6 0 -0.515627 1.033553 -0.620041 16 6 0 0.337051 2.095719 -0.933852 17 6 0 -0.177352 3.387083 -1.077672 18 6 0 -1.538545 3.628915 -0.890957 19 6 0 -2.390976 2.570396 -0.564767 20 6 0 -1.883854 1.278810 -0.428606 21 1 0 -2.546499 0.451448 -0.182906 22 1 0 -3.453643 2.745526 -0.413375 23 1 0 -1.935086 4.634990 -1.003091 24 1 0 0.490079 4.205809 -1.337307 25 1 0 1.402402 1.918003 -1.058618 26 8 0 1.315346 -0.561694 -0.987977 27 1 0 1.262145 -0.301747 -1.926301 28 1 0 -0.689653 -1.093688 -0.880375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534067 0.000000 3 C 2.663604 1.495965 0.000000 4 C 3.885548 2.461039 1.406111 0.000000 5 C 5.073828 3.758735 2.428643 1.391779 0.000000 6 C 5.340026 4.297712 2.805157 2.416897 1.397959 7 C 4.532849 3.827443 2.421531 2.786161 2.415526 8 C 3.144302 2.569141 1.405071 2.427072 2.801357 9 H 2.831369 2.813710 2.160640 3.409621 3.882819 10 H 5.184544 4.713003 3.404693 3.873698 3.401578 11 H 6.406965 5.385083 3.892842 3.403044 2.160094 12 H 6.009482 4.611517 3.412398 2.150604 1.087502 13 H 4.124208 2.608530 2.147827 1.085996 2.162363 14 O 2.352775 1.234006 2.375947 2.753561 4.144888 15 C 1.516311 2.461733 3.304957 4.402238 5.484549 16 C 2.540493 3.443601 3.808407 4.956152 5.778060 17 C 3.820984 4.606644 4.897955 5.863694 6.577100 18 C 4.318709 4.980365 5.464147 6.240292 7.049352 19 C 3.805492 4.353885 5.118471 5.800655 6.800751 20 C 2.518345 3.101965 4.095299 4.889094 6.039960 21 H 2.703872 3.050779 4.263549 4.904983 6.172067 22 H 4.666046 5.084817 5.906211 6.425919 7.440535 23 H 5.405896 6.027027 6.439348 7.128267 7.848440 24 H 4.692383 5.473588 5.570659 6.535694 7.082293 25 H 2.750877 3.644353 3.753354 5.011508 5.693630 26 O 1.424190 2.444644 3.033366 4.413865 5.386550 27 H 1.943692 3.271747 3.946195 5.332831 6.296284 28 H 1.100277 2.101466 3.488787 4.561150 5.849376 6 7 8 9 10 6 C 0.000000 7 C 1.396216 0.000000 8 C 2.426881 1.395692 0.000000 9 H 3.405872 2.153655 1.082076 0.000000 10 H 2.155172 1.087539 2.149415 2.473999 0.000000 11 H 1.087688 2.158491 3.411063 4.302308 2.484592 12 H 2.159153 3.402797 3.888856 4.970272 4.302245 13 H 3.408227 3.871995 3.402660 4.296306 4.959515 14 O 4.995178 4.796566 3.667895 4.029222 5.765208 15 C 5.694133 4.901359 3.646269 3.345932 5.480443 16 C 5.675512 4.713681 3.653186 3.167547 5.049802 17 C 6.463419 5.609905 4.746941 4.367533 5.875838 18 C 7.169716 6.513066 5.622914 5.408925 6.925715 19 C 7.175236 6.642646 5.612010 5.511063 7.239091 20 C 6.483433 5.913679 4.730526 4.624782 6.594536 21 H 6.810673 6.369076 5.150891 5.146709 7.155834 22 H 7.944089 7.536420 6.535308 6.515919 8.187633 23 H 7.940984 7.336781 6.556113 6.364430 7.693422 24 H 6.776912 5.859987 5.178361 4.730767 5.937946 25 H 5.361597 4.216253 3.227299 2.507556 4.371718 26 O 5.328974 4.260089 2.929530 2.208879 4.672901 27 H 6.175377 5.032253 3.750080 2.898073 5.321027 28 H 6.258667 5.530003 4.142214 3.847476 6.213159 11 12 13 14 15 11 H 0.000000 12 H 2.490138 0.000000 13 H 4.310165 2.492839 0.000000 14 O 6.056322 4.778843 2.381245 0.000000 15 C 6.706925 6.388236 4.647767 3.157645 0.000000 16 C 6.579751 6.736776 5.432478 4.356885 1.397761 17 C 7.272138 7.451246 6.288866 5.379392 2.421355 18 C 7.998453 7.805239 6.450823 5.469235 2.802796 19 C 8.093882 7.495623 5.795665 4.565718 2.425258 20 C 7.487134 6.794342 4.859740 3.303107 1.403155 21 H 7.845685 6.840037 4.653091 2.845090 2.157400 22 H 8.847496 8.029568 6.266711 5.068335 3.406685 23 H 8.697385 8.546046 7.325465 6.473315 3.889980 24 H 7.477154 7.965067 7.072002 6.339484 3.404281 25 H 6.216409 6.721760 5.658116 4.737337 2.157183 26 O 6.329595 6.416143 4.901648 3.465729 2.456146 27 H 7.148542 7.334321 5.799908 4.209224 2.578724 28 H 7.339601 6.711653 4.582372 2.390163 2.150165 16 17 18 19 20 16 C 0.000000 17 C 1.397467 0.000000 18 C 2.422889 1.395060 0.000000 19 C 2.793506 2.414577 1.397677 0.000000 20 C 2.419717 2.788951 2.419918 1.394241 0.000000 21 H 3.403294 3.877037 3.407874 2.158691 1.088115 22 H 3.881045 3.403964 2.162420 1.087590 2.148424 23 H 3.408122 2.156957 1.087200 2.159284 3.405378 24 H 2.153758 1.087745 2.155772 3.401746 3.876677 25 H 1.087255 2.157355 3.406538 3.880622 3.406605 26 O 2.832285 4.222444 5.071027 4.870926 3.732992 27 H 2.754741 4.049665 4.936184 4.842342 3.826037 28 H 3.351015 4.514275 4.798303 4.052113 2.694245 21 22 23 24 25 21 H 0.000000 22 H 2.477663 0.000000 23 H 4.306802 2.494766 0.000000 24 H 4.964744 4.305697 2.485422 0.000000 25 H 4.302496 4.968129 4.303943 2.478721 0.000000 26 O 4.072892 5.831906 6.129524 4.850999 2.482230 27 H 4.255879 5.814936 5.953652 4.610972 2.387433 28 H 2.514316 4.753660 5.863779 5.448415 3.671342 26 27 28 26 O 0.000000 27 H 0.975118 0.000000 28 H 2.077166 2.351734 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.718376 -1.253284 -1.034918 2 6 0 0.485783 -1.434200 -0.101843 3 6 0 1.589180 -0.430291 0.010385 4 6 0 2.450406 -0.582704 1.111387 5 6 0 3.490438 0.317508 1.323519 6 6 0 3.679755 1.388782 0.445555 7 6 0 2.831152 1.539848 -0.652839 8 6 0 1.783214 0.644755 -0.873272 9 1 0 1.152106 0.749811 -1.745944 10 1 0 2.977947 2.369309 -1.340725 11 1 0 4.488918 2.096178 0.612623 12 1 0 4.151567 0.188631 2.177310 13 1 0 2.284992 -1.416875 1.786801 14 8 0 0.447000 -2.413891 0.647473 15 6 0 -1.694328 -0.317730 -0.348292 16 6 0 -1.850665 1.005511 -0.770581 17 6 0 -2.743414 1.851135 -0.106629 18 6 0 -3.469161 1.388478 0.991293 19 6 0 -3.305054 0.069326 1.423043 20 6 0 -2.421922 -0.780655 0.758573 21 1 0 -2.298356 -1.810521 1.087361 22 1 0 -3.862268 -0.303277 2.279508 23 1 0 -4.162363 2.049400 1.505742 24 1 0 -2.871122 2.875037 -0.450873 25 1 0 -1.271507 1.378993 -1.611538 26 8 0 -0.314377 -0.798130 -2.322527 27 1 0 -1.129343 -0.662839 -2.840582 28 1 0 -1.163590 -2.256540 -1.111538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8768956 0.3562171 0.3354098 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.4618970875 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998698 0.048891 -0.009541 -0.011040 Ang= 5.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993760 -0.110364 0.014422 0.007305 Ang= -12.81 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) = -686.857988610 A.U. after 14 cycles NFock= 14 Conv=0.45D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154183784 words. Actual scratch disk usage= 1138284648 words. GetIJB would need an additional 55138386 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054851126D+00 E2= -0.2890318218D+00 alpha-beta T2 = 0.5399346545D+00 E2= -0.1550687005D+01 beta-beta T2 = 0.1054851126D+00 E2= -0.2890318218D+00 ANorm= 0.1323217624D+01 E2 = -0.2128750648D+01 EUMP2 = -0.68898673925825D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=7.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=7.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.92D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.56D-05 Max=1.17D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.44D-06 Max=6.33D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-06 Max=3.06D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.27D-07 Max=8.31D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-07 Max=3.67D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.34D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-08 Max=5.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.51D-09 Max=3.04D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.18D-09 Max=9.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=1.94D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=6.74D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.13D-10 Max=2.88D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.31D-11 Max=1.38D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.65D-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 0.000132824 0.000053409 -0.000502634 2 6 0.000880070 -0.000896640 -0.000508358 3 6 -0.001179727 0.000778719 -0.000000991 4 6 0.000294259 0.000019402 -0.000337857 5 6 0.000067898 -0.000210452 -0.000333921 6 6 -0.000088911 -0.000017279 -0.000239281 7 6 -0.000172704 0.000389805 0.000023301 8 6 -0.000693560 -0.000918381 -0.000130490 9 1 -0.000339315 0.000368074 -0.000444411 10 1 0.000112175 -0.000204145 0.000048662 11 1 0.000061928 -0.000137996 -0.000084039 12 1 -0.000081920 0.000215235 -0.000056164 13 1 -0.000047002 -0.000116638 -0.000025658 14 8 -0.000003806 0.000086959 0.000293972 15 6 -0.002224180 0.000613976 0.000892887 16 6 0.000833874 0.001034757 0.000453866 17 6 0.000616264 -0.000205849 -0.000624729 18 6 -0.000442111 0.000106130 -0.000079511 19 6 -0.000301074 -0.001096090 0.000345188 20 6 0.001475072 -0.000176318 -0.000874941 21 1 0.000042503 -0.000168950 0.000691441 22 1 0.000162392 0.000642685 -0.000322911 23 1 0.000009927 0.000041168 0.000059566 24 1 0.000010611 0.000031689 0.000499277 25 1 -0.000636101 -0.000095598 -0.000297971 26 8 0.002077912 -0.000426195 0.000605539 27 1 -0.000662406 -0.000543402 0.000272456 28 1 0.000095108 0.000831923 0.000677714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224180 RMS 0.000586636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003310054 RMS 0.000607995 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 DE= -6.62D-04 DEPred=-8.58D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 1.6386D+00 1.9121D+00 Trust test= 7.72D-01 RLast= 6.37D-01 DXMaxT set to 1.64D+00 ITU= 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00931 0.01311 0.01956 0.02223 Eigenvalues --- 0.02568 0.02655 0.02745 0.02811 0.02816 Eigenvalues --- 0.02835 0.02838 0.02851 0.02853 0.02854 Eigenvalues --- 0.02858 0.02862 0.02864 0.02871 0.02887 Eigenvalues --- 0.02940 0.03119 0.03804 0.06109 0.07206 Eigenvalues --- 0.07877 0.13705 0.15978 0.15997 0.15999 Eigenvalues --- 0.16000 0.16002 0.16014 0.16027 0.16056 Eigenvalues --- 0.16106 0.16947 0.18875 0.21446 0.21988 Eigenvalues --- 0.22016 0.22106 0.22159 0.23615 0.23739 Eigenvalues --- 0.25026 0.26523 0.29018 0.30419 0.31865 Eigenvalues --- 0.32389 0.33158 0.33224 0.33237 0.33249 Eigenvalues --- 0.33254 0.33285 0.33345 0.33524 0.33574 Eigenvalues --- 0.34111 0.43869 0.44037 0.49789 0.50151 Eigenvalues --- 0.50459 0.50628 0.51703 0.55495 0.56090 Eigenvalues --- 0.56266 0.56480 0.56609 0.56648 0.56912 Eigenvalues --- 0.61069 0.67681 0.98625 RFO step: Lambda=-2.65409129D-04 EMin= 1.53649915D-03 Quartic linear search produced a step of 0.11895. Iteration 1 RMS(Cart)= 0.07347574 RMS(Int)= 0.00092227 Iteration 2 RMS(Cart)= 0.00197006 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89897 -0.00161 0.00000 -0.00438 -0.00438 2.89459 R2 2.86541 0.00074 0.00077 0.00299 0.00376 2.86917 R3 2.69133 0.00108 -0.00031 0.00240 0.00209 2.69341 R4 2.07922 -0.00088 0.00011 -0.00257 -0.00246 2.07676 R5 2.82696 -0.00240 -0.00026 -0.00508 -0.00534 2.82162 R6 2.33193 0.00006 0.00013 0.00003 0.00016 2.33210 R7 2.65716 -0.00081 0.00004 -0.00183 -0.00179 2.65537 R8 2.65520 -0.00103 -0.00018 -0.00169 -0.00186 2.65334 R9 2.63008 -0.00024 -0.00005 -0.00033 -0.00038 2.62970 R10 2.05223 0.00008 0.00008 0.00036 0.00044 2.05268 R11 2.64176 0.00007 -0.00002 -0.00015 -0.00017 2.64160 R12 2.05508 -0.00005 0.00000 -0.00009 -0.00009 2.05499 R13 2.63847 -0.00026 0.00003 -0.00044 -0.00041 2.63805 R14 2.05543 -0.00006 0.00003 -0.00012 -0.00009 2.05534 R15 2.63748 -0.00026 -0.00013 -0.00051 -0.00064 2.63684 R16 2.05515 0.00000 0.00001 0.00004 0.00005 2.05520 R17 2.04483 0.00036 0.00016 0.00020 0.00036 2.04519 R18 2.64139 0.00073 -0.00071 0.00072 0.00000 2.64139 R19 2.65158 -0.00139 0.00039 -0.00178 -0.00139 2.65019 R20 2.64083 -0.00040 0.00022 -0.00040 -0.00018 2.64065 R21 2.05461 -0.00057 0.00021 -0.00179 -0.00158 2.05304 R22 2.63628 0.00033 -0.00030 0.00026 -0.00004 2.63624 R23 2.05554 -0.00009 0.00007 -0.00023 -0.00017 2.05537 R24 2.64123 0.00020 -0.00010 0.00069 0.00060 2.64182 R25 2.05451 0.00003 -0.00002 0.00008 0.00006 2.05457 R26 2.63473 -0.00005 -0.00024 -0.00093 -0.00116 2.63357 R27 2.05525 -0.00010 0.00015 -0.00020 -0.00006 2.05519 R28 2.05624 0.00026 -0.00003 0.00081 0.00078 2.05702 R29 1.84271 -0.00037 0.00005 -0.00022 -0.00017 1.84253 A1 1.87817 -0.00048 -0.00160 -0.00392 -0.00552 1.87265 A2 1.94436 -0.00104 0.00027 -0.00426 -0.00399 1.94037 A3 1.82600 0.00016 0.00086 -0.00189 -0.00103 1.82497 A4 1.97664 0.00135 -0.00037 0.00961 0.00922 1.98586 A5 1.91100 -0.00024 0.00174 -0.00332 -0.00160 1.90940 A6 1.92115 0.00014 -0.00077 0.00270 0.00191 1.92306 A7 2.14772 -0.00331 -0.00118 -0.01067 -0.01187 2.13586 A8 2.02449 0.00199 0.00110 0.00797 0.00905 2.03355 A9 2.10645 0.00129 0.00025 0.00176 0.00199 2.10844 A10 2.02390 0.00167 0.00001 0.00414 0.00414 2.02805 A11 2.17503 -0.00244 -0.00055 -0.00583 -0.00639 2.16864 A12 2.08380 0.00077 0.00052 0.00179 0.00231 2.08610 A13 2.10241 -0.00052 -0.00026 -0.00145 -0.00171 2.10070 A14 2.06797 0.00021 0.00018 0.00040 0.00058 2.06855 A15 2.11280 0.00031 0.00009 0.00104 0.00113 2.11392 A16 2.09570 0.00004 -0.00012 0.00024 0.00011 2.09582 A17 2.09128 -0.00001 0.00008 0.00008 0.00016 2.09144 A18 2.09618 -0.00002 0.00004 -0.00033 -0.00028 2.09590 A19 2.08825 0.00008 0.00017 0.00056 0.00073 2.08898 A20 2.09748 0.00002 -0.00006 0.00000 -0.00006 2.09741 A21 2.09742 -0.00010 -0.00011 -0.00057 -0.00067 2.09675 A22 2.10739 -0.00031 0.00008 -0.00110 -0.00103 2.10636 A23 2.09218 0.00011 -0.00007 0.00002 -0.00006 2.09212 A24 2.08356 0.00020 -0.00001 0.00112 0.00111 2.08467 A25 2.08869 -0.00005 -0.00039 -0.00001 -0.00040 2.08828 A26 2.09548 -0.00023 0.00013 -0.00058 -0.00046 2.09502 A27 2.09789 0.00029 0.00035 0.00068 0.00102 2.09892 A28 2.11681 0.00021 -0.00030 0.00459 0.00429 2.12110 A29 2.07991 -0.00049 0.00032 -0.00513 -0.00481 2.07510 A30 2.08593 0.00028 -0.00003 0.00046 0.00043 2.08636 A31 2.09528 0.00000 0.00019 0.00017 0.00036 2.09564 A32 2.09358 -0.00013 0.00002 0.00048 0.00051 2.09409 A33 2.09430 0.00013 -0.00022 -0.00064 -0.00085 2.09345 A34 2.10084 -0.00033 -0.00004 -0.00089 -0.00093 2.09991 A35 2.08776 0.00019 -0.00002 0.00019 0.00016 2.08792 A36 2.09459 0.00015 0.00007 0.00070 0.00076 2.09535 A37 2.08867 0.00005 -0.00020 0.00031 0.00010 2.08878 A38 2.09727 -0.00004 -0.00006 -0.00006 -0.00013 2.09714 A39 2.09723 -0.00002 0.00027 -0.00022 0.00004 2.09727 A40 2.09733 0.00000 0.00037 0.00001 0.00037 2.09770 A41 2.10186 -0.00073 0.00000 -0.00571 -0.00571 2.09615 A42 2.08399 0.00073 -0.00036 0.00570 0.00534 2.08934 A43 2.09817 0.00001 -0.00028 -0.00005 -0.00036 2.09782 A44 2.08487 -0.00013 0.00006 -0.00058 -0.00054 2.08433 A45 2.10009 0.00012 0.00023 0.00071 0.00092 2.10102 A46 1.86250 -0.00102 0.00082 -0.00486 -0.00404 1.85846 D1 -1.39678 -0.00009 0.01356 0.04574 0.05930 -1.33748 D2 1.64327 -0.00028 0.01533 0.03540 0.05072 1.69399 D3 0.77969 0.00059 0.01213 0.05230 0.06445 0.84414 D4 -2.46345 0.00040 0.01391 0.04197 0.05587 -2.40757 D5 2.85486 0.00032 0.01186 0.05221 0.06407 2.91893 D6 -0.38828 0.00013 0.01364 0.04187 0.05550 -0.33278 D7 1.85205 -0.00024 0.02482 0.03672 0.06153 1.91358 D8 -1.25415 -0.00021 0.02515 0.03945 0.06459 -1.18956 D9 -0.30486 0.00053 0.02591 0.03860 0.06452 -0.24034 D10 2.87213 0.00057 0.02624 0.04134 0.06758 2.93971 D11 -2.45610 -0.00042 0.02587 0.03081 0.05668 -2.39942 D12 0.72089 -0.00039 0.02621 0.03354 0.05975 0.78063 D13 -3.09144 -0.00032 -0.00802 -0.03319 -0.04121 -3.13265 D14 -0.97130 -0.00075 -0.01019 -0.03455 -0.04476 -1.01606 D15 1.17433 0.00001 -0.00877 -0.02999 -0.03875 1.13559 D16 2.89643 0.00019 -0.00873 -0.01053 -0.01925 2.87718 D17 -0.21237 0.00006 -0.00743 -0.01414 -0.02156 -0.23393 D18 -0.13901 0.00037 -0.01063 -0.00002 -0.01066 -0.14967 D19 3.03538 0.00024 -0.00933 -0.00363 -0.01297 3.02241 D20 -3.11587 -0.00008 -0.00008 -0.00290 -0.00298 -3.11886 D21 0.02745 -0.00004 0.00102 -0.00150 -0.00049 0.02696 D22 -0.00526 -0.00003 -0.00132 0.00036 -0.00096 -0.00622 D23 3.13807 0.00001 -0.00022 0.00175 0.00153 3.13960 D24 3.11551 0.00017 0.00027 0.00397 0.00424 3.11975 D25 -0.07690 0.00033 0.00221 0.00592 0.00812 -0.06878 D26 0.00777 0.00003 0.00162 0.00021 0.00183 0.00960 D27 3.09854 0.00019 0.00355 0.00216 0.00572 3.10425 D28 0.00851 -0.00003 0.00059 -0.00133 -0.00074 0.00777 D29 -3.13945 -0.00007 0.00031 -0.00287 -0.00256 3.14117 D30 -3.13486 -0.00007 -0.00053 -0.00277 -0.00330 -3.13816 D31 0.00036 -0.00011 -0.00082 -0.00430 -0.00512 -0.00476 D32 -0.01421 0.00007 -0.00016 0.00172 0.00156 -0.01266 D33 3.13616 0.00009 -0.00038 0.00311 0.00273 3.13889 D34 3.13377 0.00011 0.00012 0.00326 0.00338 3.13715 D35 0.00096 0.00012 -0.00010 0.00465 0.00455 0.00552 D36 0.01690 -0.00008 0.00048 -0.00118 -0.00070 0.01620 D37 -3.13671 0.00004 -0.00104 0.00241 0.00137 -3.13533 D38 -3.13347 -0.00009 0.00070 -0.00257 -0.00187 -3.13534 D39 -0.00390 0.00003 -0.00082 0.00102 0.00020 -0.00369 D40 -0.01370 0.00002 -0.00121 0.00022 -0.00099 -0.01469 D41 -3.10440 -0.00012 -0.00314 -0.00170 -0.00484 -3.10924 D42 3.13985 -0.00010 0.00030 -0.00335 -0.00305 3.13680 D43 0.04915 -0.00024 -0.00163 -0.00526 -0.00690 0.04225 D44 -3.12526 0.00000 -0.00157 0.00229 0.00073 -3.12453 D45 0.00820 0.00013 -0.00145 0.00406 0.00261 0.01082 D46 -0.01918 -0.00004 -0.00190 -0.00056 -0.00246 -0.02164 D47 3.11428 0.00008 -0.00178 0.00121 -0.00057 3.11371 D48 3.11888 0.00007 0.00207 -0.00016 0.00192 3.12080 D49 -0.03320 0.00029 -0.00153 0.00773 0.00620 -0.02700 D50 0.01204 0.00011 0.00241 0.00244 0.00484 0.01688 D51 -3.14003 0.00032 -0.00120 0.01032 0.00912 -3.13091 D52 0.01603 -0.00005 0.00171 -0.00230 -0.00059 0.01544 D53 -3.12491 -0.00021 0.00101 -0.00700 -0.00598 -3.13089 D54 -3.11742 -0.00017 0.00159 -0.00408 -0.00249 -3.11991 D55 0.02482 -0.00033 0.00089 -0.00877 -0.00787 0.01694 D56 -0.00552 0.00006 -0.00200 0.00326 0.00127 -0.00425 D57 3.14095 -0.00005 0.00047 -0.00252 -0.00205 3.13889 D58 3.13542 0.00022 -0.00130 0.00797 0.00668 -3.14109 D59 -0.00130 0.00011 0.00116 0.00219 0.00336 0.00206 D60 -0.00167 0.00000 0.00249 -0.00137 0.00112 -0.00055 D61 3.13821 -0.00004 0.00091 0.00082 0.00173 3.13994 D62 3.13505 0.00011 0.00003 0.00441 0.00445 3.13949 D63 -0.00826 0.00007 -0.00155 0.00660 0.00505 -0.00321 D64 -0.00163 -0.00009 -0.00271 -0.00148 -0.00419 -0.00582 D65 -3.13265 -0.00030 0.00092 -0.00942 -0.00850 -3.14115 D66 -3.14153 -0.00004 -0.00114 -0.00364 -0.00478 3.13688 D67 0.01064 -0.00026 0.00249 -0.01158 -0.00909 0.00155 Item Value Threshold Converged? Maximum Force 0.003310 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.322780 0.001800 NO RMS Displacement 0.074095 0.001200 NO Predicted change in Energy=-1.524967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029862 -0.400899 -0.463235 2 6 0 -0.000138 -0.737136 1.030855 3 6 0 1.022448 -0.219121 1.987640 4 6 0 0.703742 -0.322378 3.352282 5 6 0 1.582731 0.158139 4.318186 6 6 0 2.786592 0.756150 3.934589 7 6 0 3.108763 0.854865 2.579867 8 6 0 2.232667 0.380030 1.603137 9 1 0 2.502449 0.432844 0.556367 10 1 0 4.047283 1.314312 2.278402 11 1 0 3.473542 1.134488 4.688197 12 1 0 1.327205 0.074124 5.371848 13 1 0 -0.237562 -0.787121 3.631304 14 8 0 -0.983456 -1.363912 1.434860 15 6 0 -0.485360 1.019033 -0.616785 16 6 0 0.363099 2.069409 -0.978123 17 6 0 -0.139526 3.368370 -1.090909 18 6 0 -1.484333 3.628492 -0.826392 19 6 0 -2.331278 2.581208 -0.451880 20 6 0 -1.835323 1.283313 -0.343766 21 1 0 -2.492113 0.465479 -0.052797 22 1 0 -3.380488 2.776482 -0.242568 23 1 0 -1.872111 4.640560 -0.912509 24 1 0 0.524965 4.178646 -1.382288 25 1 0 1.415731 1.877012 -1.165893 26 8 0 1.330391 -0.602738 -1.010358 27 1 0 1.273980 -0.362630 -1.953671 28 1 0 -0.685614 -1.100051 -0.918238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531750 0.000000 3 C 2.650483 1.493137 0.000000 4 C 3.875364 2.460994 1.405163 0.000000 5 C 5.058252 3.756799 2.426456 1.391578 0.000000 6 C 5.317818 4.292719 2.802494 2.416727 1.397872 7 C 4.507443 3.820886 2.420101 2.786871 2.415772 8 C 3.119631 2.561442 1.404085 2.427034 2.800561 9 H 2.801501 2.803022 2.159631 3.409229 3.882348 10 H 5.157345 4.705999 3.403761 3.874434 3.401687 11 H 6.383854 5.380109 3.890132 3.402781 2.159937 12 H 5.996410 4.611312 3.410532 2.150481 1.087453 13 H 4.121399 2.611744 2.147529 1.086229 2.163052 14 O 2.357323 1.234092 2.374818 2.758248 4.149159 15 C 1.518301 2.456478 3.254157 4.355093 5.419601 16 C 2.545306 3.470537 3.803664 4.958739 5.761193 17 C 3.824926 4.623471 4.868032 5.837351 6.521508 18 C 4.319799 4.971007 5.385801 6.152915 6.922205 19 C 3.803692 4.317884 5.004056 5.666904 6.629047 20 C 2.515901 3.056092 3.982413 4.762968 5.889220 21 H 2.698041 2.971619 4.121188 4.735902 5.983669 22 H 4.666361 5.039234 5.773500 6.261534 7.231164 23 H 5.407001 6.016690 6.356558 7.032369 7.706375 24 H 4.697022 5.501263 5.562756 6.535084 7.055406 25 H 2.757398 3.696505 3.806995 5.075248 5.749569 26 O 1.425293 2.440270 3.038088 4.416323 5.388505 27 H 1.941828 3.266654 3.951936 5.336659 6.301010 28 H 1.098975 2.097749 3.483912 4.557678 5.843678 6 7 8 9 10 6 C 0.000000 7 C 1.395998 0.000000 8 C 2.425689 1.395354 0.000000 9 H 3.405532 2.154129 1.082266 0.000000 10 H 2.154958 1.087563 2.149814 2.475662 0.000000 11 H 1.087641 2.157848 3.409776 4.302016 2.483672 12 H 2.158861 3.402743 3.888010 4.969782 4.301895 13 H 3.408692 3.872923 3.402608 4.295488 4.960471 14 O 4.995655 4.793773 3.662389 4.018907 5.761318 15 C 5.611576 4.812821 3.567078 3.262960 5.386478 16 C 5.633179 4.655435 3.607241 3.099972 4.974770 17 C 6.375068 5.508510 4.670691 4.279119 5.753328 18 C 7.011284 6.355480 5.501927 5.293262 6.752329 19 C 6.983161 6.462646 5.467895 5.384881 7.053050 20 C 6.320152 5.759790 4.599445 4.511076 6.440635 21 H 6.621817 6.200995 5.007291 5.031679 6.994191 22 H 7.717724 7.332743 6.376293 6.382780 7.979036 23 H 7.764440 7.165004 6.428825 6.244938 7.502338 24 H 6.715476 5.781193 5.124304 4.658310 5.831962 25 H 5.399121 4.235783 3.252055 2.496549 4.370911 26 O 5.331003 4.263440 2.934329 2.213770 4.676807 27 H 6.181527 5.040009 3.757860 2.905548 5.330459 28 H 6.249131 5.518671 4.130900 3.832489 6.200643 11 12 13 14 15 11 H 0.000000 12 H 2.489681 0.000000 13 H 4.310672 2.493939 0.000000 14 O 6.057312 4.786122 2.390274 0.000000 15 C 6.620352 6.327872 4.622754 3.183673 0.000000 16 C 6.531165 6.725533 5.455949 4.407198 1.397762 17 C 7.172346 7.400715 6.291026 5.430121 2.421524 18 C 7.823763 7.678311 6.397120 5.503475 2.801992 19 C 7.887288 7.320230 5.692247 4.576066 2.423839 20 C 7.316204 6.643189 4.758226 3.301058 1.402421 21 H 7.649420 6.645834 4.497177 2.799257 2.156748 22 H 8.601529 7.809403 6.130590 5.069752 3.407408 23 H 8.499203 8.401256 7.264827 6.507959 3.889214 24 H 7.403498 7.944120 7.097633 6.397781 3.404395 25 H 6.249504 6.782352 5.730976 4.798291 2.156802 26 O 6.331238 6.417998 4.902805 3.451429 2.466170 27 H 7.154987 7.338720 5.801457 4.192938 2.606058 28 H 7.329656 6.707854 4.582250 2.386505 2.149766 16 17 18 19 20 16 C 0.000000 17 C 1.397373 0.000000 18 C 2.422141 1.395040 0.000000 19 C 2.792586 2.414904 1.397992 0.000000 20 C 2.419384 2.789518 2.419915 1.393625 0.000000 21 H 3.403095 3.878030 3.408625 2.159038 1.088526 22 H 3.880133 3.402036 2.159207 1.087559 2.151123 23 H 3.407534 2.156883 1.087230 2.159617 3.405280 24 H 2.153701 1.087657 2.156146 3.402293 3.877169 25 H 1.086420 2.156060 3.404896 3.878890 3.405543 26 O 2.842018 4.235191 5.085256 4.884387 3.744767 27 H 2.774205 4.081999 4.980774 4.890751 3.868939 28 H 3.338991 4.504976 4.796406 4.059232 2.707817 21 22 23 24 25 21 H 0.000000 22 H 2.483135 0.000000 23 H 4.307529 2.489740 0.000000 24 H 4.965674 4.303207 2.485967 0.000000 25 H 4.301471 4.966416 4.302477 2.477460 0.000000 26 O 4.082836 5.848163 6.144735 4.862990 2.486088 27 H 4.299133 5.869069 6.001151 4.637961 2.378378 28 H 2.542304 4.769317 5.861947 5.435575 3.652381 26 27 28 26 O 0.000000 27 H 0.975025 0.000000 28 H 2.078481 2.335791 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.718454 -1.359787 -0.941852 2 6 0 0.496801 -1.472739 -0.016296 3 6 0 1.563827 -0.429444 0.033192 4 6 0 2.433313 -0.483168 1.135730 5 6 0 3.442412 0.463755 1.282512 6 6 0 3.591022 1.481755 0.336130 7 6 0 2.732529 1.534331 -0.763432 8 6 0 1.714835 0.592296 -0.917965 9 1 0 1.072169 0.621540 -1.788266 10 1 0 2.849244 2.321664 -1.504566 11 1 0 4.377626 2.224106 0.450724 12 1 0 4.110214 0.414244 2.139334 13 1 0 2.300599 -1.279399 1.862570 14 8 0 0.496239 -2.414495 0.781250 15 6 0 -1.670704 -0.356349 -0.316096 16 6 0 -1.878649 0.904917 -0.881518 17 6 0 -2.746665 1.812485 -0.268719 18 6 0 -3.396017 1.473912 0.918651 19 6 0 -3.178739 0.217799 1.492545 20 6 0 -2.318265 -0.692437 0.881608 21 1 0 -2.147151 -1.671481 1.325547 22 1 0 -3.680199 -0.052745 2.418897 23 1 0 -4.068906 2.182984 1.394578 24 1 0 -2.910876 2.788250 -0.720287 25 1 0 -1.360557 1.182390 -1.795245 26 8 0 -0.324473 -1.026962 -2.270561 27 1 0 -1.144216 -0.964873 -2.794814 28 1 0 -1.175555 -2.358971 -0.920933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8510090 0.3671209 0.3436612 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.1912110268 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999136 0.040997 -0.005038 -0.004656 Ang= 4.76 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) = -686.857819411 A.U. after 14 cycles NFock= 14 Conv=0.50D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1159185584 words. Actual scratch disk usage= 1143318192 words. GetIJB would need an additional 55142334 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055055971D+00 E2= -0.2891208488D+00 alpha-beta T2 = 0.5399138290D+00 E2= -0.1550867883D+01 beta-beta T2 = 0.1055055971D+00 E2= -0.2891208488D+00 ANorm= 0.1323225235D+01 E2 = -0.2129109581D+01 EUMP2 = -0.68898692899132D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=7.54D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=7.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=3.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-06 Max=6.37D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=3.13D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.34D-07 Max=7.79D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-07 Max=3.72D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.60D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-08 Max=5.92D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.07D-09 Max=3.12D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-09 Max=9.36D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.08D-09 Max=1.91D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.16D-10 Max=7.65D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.17D-10 Max=2.97D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.49D-11 Max=1.55D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.72D-11 Max=4.66D-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 -0.000444115 0.000541522 -0.000040087 2 6 0.000795682 -0.000888264 -0.000048174 3 6 -0.000812532 0.000498214 0.000204837 4 6 0.000244265 -0.000267043 0.000022488 5 6 -0.000014092 -0.000049259 0.000002387 6 6 0.000050009 -0.000038518 0.000000730 7 6 0.000046564 0.000359553 -0.000089205 8 6 -0.000174244 -0.000472251 -0.000236090 9 1 -0.000186347 0.000196843 -0.000259506 10 1 0.000046453 -0.000122874 0.000022044 11 1 0.000018763 -0.000064881 -0.000016509 12 1 -0.000037651 0.000117289 -0.000007863 13 1 0.000050879 -0.000005224 -0.000034989 14 8 -0.000135940 0.000038413 -0.000006316 15 6 -0.000530198 0.000212090 0.000669821 16 6 0.000276204 0.000624192 0.000311719 17 6 0.000412634 -0.000235680 -0.000371162 18 6 -0.000225270 -0.000011354 0.000031449 19 6 -0.000370161 0.000183218 0.000004558 20 6 0.000644884 -0.000489782 -0.000771170 21 1 0.000001970 -0.000013133 0.000260404 22 1 0.000078283 0.000049190 0.000003306 23 1 -0.000035856 -0.000019074 -0.000019848 24 1 0.000008867 0.000047134 0.000261742 25 1 -0.000040662 -0.000265227 -0.000325885 26 8 0.000632553 0.000506317 0.000429117 27 1 -0.000216746 -0.000585907 0.000051317 28 1 -0.000084198 0.000154497 -0.000049118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888264 RMS 0.000316695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679290 RMS 0.000308864 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.90D-04 DEPred=-1.52D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.7557D+00 6.8323D-01 Trust test= 1.24D+00 RLast= 2.28D-01 DXMaxT set to 1.64D+00 ITU= 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00199 0.00907 0.01176 0.01946 0.02057 Eigenvalues --- 0.02546 0.02595 0.02739 0.02799 0.02814 Eigenvalues --- 0.02817 0.02837 0.02841 0.02852 0.02854 Eigenvalues --- 0.02858 0.02859 0.02862 0.02868 0.02906 Eigenvalues --- 0.02934 0.03030 0.03549 0.06082 0.07225 Eigenvalues --- 0.07848 0.13750 0.15973 0.15989 0.15998 Eigenvalues --- 0.15999 0.16004 0.16009 0.16017 0.16045 Eigenvalues --- 0.16090 0.16871 0.18947 0.21954 0.21981 Eigenvalues --- 0.22004 0.22146 0.22879 0.23611 0.23646 Eigenvalues --- 0.24993 0.25826 0.29273 0.30299 0.31767 Eigenvalues --- 0.32602 0.33152 0.33224 0.33237 0.33248 Eigenvalues --- 0.33254 0.33282 0.33321 0.33490 0.33519 Eigenvalues --- 0.34697 0.43881 0.44298 0.49246 0.50043 Eigenvalues --- 0.50392 0.50557 0.52253 0.55287 0.55734 Eigenvalues --- 0.56206 0.56487 0.56609 0.56675 0.56922 Eigenvalues --- 0.60215 0.62219 0.98576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.98400139D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44920 -0.44920 Iteration 1 RMS(Cart)= 0.03737474 RMS(Int)= 0.00028886 Iteration 2 RMS(Cart)= 0.00055652 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89459 -0.00028 -0.00197 0.00080 -0.00116 2.89343 R2 2.86917 0.00000 0.00169 -0.00052 0.00117 2.87035 R3 2.69341 0.00021 0.00094 0.00056 0.00150 2.69491 R4 2.07676 -0.00002 -0.00111 0.00031 -0.00080 2.07597 R5 2.82162 -0.00072 -0.00240 -0.00131 -0.00371 2.81791 R6 2.33210 0.00009 0.00007 0.00021 0.00028 2.33238 R7 2.65537 -0.00015 -0.00080 -0.00014 -0.00095 2.65443 R8 2.65334 -0.00023 -0.00084 -0.00013 -0.00096 2.65237 R9 2.62970 0.00006 -0.00017 0.00015 -0.00002 2.62968 R10 2.05268 -0.00005 0.00020 -0.00015 0.00005 2.05273 R11 2.64160 0.00016 -0.00007 0.00028 0.00020 2.64180 R12 2.05499 -0.00001 -0.00004 -0.00001 -0.00005 2.05494 R13 2.63805 0.00007 -0.00018 0.00017 -0.00001 2.63804 R14 2.05534 -0.00002 -0.00004 -0.00003 -0.00007 2.05527 R15 2.63684 0.00002 -0.00029 0.00017 -0.00012 2.63672 R16 2.05520 -0.00002 0.00002 -0.00007 -0.00005 2.05514 R17 2.04519 0.00021 0.00016 0.00012 0.00028 2.04547 R18 2.64139 0.00030 0.00000 0.00040 0.00041 2.64180 R19 2.65019 -0.00061 -0.00062 -0.00136 -0.00198 2.64821 R20 2.64065 -0.00021 -0.00008 -0.00049 -0.00057 2.64009 R21 2.05304 0.00006 -0.00071 0.00062 -0.00009 2.05295 R22 2.63624 0.00037 -0.00002 0.00103 0.00101 2.63726 R23 2.05537 -0.00003 -0.00007 -0.00006 -0.00013 2.05524 R24 2.64182 0.00007 0.00027 0.00016 0.00042 2.64224 R25 2.05457 0.00000 0.00003 -0.00004 -0.00001 2.05455 R26 2.63357 0.00028 -0.00052 0.00065 0.00012 2.63369 R27 2.05519 -0.00007 -0.00003 -0.00013 -0.00016 2.05503 R28 2.05702 0.00008 0.00035 0.00030 0.00065 2.05766 R29 1.84253 -0.00018 -0.00008 -0.00012 -0.00020 1.84233 A1 1.87265 0.00085 -0.00248 0.00521 0.00273 1.87538 A2 1.94037 -0.00097 -0.00179 -0.00321 -0.00499 1.93537 A3 1.82497 0.00004 -0.00046 0.00147 0.00100 1.82597 A4 1.98586 -0.00001 0.00414 -0.00353 0.00061 1.98648 A5 1.90940 -0.00014 -0.00072 0.00072 -0.00001 1.90939 A6 1.92306 0.00024 0.00086 -0.00011 0.00075 1.92381 A7 2.13586 -0.00168 -0.00533 -0.00282 -0.00815 2.12770 A8 2.03355 0.00080 0.00407 0.00165 0.00572 2.03926 A9 2.10844 0.00087 0.00089 0.00146 0.00235 2.11079 A10 2.02805 0.00125 0.00186 0.00363 0.00548 2.03353 A11 2.16864 -0.00152 -0.00287 -0.00395 -0.00683 2.16181 A12 2.08610 0.00028 0.00104 0.00049 0.00152 2.08763 A13 2.10070 -0.00021 -0.00077 -0.00047 -0.00124 2.09946 A14 2.06855 0.00008 0.00026 0.00000 0.00026 2.06881 A15 2.11392 0.00013 0.00051 0.00048 0.00098 2.11491 A16 2.09582 0.00002 0.00005 0.00008 0.00013 2.09594 A17 2.09144 0.00001 0.00007 0.00021 0.00028 2.09172 A18 2.09590 -0.00003 -0.00013 -0.00029 -0.00042 2.09548 A19 2.08898 0.00006 0.00033 0.00033 0.00066 2.08964 A20 2.09741 -0.00002 -0.00003 -0.00023 -0.00026 2.09715 A21 2.09675 -0.00003 -0.00030 -0.00010 -0.00040 2.09635 A22 2.10636 -0.00016 -0.00046 -0.00054 -0.00100 2.10536 A23 2.09212 0.00007 -0.00003 0.00009 0.00005 2.09217 A24 2.08467 0.00009 0.00050 0.00048 0.00097 2.08564 A25 2.08828 0.00002 -0.00018 0.00015 -0.00003 2.08825 A26 2.09502 -0.00015 -0.00020 -0.00014 -0.00036 2.09466 A27 2.09892 0.00013 0.00046 0.00022 0.00067 2.09959 A28 2.12110 -0.00025 0.00193 -0.00167 0.00024 2.12133 A29 2.07510 0.00003 -0.00216 0.00077 -0.00141 2.07368 A30 2.08636 0.00023 0.00019 0.00126 0.00145 2.08780 A31 2.09564 -0.00004 0.00016 -0.00037 -0.00021 2.09542 A32 2.09409 -0.00018 0.00023 -0.00169 -0.00148 2.09261 A33 2.09345 0.00023 -0.00038 0.00211 0.00171 2.09515 A34 2.09991 -0.00013 -0.00042 -0.00063 -0.00105 2.09886 A35 2.08792 0.00011 0.00007 0.00062 0.00069 2.08861 A36 2.09535 0.00002 0.00034 -0.00001 0.00033 2.09568 A37 2.08878 0.00007 0.00005 0.00072 0.00076 2.08954 A38 2.09714 0.00000 -0.00006 -0.00011 -0.00017 2.09697 A39 2.09727 -0.00007 0.00002 -0.00061 -0.00060 2.09667 A40 2.09770 -0.00011 0.00017 -0.00052 -0.00035 2.09735 A41 2.09615 -0.00001 -0.00257 -0.00028 -0.00285 2.09330 A42 2.08934 0.00011 0.00240 0.00080 0.00320 2.09253 A43 2.09782 -0.00001 -0.00016 -0.00040 -0.00056 2.09726 A44 2.08433 0.00002 -0.00024 0.00043 0.00018 2.08451 A45 2.10102 0.00000 0.00042 -0.00001 0.00040 2.10142 A46 1.85846 -0.00016 -0.00181 -0.00012 -0.00193 1.85653 D1 -1.33748 0.00017 0.02664 0.01039 0.03703 -1.30045 D2 1.69399 0.00017 0.02278 0.01356 0.03634 1.73033 D3 0.84414 0.00012 0.02895 0.00747 0.03643 0.88056 D4 -2.40757 0.00012 0.02510 0.01065 0.03574 -2.37183 D5 2.91893 -0.00006 0.02878 0.00657 0.03535 2.95428 D6 -0.33278 -0.00006 0.02493 0.00974 0.03467 -0.29812 D7 1.91358 -0.00035 0.02764 -0.00185 0.02578 1.93936 D8 -1.18956 -0.00049 0.02901 -0.01249 0.01652 -1.17303 D9 -0.24034 0.00026 0.02898 0.00077 0.02976 -0.21058 D10 2.93971 0.00012 0.03036 -0.00987 0.02050 2.96021 D11 -2.39942 0.00006 0.02546 0.00289 0.02835 -2.37107 D12 0.78063 -0.00007 0.02684 -0.00775 0.01909 0.79973 D13 -3.13265 -0.00060 -0.01851 -0.03652 -0.05504 3.09550 D14 -1.01606 -0.00022 -0.02011 -0.03466 -0.05477 -1.07083 D15 1.13559 -0.00023 -0.01741 -0.03636 -0.05376 1.08182 D16 2.87718 0.00030 -0.00865 0.01389 0.00524 2.88242 D17 -0.23393 0.00017 -0.00968 0.00721 -0.00246 -0.23639 D18 -0.14967 0.00031 -0.00479 0.01058 0.00579 -0.14388 D19 3.02241 0.00019 -0.00583 0.00391 -0.00192 3.02050 D20 -3.11886 -0.00005 -0.00134 -0.00375 -0.00512 -3.12398 D21 0.02696 -0.00006 -0.00022 -0.00423 -0.00447 0.02249 D22 -0.00622 0.00004 -0.00043 0.00251 0.00208 -0.00415 D23 3.13960 0.00003 0.00069 0.00203 0.00272 -3.14087 D24 3.11975 0.00011 0.00190 0.00487 0.00674 3.12649 D25 -0.06878 0.00022 0.00365 0.01045 0.01407 -0.05470 D26 0.00960 -0.00004 0.00082 -0.00206 -0.00124 0.00835 D27 3.10425 0.00007 0.00257 0.00352 0.00609 3.11034 D28 0.00777 -0.00005 -0.00033 -0.00271 -0.00305 0.00472 D29 3.14117 -0.00006 -0.00115 -0.00283 -0.00398 3.13718 D30 -3.13816 -0.00003 -0.00148 -0.00222 -0.00372 3.14131 D31 -0.00476 -0.00004 -0.00230 -0.00235 -0.00465 -0.00941 D32 -0.01266 0.00005 0.00070 0.00246 0.00317 -0.00949 D33 3.13889 0.00005 0.00123 0.00224 0.00347 -3.14082 D34 3.13715 0.00006 0.00152 0.00258 0.00410 3.14125 D35 0.00552 0.00006 0.00205 0.00236 0.00440 0.00992 D36 0.01620 -0.00005 -0.00031 -0.00206 -0.00237 0.01384 D37 -3.13533 0.00003 0.00062 0.00120 0.00181 -3.13352 D38 -3.13534 -0.00005 -0.00084 -0.00183 -0.00267 -3.13801 D39 -0.00369 0.00003 0.00009 0.00142 0.00151 -0.00218 D40 -0.01469 0.00004 -0.00045 0.00187 0.00142 -0.01328 D41 -3.10924 -0.00006 -0.00218 -0.00372 -0.00591 -3.11515 D42 3.13680 -0.00004 -0.00137 -0.00137 -0.00274 3.13406 D43 0.04225 -0.00014 -0.00310 -0.00696 -0.01006 0.03219 D44 -3.12453 -0.00009 0.00033 -0.00711 -0.00679 -3.13132 D45 0.01082 0.00005 0.00117 0.00062 0.00179 0.01261 D46 -0.02164 0.00004 -0.00110 0.00358 0.00248 -0.01916 D47 3.11371 0.00019 -0.00026 0.01132 0.01106 3.12476 D48 3.12080 0.00009 0.00086 0.00686 0.00772 3.12852 D49 -0.02700 0.00020 0.00279 0.01106 0.01384 -0.01315 D50 0.01688 -0.00004 0.00217 -0.00350 -0.00133 0.01556 D51 -3.13091 0.00008 0.00410 0.00070 0.00480 -3.12611 D52 0.01544 -0.00003 -0.00027 -0.00106 -0.00133 0.01411 D53 -3.13089 -0.00010 -0.00269 -0.00416 -0.00684 -3.13773 D54 -3.11991 -0.00017 -0.00112 -0.00878 -0.00990 -3.12982 D55 0.01694 -0.00024 -0.00354 -0.01188 -0.01542 0.00152 D56 -0.00425 0.00000 0.00057 -0.00161 -0.00104 -0.00529 D57 3.13889 -0.00001 -0.00092 0.00030 -0.00062 3.13827 D58 -3.14109 0.00007 0.00300 0.00150 0.00450 -3.13659 D59 0.00206 0.00006 0.00151 0.00341 0.00492 0.00697 D60 -0.00055 0.00001 0.00050 0.00170 0.00220 0.00165 D61 3.13994 -0.00003 0.00078 0.00031 0.00108 3.14102 D62 3.13949 0.00002 0.00200 -0.00021 0.00179 3.14128 D63 -0.00321 -0.00002 0.00227 -0.00160 0.00067 -0.00254 D64 -0.00582 0.00001 -0.00188 0.00087 -0.00101 -0.00683 D65 -3.14115 -0.00010 -0.00382 -0.00337 -0.00720 3.13484 D66 3.13688 0.00005 -0.00215 0.00225 0.00011 3.13699 D67 0.00155 -0.00006 -0.00408 -0.00199 -0.00607 -0.00453 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.132073 0.001800 NO RMS Displacement 0.037442 0.001200 NO Predicted change in Energy=-7.371948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031061 -0.410107 -0.466781 2 6 0 -0.000183 -0.763283 1.022737 3 6 0 1.004836 -0.222219 1.982309 4 6 0 0.698104 -0.345540 3.347514 5 6 0 1.570919 0.151431 4.310675 6 6 0 2.756867 0.782073 3.923173 7 6 0 3.066699 0.900742 2.567181 8 6 0 2.195902 0.410389 1.593472 9 1 0 2.452791 0.483313 0.544515 10 1 0 3.992265 1.384202 2.263324 11 1 0 3.440186 1.170266 4.675013 12 1 0 1.324324 0.055719 5.365440 13 1 0 -0.227917 -0.838824 3.628778 14 8 0 -0.966379 -1.420911 1.419396 15 6 0 -0.472285 1.016071 -0.607428 16 6 0 0.378541 2.057629 -0.988996 17 6 0 -0.114701 3.360278 -1.096855 18 6 0 -1.452952 3.631571 -0.808560 19 6 0 -2.302139 2.592201 -0.416647 20 6 0 -1.814373 1.290837 -0.312227 21 1 0 -2.470789 0.479617 -0.001300 22 1 0 -3.345432 2.799733 -0.190647 23 1 0 -1.834199 4.646488 -0.890094 24 1 0 0.552001 4.165165 -1.397704 25 1 0 1.423493 1.852195 -1.203657 26 8 0 1.332591 -0.617786 -1.011405 27 1 0 1.267742 -0.415781 -1.962960 28 1 0 -0.688824 -1.098498 -0.930144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531135 0.000000 3 C 2.642269 1.491172 0.000000 4 C 3.872721 2.463068 1.404663 0.000000 5 C 5.050800 3.757074 2.425150 1.391569 0.000000 6 C 5.303113 4.289753 2.800923 2.416899 1.397978 7 C 4.487577 3.815764 2.419586 2.787900 2.416320 8 C 3.099095 2.554610 1.403576 2.427240 2.800153 9 H 2.772308 2.792808 2.159074 3.409212 3.882242 10 H 5.134604 4.700041 3.403570 3.875432 3.402101 11 H 6.368498 5.377162 3.888522 3.402784 2.159844 12 H 5.992022 4.613476 3.409531 2.150625 1.087428 13 H 4.126073 2.617063 2.147264 1.086257 2.163654 14 O 2.360991 1.234240 2.374747 2.764881 4.155675 15 C 1.518922 2.458946 3.228310 4.343427 5.395370 16 C 2.546208 3.485404 3.797184 4.968165 5.756897 17 C 3.825447 4.637837 4.854781 5.843471 6.509946 18 C 4.319060 4.977844 5.355499 6.141450 6.889248 19 C 3.802656 4.316259 4.961052 5.639210 6.580692 20 C 2.514503 3.048412 3.937280 4.731170 5.842060 21 H 2.695837 2.949126 4.062911 4.683730 5.919141 22 H 4.666908 5.035679 5.725274 6.225874 7.172580 23 H 5.406250 6.023965 6.325751 7.020700 7.671269 24 H 4.697990 5.518427 5.556859 6.548656 7.052222 25 H 2.756785 3.718118 3.824767 5.105819 5.772537 26 O 1.426087 2.436224 3.037469 4.413260 5.382660 27 H 1.941123 3.262326 3.958754 5.341400 6.306516 28 H 1.098554 2.097698 3.481197 4.559482 5.842512 6 7 8 9 10 6 C 0.000000 7 C 1.395992 0.000000 8 C 2.424941 1.395293 0.000000 9 H 3.405444 2.154601 1.082414 0.000000 10 H 2.154963 1.087536 2.150333 2.477072 0.000000 11 H 1.087604 2.157566 3.409040 4.302077 2.483305 12 H 2.158682 3.402968 3.887568 4.969667 4.301849 13 H 3.409240 3.873962 3.402632 4.294988 4.961477 14 O 4.998460 4.793037 3.658413 4.010263 5.759256 15 C 5.568529 4.755612 3.511414 3.188553 5.320614 16 C 5.604719 4.605537 3.561648 3.022026 4.908165 17 C 6.331960 5.440200 4.612872 4.190828 5.662406 18 C 6.944891 6.267400 5.427698 5.195880 6.643608 19 C 6.906818 6.370925 5.388251 5.289669 6.947015 20 C 6.252494 5.680495 4.526497 4.426600 6.352890 21 H 6.543802 6.118677 4.932149 4.953742 6.907811 22 H 7.631023 7.233754 6.292728 6.286943 7.865589 23 H 7.692797 7.071220 6.352507 6.145601 7.384729 24 H 6.679705 5.718432 5.074237 4.576161 5.742150 25 H 5.404389 4.221919 3.240269 2.447324 4.340226 26 O 5.323366 4.256681 2.930500 2.210917 4.669654 27 H 6.188611 5.048926 3.767259 2.915500 5.340827 28 H 6.242116 5.507467 4.119104 3.813986 6.186649 11 12 13 14 15 11 H 0.000000 12 H 2.489132 0.000000 13 H 4.311152 2.495127 0.000000 14 O 6.060615 4.795730 2.401150 0.000000 15 C 6.575362 6.310724 4.630960 3.207963 0.000000 16 C 6.499391 6.729117 5.484621 4.439528 1.397978 17 C 7.123752 7.399471 6.322728 5.469611 2.421304 18 C 7.750510 7.656257 6.416784 5.543295 2.800537 19 C 7.805204 7.281313 5.695594 4.610898 2.422592 20 C 7.245515 6.604002 4.752243 3.327340 1.401371 21 H 7.568654 6.586689 4.466120 2.809561 2.156198 22 H 8.507316 7.759274 6.127479 5.105484 3.407364 23 H 8.418651 8.377538 7.286220 6.549824 3.887755 24 H 7.361313 7.951361 7.135383 6.437839 3.404481 25 H 6.252267 6.811035 5.772449 4.827537 2.156053 26 O 6.322534 6.412319 4.900545 3.440794 2.467846 27 H 7.162244 7.343770 5.803748 4.176351 2.629707 28 H 7.322144 6.709647 4.589514 2.387745 2.149985 16 17 18 19 20 16 C 0.000000 17 C 1.397073 0.000000 18 C 2.421615 1.395576 0.000000 19 C 2.792739 2.416094 1.398215 0.000000 20 C 2.419681 2.790540 2.419919 1.393688 0.000000 21 H 3.403578 3.879381 3.409175 2.159622 1.088869 22 H 3.880213 3.401918 2.157603 1.087477 2.153065 23 H 3.407079 2.157257 1.087222 2.159448 3.405102 24 H 2.153796 1.087586 2.156768 3.403351 3.878111 25 H 1.086374 2.156794 3.405322 3.879088 3.404930 26 O 2.840522 4.234023 5.085021 4.885593 3.746342 27 H 2.803042 4.113381 5.011574 4.917630 3.890616 28 H 3.332247 4.498677 4.792936 4.060508 2.712491 21 22 23 24 25 21 H 0.000000 22 H 2.486723 0.000000 23 H 4.307901 2.486676 0.000000 24 H 4.966937 4.302484 2.486622 0.000000 25 H 4.300588 4.966554 4.303365 2.479311 0.000000 26 O 4.085377 5.851237 6.144579 4.861601 2.479119 27 H 4.315838 5.895930 6.033212 4.670853 2.396772 28 H 2.555112 4.775000 5.858187 5.428112 3.639132 26 27 28 26 O 0.000000 27 H 0.974920 0.000000 28 H 2.079376 2.315374 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.714665 -1.395580 -0.903568 2 6 0 0.510876 -1.490990 0.009295 3 6 0 1.553608 -0.425540 0.042765 4 6 0 2.446477 -0.455843 1.126714 5 6 0 3.437449 0.513668 1.247084 6 6 0 3.545704 1.527704 0.290866 7 6 0 2.663181 1.556656 -0.790386 8 6 0 1.662878 0.592254 -0.917537 9 1 0 0.997003 0.605368 -1.770800 10 1 0 2.750056 2.340092 -1.539662 11 1 0 4.320240 2.285599 0.383449 12 1 0 4.122232 0.485700 2.091352 13 1 0 2.346511 -1.251708 1.859216 14 8 0 0.539509 -2.432193 0.807209 15 6 0 -1.656387 -0.370237 -0.296151 16 6 0 -1.888384 0.863958 -0.910385 17 6 0 -2.751485 1.789160 -0.318041 18 6 0 -3.372663 1.494013 0.896315 19 6 0 -3.132981 0.264079 1.516653 20 6 0 -2.275910 -0.662893 0.926298 21 1 0 -2.081647 -1.619299 1.409190 22 1 0 -3.614756 0.030658 2.463233 23 1 0 -4.041613 2.216565 1.357267 24 1 0 -2.930192 2.745976 -0.803232 25 1 0 -1.398141 1.101723 -1.850245 26 8 0 -0.328391 -1.099764 -2.244094 27 1 0 -1.148063 -1.096572 -2.771915 28 1 0 -1.176763 -2.390899 -0.852318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8416860 0.3724434 0.3463370 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.4225138833 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.012110 -0.003277 -0.003575 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) = -686.857730876 A.U. after 13 cycles NFock= 13 Conv=0.38D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1162947848 words. Actual scratch disk usage= 1146994440 words. GetIJB would need an additional 55146964 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055136579D+00 E2= -0.2891595768D+00 alpha-beta T2 = 0.5399235643D+00 E2= -0.1550971083D+01 beta-beta T2 = 0.1055136579D+00 E2= -0.2891595768D+00 ANorm= 0.1323235006D+01 E2 = -0.2129290237D+01 EUMP2 = -0.68898702111308D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=7.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=7.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.52D-05 Max=3.00D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.49D-06 Max=6.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.37D-07 Max=7.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.73D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-08 Max=5.93D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.31D-09 Max=3.17D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.35D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.09D-09 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.19D-10 Max=8.19D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.19D-10 Max=3.36D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.58D-11 Max=1.67D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.75D-11 Max=5.10D-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 -0.000384640 0.000829058 0.000209123 2 6 0.000096010 -0.000798258 -0.000003333 3 6 -0.000108635 0.000144883 0.000269869 4 6 0.000207030 -0.000369453 0.000041485 5 6 -0.000070577 0.000124453 0.000079275 6 6 0.000088008 -0.000104356 0.000076154 7 6 0.000038752 0.000143278 -0.000096202 8 6 0.000115013 0.000164333 -0.000104901 9 1 0.000054870 -0.000065049 0.000066199 10 1 -0.000007838 -0.000005884 -0.000009154 11 1 -0.000024760 0.000027057 0.000024706 12 1 0.000014956 -0.000034351 0.000011407 13 1 -0.000009095 0.000049717 -0.000002263 14 8 -0.000044534 0.000237698 -0.000165773 15 6 0.000330481 -0.000308888 -0.000146369 16 6 -0.000011385 0.000250399 -0.000015730 17 6 -0.000023063 -0.000179516 0.000097810 18 6 0.000008712 -0.000145950 -0.000008771 19 6 -0.000082386 0.000773231 -0.000053182 20 6 -0.000061157 -0.000251066 -0.000103483 21 1 -0.000042693 0.000067215 -0.000098053 22 1 -0.000015630 -0.000258223 0.000116607 23 1 -0.000034253 -0.000006763 -0.000039742 24 1 -0.000029636 0.000043556 -0.000003650 25 1 -0.000029571 -0.000090951 -0.000144592 26 8 0.000114277 0.000287112 0.000144559 27 1 0.000049978 -0.000446249 -0.000009029 28 1 -0.000138234 -0.000077034 -0.000132968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829058 RMS 0.000206459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933520 RMS 0.000158410 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -9.21D-05 DEPred=-7.37D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.7557D+00 4.4539D-01 Trust test= 1.25D+00 RLast= 1.48D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00183 0.00842 0.01051 0.01846 0.02016 Eigenvalues --- 0.02512 0.02649 0.02740 0.02806 0.02816 Eigenvalues --- 0.02818 0.02838 0.02842 0.02853 0.02854 Eigenvalues --- 0.02858 0.02860 0.02862 0.02869 0.02924 Eigenvalues --- 0.02975 0.03083 0.03579 0.06151 0.07283 Eigenvalues --- 0.07844 0.13995 0.15971 0.15988 0.15999 Eigenvalues --- 0.16000 0.16004 0.16018 0.16023 0.16074 Eigenvalues --- 0.16106 0.17027 0.18977 0.21923 0.21987 Eigenvalues --- 0.22012 0.22144 0.23481 0.23614 0.23983 Eigenvalues --- 0.24990 0.26450 0.29264 0.30534 0.31886 Eigenvalues --- 0.32701 0.33153 0.33224 0.33237 0.33248 Eigenvalues --- 0.33255 0.33279 0.33353 0.33478 0.33551 Eigenvalues --- 0.34752 0.43855 0.44568 0.49514 0.50207 Eigenvalues --- 0.50512 0.50682 0.52570 0.55540 0.55833 Eigenvalues --- 0.56440 0.56608 0.56648 0.56777 0.57272 Eigenvalues --- 0.60780 0.64661 0.98696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-9.70960066D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36362 -0.40494 0.04131 Iteration 1 RMS(Cart)= 0.02145350 RMS(Int)= 0.00015459 Iteration 2 RMS(Cart)= 0.00021144 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89343 0.00029 -0.00024 0.00034 0.00010 2.89353 R2 2.87035 -0.00007 0.00027 0.00060 0.00087 2.87122 R3 2.69491 0.00012 0.00046 0.00102 0.00148 2.69639 R4 2.07597 0.00019 -0.00019 0.00012 -0.00007 2.07590 R5 2.81791 0.00046 -0.00113 0.00011 -0.00102 2.81689 R6 2.33238 -0.00015 0.00009 -0.00017 -0.00007 2.33230 R7 2.65443 0.00009 -0.00027 -0.00020 -0.00046 2.65396 R8 2.65237 0.00025 -0.00027 0.00016 -0.00011 2.65227 R9 2.62968 0.00008 0.00001 -0.00003 -0.00002 2.62966 R10 2.05273 -0.00002 0.00000 0.00013 0.00013 2.05286 R11 2.64180 0.00005 0.00008 0.00003 0.00011 2.64190 R12 2.05494 0.00001 -0.00001 0.00000 -0.00001 2.05493 R13 2.63804 0.00012 0.00001 0.00010 0.00011 2.63815 R14 2.05527 0.00001 -0.00002 0.00001 -0.00001 2.05527 R15 2.63672 0.00005 -0.00002 -0.00006 -0.00007 2.63665 R16 2.05514 -0.00001 -0.00002 -0.00002 -0.00004 2.05511 R17 2.04547 -0.00006 0.00009 -0.00012 -0.00003 2.04544 R18 2.64180 0.00006 0.00015 0.00022 0.00037 2.64216 R19 2.64821 0.00018 -0.00066 0.00011 -0.00055 2.64766 R20 2.64009 -0.00001 -0.00020 -0.00016 -0.00036 2.63973 R21 2.05295 0.00002 0.00003 -0.00035 -0.00031 2.05264 R22 2.63726 0.00003 0.00037 -0.00005 0.00032 2.63758 R23 2.05524 0.00002 -0.00004 0.00002 -0.00002 2.05521 R24 2.64224 -0.00019 0.00013 -0.00043 -0.00030 2.64194 R25 2.05455 0.00001 -0.00001 0.00005 0.00004 2.05459 R26 2.63369 0.00027 0.00009 0.00041 0.00050 2.63419 R27 2.05503 -0.00001 -0.00005 -0.00005 -0.00010 2.05493 R28 2.05766 -0.00005 0.00020 -0.00011 0.00009 2.05776 R29 1.84233 -0.00009 -0.00007 -0.00035 -0.00041 1.84192 A1 1.87538 0.00093 0.00122 0.00478 0.00600 1.88138 A2 1.93537 -0.00070 -0.00165 -0.00313 -0.00480 1.93057 A3 1.82597 -0.00017 0.00041 -0.00297 -0.00257 1.82341 A4 1.98648 0.00006 -0.00016 0.00352 0.00336 1.98984 A5 1.90939 -0.00026 0.00006 -0.00147 -0.00140 1.90799 A6 1.92381 0.00013 0.00019 -0.00116 -0.00098 1.92283 A7 2.12770 0.00029 -0.00247 0.00021 -0.00227 2.12544 A8 2.03926 -0.00032 0.00170 0.00009 0.00180 2.04106 A9 2.11079 0.00003 0.00077 0.00009 0.00086 2.11165 A10 2.03353 0.00008 0.00182 0.00043 0.00225 2.03578 A11 2.16181 0.00001 -0.00222 -0.00052 -0.00275 2.15906 A12 2.08763 -0.00009 0.00046 0.00014 0.00060 2.08822 A13 2.09946 0.00005 -0.00038 -0.00010 -0.00048 2.09898 A14 2.06881 -0.00002 0.00007 0.00005 0.00012 2.06893 A15 2.11491 -0.00003 0.00031 0.00006 0.00037 2.11527 A16 2.09594 0.00001 0.00004 0.00004 0.00008 2.09602 A17 2.09172 -0.00001 0.00010 -0.00005 0.00004 2.09177 A18 2.09548 -0.00001 -0.00014 0.00002 -0.00012 2.09536 A19 2.08964 0.00000 0.00021 0.00008 0.00029 2.08993 A20 2.09715 -0.00003 -0.00009 -0.00016 -0.00025 2.09691 A21 2.09635 0.00002 -0.00012 0.00008 -0.00004 2.09631 A22 2.10536 -0.00001 -0.00032 -0.00013 -0.00045 2.10491 A23 2.09217 0.00002 0.00002 0.00012 0.00014 2.09231 A24 2.08564 -0.00001 0.00031 0.00002 0.00033 2.08597 A25 2.08825 0.00003 0.00001 0.00000 0.00000 2.08825 A26 2.09466 0.00002 -0.00011 0.00017 0.00006 2.09472 A27 2.09959 -0.00005 0.00020 -0.00014 0.00006 2.09964 A28 2.12133 0.00022 -0.00009 0.00122 0.00112 2.12245 A29 2.07368 -0.00007 -0.00032 -0.00042 -0.00075 2.07293 A30 2.08780 -0.00015 0.00051 -0.00074 -0.00023 2.08757 A31 2.09542 -0.00001 -0.00009 0.00013 0.00004 2.09546 A32 2.09261 -0.00006 -0.00056 -0.00031 -0.00088 2.09173 A33 2.09515 0.00007 0.00066 0.00017 0.00082 2.09597 A34 2.09886 0.00014 -0.00034 0.00040 0.00006 2.09892 A35 2.08861 -0.00002 0.00024 0.00017 0.00041 2.08902 A36 2.09568 -0.00012 0.00009 -0.00057 -0.00049 2.09519 A37 2.08954 0.00000 0.00027 -0.00014 0.00013 2.08967 A38 2.09697 0.00002 -0.00006 0.00012 0.00007 2.09704 A39 2.09667 -0.00002 -0.00022 0.00002 -0.00020 2.09647 A40 2.09735 -0.00008 -0.00014 -0.00029 -0.00044 2.09691 A41 2.09330 0.00033 -0.00080 0.00113 0.00033 2.09363 A42 2.09253 -0.00024 0.00094 -0.00083 0.00011 2.09264 A43 2.09726 0.00011 -0.00019 0.00068 0.00049 2.09774 A44 2.08451 0.00001 0.00009 0.00007 0.00015 2.08466 A45 2.10142 -0.00012 0.00011 -0.00074 -0.00064 2.10078 A46 1.85653 0.00027 -0.00054 0.00139 0.00085 1.85739 D1 -1.30045 -0.00013 0.01101 -0.00127 0.00975 -1.29070 D2 1.73033 -0.00009 0.01112 0.00269 0.01382 1.74415 D3 0.88056 0.00013 0.01058 0.00438 0.01495 0.89551 D4 -2.37183 0.00017 0.01069 0.00834 0.01901 -2.35282 D5 2.95428 -0.00017 0.01021 -0.00031 0.00991 2.96419 D6 -0.29812 -0.00013 0.01031 0.00365 0.01397 -0.28414 D7 1.93936 -0.00006 0.00683 0.01229 0.01913 1.95849 D8 -1.17303 -0.00011 0.00334 0.00976 0.01311 -1.15992 D9 -0.21058 0.00011 0.00815 0.01046 0.01860 -0.19198 D10 2.96021 0.00006 0.00466 0.00793 0.01258 2.97279 D11 -2.37107 0.00010 0.00797 0.01057 0.01854 -2.35253 D12 0.79973 0.00004 0.00448 0.00804 0.01252 0.81225 D13 3.09550 -0.00067 -0.01831 -0.02698 -0.04528 3.05022 D14 -1.07083 0.00007 -0.01807 -0.02057 -0.03863 -1.10946 D15 1.08182 -0.00013 -0.01795 -0.02082 -0.03877 1.04306 D16 2.88242 0.00022 0.00270 0.01143 0.01413 2.89655 D17 -0.23639 0.00016 0.00000 0.00884 0.00884 -0.22755 D18 -0.14388 0.00020 0.00254 0.00731 0.00985 -0.13403 D19 3.02050 0.00014 -0.00016 0.00472 0.00456 3.02506 D20 -3.12398 0.00000 -0.00174 -0.00039 -0.00214 -3.12612 D21 0.02249 -0.00005 -0.00161 -0.00194 -0.00356 0.01893 D22 -0.00415 0.00006 0.00080 0.00208 0.00287 -0.00127 D23 -3.14087 0.00001 0.00093 0.00052 0.00146 -3.13941 D24 3.12649 0.00000 0.00228 0.00049 0.00276 3.12925 D25 -0.05470 -0.00001 0.00478 0.00143 0.00621 -0.04850 D26 0.00835 -0.00006 -0.00053 -0.00217 -0.00270 0.00565 D27 3.11034 -0.00007 0.00198 -0.00123 0.00075 3.11109 D28 0.00472 -0.00004 -0.00108 -0.00147 -0.00255 0.00217 D29 3.13718 -0.00001 -0.00134 -0.00060 -0.00194 3.13524 D30 3.14131 0.00001 -0.00122 0.00012 -0.00110 3.14021 D31 -0.00941 0.00004 -0.00148 0.00099 -0.00049 -0.00990 D32 -0.00949 0.00002 0.00109 0.00097 0.00206 -0.00743 D33 -3.14082 0.00000 0.00115 0.00015 0.00130 -3.13952 D34 3.14125 -0.00001 0.00135 0.00009 0.00144 -3.14049 D35 0.00992 -0.00003 0.00141 -0.00073 0.00069 0.01060 D36 0.01384 -0.00002 -0.00083 -0.00109 -0.00192 0.01192 D37 -3.13352 0.00001 0.00060 0.00027 0.00087 -3.13265 D38 -3.13801 0.00000 -0.00089 -0.00027 -0.00116 -3.13917 D39 -0.00218 0.00003 0.00054 0.00109 0.00163 -0.00056 D40 -0.01328 0.00004 0.00056 0.00170 0.00225 -0.01102 D41 -3.11515 0.00005 -0.00195 0.00075 -0.00121 -3.11636 D42 3.13406 0.00001 -0.00087 0.00034 -0.00053 3.13353 D43 0.03219 0.00002 -0.00337 -0.00061 -0.00399 0.02820 D44 -3.13132 0.00000 -0.00250 -0.00051 -0.00301 -3.13433 D45 0.01261 0.00006 0.00054 0.00163 0.00216 0.01477 D46 -0.01916 0.00005 0.00100 0.00204 0.00305 -0.01611 D47 3.12476 0.00011 0.00404 0.00419 0.00823 3.13299 D48 3.12852 -0.00002 0.00273 -0.00006 0.00266 3.13118 D49 -0.01315 -0.00001 0.00478 0.00106 0.00583 -0.00732 D50 0.01556 -0.00008 -0.00068 -0.00258 -0.00326 0.01229 D51 -3.12611 -0.00007 0.00137 -0.00146 -0.00009 -3.12620 D52 0.01411 -0.00001 -0.00046 -0.00071 -0.00117 0.01295 D53 -3.13773 0.00001 -0.00224 -0.00069 -0.00293 -3.14066 D54 -3.12982 -0.00007 -0.00350 -0.00285 -0.00636 -3.13617 D55 0.00152 -0.00005 -0.00528 -0.00283 -0.00812 -0.00660 D56 -0.00529 -0.00001 -0.00043 -0.00009 -0.00052 -0.00581 D57 3.13827 0.00002 -0.00014 0.00025 0.00011 3.13838 D58 -3.13659 -0.00003 0.00136 -0.00012 0.00124 -3.13535 D59 0.00697 -0.00001 0.00165 0.00023 0.00187 0.00885 D60 0.00165 -0.00002 0.00075 -0.00045 0.00031 0.00196 D61 3.14102 0.00000 0.00032 0.00046 0.00079 -3.14138 D62 3.14128 -0.00005 0.00047 -0.00079 -0.00032 3.14095 D63 -0.00254 -0.00003 0.00003 0.00012 0.00015 -0.00238 D64 -0.00683 0.00007 -0.00020 0.00178 0.00159 -0.00524 D65 3.13484 0.00005 -0.00227 0.00065 -0.00162 3.13322 D66 3.13699 0.00005 0.00024 0.00087 0.00111 3.13810 D67 -0.00453 0.00003 -0.00183 -0.00026 -0.00209 -0.00662 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.076250 0.001800 NO RMS Displacement 0.021445 0.001200 NO Predicted change in Energy=-2.636333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032422 -0.406334 -0.463650 2 6 0 -0.000355 -0.767494 1.023974 3 6 0 0.998726 -0.222046 1.986424 4 6 0 0.702564 -0.367346 3.351547 5 6 0 1.574178 0.130848 4.315149 6 6 0 2.749359 0.781659 3.927986 7 6 0 3.048945 0.921672 2.571667 8 6 0 2.179030 0.430370 1.597704 9 1 0 2.427260 0.520798 0.548042 10 1 0 3.966590 1.420168 2.268156 11 1 0 3.432119 1.169649 4.680433 12 1 0 1.335321 0.019865 5.370191 13 1 0 -0.214751 -0.877093 3.632251 14 8 0 -0.959374 -1.438455 1.415571 15 6 0 -0.467514 1.021367 -0.606001 16 6 0 0.380421 2.058112 -1.007314 17 6 0 -0.111432 3.360739 -1.119219 18 6 0 -1.445684 3.637147 -0.816770 19 6 0 -2.292369 2.602777 -0.407180 20 6 0 -1.805622 1.301058 -0.298969 21 1 0 -2.459909 0.494047 0.027194 22 1 0 -3.332577 2.813934 -0.170818 23 1 0 -1.825917 4.652197 -0.901602 24 1 0 0.553219 4.162465 -1.432729 25 1 0 1.420521 1.846983 -1.238538 26 8 0 1.335157 -0.621930 -1.004351 27 1 0 1.266742 -0.456131 -1.962408 28 1 0 -0.688918 -1.092056 -0.928616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531188 0.000000 3 C 2.640183 1.490633 0.000000 4 C 3.873802 2.464105 1.404417 0.000000 5 C 5.050000 3.757394 2.424591 1.391559 0.000000 6 C 5.299013 4.288833 2.800322 2.416995 1.398035 7 C 4.480642 3.814035 2.419503 2.788419 2.416623 8 C 3.091468 2.552207 1.403519 2.427400 2.800012 9 H 2.760135 2.789180 2.159044 3.409255 3.882127 10 H 5.126066 4.697926 3.403595 3.875927 3.402376 11 H 6.364216 5.376253 3.887917 3.402758 2.159742 12 H 5.992737 4.614496 3.409061 2.150636 1.087420 13 H 4.130268 2.619368 2.147175 1.086325 2.163922 14 O 2.362288 1.234202 2.374801 2.767186 4.158022 15 C 1.519384 2.464767 3.227476 4.354284 5.401781 16 C 2.547581 3.500738 3.813645 4.998629 5.785154 17 C 3.826396 4.652733 4.869684 5.877836 6.542616 18 C 4.319633 4.987803 5.359703 6.166507 6.910159 19 C 3.802971 4.319751 4.953814 5.649715 6.584907 20 C 2.514103 3.047634 3.925205 4.732952 5.838024 21 H 2.695056 2.938445 4.039001 4.668464 5.898502 22 H 4.666808 5.035658 5.712360 6.229765 7.169316 23 H 5.406844 6.034366 6.330684 7.048284 7.695306 24 H 4.699390 5.535913 5.577905 6.590204 7.094674 25 H 2.757663 3.738093 3.854760 5.146610 5.814823 26 O 1.426869 2.432875 3.036087 4.408950 5.377814 27 H 1.942241 3.258981 3.964833 5.344558 6.312430 28 H 1.098517 2.095726 3.478867 4.558643 5.840734 6 7 8 9 10 6 C 0.000000 7 C 1.396050 0.000000 8 C 2.424643 1.395254 0.000000 9 H 3.405263 2.154588 1.082398 0.000000 10 H 2.155083 1.087516 2.150483 2.477336 0.000000 11 H 1.087600 2.157593 3.408810 4.302023 2.483445 12 H 2.158654 3.403160 3.887418 4.969546 4.301982 13 H 3.409525 3.874545 3.402797 4.294959 4.962033 14 O 4.999583 4.793055 3.657220 4.007564 5.758797 15 C 5.564420 4.740569 3.494250 3.156280 5.299160 16 C 5.621244 4.606693 3.559586 2.995332 4.898600 17 C 6.349020 5.436881 4.605969 4.158123 5.645386 18 C 6.947295 6.249560 5.408480 5.155002 6.612449 19 C 6.894139 6.342655 5.360254 5.246140 6.908730 20 C 6.235766 5.652548 4.498101 4.386744 6.318445 21 H 6.514244 6.083147 4.897990 4.914919 6.868733 22 H 7.610538 7.199007 6.259941 6.241071 7.821063 23 H 7.696697 7.052992 6.333242 6.104052 7.351634 24 H 6.707469 5.724210 5.074970 4.549420 5.733048 25 H 5.440009 4.245660 3.259815 2.442163 4.354485 26 O 5.319584 4.255312 2.930895 2.215500 4.669465 27 H 6.198952 5.062847 3.780548 2.933181 5.357923 28 H 6.238520 5.502608 4.114024 3.806887 6.180969 11 12 13 14 15 11 H 0.000000 12 H 2.488841 0.000000 13 H 4.311322 2.495535 0.000000 14 O 6.061909 4.799098 2.404842 0.000000 15 C 6.570807 6.322032 4.650894 3.221708 0.000000 16 C 6.515573 6.763051 5.522248 4.459978 1.398173 17 C 7.140980 7.440899 6.367602 5.493308 2.421332 18 C 7.752468 7.687471 6.456574 5.566110 2.800634 19 C 7.791497 7.294490 5.722149 4.629347 2.422908 20 C 7.228115 6.606539 4.767568 3.340766 1.401081 21 H 7.538240 6.570863 4.462869 2.813141 2.156071 22 H 8.485248 7.765235 6.148809 5.121673 3.407531 23 H 8.422245 8.413520 7.329716 6.573906 3.887875 24 H 7.390248 8.003283 7.186164 6.463054 3.404684 25 H 6.288046 6.857180 5.815436 4.847917 2.155556 26 O 6.318526 6.406769 4.895447 3.433308 2.471584 27 H 7.173517 7.348352 5.802779 4.163087 2.651506 28 H 7.318448 6.708866 4.590485 2.385026 2.149339 16 17 18 19 20 16 C 0.000000 17 C 1.396882 0.000000 18 C 2.421636 1.395745 0.000000 19 C 2.792961 2.416193 1.398056 0.000000 20 C 2.419435 2.790228 2.419707 1.393953 0.000000 21 H 3.403525 3.879115 3.408813 2.159513 1.088918 22 H 3.880380 3.402093 2.157614 1.087423 2.153325 23 H 3.407108 2.157470 1.087244 2.159202 3.404954 24 H 2.153866 1.087573 2.156613 3.403197 3.877782 25 H 1.086208 2.156983 3.405541 3.879166 3.404235 26 O 2.845023 4.238805 5.089990 4.890224 3.749658 27 H 2.831817 4.144735 5.042288 4.943978 3.910775 28 H 3.327648 4.494130 4.790675 4.061372 2.714863 21 22 23 24 25 21 H 0.000000 22 H 2.486491 0.000000 23 H 4.307531 2.486621 0.000000 24 H 4.966650 4.302368 2.486407 0.000000 25 H 4.300029 4.966585 4.303732 2.480198 0.000000 26 O 4.088033 5.855568 6.149745 4.866762 2.481464 27 H 4.330044 5.920883 6.065053 4.703308 2.419084 28 H 2.562363 4.777023 5.855762 5.422825 3.630942 26 27 28 26 O 0.000000 27 H 0.974701 0.000000 28 H 2.079334 2.301681 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.709656 -1.395899 -0.897831 2 6 0 0.521166 -1.491982 0.007917 3 6 0 1.555249 -0.418956 0.043633 4 6 0 2.467207 -0.458508 1.110945 5 6 0 3.452434 0.517219 1.228075 6 6 0 3.537423 1.544506 0.283639 7 6 0 2.635955 1.582280 -0.781670 8 6 0 1.641198 0.611738 -0.905129 9 1 0 0.959522 0.632250 -1.745653 10 1 0 2.705305 2.375670 -1.522220 11 1 0 4.308324 2.306442 0.373311 12 1 0 4.151358 0.483463 2.060451 13 1 0 2.385599 -1.265362 1.833738 14 8 0 0.563825 -2.442032 0.794580 15 6 0 -1.654580 -0.372919 -0.290247 16 6 0 -1.910326 0.850927 -0.916093 17 6 0 -2.778345 1.771573 -0.324286 18 6 0 -3.382163 1.482196 0.900364 19 6 0 -3.120550 0.262323 1.531260 20 6 0 -2.258383 -0.660339 0.940948 21 1 0 -2.045987 -1.608276 1.432929 22 1 0 -3.589145 0.032971 2.485358 23 1 0 -4.055161 2.201298 1.360871 24 1 0 -2.973662 2.721379 -0.816764 25 1 0 -1.437986 1.081078 -1.866762 26 8 0 -0.323930 -1.104555 -2.240325 27 1 0 -1.138092 -1.140894 -2.774988 28 1 0 -1.169006 -2.392283 -0.843459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8412218 0.3724020 0.3456510 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.1848430334 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000178 -0.001740 -0.002614 Ang= -0.36 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) = -686.857856878 A.U. after 13 cycles NFock= 13 Conv=0.51D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1164551592 words. Actual scratch disk usage= 1148628392 words. GetIJB would need an additional 55146128 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055000623D+00 E2= -0.2891331382D+00 alpha-beta T2 = 0.5399092070D+00 E2= -0.1550937178D+01 beta-beta T2 = 0.1055000623D+00 E2= -0.2891331382D+00 ANorm= 0.1323219306D+01 E2 = -0.2129203454D+01 EUMP2 = -0.68898706033231D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=7.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-04 Max=7.42D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.49D-06 Max=6.47D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.36D-07 Max=7.63D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=3.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.75D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-08 Max=5.89D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.30D-09 Max=3.17D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.34D-09 Max=8.83D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.08D-09 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.17D-10 Max=8.15D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.18D-10 Max=3.43D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.55D-11 Max=1.68D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.75D-11 Max=5.23D-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 -0.000492194 0.000345617 0.000085574 2 6 -0.000066161 -0.000458964 0.000020983 3 6 0.000241473 -0.000083733 0.000138032 4 6 0.000094040 -0.000314276 0.000076006 5 6 -0.000071496 0.000167842 0.000106139 6 6 0.000081410 -0.000103845 0.000082151 7 6 0.000042201 0.000019699 -0.000072658 8 6 0.000006649 0.000356837 -0.000016203 9 1 0.000113511 -0.000082926 0.000047456 10 1 -0.000027406 0.000041551 -0.000010689 11 1 -0.000034666 0.000061742 0.000022666 12 1 0.000048914 -0.000093450 0.000017049 13 1 0.000007571 0.000081209 -0.000002124 14 8 -0.000133825 0.000304175 -0.000110296 15 6 0.000880988 -0.000427031 -0.000408578 16 6 -0.000208257 -0.000121768 -0.000119563 17 6 -0.000130190 -0.000023226 0.000235547 18 6 0.000054948 -0.000079019 -0.000021156 19 6 0.000087874 0.000550823 -0.000087751 20 6 -0.000305656 -0.000131085 0.000293732 21 1 -0.000072762 0.000024646 -0.000187481 22 1 -0.000044122 -0.000254859 0.000120661 23 1 0.000000457 -0.000003954 -0.000024026 24 1 -0.000017664 0.000004284 -0.000129083 25 1 0.000161603 -0.000078197 -0.000000600 26 8 -0.000144237 0.000629004 0.000267311 27 1 0.000052335 -0.000257992 -0.000099753 28 1 -0.000125337 -0.000073102 -0.000223345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880988 RMS 0.000211671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000649726 RMS 0.000150267 Search for a local minimum. Step number 18 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -3.92D-05 DEPred=-2.64D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 2.7557D+00 2.7935D-01 Trust test= 1.49D+00 RLast= 9.31D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00156 0.00554 0.01115 0.01791 0.02013 Eigenvalues --- 0.02484 0.02646 0.02740 0.02807 0.02817 Eigenvalues --- 0.02834 0.02838 0.02849 0.02853 0.02856 Eigenvalues --- 0.02858 0.02861 0.02866 0.02882 0.02914 Eigenvalues --- 0.02973 0.03172 0.03569 0.06410 0.07329 Eigenvalues --- 0.08032 0.14028 0.15960 0.15989 0.16000 Eigenvalues --- 0.16001 0.16006 0.16019 0.16024 0.16067 Eigenvalues --- 0.16117 0.17024 0.19473 0.21637 0.21992 Eigenvalues --- 0.22033 0.22159 0.22391 0.23631 0.23844 Eigenvalues --- 0.25053 0.25965 0.29171 0.30399 0.32031 Eigenvalues --- 0.32792 0.33170 0.33224 0.33237 0.33249 Eigenvalues --- 0.33254 0.33287 0.33349 0.33492 0.33555 Eigenvalues --- 0.35202 0.43849 0.44694 0.49592 0.50180 Eigenvalues --- 0.50506 0.50704 0.52270 0.55511 0.56069 Eigenvalues --- 0.56456 0.56603 0.56646 0.56812 0.57309 Eigenvalues --- 0.61088 0.67684 0.98655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-8.11282753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69142 -0.46477 -0.41660 0.18995 Iteration 1 RMS(Cart)= 0.02910642 RMS(Int)= 0.00029597 Iteration 2 RMS(Cart)= 0.00041052 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89353 0.00031 0.00064 -0.00012 0.00052 2.89405 R2 2.87122 -0.00061 0.00016 -0.00130 -0.00114 2.87008 R3 2.69639 -0.00020 0.00097 0.00035 0.00131 2.69770 R4 2.07590 0.00022 0.00024 -0.00004 0.00020 2.07610 R5 2.81689 0.00061 -0.00053 0.00007 -0.00046 2.81643 R6 2.33230 -0.00010 -0.00002 -0.00009 -0.00010 2.33220 R7 2.65396 0.00018 -0.00020 -0.00011 -0.00030 2.65366 R8 2.65227 0.00026 0.00006 0.00001 0.00007 2.65234 R9 2.62966 0.00010 0.00005 0.00002 0.00007 2.62974 R10 2.05286 -0.00005 0.00002 -0.00001 0.00001 2.05287 R11 2.64190 0.00002 0.00015 -0.00002 0.00013 2.64203 R12 2.05493 0.00002 0.00000 0.00000 0.00000 2.05493 R13 2.63815 0.00011 0.00015 0.00004 0.00019 2.63834 R14 2.05527 0.00002 0.00000 0.00002 0.00001 2.05528 R15 2.63665 0.00006 0.00004 -0.00010 -0.00005 2.63660 R16 2.05511 0.00000 -0.00005 0.00001 -0.00004 2.05507 R17 2.04544 -0.00003 -0.00003 0.00011 0.00009 2.04552 R18 2.64216 -0.00020 0.00035 -0.00025 0.00010 2.64227 R19 2.64766 0.00034 -0.00057 0.00030 -0.00026 2.64740 R20 2.63973 0.00007 -0.00034 -0.00003 -0.00037 2.63935 R21 2.05264 0.00017 0.00006 0.00001 0.00008 2.05271 R22 2.63758 -0.00003 0.00046 -0.00013 0.00032 2.63790 R23 2.05521 0.00003 -0.00002 0.00006 0.00004 2.05526 R24 2.64194 -0.00009 -0.00023 -0.00019 -0.00042 2.64153 R25 2.05459 0.00000 0.00001 0.00002 0.00003 2.05463 R26 2.63419 0.00012 0.00059 0.00009 0.00068 2.63487 R27 2.05493 0.00002 -0.00009 0.00005 -0.00004 2.05489 R28 2.05776 -0.00003 0.00006 0.00006 0.00012 2.05788 R29 1.84192 0.00005 -0.00030 0.00003 -0.00026 1.84166 A1 1.88138 0.00065 0.00582 0.00183 0.00765 1.88903 A2 1.93057 -0.00028 -0.00369 -0.00287 -0.00657 1.92400 A3 1.82341 -0.00008 -0.00135 -0.00007 -0.00144 1.82196 A4 1.98984 -0.00040 0.00071 -0.00082 -0.00008 1.98976 A5 1.90799 -0.00007 -0.00067 0.00024 -0.00042 1.90757 A6 1.92283 0.00021 -0.00087 0.00176 0.00087 1.92371 A7 2.12544 0.00041 -0.00116 -0.00080 -0.00196 2.12347 A8 2.04106 -0.00035 0.00082 0.00061 0.00142 2.04248 A9 2.11165 -0.00006 0.00075 0.00022 0.00097 2.11261 A10 2.03578 -0.00012 0.00201 0.00025 0.00225 2.03802 A11 2.15906 0.00026 -0.00224 -0.00041 -0.00266 2.15640 A12 2.08822 -0.00014 0.00032 0.00015 0.00046 2.08869 A13 2.09898 0.00009 -0.00029 -0.00009 -0.00038 2.09860 A14 2.06893 -0.00003 0.00003 0.00007 0.00010 2.06903 A15 2.11527 -0.00006 0.00026 0.00002 0.00028 2.11555 A16 2.09602 -0.00001 0.00006 -0.00002 0.00004 2.09606 A17 2.09177 0.00000 0.00006 0.00002 0.00008 2.09185 A18 2.09536 0.00000 -0.00012 0.00001 -0.00011 2.09525 A19 2.08993 -0.00001 0.00021 0.00006 0.00027 2.09020 A20 2.09691 -0.00001 -0.00022 -0.00004 -0.00025 2.09665 A21 2.09631 0.00002 0.00001 -0.00001 0.00000 2.09631 A22 2.10491 0.00004 -0.00035 -0.00002 -0.00037 2.10454 A23 2.09231 -0.00001 0.00012 -0.00001 0.00011 2.09242 A24 2.08597 -0.00003 0.00024 0.00003 0.00026 2.08623 A25 2.08825 0.00002 0.00007 -0.00007 0.00000 2.08825 A26 2.09472 0.00006 0.00004 0.00041 0.00045 2.09517 A27 2.09964 -0.00008 0.00000 -0.00031 -0.00031 2.09933 A28 2.12245 0.00002 0.00001 0.00048 0.00047 2.12292 A29 2.07293 -0.00001 0.00007 -0.00041 -0.00036 2.07257 A30 2.08757 -0.00002 0.00009 -0.00008 -0.00001 2.08756 A31 2.09546 -0.00004 -0.00009 0.00003 -0.00007 2.09539 A32 2.09173 -0.00003 -0.00104 -0.00021 -0.00126 2.09047 A33 2.09597 0.00007 0.00112 0.00018 0.00128 2.09726 A34 2.09892 0.00012 -0.00002 0.00018 0.00016 2.09907 A35 2.08902 -0.00005 0.00041 -0.00004 0.00037 2.08939 A36 2.09519 -0.00006 -0.00041 -0.00013 -0.00054 2.09465 A37 2.08967 -0.00001 0.00024 -0.00016 0.00008 2.08974 A38 2.09704 0.00000 0.00004 -0.00013 -0.00010 2.09695 A39 2.09647 0.00001 -0.00028 0.00030 0.00002 2.09649 A40 2.09691 -0.00002 -0.00045 0.00015 -0.00031 2.09661 A41 2.09363 0.00029 0.00067 0.00058 0.00124 2.09487 A42 2.09264 -0.00028 -0.00021 -0.00072 -0.00094 2.09171 A43 2.09774 -0.00003 0.00028 -0.00010 0.00018 2.09792 A44 2.08466 0.00007 0.00025 0.00034 0.00058 2.08524 A45 2.10078 -0.00004 -0.00053 -0.00023 -0.00076 2.10002 A46 1.85739 0.00021 0.00092 0.00018 0.00110 1.85849 D1 -1.29070 0.00008 0.00387 -0.00072 0.00316 -1.28754 D2 1.74415 0.00008 0.00816 -0.00040 0.00777 1.75192 D3 0.89551 -0.00016 0.00635 -0.00237 0.00396 0.89947 D4 -2.35282 -0.00016 0.01063 -0.00205 0.00857 -2.34425 D5 2.96419 -0.00009 0.00269 -0.00177 0.00093 2.96511 D6 -0.28414 -0.00009 0.00698 -0.00145 0.00553 -0.27861 D7 1.95849 -0.00006 0.00738 0.01678 0.02417 1.98266 D8 -1.15992 -0.00006 0.00054 0.01774 0.01829 -1.14163 D9 -0.19198 0.00008 0.00735 0.01966 0.02700 -0.16498 D10 2.97279 0.00009 0.00051 0.02062 0.02112 2.99391 D11 -2.35253 0.00015 0.00848 0.01776 0.02624 -2.32629 D12 0.81225 0.00015 0.00163 0.01872 0.02036 0.83260 D13 3.05022 -0.00031 -0.03595 -0.02269 -0.05864 2.99158 D14 -1.10946 0.00004 -0.03062 -0.02304 -0.05366 -1.16312 D15 1.04306 -0.00018 -0.03163 -0.02196 -0.05360 0.98946 D16 2.89655 0.00020 0.01461 0.01151 0.02612 2.92266 D17 -0.22755 0.00022 0.00965 0.01213 0.02177 -0.20578 D18 -0.13403 0.00021 0.01015 0.01116 0.02131 -0.11272 D19 3.02506 0.00023 0.00518 0.01178 0.01696 3.04202 D20 -3.12612 0.00003 -0.00208 0.00075 -0.00134 -3.12746 D21 0.01893 0.00000 -0.00338 -0.00023 -0.00362 0.01531 D22 -0.00127 0.00002 0.00264 0.00015 0.00279 0.00152 D23 -3.13941 -0.00002 0.00134 -0.00083 0.00051 -3.13890 D24 3.12925 -0.00005 0.00263 -0.00120 0.00141 3.13066 D25 -0.04850 -0.00007 0.00594 -0.00001 0.00592 -0.04258 D26 0.00565 -0.00003 -0.00250 -0.00057 -0.00307 0.00258 D27 3.11109 -0.00005 0.00081 0.00062 0.00144 3.11253 D28 0.00217 -0.00001 -0.00232 -0.00027 -0.00259 -0.00042 D29 3.13524 0.00003 -0.00176 0.00097 -0.00079 3.13445 D30 3.14021 0.00003 -0.00098 0.00074 -0.00024 3.13996 D31 -0.00990 0.00007 -0.00042 0.00197 0.00155 -0.00835 D32 -0.00743 0.00000 0.00184 0.00080 0.00265 -0.00478 D33 -3.13952 -0.00003 0.00117 -0.00074 0.00043 -3.13909 D34 -3.14049 -0.00003 0.00129 -0.00044 0.00085 -3.13964 D35 0.01060 -0.00006 0.00061 -0.00198 -0.00137 0.00923 D36 0.01192 -0.00001 -0.00173 -0.00123 -0.00296 0.00896 D37 -3.13265 -0.00002 0.00075 -0.00092 -0.00017 -3.13282 D38 -3.13917 0.00002 -0.00105 0.00031 -0.00074 -3.13992 D39 -0.00056 0.00001 0.00143 0.00062 0.00205 0.00149 D40 -0.01102 0.00003 0.00207 0.00112 0.00318 -0.00784 D41 -3.11636 0.00005 -0.00125 -0.00009 -0.00135 -3.11771 D42 3.13353 0.00003 -0.00041 0.00080 0.00040 3.13393 D43 0.02820 0.00005 -0.00373 -0.00041 -0.00414 0.02406 D44 -3.13433 0.00002 -0.00376 0.00080 -0.00296 -3.13729 D45 0.01477 0.00002 0.00141 0.00058 0.00197 0.01674 D46 -0.01611 0.00002 0.00314 -0.00017 0.00297 -0.01314 D47 3.13299 0.00002 0.00830 -0.00039 0.00790 3.14089 D48 3.13118 -0.00005 0.00322 -0.00101 0.00221 3.13339 D49 -0.00732 -0.00009 0.00599 -0.00234 0.00365 -0.00366 D50 0.01229 -0.00005 -0.00348 -0.00008 -0.00355 0.00874 D51 -3.12620 -0.00009 -0.00071 -0.00141 -0.00211 -3.12832 D52 0.01295 0.00001 -0.00099 0.00023 -0.00076 0.01218 D53 -3.14066 0.00006 -0.00244 0.00080 -0.00163 3.14089 D54 -3.13617 0.00001 -0.00617 0.00045 -0.00573 3.14128 D55 -0.00660 0.00007 -0.00761 0.00103 -0.00660 -0.01319 D56 -0.00581 -0.00001 -0.00084 -0.00003 -0.00087 -0.00668 D57 3.13838 0.00002 0.00033 0.00007 0.00039 3.13878 D58 -3.13535 -0.00006 0.00061 -0.00061 -0.00001 -3.13535 D59 0.00885 -0.00004 0.00177 -0.00051 0.00126 0.01011 D60 0.00196 -0.00002 0.00050 -0.00021 0.00029 0.00225 D61 -3.14138 0.00000 0.00046 0.00043 0.00089 -3.14049 D62 3.14095 -0.00004 -0.00066 -0.00032 -0.00098 3.13997 D63 -0.00238 -0.00002 -0.00070 0.00033 -0.00037 -0.00276 D64 -0.00524 0.00005 0.00166 0.00027 0.00193 -0.00331 D65 3.13322 0.00009 -0.00113 0.00162 0.00048 3.13371 D66 3.13810 0.00002 0.00170 -0.00037 0.00133 3.13942 D67 -0.00662 0.00007 -0.00110 0.00097 -0.00012 -0.00675 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.110471 0.001800 NO RMS Displacement 0.029110 0.001200 NO Predicted change in Energy=-2.836484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032886 -0.398683 -0.457436 2 6 0 -0.003774 -0.766360 1.028783 3 6 0 0.991979 -0.221171 1.994444 4 6 0 0.712476 -0.398747 3.359100 5 6 0 1.584920 0.096645 4.323451 6 6 0 2.745487 0.773869 3.937266 7 6 0 3.028510 0.946106 2.580997 8 6 0 2.157695 0.457504 1.606520 9 1 0 2.392780 0.574259 0.556383 10 1 0 3.934789 1.465383 2.278244 11 1 0 3.428911 1.159237 4.690468 12 1 0 1.358943 -0.038594 5.378500 13 1 0 -0.193516 -0.928930 3.638747 14 8 0 -0.959083 -1.445555 1.415044 15 6 0 -0.464141 1.028733 -0.606244 16 6 0 0.379835 2.058364 -1.033570 17 6 0 -0.110746 3.360504 -1.153947 18 6 0 -1.439879 3.643923 -0.835104 19 6 0 -2.283005 2.616759 -0.401496 20 6 0 -1.797490 1.314871 -0.285397 21 1 0 -2.449544 0.513604 0.059102 22 1 0 -3.319484 2.831983 -0.152847 23 1 0 -1.818993 4.658791 -0.927038 24 1 0 0.550813 4.157252 -1.486205 25 1 0 1.414329 1.839661 -1.282415 26 8 0 1.340145 -0.616731 -0.987970 27 1 0 1.269650 -0.501458 -1.953120 28 1 0 -0.686345 -1.084249 -0.926140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531463 0.000000 3 C 2.638766 1.490388 0.000000 4 C 3.876570 2.465467 1.404258 0.000000 5 C 5.050846 3.758133 2.424223 1.391598 0.000000 6 C 5.295894 4.288358 2.799902 2.417114 1.398101 7 C 4.473735 3.812697 2.419512 2.788923 2.416958 8 C 3.083469 2.550210 1.403559 2.427625 2.800001 9 H 2.746551 2.786376 2.159391 3.409602 3.882210 10 H 5.116985 4.696179 3.403694 3.876407 3.402675 11 H 6.360897 5.375796 3.887506 3.402774 2.159654 12 H 5.995519 4.615916 3.408787 2.150723 1.087421 13 H 4.136561 2.621897 2.147103 1.086332 2.164129 14 O 2.363499 1.234147 2.375177 2.769344 4.160428 15 C 1.518781 2.471358 3.232047 4.375624 5.419348 16 C 2.547427 3.518455 3.839254 5.044165 5.830801 17 C 3.825865 4.669771 4.894565 5.931042 6.597723 18 C 4.319066 4.998707 5.372079 6.210247 6.952933 19 C 3.802547 4.322740 4.951757 5.675232 6.605825 20 C 2.513194 3.045654 3.916407 4.745395 5.845190 21 H 2.694724 2.925813 4.016158 4.660552 5.885187 22 H 4.665658 5.033712 5.702748 6.247247 7.181399 23 H 5.406295 6.045868 6.344341 7.096338 7.743864 24 H 4.699272 5.556500 5.610716 6.652837 7.163100 25 H 2.756658 3.760851 3.893998 5.200648 5.873069 26 O 1.427563 2.428127 3.028611 4.397557 5.364701 27 H 1.943507 3.253233 3.967231 5.342347 6.312881 28 H 1.098625 2.094918 3.477281 4.559593 5.840493 6 7 8 9 10 6 C 0.000000 7 C 1.396150 0.000000 8 C 2.424452 1.395227 0.000000 9 H 3.405087 2.154410 1.082443 0.000000 10 H 2.155223 1.087496 2.150603 2.477236 0.000000 11 H 1.087607 2.157687 3.408688 4.301909 2.483639 12 H 2.158646 3.403397 3.887410 4.969630 4.302152 13 H 3.409747 3.875055 3.402989 4.295284 4.962519 14 O 5.001128 4.793787 3.656857 4.006486 5.759223 15 C 5.568676 4.729053 3.478024 3.117731 5.278401 16 C 5.652915 4.617109 3.562810 2.963522 4.894633 17 C 6.385077 5.443717 4.603631 4.117770 5.633629 18 C 6.966349 6.238146 5.390486 5.103758 6.582251 19 C 6.892520 6.316528 5.330508 5.191560 6.867869 20 C 6.225930 5.625165 4.467428 4.337679 6.281236 21 H 6.488162 6.046164 4.860484 4.868169 6.825700 22 H 7.599259 7.164319 6.223586 6.183064 7.771890 23 H 7.719362 7.041919 6.315360 6.051691 7.319678 24 H 6.758544 5.743916 5.082829 4.516951 5.733108 25 H 5.491172 4.281352 3.287689 2.437168 4.378481 26 O 5.307232 4.246241 2.924679 2.216196 4.662138 27 H 6.204934 5.074174 3.792000 2.952320 5.373627 28 H 6.235607 5.497499 4.108519 3.798622 6.174429 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 4.311442 2.495910 0.000000 14 O 6.063648 4.802267 2.407872 0.000000 15 C 6.574803 6.346652 4.682482 3.233060 0.000000 16 C 6.547511 6.816930 5.575231 4.479494 1.398229 17 C 7.178575 7.509109 6.432419 5.515215 2.421161 18 C 7.772434 7.746174 6.517649 5.585438 2.800653 19 C 7.789637 7.329600 5.767273 4.642734 2.423223 20 C 7.217944 6.623796 4.796487 3.348788 1.400942 21 H 7.511499 6.565477 4.470394 2.810401 2.156356 22 H 8.473288 7.792541 6.188080 5.130995 3.407384 23 H 8.446522 8.480832 7.396702 6.594531 3.887911 24 H 7.444651 8.085937 7.258678 6.487563 3.404716 25 H 6.340099 6.920889 5.870954 4.868472 2.154870 26 O 6.305685 6.392694 4.884270 3.427517 2.471581 27 H 7.180360 7.346759 5.795909 4.147662 2.676115 28 H 7.315383 6.710073 4.594039 2.384548 2.148581 16 17 18 19 20 16 C 0.000000 17 C 1.396685 0.000000 18 C 2.421723 1.395916 0.000000 19 C 2.793213 2.416205 1.397835 0.000000 20 C 2.419358 2.790000 2.419617 1.394315 0.000000 21 H 3.403763 3.878957 3.408508 2.159432 1.088983 22 H 3.880609 3.402578 2.158156 1.087400 2.153059 23 H 3.407112 2.157578 1.087261 2.159028 3.404992 24 H 2.153936 1.087595 2.156454 3.402975 3.877576 25 H 1.086247 2.157620 3.406164 3.879456 3.403709 26 O 2.842606 4.236866 5.089703 4.891484 3.750927 27 H 2.861823 4.178387 5.076976 4.975155 3.935442 28 H 3.320286 4.487654 4.788707 4.064730 2.720473 21 22 23 24 25 21 H 0.000000 22 H 2.485277 0.000000 23 H 4.307279 2.487584 0.000000 24 H 4.966517 4.302718 2.485999 0.000000 25 H 4.299723 4.966852 4.304435 2.481616 0.000000 26 O 4.090936 5.856894 6.149390 4.864380 2.475089 27 H 4.348770 5.950879 6.100880 4.736909 2.439593 28 H 2.575405 4.782079 5.853666 5.414570 3.617875 26 27 28 26 O 0.000000 27 H 0.974562 0.000000 28 H 2.080638 2.284787 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.703340 -1.382687 -0.907058 2 6 0 0.532061 -1.489460 -0.008302 3 6 0 1.559911 -0.411297 0.040142 4 6 0 2.498905 -0.478963 1.082088 5 6 0 3.480351 0.499821 1.205745 6 6 0 3.536175 1.556100 0.291499 7 6 0 2.607452 1.621966 -0.748870 8 6 0 1.616590 0.648297 -0.878567 9 1 0 0.912681 0.691850 -1.699724 10 1 0 2.654027 2.438209 -1.465966 11 1 0 4.304423 2.320106 0.386251 12 1 0 4.200228 0.444870 2.018913 13 1 0 2.439690 -1.308295 1.781243 14 8 0 0.586206 -2.455292 0.758090 15 6 0 -1.655154 -0.373602 -0.288596 16 6 0 -1.940664 0.844053 -0.913771 17 6 0 -2.817263 1.750293 -0.312913 18 6 0 -3.401024 1.452777 0.919681 19 6 0 -3.111382 0.238660 1.548942 20 6 0 -2.240763 -0.670305 0.949009 21 1 0 -2.007163 -1.613894 1.439882 22 1 0 -3.564261 0.001560 2.508693 23 1 0 -4.081107 2.160838 1.386880 24 1 0 -3.034871 2.696095 -0.803800 25 1 0 -1.487581 1.077171 -1.873096 26 8 0 -0.315202 -1.070694 -2.244947 27 1 0 -1.117696 -1.152332 -2.791856 28 1 0 -1.157538 -2.382214 -0.866745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8443208 0.3712334 0.3441605 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.8537814110 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006477 -0.001954 -0.003060 Ang= -0.85 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) = -686.857978796 A.U. after 13 cycles NFock= 13 Conv=0.48D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1162402288 words. Actual scratch disk usage= 1146589680 words. GetIJB would need an additional 55144832 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054855012D+00 E2= -0.2891112794D+00 alpha-beta T2 = 0.5398800435D+00 E2= -0.1550899754D+01 beta-beta T2 = 0.1054855012D+00 E2= -0.2891112794D+00 ANorm= 0.1323197282D+01 E2 = -0.2129122313D+01 EUMP2 = -0.68898710110928D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=7.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-04 Max=1.42D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=7.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.97D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.48D-06 Max=6.54D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=3.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.34D-07 Max=7.59D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=3.66D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.71D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.99D-08 Max=5.84D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.17D-09 Max=3.11D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=1.93D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.15D-10 Max=7.87D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.16D-10 Max=3.42D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.48D-11 Max=1.66D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.72D-11 Max=5.29D-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 -0.000034199 -0.000279952 0.000179512 2 6 -0.000442354 0.000142089 0.000055793 3 6 0.000586113 -0.000332501 -0.000092444 4 6 0.000009547 -0.000212083 0.000072918 5 6 -0.000049837 0.000138312 0.000077766 6 6 0.000045592 -0.000049825 0.000061275 7 6 0.000019453 -0.000106488 -0.000005024 8 6 -0.000096899 0.000559323 0.000073657 9 1 0.000135545 -0.000083591 0.000140792 10 1 -0.000041661 0.000073825 -0.000009251 11 1 -0.000030726 0.000065651 0.000015852 12 1 0.000061102 -0.000120200 0.000010787 13 1 -0.000005254 0.000072968 0.000002130 14 8 -0.000181373 0.000264698 -0.000041397 15 6 0.000810132 -0.000200382 -0.000438624 16 6 -0.000272275 -0.000405441 -0.000239472 17 6 -0.000223626 0.000163754 0.000319129 18 6 0.000114731 0.000027267 -0.000060118 19 6 0.000168256 0.000100354 -0.000088606 20 6 -0.000453741 0.000150479 0.000545784 21 1 -0.000035468 0.000001856 -0.000205895 22 1 -0.000041697 -0.000138956 0.000086124 23 1 0.000020170 0.000001002 0.000013563 24 1 -0.000014336 -0.000043196 -0.000204973 25 1 0.000185752 0.000021663 0.000164174 26 8 -0.000367824 0.000338866 -0.000098725 27 1 0.000092357 -0.000068360 -0.000086559 28 1 0.000042517 -0.000081133 -0.000248166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810132 RMS 0.000215148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000780271 RMS 0.000168798 Search for a local minimum. Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -4.08D-05 DEPred=-2.84D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.7557D+00 3.6690D-01 Trust test= 1.44D+00 RLast= 1.22D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00117 0.00438 0.01045 0.01748 0.02003 Eigenvalues --- 0.02460 0.02582 0.02736 0.02807 0.02816 Eigenvalues --- 0.02833 0.02837 0.02849 0.02854 0.02855 Eigenvalues --- 0.02858 0.02862 0.02867 0.02882 0.02897 Eigenvalues --- 0.02934 0.03403 0.03615 0.06422 0.07356 Eigenvalues --- 0.08148 0.13743 0.15974 0.15992 0.16000 Eigenvalues --- 0.16000 0.16014 0.16020 0.16024 0.16056 Eigenvalues --- 0.16163 0.17038 0.19598 0.21820 0.22001 Eigenvalues --- 0.22028 0.22124 0.22388 0.23636 0.23856 Eigenvalues --- 0.25173 0.26031 0.29297 0.30479 0.32070 Eigenvalues --- 0.32621 0.33165 0.33224 0.33237 0.33249 Eigenvalues --- 0.33254 0.33290 0.33354 0.33528 0.33581 Eigenvalues --- 0.34796 0.43822 0.44307 0.49879 0.50179 Eigenvalues --- 0.50455 0.50689 0.51856 0.55522 0.56160 Eigenvalues --- 0.56472 0.56577 0.56619 0.56690 0.56933 Eigenvalues --- 0.61166 0.70429 0.98589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.23800434D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09660 -1.08686 -0.25773 0.29277 -0.04478 Iteration 1 RMS(Cart)= 0.04630067 RMS(Int)= 0.00062562 Iteration 2 RMS(Cart)= 0.00093396 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89405 0.00025 0.00066 -0.00015 0.00051 2.89455 R2 2.87008 -0.00038 -0.00136 0.00016 -0.00120 2.86888 R3 2.69770 -0.00022 0.00117 0.00022 0.00140 2.69910 R4 2.07610 0.00013 0.00031 0.00001 0.00032 2.07642 R5 2.81643 0.00065 0.00016 0.00021 0.00037 2.81680 R6 2.33220 -0.00002 -0.00018 0.00010 -0.00007 2.33213 R7 2.65366 0.00020 -0.00018 0.00009 -0.00009 2.65357 R8 2.65234 0.00022 0.00024 -0.00005 0.00018 2.65253 R9 2.62974 0.00006 0.00007 0.00008 0.00014 2.62988 R10 2.05287 -0.00003 0.00002 -0.00010 -0.00008 2.05279 R11 2.64203 -0.00005 0.00008 -0.00001 0.00007 2.64210 R12 2.05493 0.00001 0.00001 0.00002 0.00002 2.05495 R13 2.63834 0.00004 0.00019 0.00004 0.00023 2.63857 R14 2.05528 0.00001 0.00003 0.00000 0.00003 2.05531 R15 2.63660 0.00005 -0.00006 -0.00001 -0.00007 2.63653 R16 2.05507 0.00000 -0.00003 -0.00001 -0.00003 2.05504 R17 2.04552 -0.00012 0.00004 -0.00004 0.00000 2.04552 R18 2.64227 -0.00029 0.00002 -0.00029 -0.00027 2.64200 R19 2.64740 0.00044 0.00014 0.00034 0.00048 2.64787 R20 2.63935 0.00017 -0.00028 0.00019 -0.00009 2.63926 R21 2.05271 0.00013 0.00003 0.00004 0.00007 2.05278 R22 2.63790 -0.00012 0.00010 -0.00006 0.00005 2.63794 R23 2.05526 0.00002 0.00007 0.00001 0.00008 2.05534 R24 2.64153 0.00001 -0.00054 0.00005 -0.00049 2.64103 R25 2.05463 -0.00001 0.00004 -0.00002 0.00002 2.05465 R26 2.63487 -0.00008 0.00067 -0.00010 0.00057 2.63545 R27 2.05489 0.00003 -0.00001 0.00003 0.00002 2.05490 R28 2.05788 -0.00005 0.00001 -0.00003 -0.00002 2.05786 R29 1.84166 0.00007 -0.00025 -0.00030 -0.00055 1.84110 A1 1.88903 -0.00007 0.00752 0.00121 0.00874 1.89777 A2 1.92400 0.00036 -0.00619 -0.00069 -0.00690 1.91710 A3 1.82196 -0.00001 -0.00190 0.00068 -0.00124 1.82072 A4 1.98976 -0.00030 0.00020 0.00004 0.00026 1.99002 A5 1.90757 0.00011 -0.00054 0.00032 -0.00023 1.90734 A6 1.92371 -0.00007 0.00085 -0.00146 -0.00063 1.92308 A7 2.12347 0.00078 -0.00069 -0.00108 -0.00178 2.12170 A8 2.04248 -0.00047 0.00056 0.00075 0.00130 2.04378 A9 2.11261 -0.00030 0.00057 0.00061 0.00117 2.11378 A10 2.03802 -0.00053 0.00132 0.00029 0.00161 2.03964 A11 2.15640 0.00074 -0.00153 -0.00021 -0.00174 2.15466 A12 2.08869 -0.00021 0.00024 -0.00011 0.00013 2.08882 A13 2.09860 0.00015 -0.00019 0.00008 -0.00011 2.09849 A14 2.06903 -0.00006 0.00008 -0.00006 0.00002 2.06905 A15 2.11555 -0.00008 0.00012 -0.00002 0.00009 2.11564 A16 2.09606 -0.00002 0.00002 -0.00004 -0.00002 2.09604 A17 2.09185 0.00000 0.00003 0.00004 0.00006 2.09191 A18 2.09525 0.00001 -0.00003 0.00001 -0.00003 2.09522 A19 2.09020 -0.00003 0.00017 -0.00003 0.00014 2.09034 A20 2.09665 0.00001 -0.00022 0.00006 -0.00017 2.09649 A21 2.09631 0.00002 0.00007 -0.00002 0.00004 2.09635 A22 2.10454 0.00010 -0.00021 0.00003 -0.00018 2.10436 A23 2.09242 -0.00004 0.00010 -0.00003 0.00008 2.09249 A24 2.08623 -0.00006 0.00010 0.00000 0.00010 2.08633 A25 2.08825 0.00001 -0.00001 0.00007 0.00005 2.08830 A26 2.09517 0.00010 0.00056 0.00037 0.00094 2.09611 A27 2.09933 -0.00012 -0.00046 -0.00042 -0.00089 2.09844 A28 2.12292 0.00002 0.00066 0.00067 0.00133 2.12425 A29 2.07257 0.00000 -0.00026 -0.00057 -0.00083 2.07175 A30 2.08756 -0.00002 -0.00035 -0.00010 -0.00045 2.08711 A31 2.09539 -0.00002 -0.00001 0.00003 0.00002 2.09541 A32 2.09047 0.00002 -0.00100 -0.00013 -0.00112 2.08935 A33 2.09726 0.00000 0.00095 0.00011 0.00107 2.09833 A34 2.09907 0.00009 0.00039 0.00014 0.00053 2.09960 A35 2.08939 -0.00008 0.00025 -0.00023 0.00002 2.08941 A36 2.09465 -0.00001 -0.00065 0.00011 -0.00054 2.09411 A37 2.08974 -0.00004 -0.00010 -0.00020 -0.00030 2.08944 A38 2.09695 0.00001 -0.00007 0.00006 -0.00001 2.09694 A39 2.09649 0.00003 0.00017 0.00014 0.00031 2.09679 A40 2.09661 0.00004 -0.00024 0.00014 -0.00010 2.09651 A41 2.09487 0.00014 0.00182 0.00009 0.00191 2.09678 A42 2.09171 -0.00019 -0.00158 -0.00023 -0.00181 2.08990 A43 2.09792 -0.00005 0.00032 -0.00001 0.00031 2.09823 A44 2.08524 0.00004 0.00057 -0.00001 0.00056 2.08580 A45 2.10002 0.00001 -0.00090 0.00003 -0.00087 2.09915 A46 1.85849 0.00021 0.00151 0.00094 0.00245 1.86094 D1 -1.28754 0.00008 -0.00297 -0.00034 -0.00329 -1.29084 D2 1.75192 0.00008 0.00191 0.00274 0.00466 1.75658 D3 0.89947 -0.00010 -0.00166 0.00008 -0.00160 0.89787 D4 -2.34425 -0.00010 0.00322 0.00316 0.00636 -2.33790 D5 2.96511 -0.00001 -0.00479 -0.00159 -0.00636 2.95875 D6 -0.27861 -0.00001 0.00009 0.00149 0.00159 -0.27702 D7 1.98266 0.00012 0.02306 0.01774 0.04080 2.02346 D8 -1.14163 0.00017 0.01898 0.01724 0.03622 -1.10541 D9 -0.16498 -0.00008 0.02530 0.01770 0.04300 -0.12198 D10 2.99391 -0.00003 0.02122 0.01720 0.03842 3.03233 D11 -2.32629 0.00014 0.02446 0.01934 0.04381 -2.28248 D12 0.83260 0.00019 0.02039 0.01884 0.03923 0.87183 D13 2.99158 0.00003 -0.05294 -0.02109 -0.07403 2.91755 D14 -1.16312 0.00000 -0.04764 -0.02000 -0.06764 -1.23076 D15 0.98946 -0.00013 -0.04755 -0.02068 -0.06823 0.92123 D16 2.92266 0.00023 0.02662 0.01787 0.04448 2.96715 D17 -0.20578 0.00033 0.02360 0.02030 0.04390 -0.16188 D18 -0.11272 0.00023 0.02155 0.01467 0.03622 -0.07651 D19 3.04202 0.00034 0.01854 0.01710 0.03563 3.07765 D20 -3.12746 0.00006 -0.00036 0.00143 0.00109 -3.12637 D21 0.01531 0.00005 -0.00292 0.00099 -0.00192 0.01339 D22 0.00152 -0.00003 0.00253 -0.00090 0.00163 0.00315 D23 -3.13890 -0.00005 -0.00003 -0.00134 -0.00138 -3.14027 D24 3.13066 -0.00010 0.00009 -0.00224 -0.00214 3.12853 D25 -0.04258 -0.00013 0.00342 -0.00152 0.00191 -0.04067 D26 0.00258 0.00002 -0.00300 0.00025 -0.00275 -0.00016 D27 3.11253 -0.00002 0.00033 0.00097 0.00130 3.11383 D28 -0.00042 0.00003 -0.00214 0.00063 -0.00150 -0.00192 D29 3.13445 0.00006 -0.00001 0.00143 0.00142 3.13588 D30 3.13996 0.00005 0.00050 0.00109 0.00159 3.14155 D31 -0.00835 0.00007 0.00262 0.00189 0.00451 -0.00384 D32 -0.00478 -0.00002 0.00221 0.00029 0.00249 -0.00229 D33 -3.13909 -0.00004 -0.00025 -0.00073 -0.00099 -3.14008 D34 -3.13964 -0.00004 0.00008 -0.00052 -0.00044 -3.14008 D35 0.00923 -0.00007 -0.00238 -0.00154 -0.00392 0.00531 D36 0.00896 0.00000 -0.00271 -0.00094 -0.00365 0.00531 D37 -3.13282 -0.00004 -0.00056 -0.00090 -0.00147 -3.13429 D38 -3.13992 0.00003 -0.00025 0.00008 -0.00017 -3.14008 D39 0.00149 -0.00001 0.00190 0.00012 0.00202 0.00351 D40 -0.00784 0.00000 0.00311 0.00066 0.00378 -0.00407 D41 -3.11771 0.00003 -0.00025 -0.00007 -0.00031 -3.11802 D42 3.13393 0.00004 0.00097 0.00063 0.00160 3.13553 D43 0.02406 0.00007 -0.00239 -0.00011 -0.00249 0.02158 D44 -3.13729 0.00004 -0.00156 -0.00052 -0.00208 -3.13937 D45 0.01674 -0.00004 0.00186 -0.00184 0.00002 0.01676 D46 -0.01314 -0.00001 0.00256 -0.00002 0.00254 -0.01061 D47 3.14089 -0.00009 0.00598 -0.00134 0.00464 -3.13766 D48 3.13339 -0.00005 0.00062 0.00070 0.00132 3.13471 D49 -0.00366 -0.00013 0.00091 -0.00077 0.00013 -0.00354 D50 0.00874 0.00000 -0.00338 0.00020 -0.00318 0.00556 D51 -3.12832 -0.00008 -0.00310 -0.00127 -0.00437 -3.13269 D52 0.01218 0.00001 -0.00055 0.00004 -0.00051 0.01167 D53 3.14089 0.00008 -0.00039 0.00097 0.00058 3.14147 D54 3.14128 0.00009 -0.00400 0.00137 -0.00263 3.13865 D55 -0.01319 0.00016 -0.00384 0.00229 -0.00155 -0.01474 D56 -0.00668 0.00000 -0.00065 -0.00024 -0.00089 -0.00757 D57 3.13878 0.00001 0.00050 -0.00026 0.00024 3.13901 D58 -3.13535 -0.00007 -0.00081 -0.00117 -0.00198 -3.13734 D59 0.01011 -0.00006 0.00033 -0.00119 -0.00086 0.00925 D60 0.00225 -0.00001 -0.00018 0.00043 0.00025 0.00249 D61 -3.14049 0.00000 0.00079 -0.00038 0.00042 -3.14007 D62 3.13997 -0.00002 -0.00132 0.00044 -0.00088 3.13909 D63 -0.00276 -0.00001 -0.00035 -0.00036 -0.00071 -0.00347 D64 -0.00331 0.00001 0.00220 -0.00041 0.00179 -0.00152 D65 3.13371 0.00009 0.00192 0.00108 0.00300 3.13670 D66 3.13942 0.00000 0.00122 0.00039 0.00162 3.14104 D67 -0.00675 0.00008 0.00094 0.00188 0.00282 -0.00392 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.177597 0.001800 NO RMS Displacement 0.046372 0.001200 NO Predicted change in Energy=-2.725672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034732 -0.388126 -0.449887 2 6 0 -0.010713 -0.760167 1.035281 3 6 0 0.983525 -0.220143 2.005700 4 6 0 0.728269 -0.446570 3.367823 5 6 0 1.601110 0.042560 4.335117 6 6 0 2.738723 0.760544 3.954161 7 6 0 2.997164 0.982534 2.600090 8 6 0 2.126354 0.499369 1.622954 9 1 0 2.343344 0.655726 0.574073 10 1 0 3.885000 1.534851 2.301255 11 1 0 3.421892 1.141789 4.709712 12 1 0 1.394676 -0.131773 5.388447 13 1 0 -0.160808 -1.006651 3.643282 14 8 0 -0.965315 -1.444222 1.414525 15 6 0 -0.458651 1.038602 -0.610466 16 6 0 0.376278 2.056281 -1.081484 17 6 0 -0.113026 3.357742 -1.213313 18 6 0 -1.431685 3.653186 -0.863310 19 6 0 -2.266265 2.638066 -0.387679 20 6 0 -1.782415 1.336258 -0.260616 21 1 0 -2.429212 0.544324 0.114022 22 1 0 -3.295048 2.860288 -0.114400 23 1 0 -1.809312 4.667723 -0.964675 24 1 0 0.541427 4.145178 -1.580185 25 1 0 1.401812 1.827130 -1.356778 26 8 0 1.348021 -0.610649 -0.965450 27 1 0 1.278373 -0.562083 -1.936013 28 1 0 -0.680100 -1.074797 -0.924064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531732 0.000000 3 C 2.637865 1.490586 0.000000 4 C 3.880634 2.466817 1.404209 0.000000 5 C 5.053246 3.759157 2.424171 1.391674 0.000000 6 C 5.294020 4.288568 2.799815 2.417197 1.398138 7 C 4.467334 3.812212 2.419602 2.789200 2.417195 8 C 3.075581 2.549283 1.403656 2.427758 2.800068 9 H 2.732729 2.785507 2.160048 3.410068 3.882310 10 H 5.107953 4.695356 3.403808 3.876667 3.402892 11 H 6.358848 5.376026 3.887438 3.402816 2.159600 12 H 6.000108 4.617363 3.408787 2.150841 1.087433 13 H 4.144254 2.623919 2.147037 1.086290 2.164217 14 O 2.364628 1.234108 2.376097 2.771084 4.162561 15 C 1.518145 2.478851 3.241702 4.409229 5.449174 16 C 2.547685 3.544410 3.883498 5.117079 5.907186 17 C 3.825726 4.692954 4.936165 6.013932 6.686835 18 C 4.318970 5.010139 5.391394 6.275020 7.018411 19 C 3.802144 4.319759 4.945579 5.708416 6.633102 20 C 2.512240 3.035338 3.899871 4.758948 5.851723 21 H 2.694156 2.898199 3.976133 4.640989 5.857722 22 H 4.663924 5.021586 5.682435 6.264844 7.190977 23 H 5.406210 6.057786 6.365084 7.166997 7.817346 24 H 4.699486 5.586407 5.666573 6.752914 7.276345 25 H 2.756578 3.796220 3.958857 5.286325 5.968423 26 O 1.428303 2.423105 3.018789 4.380442 5.346657 27 H 1.945630 3.244930 3.967488 5.333539 6.308472 28 H 1.098793 2.094303 3.475860 4.560534 5.840496 6 7 8 9 10 6 C 0.000000 7 C 1.396273 0.000000 8 C 2.424404 1.395190 0.000000 9 H 3.404748 2.153841 1.082443 0.000000 10 H 2.155365 1.087478 2.150616 2.476433 0.000000 11 H 1.087623 2.157837 3.408694 4.301515 2.483874 12 H 2.158673 3.403613 3.887496 4.969740 4.302336 13 H 3.409825 3.875293 3.403077 4.295849 4.962744 14 O 5.003063 4.795409 3.657787 4.007912 5.760791 15 C 5.579994 4.717358 3.458495 3.066089 5.252779 16 C 5.711199 4.644993 3.577810 2.927759 4.901626 17 C 6.448309 5.464150 4.607551 4.065636 5.626662 18 C 6.997692 6.224324 5.365418 5.030077 6.539797 19 C 6.886695 6.274650 5.283160 5.109123 6.803345 20 C 6.207776 5.581499 4.418902 4.264002 6.222717 21 H 6.442125 5.984824 4.799175 4.795972 6.755324 22 H 7.574200 7.105374 6.163111 6.093074 7.690595 23 H 7.755360 7.027828 6.289711 5.975651 7.273676 24 H 6.849295 5.788580 5.105294 4.479287 5.749684 25 H 5.579517 4.349172 3.341663 2.446805 4.430898 26 O 5.293090 4.239220 2.921948 2.228117 4.659485 27 H 6.210967 5.090807 3.809461 2.986261 5.398710 28 H 6.233291 5.493136 4.103838 3.792141 6.168718 11 12 13 14 15 11 H 0.000000 12 H 2.488423 0.000000 13 H 4.311474 2.496105 0.000000 14 O 6.065748 4.804595 2.409576 0.000000 15 C 6.585860 6.386826 4.729285 3.243718 0.000000 16 C 6.606815 6.905412 5.656273 4.503716 1.398084 17 C 7.244882 7.617946 6.529680 5.539926 2.421011 18 C 7.805311 7.835731 6.605950 5.602642 2.801209 19 C 7.783146 7.378219 5.827997 4.648170 2.423920 20 C 7.199082 6.645369 4.833141 3.347360 1.401194 21 H 7.464098 6.549716 4.472903 2.790809 2.156920 22 H 8.446453 7.824784 6.236734 5.127774 3.407311 23 H 8.485067 8.582706 7.493286 6.612774 3.888479 24 H 7.541898 8.220838 7.370149 6.517665 3.404604 25 H 6.430608 7.023917 5.955896 4.897464 2.154085 26 O 6.291220 6.372088 4.865573 3.422083 2.471863 27 H 7.187733 7.338011 5.779050 4.127761 2.708601 28 H 7.312936 6.711318 4.597278 2.384706 2.147984 16 17 18 19 20 16 C 0.000000 17 C 1.396638 0.000000 18 C 2.422072 1.395940 0.000000 19 C 2.793363 2.415790 1.397575 0.000000 20 C 2.419135 2.789424 2.419587 1.394618 0.000000 21 H 3.403825 3.878383 3.408117 2.159169 1.088972 22 H 3.880762 3.402989 2.159091 1.087409 2.152232 23 H 3.407356 2.157604 1.087273 2.158990 3.405154 24 H 2.153942 1.087640 2.156186 3.402440 3.877053 25 H 1.086286 2.158261 3.406860 3.879634 3.403209 26 O 2.840821 4.236062 5.090922 4.893980 3.753248 27 H 2.898245 4.221767 5.124802 5.020234 3.972289 28 H 3.308227 4.478017 4.787733 4.072957 2.732846 21 22 23 24 25 21 H 0.000000 22 H 2.483050 0.000000 23 H 4.307004 2.489417 0.000000 24 H 4.966003 4.303256 2.485534 0.000000 25 H 4.299488 4.967033 4.305116 2.482644 0.000000 26 O 4.094718 5.859162 6.150606 4.862755 2.469575 27 H 4.378695 5.995588 6.150460 4.777867 2.461522 28 H 2.599725 4.793579 5.852631 5.400996 3.597608 26 27 28 26 O 0.000000 27 H 0.974270 0.000000 28 H 2.080966 2.263302 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.694832 -1.365721 -0.918471 2 6 0 0.544893 -1.482700 -0.026505 3 6 0 1.567742 -0.400111 0.033732 4 6 0 2.546213 -0.506696 1.035250 5 6 0 3.524276 0.474570 1.166655 6 6 0 3.538215 1.571096 0.299345 7 6 0 2.569249 1.676533 -0.700439 8 6 0 1.582436 0.699898 -0.838056 9 1 0 0.847030 0.775788 -1.628690 10 1 0 2.582282 2.525073 -1.380452 11 1 0 4.303239 2.337500 0.400770 12 1 0 4.275895 0.388605 1.947802 13 1 0 2.518236 -1.366178 1.698978 14 8 0 0.611232 -2.464770 0.717913 15 6 0 -1.657921 -0.376256 -0.287452 16 6 0 -1.992266 0.826848 -0.916255 17 6 0 -2.880311 1.713435 -0.303119 18 6 0 -3.427802 1.411343 0.944937 19 6 0 -3.090876 0.211343 1.577154 20 6 0 -2.209099 -0.678818 0.964747 21 1 0 -1.941334 -1.612437 1.457207 22 1 0 -3.514456 -0.031522 2.548778 23 1 0 -4.117034 2.104456 1.421083 24 1 0 -3.136428 2.647891 -0.797243 25 1 0 -1.569044 1.061851 -1.888712 26 8 0 -0.303892 -1.028030 -2.250079 27 1 0 -1.086034 -1.167407 -2.814020 28 1 0 -1.140584 -2.369814 -0.897310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8497955 0.3691220 0.3419609 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.3144004051 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.007927 -0.003052 -0.004307 Ang= -1.09 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) = -686.858136181 A.U. after 14 cycles NFock= 14 Conv=0.29D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1160798544 words. Actual scratch disk usage= 1144886096 words. GetIJB would need an additional 55143076 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054687781D+00 E2= -0.2890809610D+00 alpha-beta T2 = 0.5398531490D+00 E2= -0.1550853509D+01 beta-beta T2 = 0.1054687781D+00 E2= -0.2890809610D+00 ANorm= 0.1323174480D+01 E2 = -0.2129015431D+01 EUMP2 = -0.68898715161209D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=7.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.20D-03 Max=1.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-04 Max=7.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.97D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-06 Max=6.67D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-07 Max=7.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.73D-07 Max=3.46D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.63D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.92D-08 Max=5.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.83D-09 Max=3.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.21D-09 Max=9.14D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-09 Max=2.04D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.09D-10 Max=7.18D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.12D-10 Max=3.21D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.33D-11 Max=1.57D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.67D-11 Max=5.16D-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 0.000438365 -0.001108925 -0.000032923 2 6 -0.000570562 0.000741630 0.000093955 3 6 0.000687817 -0.000535747 -0.000275613 4 6 -0.000049104 -0.000059333 0.000044395 5 6 -0.000002845 0.000009899 0.000015857 6 6 -0.000039066 0.000060599 0.000014936 7 6 0.000031504 -0.000202820 0.000038880 8 6 -0.000305640 0.000555754 0.000111709 9 1 0.000083334 -0.000011785 0.000078410 10 1 -0.000047664 0.000078430 -0.000004998 11 1 -0.000008006 0.000030893 -0.000003583 12 1 0.000043161 -0.000087278 -0.000005810 13 1 -0.000027227 0.000016294 0.000005304 14 8 -0.000170975 0.000250013 0.000083206 15 6 0.000383987 0.000158798 -0.000070310 16 6 -0.000275222 -0.000591095 -0.000290143 17 6 -0.000177174 0.000308699 0.000254240 18 6 0.000138602 0.000122190 -0.000098778 19 6 0.000145312 -0.000448163 -0.000038845 20 6 -0.000383706 0.000352682 0.000514489 21 1 0.000005319 -0.000015919 -0.000132633 22 1 -0.000015417 0.000051843 0.000013182 23 1 0.000033273 0.000002453 0.000047409 24 1 -0.000002052 -0.000076567 -0.000186747 25 1 0.000236875 0.000063789 0.000251415 26 8 -0.000308613 0.000189759 -0.000179880 27 1 0.000041537 0.000159256 -0.000109923 28 1 0.000114188 -0.000015351 -0.000137202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108925 RMS 0.000263960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782890 RMS 0.000171822 Search for a local minimum. Step number 20 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 DE= -5.05D-05 DEPred=-2.73D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.7557D+00 5.3214D-01 Trust test= 1.85D+00 RLast= 1.77D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00076 0.00331 0.01043 0.01734 0.01980 Eigenvalues --- 0.02417 0.02565 0.02741 0.02810 0.02814 Eigenvalues --- 0.02827 0.02837 0.02848 0.02853 0.02855 Eigenvalues --- 0.02858 0.02863 0.02866 0.02877 0.02897 Eigenvalues --- 0.02938 0.03265 0.03723 0.06517 0.07296 Eigenvalues --- 0.08386 0.13722 0.15979 0.15995 0.16000 Eigenvalues --- 0.16000 0.16015 0.16021 0.16026 0.16073 Eigenvalues --- 0.16117 0.17040 0.19602 0.21995 0.22001 Eigenvalues --- 0.22010 0.22160 0.23632 0.23735 0.24229 Eigenvalues --- 0.25110 0.28221 0.29779 0.31430 0.32498 Eigenvalues --- 0.32849 0.33163 0.33224 0.33237 0.33249 Eigenvalues --- 0.33255 0.33299 0.33348 0.33525 0.34145 Eigenvalues --- 0.34745 0.44143 0.44223 0.49814 0.50216 Eigenvalues --- 0.50434 0.50664 0.52164 0.55475 0.56029 Eigenvalues --- 0.56480 0.56611 0.56669 0.56813 0.56953 Eigenvalues --- 0.61092 0.66740 0.98604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.40679999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84569 -0.28151 -0.92548 0.34381 0.01749 Iteration 1 RMS(Cart)= 0.07109206 RMS(Int)= 0.00144047 Iteration 2 RMS(Cart)= 0.00226106 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00000 0.00071 -0.00050 0.00021 2.89477 R2 2.86888 -0.00012 -0.00200 0.00061 -0.00139 2.86749 R3 2.69910 -0.00020 0.00136 0.00074 0.00210 2.70120 R4 2.07642 -0.00001 0.00042 -0.00012 0.00030 2.07672 R5 2.81680 0.00020 0.00049 -0.00008 0.00041 2.81721 R6 2.33213 0.00002 -0.00010 -0.00006 -0.00016 2.33197 R7 2.65357 0.00011 -0.00006 -0.00005 -0.00011 2.65346 R8 2.65253 0.00002 0.00025 -0.00011 0.00014 2.65267 R9 2.62988 -0.00002 0.00017 -0.00004 0.00013 2.63002 R10 2.05279 0.00002 -0.00011 0.00007 -0.00004 2.05275 R11 2.64210 -0.00005 0.00009 0.00001 0.00010 2.64219 R12 2.05495 0.00000 0.00003 0.00000 0.00002 2.05497 R13 2.63857 -0.00002 0.00026 0.00002 0.00029 2.63886 R14 2.05531 0.00000 0.00004 0.00000 0.00003 2.05534 R15 2.63653 0.00001 -0.00006 -0.00006 -0.00012 2.63641 R16 2.05504 0.00000 -0.00004 -0.00001 -0.00005 2.05499 R17 2.04552 -0.00006 0.00005 -0.00001 0.00004 2.04556 R18 2.64200 -0.00031 -0.00031 -0.00008 -0.00039 2.64160 R19 2.64787 0.00030 0.00049 0.00021 0.00070 2.64857 R20 2.63926 0.00018 -0.00015 0.00006 -0.00008 2.63918 R21 2.05278 0.00015 0.00022 0.00000 0.00022 2.05300 R22 2.63794 -0.00014 0.00009 -0.00002 0.00007 2.63801 R23 2.05534 0.00001 0.00011 0.00000 0.00010 2.05545 R24 2.64103 0.00016 -0.00055 -0.00003 -0.00058 2.64046 R25 2.05465 -0.00001 0.00002 0.00000 0.00002 2.05467 R26 2.63545 -0.00026 0.00069 -0.00006 0.00063 2.63607 R27 2.05490 0.00003 0.00003 0.00000 0.00003 2.05493 R28 2.05786 -0.00004 0.00001 -0.00011 -0.00010 2.05776 R29 1.84110 0.00011 -0.00046 -0.00028 -0.00074 1.84036 A1 1.89777 -0.00065 0.00949 0.00159 0.01108 1.90885 A2 1.91710 0.00078 -0.00772 -0.00070 -0.00841 1.90869 A3 1.82072 0.00010 -0.00095 -0.00042 -0.00141 1.81931 A4 1.99002 -0.00033 -0.00105 0.00034 -0.00068 1.98935 A5 1.90734 0.00028 0.00008 -0.00049 -0.00043 1.90691 A6 1.92308 -0.00013 0.00030 -0.00037 -0.00008 1.92300 A7 2.12170 0.00049 -0.00165 -0.00046 -0.00215 2.11955 A8 2.04378 -0.00018 0.00115 0.00057 0.00168 2.04545 A9 2.11378 -0.00031 0.00118 0.00041 0.00155 2.11533 A10 2.03964 -0.00051 0.00172 0.00016 0.00189 2.04152 A11 2.15466 0.00059 -0.00185 -0.00025 -0.00210 2.15256 A12 2.08882 -0.00008 0.00013 0.00006 0.00019 2.08901 A13 2.09849 0.00008 -0.00011 -0.00001 -0.00012 2.09837 A14 2.06905 -0.00004 0.00003 -0.00007 -0.00004 2.06901 A15 2.11564 -0.00004 0.00008 0.00008 0.00015 2.11580 A16 2.09604 -0.00003 -0.00003 -0.00003 -0.00006 2.09598 A17 2.09191 0.00000 0.00008 -0.00002 0.00005 2.09197 A18 2.09522 0.00002 -0.00004 0.00006 0.00002 2.09524 A19 2.09034 -0.00002 0.00016 0.00003 0.00018 2.09052 A20 2.09649 0.00002 -0.00019 0.00003 -0.00017 2.09632 A21 2.09635 0.00000 0.00005 -0.00005 -0.00001 2.09634 A22 2.10436 0.00008 -0.00018 -0.00003 -0.00021 2.10415 A23 2.09249 -0.00003 0.00008 0.00007 0.00015 2.09264 A24 2.08633 -0.00005 0.00010 -0.00004 0.00006 2.08639 A25 2.08830 -0.00003 0.00004 0.00001 0.00004 2.08835 A26 2.09611 0.00010 0.00103 0.00056 0.00159 2.09769 A27 2.09844 -0.00007 -0.00096 -0.00055 -0.00151 2.09693 A28 2.12425 -0.00031 0.00098 -0.00027 0.00071 2.12496 A29 2.07175 0.00023 -0.00060 0.00047 -0.00014 2.07161 A30 2.08711 0.00008 -0.00032 -0.00017 -0.00050 2.08661 A31 2.09541 -0.00001 -0.00003 0.00008 0.00005 2.09546 A32 2.08935 0.00004 -0.00131 -0.00031 -0.00162 2.08773 A33 2.09833 -0.00003 0.00131 0.00025 0.00156 2.09989 A34 2.09960 -0.00002 0.00054 0.00008 0.00061 2.10022 A35 2.08941 -0.00006 0.00007 -0.00016 -0.00010 2.08931 A36 2.09411 0.00008 -0.00059 0.00010 -0.00049 2.09362 A37 2.08944 -0.00002 -0.00027 -0.00012 -0.00039 2.08906 A38 2.09694 0.00000 -0.00009 0.00009 0.00001 2.09694 A39 2.09679 0.00003 0.00035 0.00003 0.00038 2.09717 A40 2.09651 0.00008 -0.00009 0.00007 -0.00002 2.09649 A41 2.09678 -0.00009 0.00225 -0.00011 0.00213 2.09891 A42 2.08990 0.00000 -0.00216 0.00004 -0.00211 2.08779 A43 2.09823 -0.00012 0.00019 0.00007 0.00027 2.09849 A44 2.08580 0.00003 0.00075 0.00009 0.00083 2.08664 A45 2.09915 0.00009 -0.00094 -0.00016 -0.00110 2.09805 A46 1.86094 0.00004 0.00242 0.00056 0.00298 1.86393 D1 -1.29084 0.00015 -0.00517 -0.01178 -0.01693 -1.30777 D2 1.75658 0.00017 0.00269 -0.00561 -0.00289 1.75369 D3 0.89787 -0.00019 -0.00515 -0.01074 -0.01592 0.88196 D4 -2.33790 -0.00017 0.00271 -0.00456 -0.00187 -2.33977 D5 2.95875 0.00008 -0.00906 -0.01173 -0.02078 2.93797 D6 -0.27702 0.00010 -0.00119 -0.00555 -0.00674 -0.28376 D7 2.02346 0.00017 0.04078 0.01400 0.05477 2.07824 D8 -1.10541 0.00021 0.03593 0.01145 0.04737 -1.05804 D9 -0.12198 -0.00012 0.04436 0.01347 0.05783 -0.06415 D10 3.03233 -0.00008 0.03950 0.01092 0.05042 3.08276 D11 -2.28248 0.00008 0.04466 0.01408 0.05875 -2.22373 D12 0.87183 0.00012 0.03980 0.01154 0.05134 0.92318 D13 2.91755 0.00042 -0.07836 -0.02149 -0.09986 2.81770 D14 -1.23076 -0.00008 -0.07256 -0.01970 -0.09226 -1.32302 D15 0.92123 -0.00006 -0.07299 -0.02038 -0.09338 0.82784 D16 2.96715 0.00030 0.04716 0.03305 0.08021 3.04736 D17 -0.16188 0.00047 0.04626 0.03623 0.08249 -0.07939 D18 -0.07651 0.00027 0.03899 0.02663 0.06562 -0.01089 D19 3.07765 0.00044 0.03809 0.02981 0.06789 -3.13764 D20 -3.12637 0.00007 0.00102 0.00177 0.00280 -3.12357 D21 0.01339 0.00010 -0.00231 0.00135 -0.00095 0.01243 D22 0.00315 -0.00009 0.00188 -0.00129 0.00059 0.00374 D23 -3.14027 -0.00006 -0.00145 -0.00171 -0.00316 3.13975 D24 3.12853 -0.00011 -0.00212 -0.00302 -0.00514 3.12339 D25 -0.04067 -0.00012 0.00247 -0.00221 0.00027 -0.04040 D26 -0.00016 0.00007 -0.00306 0.00024 -0.00281 -0.00298 D27 3.11383 0.00005 0.00154 0.00105 0.00260 3.11643 D28 -0.00192 0.00007 -0.00175 0.00116 -0.00059 -0.00252 D29 3.13588 0.00007 0.00153 0.00171 0.00324 3.13911 D30 3.14155 0.00004 0.00167 0.00159 0.00326 -3.13837 D31 -0.00384 0.00004 0.00495 0.00214 0.00709 0.00326 D32 -0.00229 -0.00003 0.00280 0.00002 0.00282 0.00053 D33 -3.14008 -0.00004 -0.00112 -0.00076 -0.00188 3.14123 D34 -3.14008 -0.00003 -0.00049 -0.00053 -0.00102 -3.14110 D35 0.00531 -0.00004 -0.00441 -0.00130 -0.00572 -0.00040 D36 0.00531 0.00001 -0.00402 -0.00107 -0.00509 0.00022 D37 -3.13429 -0.00005 -0.00168 -0.00101 -0.00269 -3.13697 D38 -3.14008 0.00002 -0.00009 -0.00030 -0.00039 -3.14047 D39 0.00351 -0.00004 0.00225 -0.00024 0.00201 0.00552 D40 -0.00407 -0.00003 0.00415 0.00093 0.00508 0.00101 D41 -3.11802 -0.00002 -0.00049 0.00010 -0.00038 -3.11840 D42 3.13553 0.00003 0.00182 0.00088 0.00269 3.13822 D43 0.02158 0.00004 -0.00282 0.00004 -0.00277 0.01881 D44 -3.13937 0.00002 -0.00222 -0.00101 -0.00323 3.14059 D45 0.01676 -0.00011 0.00032 -0.00307 -0.00276 0.01400 D46 -0.01061 -0.00002 0.00267 0.00157 0.00424 -0.00636 D47 -3.13766 -0.00015 0.00521 -0.00050 0.00471 -3.13295 D48 3.13471 -0.00001 0.00127 0.00140 0.00266 3.13737 D49 -0.00354 -0.00008 -0.00018 0.00094 0.00075 -0.00278 D50 0.00556 0.00004 -0.00349 -0.00110 -0.00459 0.00098 D51 -3.13269 -0.00004 -0.00494 -0.00156 -0.00650 -3.13918 D52 0.01167 0.00000 -0.00042 -0.00129 -0.00171 0.00997 D53 3.14147 0.00005 0.00075 0.00014 0.00089 -3.14083 D54 3.13865 0.00013 -0.00299 0.00079 -0.00220 3.13645 D55 -0.01474 0.00018 -0.00183 0.00222 0.00039 -0.01435 D56 -0.00757 0.00001 -0.00104 0.00052 -0.00052 -0.00809 D57 3.13901 -0.00001 0.00039 -0.00017 0.00022 3.13923 D58 -3.13734 -0.00004 -0.00221 -0.00091 -0.00312 -3.14046 D59 0.00925 -0.00006 -0.00078 -0.00161 -0.00238 0.00687 D60 0.00249 0.00000 0.00022 -0.00004 0.00018 0.00267 D61 -3.14007 0.00000 0.00055 -0.00006 0.00049 -3.13958 D62 3.13909 0.00002 -0.00121 0.00065 -0.00056 3.13853 D63 -0.00347 0.00001 -0.00088 0.00063 -0.00025 -0.00371 D64 -0.00152 -0.00003 0.00205 0.00033 0.00238 0.00087 D65 3.13670 0.00005 0.00352 0.00080 0.00431 3.14102 D66 3.14104 -0.00002 0.00171 0.00035 0.00207 -3.14008 D67 -0.00392 0.00006 0.00318 0.00082 0.00400 0.00007 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.290573 0.001800 NO RMS Displacement 0.071403 0.001200 NO Predicted change in Energy=-4.253007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034914 -0.370577 -0.433752 2 6 0 -0.026240 -0.742144 1.051086 3 6 0 0.971838 -0.216758 2.025922 4 6 0 0.760888 -0.521814 3.380205 5 6 0 1.638997 -0.047599 4.350256 6 6 0 2.738064 0.733102 3.979457 7 6 0 2.951099 1.035721 2.632964 8 6 0 2.076029 0.565778 1.653276 9 1 0 2.259442 0.786346 0.609515 10 1 0 3.807678 1.639149 2.341933 11 1 0 3.424313 1.104153 4.737313 12 1 0 1.468641 -0.285538 5.397587 13 1 0 -0.100369 -1.127268 3.647864 14 8 0 -0.985505 -1.423605 1.422894 15 6 0 -0.454277 1.054137 -0.616555 16 6 0 0.368518 2.052081 -1.146811 17 6 0 -0.118639 3.351867 -1.300803 18 6 0 -1.423356 3.665939 -0.916326 19 6 0 -2.246724 2.670404 -0.384029 20 6 0 -1.765433 1.369640 -0.234831 21 1 0 -2.405660 0.592793 0.180329 22 1 0 -3.265182 2.904460 -0.083273 23 1 0 -1.798764 4.679369 -1.035544 24 1 0 0.526317 4.123764 -1.714671 25 1 0 1.382363 1.806877 -1.450548 26 8 0 1.357802 -0.598158 -0.925077 27 1 0 1.293454 -0.644099 -1.895742 28 1 0 -0.672057 -1.061049 -0.914517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531844 0.000000 3 C 2.636567 1.490804 0.000000 4 C 3.885380 2.468382 1.404152 0.000000 5 C 5.056099 3.760310 2.424097 1.391745 0.000000 6 C 5.291648 4.288716 2.799658 2.417259 1.398189 7 C 4.459435 3.811521 2.419644 2.789499 2.417495 8 C 3.065714 2.548103 1.403732 2.427907 2.800165 9 H 2.715769 2.784889 2.161099 3.410816 3.882468 10 H 5.096782 4.694228 3.403857 3.876945 3.403183 11 H 6.356318 5.376188 3.887298 3.402844 2.159560 12 H 6.005607 4.619007 3.408763 2.150946 1.087446 13 H 4.153369 2.626228 2.146940 1.086269 2.164356 14 O 2.365852 1.234025 2.377249 2.773839 4.165436 15 C 1.517411 2.488145 3.260623 4.464789 5.501349 16 C 2.547355 3.576908 3.946879 5.222333 6.020010 17 C 3.825173 4.722377 4.999132 6.139284 6.824963 18 C 4.318900 5.025319 5.428546 6.385012 7.134792 19 C 3.802093 4.316895 4.950021 5.779745 6.700733 20 C 2.511807 3.022914 3.888485 4.798790 5.884024 21 H 2.694732 2.863898 3.933074 4.637735 5.844454 22 H 4.662546 5.007517 5.669482 6.320148 7.240290 23 H 5.406152 6.073604 6.404753 7.287178 7.947910 24 H 4.699078 5.624214 5.747230 6.898854 7.444573 25 H 2.755141 3.839251 4.043448 5.398631 6.095431 26 O 1.429415 2.416925 3.000472 4.347136 5.311434 27 H 1.948371 3.230325 3.957967 5.304167 6.283924 28 H 1.098951 2.093412 3.472953 4.559467 5.838312 6 7 8 9 10 6 C 0.000000 7 C 1.396425 0.000000 8 C 2.424335 1.395128 0.000000 9 H 3.404177 2.152887 1.082464 0.000000 10 H 2.155570 1.087453 2.150578 2.474991 0.000000 11 H 1.087641 2.157985 3.408666 4.300772 2.484157 12 H 2.158739 3.403901 3.887611 4.969902 4.302620 13 H 3.409931 3.875564 3.403159 4.296765 4.962999 14 O 5.005233 4.796812 3.658375 4.009382 5.761918 15 C 5.605125 4.707048 3.434105 2.989855 5.221030 16 C 5.799403 4.689287 3.600719 2.874432 4.916266 17 C 6.549796 5.501123 4.615782 3.985785 5.623069 18 C 7.063118 6.217022 5.334749 4.917646 6.487515 19 C 6.902265 6.228306 5.221710 4.984208 6.719386 20 C 6.200556 5.530048 4.355224 4.153646 6.145887 21 H 6.396167 5.908170 4.717609 4.688799 6.661304 22 H 7.567002 7.036496 6.083877 5.957166 7.583402 23 H 7.829818 7.021063 6.258227 5.859256 7.216819 24 H 6.986523 5.858115 5.138476 4.420851 5.778986 25 H 5.698760 4.441924 3.413975 2.460612 4.504797 26 O 5.266102 4.227034 2.918648 2.254945 4.656264 27 H 6.204961 5.106737 3.830373 3.042305 5.430694 28 H 6.228875 5.487106 4.097817 3.785397 6.161458 11 12 13 14 15 11 H 0.000000 12 H 2.488344 0.000000 13 H 4.311557 2.496363 0.000000 14 O 6.068066 4.807932 2.412836 0.000000 15 C 6.611344 6.454630 4.803025 3.252808 0.000000 16 C 6.697714 7.035898 5.772090 4.529586 1.397875 17 C 7.352794 7.785795 6.674750 5.565529 2.420829 18 C 7.875676 7.990200 6.749590 5.618462 2.801872 19 C 7.800125 7.481217 5.940144 4.649360 2.424717 20 C 7.192091 6.702461 4.907374 3.340443 1.401565 21 H 7.417289 6.557549 4.505194 2.761642 2.157720 22 H 8.439698 7.913594 6.339736 5.118360 3.407237 23 H 8.566714 8.758504 7.650875 6.629600 3.889152 24 H 7.690548 8.421052 7.531458 6.550055 3.404414 25 H 6.553855 7.161187 6.066425 4.929451 2.153001 26 O 6.263465 6.331358 4.828873 3.418394 2.471618 27 H 7.182922 7.304238 5.736529 4.100563 2.752251 28 H 7.308320 6.710191 4.598536 2.386039 2.147142 16 17 18 19 20 16 C 0.000000 17 C 1.396596 0.000000 18 C 2.422493 1.395976 0.000000 19 C 2.793501 2.415287 1.397271 0.000000 20 C 2.418921 2.788808 2.419595 1.394951 0.000000 21 H 3.403951 3.877719 3.407610 2.158756 1.088917 22 H 3.880906 3.403422 2.160127 1.087425 2.151252 23 H 3.407658 2.157648 1.087283 2.158953 3.405372 24 H 2.153889 1.087695 2.155965 3.401856 3.876499 25 H 1.086400 2.159265 3.407868 3.879873 3.402612 26 O 2.837537 4.233644 5.090918 4.895798 3.755432 27 H 2.947167 4.279685 5.188135 5.079770 4.021263 28 H 3.290643 4.464226 4.786321 4.084695 2.750581 21 22 23 24 25 21 H 0.000000 22 H 2.480336 0.000000 23 H 4.306597 2.491486 0.000000 24 H 4.965408 4.303908 2.485139 0.000000 25 H 4.299173 4.967273 4.306159 2.484057 0.000000 26 O 4.099261 5.860797 6.150480 4.859153 2.461893 27 H 4.418531 6.054624 6.216194 4.832577 2.492667 28 H 2.634248 4.810459 5.851198 5.381323 3.568329 26 27 28 26 O 0.000000 27 H 0.973879 0.000000 28 H 2.081997 2.236042 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.680553 -1.331561 -0.942214 2 6 0 0.560327 -1.467325 -0.054335 3 6 0 1.581438 -0.384091 0.025866 4 6 0 2.620028 -0.555484 0.955165 5 6 0 3.597886 0.423955 1.101620 6 6 0 3.551751 1.582880 0.320789 7 6 0 2.521102 1.754329 -0.605695 8 6 0 1.535756 0.778672 -0.759220 9 1 0 0.752002 0.908574 -1.494463 10 1 0 2.485716 2.652956 -1.217063 11 1 0 4.315582 2.348668 0.435219 12 1 0 4.398247 0.286110 1.824778 13 1 0 2.636307 -1.461511 1.554188 14 8 0 0.636842 -2.471975 0.658155 15 6 0 -1.663808 -0.377194 -0.290349 16 6 0 -2.061497 0.808820 -0.914264 17 6 0 -2.969730 1.661167 -0.282525 18 6 0 -3.476555 1.341756 0.978370 19 6 0 -3.078632 0.157819 1.604720 20 6 0 -2.176581 -0.698952 0.973740 21 1 0 -1.865068 -1.621723 1.460765 22 1 0 -3.469128 -0.100950 2.586068 23 1 0 -4.181805 2.008628 1.468358 24 1 0 -3.275790 2.582213 -0.773528 25 1 0 -1.670921 1.055322 -1.897601 26 8 0 -0.281036 -0.944328 -2.258901 27 1 0 -1.024367 -1.154829 -2.851850 28 1 0 -1.112816 -2.341791 -0.958921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8628725 0.3649499 0.3377599 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.4340645225 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.014893 -0.003361 -0.005714 Ang= -1.87 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) = -686.858294604 A.U. after 14 cycles NFock= 14 Conv=0.46D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1156665552 words. Actual scratch disk usage= 1140790480 words. GetIJB would need an additional 55140404 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054516722D+00 E2= -0.2890514631D+00 alpha-beta T2 = 0.5398209962D+00 E2= -0.1550811497D+01 beta-beta T2 = 0.1054516722D+00 E2= -0.2890514631D+00 ANorm= 0.1323149402D+01 E2 = -0.2128914423D+01 EUMP2 = -0.68898720902719D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=7.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.97D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.58D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.45D-06 Max=6.83D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=3.09D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.24D-07 Max=7.42D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-07 Max=3.18D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.47D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.79D-08 Max=5.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.01D-09 Max=3.25D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.95D-09 Max=9.93D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.94D-10 Max=2.18D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.96D-10 Max=6.36D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.06D-10 Max=2.55D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.98D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.54D-11 Max=4.53D-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 0.001094586 -0.002052946 -0.000231586 2 6 -0.000641138 0.001396771 0.000138698 3 6 0.000711109 -0.000705856 -0.000514821 4 6 -0.000165315 0.000131735 -0.000008944 5 6 0.000091417 -0.000157561 -0.000060735 6 6 -0.000180025 0.000214395 -0.000022946 7 6 0.000080911 -0.000307874 0.000061279 8 6 -0.000517814 0.000406202 0.000142843 9 1 -0.000023215 0.000099216 -0.000029502 10 1 -0.000049910 0.000076560 0.000006963 11 1 0.000028871 -0.000023583 -0.000031279 12 1 0.000012029 -0.000025045 -0.000018211 13 1 -0.000032869 -0.000054152 0.000005339 14 8 -0.000190554 0.000179427 0.000291346 15 6 -0.000235371 0.000594725 0.000377464 16 6 -0.000202928 -0.000748776 -0.000337250 17 6 -0.000124408 0.000457185 0.000124692 18 6 0.000183909 0.000234540 -0.000148015 19 6 0.000122041 -0.001042660 0.000056391 20 6 -0.000262824 0.000527662 0.000414035 21 1 0.000077918 -0.000031869 -0.000019966 22 1 0.000012404 0.000261694 -0.000085283 23 1 0.000045634 0.000006166 0.000072693 24 1 0.000011676 -0.000099572 -0.000134690 25 1 0.000256029 0.000134237 0.000341596 26 8 -0.000321609 0.000068115 -0.000234689 27 1 -0.000000017 0.000416370 -0.000128018 28 1 0.000219464 0.000044894 -0.000027405 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052946 RMS 0.000407978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265874 RMS 0.000242065 Search for a local minimum. Step number 21 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -5.74D-05 DEPred=-4.25D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.7557D+00 7.8410D-01 Trust test= 1.35D+00 RLast= 2.61D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00061 0.00298 0.01037 0.01715 0.01979 Eigenvalues --- 0.02396 0.02584 0.02744 0.02810 0.02815 Eigenvalues --- 0.02825 0.02837 0.02847 0.02853 0.02856 Eigenvalues --- 0.02858 0.02863 0.02865 0.02879 0.02898 Eigenvalues --- 0.02940 0.03235 0.03744 0.06518 0.07219 Eigenvalues --- 0.08509 0.13781 0.15979 0.15998 0.16000 Eigenvalues --- 0.16003 0.16013 0.16021 0.16027 0.16086 Eigenvalues --- 0.16114 0.17050 0.19615 0.21991 0.22006 Eigenvalues --- 0.22013 0.22163 0.23635 0.23743 0.24522 Eigenvalues --- 0.25090 0.28827 0.29861 0.31812 0.32541 Eigenvalues --- 0.33159 0.33222 0.33237 0.33248 0.33251 Eigenvalues --- 0.33273 0.33346 0.33359 0.33520 0.34710 Eigenvalues --- 0.37951 0.44184 0.45117 0.49712 0.50301 Eigenvalues --- 0.50505 0.50819 0.53605 0.55508 0.55937 Eigenvalues --- 0.56478 0.56615 0.56672 0.56873 0.59259 Eigenvalues --- 0.61003 0.64739 0.98691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.47953466D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.74774 -8.74390 5.81330 -1.53522 0.71809 Iteration 1 RMS(Cart)= 0.07949092 RMS(Int)= 0.00146127 Iteration 2 RMS(Cart)= 0.00331277 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00003663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89477 -0.00030 -0.00140 0.00024 -0.00117 2.89360 R2 2.86749 0.00023 -0.00076 0.00154 0.00078 2.86827 R3 2.70120 -0.00025 0.00090 -0.00052 0.00038 2.70158 R4 2.07672 -0.00016 -0.00025 0.00007 -0.00018 2.07654 R5 2.81721 -0.00046 0.00002 -0.00057 -0.00055 2.81666 R6 2.33197 0.00014 -0.00025 0.00025 0.00000 2.33197 R7 2.65346 -0.00004 0.00014 -0.00017 -0.00003 2.65344 R8 2.65267 -0.00025 -0.00024 -0.00009 -0.00032 2.65235 R9 2.63002 -0.00009 -0.00014 0.00015 0.00000 2.63001 R10 2.05275 0.00006 0.00016 -0.00012 0.00004 2.05279 R11 2.64219 -0.00004 0.00004 -0.00001 0.00002 2.64222 R12 2.05497 -0.00001 -0.00002 0.00002 0.00000 2.05497 R13 2.63886 -0.00008 -0.00001 0.00006 0.00005 2.63891 R14 2.05534 -0.00001 -0.00001 0.00000 -0.00001 2.05533 R15 2.63641 -0.00004 -0.00007 0.00004 -0.00003 2.63638 R16 2.05499 0.00000 -0.00001 -0.00001 -0.00002 2.05497 R17 2.04556 0.00004 0.00024 0.00004 0.00028 2.04584 R18 2.64160 -0.00024 -0.00029 0.00050 0.00021 2.64181 R19 2.64857 0.00008 0.00043 -0.00013 0.00030 2.64887 R20 2.63918 0.00018 0.00010 0.00014 0.00023 2.63942 R21 2.05300 0.00011 0.00073 -0.00043 0.00030 2.05330 R22 2.63801 -0.00017 0.00006 -0.00028 -0.00022 2.63779 R23 2.05545 -0.00001 0.00002 -0.00001 0.00001 2.05545 R24 2.64046 0.00036 0.00017 0.00005 0.00022 2.64068 R25 2.05467 -0.00002 -0.00004 0.00004 0.00000 2.05466 R26 2.63607 -0.00042 -0.00030 0.00010 -0.00020 2.63587 R27 2.05493 0.00002 0.00006 -0.00006 0.00001 2.05494 R28 2.05776 -0.00003 -0.00026 -0.00024 -0.00050 2.05726 R29 1.84036 0.00011 0.00007 -0.00082 -0.00074 1.83962 A1 1.90885 -0.00127 -0.00022 0.00161 0.00137 1.91022 A2 1.90869 0.00122 0.00101 0.00147 0.00259 1.91129 A3 1.81931 0.00022 0.00157 0.00036 0.00210 1.82141 A4 1.98935 -0.00039 -0.00632 0.00014 -0.00632 1.98302 A5 1.90691 0.00045 0.00017 -0.00017 0.00001 1.90692 A6 1.92300 -0.00020 0.00424 -0.00336 0.00101 1.92401 A7 2.11955 -0.00010 0.00086 -0.00144 -0.00054 2.11901 A8 2.04545 0.00033 -0.00032 0.00139 0.00111 2.04657 A9 2.11533 -0.00023 0.00015 0.00046 0.00065 2.11598 A10 2.04152 -0.00036 -0.00075 0.00068 -0.00010 2.04142 A11 2.15256 0.00023 0.00060 -0.00093 -0.00035 2.15221 A12 2.08901 0.00012 0.00000 0.00025 0.00023 2.08924 A13 2.09837 -0.00004 0.00012 -0.00018 -0.00005 2.09832 A14 2.06901 0.00001 -0.00026 0.00019 -0.00005 2.06895 A15 2.11580 0.00002 0.00010 -0.00001 0.00010 2.11590 A16 2.09598 -0.00004 -0.00015 -0.00002 -0.00017 2.09580 A17 2.09197 0.00001 -0.00009 0.00016 0.00009 2.09205 A18 2.09524 0.00003 0.00020 -0.00013 0.00008 2.09533 A19 2.09052 0.00000 -0.00003 0.00015 0.00014 2.09066 A20 2.09632 0.00003 0.00018 -0.00014 0.00005 2.09638 A21 2.09634 -0.00003 -0.00020 -0.00001 -0.00019 2.09615 A22 2.10415 0.00004 0.00011 -0.00018 -0.00006 2.10409 A23 2.09264 -0.00002 0.00016 0.00000 0.00016 2.09280 A24 2.08639 -0.00002 -0.00029 0.00019 -0.00009 2.08629 A25 2.08835 -0.00009 -0.00011 -0.00001 -0.00009 2.08825 A26 2.09769 0.00007 0.00159 0.00005 0.00166 2.09936 A27 2.09693 0.00002 -0.00154 0.00002 -0.00150 2.09544 A28 2.12496 -0.00067 -0.00443 -0.00017 -0.00457 2.12039 A29 2.07161 0.00048 0.00383 0.00043 0.00429 2.07590 A30 2.08661 0.00019 0.00051 -0.00025 0.00029 2.08690 A31 2.09546 0.00002 -0.00001 0.00017 0.00015 2.09562 A32 2.08773 0.00006 -0.00087 0.00001 -0.00087 2.08687 A33 2.09989 -0.00008 0.00096 -0.00015 0.00080 2.10069 A34 2.10022 -0.00016 -0.00026 0.00003 -0.00023 2.09999 A35 2.08931 -0.00001 -0.00046 0.00020 -0.00026 2.08905 A36 2.09362 0.00017 0.00075 -0.00023 0.00051 2.09413 A37 2.08906 0.00000 0.00003 -0.00021 -0.00018 2.08888 A38 2.09694 -0.00001 -0.00006 0.00017 0.00010 2.09704 A39 2.09717 0.00002 0.00004 0.00005 0.00009 2.09726 A40 2.09649 0.00014 0.00045 0.00036 0.00082 2.09731 A41 2.09891 -0.00035 -0.00075 0.00025 -0.00050 2.09841 A42 2.08779 0.00021 0.00029 -0.00061 -0.00032 2.08747 A43 2.09849 -0.00020 -0.00075 -0.00009 -0.00083 2.09766 A44 2.08664 0.00002 0.00068 -0.00024 0.00044 2.08708 A45 2.09805 0.00018 0.00006 0.00033 0.00039 2.09845 A46 1.86393 -0.00010 -0.00078 0.00257 0.00179 1.86571 D1 -1.30777 0.00020 -0.05142 -0.01746 -0.06896 -1.37673 D2 1.75369 0.00025 -0.03768 -0.01164 -0.04940 1.70429 D3 0.88196 -0.00032 -0.05918 -0.01519 -0.07423 0.80773 D4 -2.33977 -0.00027 -0.04544 -0.00936 -0.05467 -2.39444 D5 2.93797 0.00014 -0.05244 -0.01820 -0.07070 2.86727 D6 -0.28376 0.00020 -0.03870 -0.01238 -0.05114 -0.33490 D7 2.07824 0.00020 0.00743 0.01397 0.02136 2.09959 D8 -1.05804 0.00023 0.00208 0.01363 0.01567 -1.04237 D9 -0.06415 -0.00016 0.01059 0.01075 0.02140 -0.04275 D10 3.08276 -0.00012 0.00523 0.01040 0.01571 3.09847 D11 -2.22373 0.00003 0.00944 0.01518 0.02458 -2.19915 D12 0.92318 0.00006 0.00409 0.01483 0.01890 0.94207 D13 2.81770 0.00086 -0.01979 -0.01472 -0.03459 2.78311 D14 -1.32302 -0.00014 -0.02391 -0.01142 -0.03530 -1.35832 D15 0.82784 0.00002 -0.02503 -0.01413 -0.03912 0.78873 D16 3.04736 0.00036 0.08957 0.02553 0.11511 -3.12072 D17 -0.07939 0.00057 0.10126 0.02625 0.12751 0.04813 D18 -0.01089 0.00028 0.07531 0.01944 0.09475 0.08386 D19 -3.13764 0.00049 0.08700 0.02016 0.10716 -3.03048 D20 -3.12357 0.00006 0.00551 -0.00029 0.00523 -3.11835 D21 0.01243 0.00014 0.00563 0.00019 0.00582 0.01825 D22 0.00374 -0.00014 -0.00571 -0.00100 -0.00671 -0.00297 D23 3.13975 -0.00007 -0.00559 -0.00052 -0.00612 3.13363 D24 3.12339 -0.00010 -0.00940 -0.00058 -0.00996 3.11343 D25 -0.04040 -0.00008 -0.00816 0.00260 -0.00556 -0.04596 D26 -0.00298 0.00012 0.00261 0.00016 0.00277 -0.00020 D27 3.11643 0.00015 0.00385 0.00333 0.00717 3.12360 D28 -0.00252 0.00011 0.00501 0.00131 0.00632 0.00381 D29 3.13911 0.00007 0.00577 0.00063 0.00640 -3.13768 D30 -3.13837 0.00003 0.00490 0.00081 0.00571 -3.13266 D31 0.00326 -0.00001 0.00565 0.00014 0.00579 0.00905 D32 0.00053 -0.00006 -0.00121 -0.00077 -0.00199 -0.00146 D33 3.14123 -0.00003 -0.00269 0.00004 -0.00265 3.13858 D34 -3.14110 -0.00001 -0.00196 -0.00010 -0.00206 3.14003 D35 -0.00040 0.00002 -0.00344 0.00072 -0.00272 -0.00313 D36 0.00022 0.00003 -0.00189 -0.00007 -0.00196 -0.00174 D37 -3.13697 -0.00006 -0.00351 -0.00084 -0.00435 -3.14133 D38 -3.14047 0.00000 -0.00040 -0.00088 -0.00129 3.14142 D39 0.00552 -0.00008 -0.00203 -0.00166 -0.00369 0.00183 D40 0.00101 -0.00006 0.00116 0.00037 0.00154 0.00255 D41 -3.11840 -0.00009 -0.00008 -0.00280 -0.00289 -3.12129 D42 3.13822 0.00002 0.00278 0.00114 0.00393 -3.14104 D43 0.01881 0.00000 0.00154 -0.00203 -0.00050 0.01831 D44 3.14059 -0.00001 -0.00197 -0.00048 -0.00241 3.13818 D45 0.01400 -0.00018 -0.01038 -0.00232 -0.01265 0.00135 D46 -0.00636 -0.00004 0.00346 -0.00013 0.00333 -0.00304 D47 -3.13295 -0.00022 -0.00496 -0.00197 -0.00691 -3.13986 D48 3.13737 0.00005 0.00328 0.00052 0.00387 3.14124 D49 -0.00278 -0.00001 0.00097 0.00169 0.00272 -0.00007 D50 0.00098 0.00009 -0.00187 0.00018 -0.00169 -0.00072 D51 -3.13918 0.00002 -0.00418 0.00135 -0.00284 3.14116 D52 0.00997 -0.00001 -0.00364 -0.00052 -0.00415 0.00581 D53 -3.14083 0.00001 0.00121 -0.00037 0.00083 -3.13999 D54 3.13645 0.00016 0.00478 0.00133 0.00616 -3.14058 D55 -0.01435 0.00019 0.00963 0.00149 0.01114 -0.00321 D56 -0.00809 0.00003 0.00217 0.00113 0.00330 -0.00479 D57 3.13923 -0.00002 -0.00012 0.00017 0.00005 3.13929 D58 -3.14046 0.00000 -0.00269 0.00097 -0.00170 3.14103 D59 0.00687 -0.00004 -0.00497 0.00002 -0.00495 0.00192 D60 0.00267 0.00002 -0.00056 -0.00108 -0.00165 0.00102 D61 -3.13958 -0.00002 -0.00008 -0.00097 -0.00105 -3.14062 D62 3.13853 0.00006 0.00173 -0.00013 0.00160 3.14013 D63 -0.00371 0.00003 0.00220 -0.00001 0.00219 -0.00152 D64 0.00087 -0.00007 0.00042 0.00043 0.00086 0.00172 D65 3.14102 -0.00001 0.00274 -0.00075 0.00202 -3.14015 D66 -3.14008 -0.00004 -0.00004 0.00031 0.00026 -3.13981 D67 0.00007 0.00002 0.00228 -0.00087 0.00142 0.00150 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.345906 0.001800 NO RMS Displacement 0.080036 0.001200 NO Predicted change in Energy=-1.899245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027891 -0.345034 -0.398199 2 6 0 -0.058179 -0.686618 1.091958 3 6 0 0.967682 -0.204628 2.059902 4 6 0 0.811687 -0.594477 3.399786 5 6 0 1.714840 -0.160132 4.365503 6 6 0 2.779982 0.671035 4.005506 7 6 0 2.935331 1.062195 2.673991 8 6 0 2.037399 0.628919 1.698116 9 1 0 2.176220 0.921710 0.665135 10 1 0 3.763165 1.708386 2.391749 11 1 0 3.484483 1.013067 4.760252 12 1 0 1.590574 -0.468583 5.400855 13 1 0 -0.027120 -1.233762 3.660051 14 8 0 -1.046317 -1.321781 1.470076 15 6 0 -0.467855 1.072100 -0.621259 16 6 0 0.354882 2.053877 -1.181244 17 6 0 -0.133271 3.347779 -1.377075 18 6 0 -1.440552 3.670879 -1.009586 19 6 0 -2.263915 2.691054 -0.448602 20 6 0 -1.781553 1.396583 -0.255565 21 1 0 -2.422519 0.632068 0.180151 22 1 0 -3.284078 2.932785 -0.159923 23 1 0 -1.817039 4.679552 -1.161293 24 1 0 0.511683 4.106504 -1.814639 25 1 0 1.372686 1.801902 -1.466198 26 8 0 1.362187 -0.564756 -0.862075 27 1 0 1.312914 -0.662905 -1.829346 28 1 0 -0.663059 -1.050752 -0.879904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531227 0.000000 3 C 2.635372 1.490511 0.000000 4 C 3.886032 2.468042 1.404138 0.000000 5 C 5.056960 3.759905 2.424050 1.391743 0.000000 6 C 5.291410 4.288023 2.799391 2.417147 1.398200 7 C 4.457786 3.810811 2.419419 2.789481 2.417622 8 C 3.062882 2.547452 1.403561 2.427910 2.800286 9 H 2.711206 2.785936 2.162077 3.411611 3.882779 10 H 5.094371 4.693418 3.403597 3.876923 3.403337 11 H 6.356263 5.375478 3.887024 3.402778 2.159597 12 H 6.007185 4.618714 3.408758 2.150998 1.087446 13 H 4.154788 2.625916 2.146910 1.086288 2.164432 14 O 2.366096 1.234027 2.377418 2.775776 4.166163 15 C 1.517824 2.489184 3.298398 4.536905 5.581250 16 C 2.544574 3.584464 3.997674 5.311147 6.125171 17 C 3.823747 4.730552 5.064040 6.265200 6.978407 18 C 4.319454 5.031424 5.499173 6.535167 7.316060 19 C 3.804307 4.318248 5.012064 5.921498 6.865520 20 C 2.515484 3.020854 3.934915 4.904161 6.000199 21 H 2.700690 2.856646 3.965727 4.725521 5.938223 22 H 4.665834 5.007365 5.731356 6.472124 7.418544 23 H 5.406713 6.080009 6.479659 7.451780 8.151208 24 H 4.696440 5.634453 5.814281 7.027051 7.605651 25 H 2.749260 3.845031 4.077202 5.452994 6.162417 26 O 1.429617 2.418788 2.970400 4.297370 5.255060 27 H 1.949489 3.227146 3.931343 5.253545 6.228201 28 H 1.098858 2.094448 3.466656 4.549595 5.827684 6 7 8 9 10 6 C 0.000000 7 C 1.396449 0.000000 8 C 2.424304 1.395114 0.000000 9 H 3.403739 2.152089 1.082611 0.000000 10 H 2.155680 1.087443 2.150498 2.473549 0.000000 11 H 1.087635 2.157884 3.408562 4.299985 2.484138 12 H 2.158801 3.404033 3.887729 4.970205 4.302798 13 H 3.409899 3.875545 3.403088 4.297707 4.962971 14 O 5.004026 4.794400 3.656027 4.008233 5.758690 15 C 5.667120 4.737135 3.442704 2.944242 5.233030 16 C 5.890308 4.743942 3.626580 2.829875 4.949952 17 C 6.680133 5.572374 4.643362 3.923033 5.663378 18 C 7.208545 6.286679 5.355494 4.841866 6.519135 19 C 7.025699 6.279804 5.230880 4.907728 6.734903 20 C 6.284166 5.562653 4.357817 4.091108 6.152185 21 H 6.457621 5.925438 4.711167 4.633304 6.656749 22 H 7.696696 7.085988 6.089189 5.877074 7.594327 23 H 7.993536 7.097866 6.280171 5.779562 7.251938 24 H 7.128934 5.940512 5.173090 4.366105 5.832392 25 H 5.761847 4.486668 3.439566 2.441923 4.539481 26 O 5.218300 4.198275 2.904367 2.281360 4.638883 27 H 6.162563 5.088050 3.825791 3.078757 5.426269 28 H 6.219832 5.481161 4.093892 3.786722 6.156948 11 12 13 14 15 11 H 0.000000 12 H 2.488484 0.000000 13 H 4.311616 2.496563 0.000000 14 O 6.066705 4.809591 2.417127 0.000000 15 C 6.677209 6.548030 4.882711 3.230940 0.000000 16 C 6.795517 7.156379 5.864524 4.515299 1.397986 17 C 7.497053 7.967220 6.809877 5.544792 2.421140 18 C 8.038094 8.210763 6.918006 5.588453 2.801890 19 C 7.936742 7.684826 6.106429 4.611585 2.424181 20 C 7.282625 6.844353 5.032773 3.302713 1.401721 21 H 7.484327 6.676234 4.618330 2.715763 2.157915 22 H 8.585269 8.139643 6.523810 5.076003 3.406771 23 H 8.752939 9.009823 7.836865 6.598039 3.889170 24 H 7.850865 8.611549 7.666876 6.533222 3.404593 25 H 6.621980 7.235952 6.119897 4.922466 2.152701 26 O 6.213229 6.267831 4.777799 3.436991 2.467052 27 H 7.137745 7.238140 5.679353 4.109291 2.764210 28 H 7.298823 6.698188 4.587931 2.396404 2.147441 16 17 18 19 20 16 C 0.000000 17 C 1.396719 0.000000 18 C 2.422343 1.395861 0.000000 19 C 2.793002 2.415160 1.397386 0.000000 20 C 2.419354 2.789585 2.420176 1.394845 0.000000 21 H 3.404247 3.878234 3.407948 2.158682 1.088655 22 H 3.880413 3.403126 2.159930 1.087428 2.150964 23 H 3.407610 2.157604 1.087280 2.159109 3.405802 24 H 2.153846 1.087700 2.156177 3.401985 3.877282 25 H 1.086561 2.159996 3.408208 3.879557 3.402813 26 O 2.823787 4.220136 5.081113 4.890795 3.754704 27 H 2.952755 4.287375 5.199545 5.094036 4.036583 28 H 3.281117 4.458130 4.786973 4.092661 2.762295 21 22 23 24 25 21 H 0.000000 22 H 2.480168 0.000000 23 H 4.306763 2.491213 0.000000 24 H 4.965927 4.303894 2.485596 0.000000 25 H 4.299135 4.966961 4.306760 2.484739 0.000000 26 O 4.103977 5.857780 6.140014 4.842665 2.442569 27 H 4.434917 6.070279 6.227740 4.836264 2.492132 28 H 2.655428 4.822517 5.852113 5.371316 3.553256 26 27 28 26 O 0.000000 27 H 0.973486 0.000000 28 H 2.082819 2.226282 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.661249 -1.225671 -1.034175 2 6 0 0.559176 -1.427268 -0.131635 3 6 0 1.603236 -0.372986 0.009962 4 6 0 2.695651 -0.666407 0.841910 5 6 0 3.695939 0.279789 1.044612 6 6 0 3.614554 1.529727 0.423326 7 6 0 2.527548 1.824588 -0.402232 8 6 0 1.521822 0.881317 -0.614600 9 1 0 0.692312 1.111504 -1.271086 10 1 0 2.462367 2.796003 -0.886624 11 1 0 4.394547 2.270586 0.583599 12 1 0 4.541221 0.045031 1.687204 13 1 0 2.735837 -1.640153 1.321727 14 8 0 0.610480 -2.470963 0.524788 15 6 0 -1.678432 -0.353398 -0.321245 16 6 0 -2.096583 0.868009 -0.857603 17 6 0 -3.037434 1.645247 -0.178247 18 6 0 -3.560431 1.212433 1.041414 19 6 0 -3.142671 -0.007629 1.579571 20 6 0 -2.206615 -0.788814 0.901971 21 1 0 -1.881410 -1.740126 1.319603 22 1 0 -3.544979 -0.353802 2.528682 23 1 0 -4.291105 1.820687 1.568976 24 1 0 -3.359561 2.593855 -0.601883 25 1 0 -1.688346 1.204736 -1.806588 26 8 0 -0.240630 -0.700796 -2.295678 27 1 0 -0.951094 -0.892501 -2.932988 28 1 0 -1.075657 -2.235372 -1.161685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8932052 0.3564819 0.3303278 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.0788738746 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999057 -0.043380 0.000965 -0.001703 Ang= -4.98 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) = -686.858453280 A.U. after 14 cycles NFock= 14 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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1153390376 words. Actual scratch disk usage= 1137508648 words. GetIJB would need an additional 55137000 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054538715D+00 E2= -0.2890649330D+00 alpha-beta T2 = 0.5397679872D+00 E2= -0.1550788109D+01 beta-beta T2 = 0.1054538715D+00 E2= -0.2890649330D+00 ANorm= 0.1323131033D+01 E2 = -0.2128917975D+01 EUMP2 = -0.68898737125551D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.75D-04 Max=1.46D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.38D-04 Max=6.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.48D-05 Max=2.99D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.12D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.16D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.43D-06 Max=6.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=7.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.68D-08 Max=5.44D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.18D-09 Max=3.36D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.60D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.08D-10 Max=3.09D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-10 Max=6.43D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.45D-11 Max=2.93D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.08D-11 Max=7.68D-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 0.001349844 -0.001532955 -0.000632410 2 6 0.000192694 0.000928916 0.000038616 3 6 0.000277229 -0.000486147 -0.000415285 4 6 -0.000143265 0.000143706 -0.000023309 5 6 0.000128080 -0.000234487 -0.000089472 6 6 -0.000184942 0.000222256 -0.000022394 7 6 0.000039769 -0.000234104 0.000025940 8 6 -0.000383542 0.000345828 0.000050557 9 1 -0.000148633 0.000096013 0.000106501 10 1 -0.000030744 0.000040601 0.000022165 11 1 0.000054651 -0.000069178 -0.000034715 12 1 -0.000040524 0.000062086 -0.000007912 13 1 -0.000016314 -0.000088292 0.000014910 14 8 -0.000215315 0.000285718 0.000114261 15 6 -0.000504328 0.000859136 0.000331011 16 6 -0.000099763 -0.000434743 0.000071066 17 6 -0.000100879 0.000289897 -0.000052633 18 6 0.000146813 0.000206227 -0.000067012 19 6 0.000074336 -0.000836308 0.000073704 20 6 -0.000102859 0.000392489 0.000118068 21 1 0.000114663 -0.000060051 0.000103084 22 1 0.000000039 0.000249341 -0.000094109 23 1 0.000015424 -0.000004545 0.000027353 24 1 0.000022404 -0.000041011 -0.000023015 25 1 -0.000019146 0.000155768 0.000037965 26 8 -0.000351875 -0.000718277 0.000529505 27 1 -0.000199289 0.000475253 -0.000304291 28 1 0.000125473 -0.000013135 0.000101853 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532955 RMS 0.000353445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001218902 RMS 0.000216126 Search for a local minimum. Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.62D-04 DEPred=-1.90D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.7557D+00 8.5272D-01 Trust test= 8.54D-01 RLast= 2.84D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00023 0.00180 0.00810 0.01707 0.01988 Eigenvalues --- 0.02332 0.02607 0.02687 0.02757 0.02815 Eigenvalues --- 0.02828 0.02829 0.02840 0.02850 0.02853 Eigenvalues --- 0.02857 0.02859 0.02865 0.02872 0.02911 Eigenvalues --- 0.02936 0.03016 0.03715 0.06415 0.07195 Eigenvalues --- 0.08274 0.13807 0.15960 0.15989 0.16000 Eigenvalues --- 0.16000 0.16010 0.16019 0.16034 0.16059 Eigenvalues --- 0.16113 0.17109 0.19488 0.21877 0.22006 Eigenvalues --- 0.22046 0.22124 0.22385 0.23798 0.23884 Eigenvalues --- 0.25131 0.25902 0.29446 0.30440 0.32140 Eigenvalues --- 0.33069 0.33182 0.33224 0.33237 0.33249 Eigenvalues --- 0.33254 0.33289 0.33348 0.33497 0.33620 Eigenvalues --- 0.36975 0.44229 0.45137 0.49628 0.50160 Eigenvalues --- 0.50527 0.50653 0.52031 0.55488 0.55882 Eigenvalues --- 0.56408 0.56488 0.56643 0.56721 0.56985 Eigenvalues --- 0.60932 0.64497 0.98581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.82912005D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.14556 2.44225 -7.07512 0.00000 2.48731 Iteration 1 RMS(Cart)= 0.20180906 RMS(Int)= 0.08091573 Iteration 2 RMS(Cart)= 0.16006550 RMS(Int)= 0.04325093 Iteration 3 RMS(Cart)= 0.14512013 RMS(Int)= 0.01119356 Iteration 4 RMS(Cart)= 0.04205396 RMS(Int)= 0.00060421 Iteration 5 RMS(Cart)= 0.00097012 RMS(Int)= 0.00033258 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00033258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89360 -0.00041 -0.00410 -0.00372 -0.00781 2.88578 R2 2.86827 0.00080 0.00113 0.00667 0.00780 2.87608 R3 2.70158 -0.00055 0.00372 -0.00050 0.00322 2.70481 R4 2.07654 -0.00012 -0.00030 -0.00002 -0.00032 2.07622 R5 2.81666 -0.00062 0.00091 -0.00639 -0.00548 2.81118 R6 2.33197 0.00006 -0.00027 0.00003 -0.00024 2.33174 R7 2.65344 -0.00007 0.00042 -0.00151 -0.00102 2.65242 R8 2.65235 -0.00027 -0.00067 -0.00161 -0.00217 2.65018 R9 2.63001 -0.00010 0.00006 0.00005 0.00006 2.63008 R10 2.05279 0.00007 0.00006 0.00047 0.00053 2.05332 R11 2.64222 -0.00003 0.00000 0.00035 0.00024 2.64246 R12 2.05497 -0.00002 0.00005 -0.00011 -0.00007 2.05491 R13 2.63891 -0.00008 0.00037 0.00041 0.00071 2.63962 R14 2.05533 -0.00001 0.00002 -0.00007 -0.00005 2.05528 R15 2.63638 -0.00006 -0.00029 -0.00043 -0.00067 2.63571 R16 2.05497 -0.00001 -0.00008 -0.00017 -0.00026 2.05471 R17 2.04584 -0.00009 0.00057 0.00031 0.00088 2.04672 R18 2.64181 -0.00013 -0.00094 0.00096 0.00007 2.64188 R19 2.64887 -0.00005 0.00332 -0.00088 0.00245 2.65132 R20 2.63942 0.00014 0.00128 -0.00020 0.00112 2.64054 R21 2.05330 -0.00006 0.00128 -0.00060 0.00068 2.05398 R22 2.63779 -0.00015 -0.00107 -0.00004 -0.00113 2.63666 R23 2.05545 -0.00001 0.00018 0.00006 0.00025 2.05570 R24 2.64068 0.00023 0.00008 0.00020 0.00024 2.64091 R25 2.05466 -0.00001 -0.00006 -0.00002 -0.00008 2.05458 R26 2.63587 -0.00030 -0.00067 0.00019 -0.00051 2.63536 R27 2.05494 0.00003 0.00022 0.00006 0.00028 2.05522 R28 2.05726 0.00002 -0.00180 -0.00029 -0.00209 2.05517 R29 1.83962 0.00026 -0.00295 -0.00005 -0.00300 1.83662 A1 1.91022 -0.00122 0.01299 0.00961 0.02253 1.93274 A2 1.91129 0.00057 0.00048 -0.01149 -0.01081 1.90047 A3 1.82141 0.00020 0.00470 0.00024 0.00505 1.82646 A4 1.98302 0.00049 -0.01712 0.00020 -0.01706 1.96596 A5 1.90692 0.00023 -0.00035 -0.00203 -0.00253 1.90439 A6 1.92401 -0.00031 0.00119 0.00355 0.00484 1.92886 A7 2.11901 0.00027 -0.00170 -0.00820 -0.01188 2.10713 A8 2.04657 -0.00006 0.00333 0.00760 0.00895 2.05552 A9 2.11598 -0.00021 0.00320 0.00234 0.00357 2.11956 A10 2.04142 -0.00023 -0.00117 0.00660 0.00459 2.04601 A11 2.15221 0.00009 0.00053 -0.01008 -0.01033 2.14188 A12 2.08924 0.00014 -0.00013 0.00315 0.00253 2.09177 A13 2.09832 -0.00006 0.00055 -0.00211 -0.00148 2.09684 A14 2.06895 0.00004 -0.00063 0.00093 0.00029 2.06924 A15 2.11590 0.00002 0.00002 0.00119 0.00119 2.11709 A16 2.09580 -0.00004 -0.00070 -0.00036 -0.00117 2.09463 A17 2.09205 0.00002 0.00006 0.00065 0.00078 2.09283 A18 2.09533 0.00002 0.00061 -0.00029 0.00039 2.09571 A19 2.09066 0.00001 0.00008 0.00152 0.00147 2.09213 A20 2.09638 0.00001 0.00039 -0.00078 -0.00032 2.09606 A21 2.09615 -0.00002 -0.00053 -0.00074 -0.00120 2.09495 A22 2.10409 0.00001 0.00025 -0.00161 -0.00133 2.10276 A23 2.09280 -0.00002 0.00055 0.00038 0.00092 2.09372 A24 2.08629 0.00001 -0.00082 0.00123 0.00040 2.08670 A25 2.08825 -0.00007 -0.00013 -0.00063 -0.00068 2.08758 A26 2.09936 -0.00001 0.00740 0.00178 0.00897 2.10832 A27 2.09544 0.00008 -0.00715 -0.00087 -0.00823 2.08721 A28 2.12039 -0.00002 -0.01104 -0.00209 -0.01345 2.10694 A29 2.07590 -0.00002 0.01149 0.00241 0.01355 2.08945 A30 2.08690 0.00004 -0.00057 -0.00032 -0.00101 2.08589 A31 2.09562 0.00006 0.00068 0.00108 0.00166 2.09728 A32 2.08687 0.00010 -0.00337 -0.00134 -0.00504 2.08183 A33 2.10069 -0.00017 0.00302 0.00026 0.00293 2.10362 A34 2.09999 -0.00011 0.00062 -0.00087 -0.00028 2.09972 A35 2.08905 0.00001 -0.00199 0.00065 -0.00151 2.08755 A36 2.09413 0.00010 0.00153 0.00023 0.00159 2.09572 A37 2.08888 -0.00003 -0.00161 -0.00024 -0.00187 2.08701 A38 2.09704 0.00001 0.00052 0.00030 0.00078 2.09783 A39 2.09726 0.00002 0.00112 -0.00005 0.00104 2.09830 A40 2.09731 0.00009 0.00266 0.00104 0.00368 2.10100 A41 2.09841 -0.00032 0.00088 -0.00237 -0.00149 2.09692 A42 2.08747 0.00022 -0.00353 0.00133 -0.00220 2.08526 A43 2.09766 -0.00005 -0.00176 -0.00067 -0.00238 2.09528 A44 2.08708 -0.00010 0.00193 0.00022 0.00211 2.08918 A45 2.09845 0.00015 -0.00014 0.00045 0.00027 2.09871 A46 1.86571 -0.00046 0.00868 -0.00104 0.00764 1.87335 D1 -1.37673 0.00002 -0.22530 -0.07829 -0.30364 -1.68037 D2 1.70429 -0.00005 -0.15015 -0.04601 -0.19614 1.50814 D3 0.80773 0.00020 -0.23816 -0.07930 -0.31734 0.49039 D4 -2.39444 0.00013 -0.16301 -0.04702 -0.20984 -2.60428 D5 2.86727 0.00022 -0.23350 -0.08054 -0.31421 2.55306 D6 -0.33490 0.00015 -0.15835 -0.04826 -0.20671 -0.54161 D7 2.09959 0.00023 0.13550 0.11197 0.24740 2.34699 D8 -1.04237 0.00025 0.11534 0.08648 0.20174 -0.84063 D9 -0.04275 0.00005 0.13711 0.11955 0.25680 0.21405 D10 3.09847 0.00007 0.11695 0.09406 0.21115 -2.97357 D11 -2.19915 -0.00006 0.14806 0.11632 0.26432 -1.93482 D12 0.94207 -0.00004 0.12790 0.09083 0.21866 1.16074 D13 2.78311 0.00068 -0.20235 -0.12580 -0.32825 2.45486 D14 -1.35832 -0.00013 -0.19729 -0.12176 -0.31897 -1.67730 D15 0.78873 0.00029 -0.20932 -0.12157 -0.33086 0.45786 D16 -3.12072 0.00032 0.43937 0.23041 0.66976 -2.45096 D17 0.04813 0.00049 0.48870 0.24430 0.73283 0.78096 D18 0.08386 0.00038 0.36125 0.19669 0.55811 0.64197 D19 -3.03048 0.00056 0.41058 0.21058 0.62118 -2.40930 D20 -3.11835 0.00003 0.02470 0.00325 0.02831 -3.09004 D21 0.01825 0.00011 0.02191 0.00561 0.02781 0.04606 D22 -0.00297 -0.00014 -0.02269 -0.01034 -0.03308 -0.03605 D23 3.13363 -0.00006 -0.02548 -0.00798 -0.03358 3.10005 D24 3.11343 -0.00006 -0.04314 -0.01045 -0.05338 3.06005 D25 -0.04596 -0.00001 -0.03016 0.00728 -0.02257 -0.06852 D26 -0.00020 0.00013 0.00751 0.00376 0.01126 0.01106 D27 3.12360 0.00017 0.02049 0.02150 0.04208 -3.11751 D28 0.00381 0.00010 0.02102 0.00849 0.02953 0.03333 D29 -3.13768 0.00003 0.02700 0.00540 0.03237 -3.10531 D30 -3.13266 0.00001 0.02389 0.00606 0.03005 -3.10261 D31 0.00905 -0.00006 0.02987 0.00297 0.03289 0.04193 D32 -0.00146 -0.00003 -0.00412 -0.00006 -0.00423 -0.00569 D33 3.13858 0.00000 -0.01292 -0.00014 -0.01308 3.12549 D34 3.14003 0.00003 -0.01011 0.00304 -0.00708 3.13295 D35 -0.00313 0.00007 -0.01890 0.00295 -0.01593 -0.01906 D36 -0.00174 0.00001 -0.01110 -0.00655 -0.01766 -0.01940 D37 -3.14133 -0.00005 -0.01760 -0.00723 -0.02476 3.11710 D38 3.14142 -0.00002 -0.00231 -0.00647 -0.00881 3.13260 D39 0.00183 -0.00008 -0.00881 -0.00715 -0.01591 -0.01408 D40 0.00255 -0.00006 0.00932 0.00466 0.01403 0.01658 D41 -3.12129 -0.00011 -0.00378 -0.01306 -0.01659 -3.13787 D42 -3.14104 0.00000 0.01580 0.00534 0.02110 -3.11994 D43 0.01831 -0.00004 0.00270 -0.01238 -0.00952 0.00879 D44 3.13818 -0.00002 -0.00744 -0.01396 -0.02100 3.11717 D45 0.00135 -0.00003 -0.04476 -0.01399 -0.05829 -0.05694 D46 -0.00304 -0.00004 0.01292 0.01169 0.02456 0.02152 D47 -3.13986 -0.00005 -0.02440 0.01166 -0.01273 3.13059 D48 3.14124 0.00005 0.01173 0.01524 0.02744 -3.11450 D49 -0.00007 0.00005 -0.00013 0.02379 0.02402 0.02395 D50 -0.00072 0.00007 -0.00792 -0.00975 -0.01766 -0.01838 D51 3.14116 0.00007 -0.01978 -0.00120 -0.02108 3.12008 D52 0.00581 0.00001 -0.01357 -0.00891 -0.02243 -0.01661 D53 -3.13999 0.00001 0.00849 -0.00520 0.00321 -3.13679 D54 -3.14058 0.00002 0.02390 -0.00888 0.01531 -3.12527 D55 -0.00321 0.00002 0.04595 -0.00517 0.04094 0.03774 D56 -0.00479 0.00000 0.00908 0.00408 0.01312 0.00833 D57 3.13929 -0.00001 -0.00045 0.00007 -0.00043 3.13886 D58 3.14103 0.00000 -0.01302 0.00035 -0.01262 3.12841 D59 0.00192 -0.00001 -0.02255 -0.00366 -0.02617 -0.02425 D60 0.00102 0.00002 -0.00404 -0.00212 -0.00623 -0.00520 D61 -3.14062 -0.00001 -0.00325 0.00218 -0.00106 3.14150 D62 3.14013 0.00003 0.00548 0.00190 0.00733 -3.13573 D63 -0.00152 0.00000 0.00627 0.00619 0.01250 0.01098 D64 0.00172 -0.00006 0.00351 0.00499 0.00857 0.01030 D65 -3.14015 -0.00006 0.01545 -0.00362 0.01201 -3.12814 D66 -3.13981 -0.00002 0.00273 0.00072 0.00344 -3.13638 D67 0.00150 -0.00003 0.01468 -0.00788 0.00687 0.00837 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 1.890022 0.001800 NO RMS Displacement 0.494630 0.001200 NO Predicted change in Energy=-3.718823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009206 -0.189466 -0.213713 2 6 0 -0.178550 -0.375020 1.292573 3 6 0 0.951746 -0.110535 2.222880 4 6 0 1.113516 -0.991364 3.303648 5 6 0 2.112955 -0.765665 4.245575 6 6 0 2.932869 0.362022 4.138887 7 6 0 2.750989 1.256887 3.081880 8 6 0 1.771462 1.022437 2.117042 9 1 0 1.645200 1.724050 1.301659 10 1 0 3.372547 2.146134 3.010176 11 1 0 3.704466 0.547631 4.882582 12 1 0 2.256865 -1.468740 5.062545 13 1 0 0.441456 -1.841152 3.386270 14 8 0 -1.263192 -0.797996 1.701418 15 6 0 -0.510999 1.180261 -0.647756 16 6 0 0.240794 1.972696 -1.520296 17 6 0 -0.244447 3.215931 -1.934290 18 6 0 -1.490135 3.666835 -1.496454 19 6 0 -2.246921 2.871194 -0.632010 20 6 0 -1.766258 1.631132 -0.212433 21 1 0 -2.362448 1.008195 0.450342 22 1 0 -3.219073 3.213653 -0.284933 23 1 0 -1.864874 4.635594 -1.817648 24 1 0 0.346024 3.823128 -2.616952 25 1 0 1.217214 1.624462 -1.846995 26 8 0 1.363403 -0.407322 -0.556007 27 1 0 1.378382 -0.893474 -1.397446 28 1 0 -0.645634 -0.964539 -0.662422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527091 0.000000 3 C 2.620429 1.487612 0.000000 4 C 3.778277 2.468550 1.403599 0.000000 5 C 4.972005 3.758167 2.422581 1.391777 0.000000 6 C 5.282526 4.280848 2.796291 2.416469 1.398328 7 C 4.535587 3.800912 2.417643 2.790185 2.419089 8 C 3.173628 2.536766 1.402413 2.428235 2.800818 9 H 2.948722 2.780690 2.166848 3.415278 3.883828 10 H 5.223481 4.681524 3.401863 3.877273 3.404609 11 H 6.348771 5.368171 3.883898 3.402141 2.159498 12 H 5.883070 4.619540 3.407602 2.151476 1.087411 13 H 3.986356 2.630117 2.146836 1.086568 2.165407 14 O 2.368653 1.233901 2.377073 2.872852 4.227547 15 C 1.521954 2.508844 3.470782 4.792557 5.883575 16 C 2.538622 3.687797 4.342426 5.728676 6.651983 17 C 3.822624 4.828241 5.456951 6.854298 7.720181 18 C 4.325464 5.082865 5.836502 7.177660 8.099396 19 C 3.814444 4.303496 5.222315 6.457654 7.485059 20 C 2.530180 2.968250 4.043723 5.247229 6.377050 21 H 2.722702 2.718832 3.921394 4.921577 6.130221 22 H 4.678626 4.961037 5.893648 7.023633 8.049286 23 H 5.412699 6.133793 6.839952 8.170749 9.042090 24 H 4.690699 5.760556 6.266145 7.669543 8.442355 25 H 2.731676 3.975296 4.432220 5.777753 6.605640 26 O 1.431322 2.407470 2.824846 3.911584 4.872928 27 H 1.955058 3.151037 3.728508 4.709567 5.692066 28 H 1.098689 2.094686 3.406746 4.338784 5.633632 6 7 8 9 10 6 C 0.000000 7 C 1.396827 0.000000 8 C 2.423401 1.394758 0.000000 9 H 3.400453 2.147138 1.083076 0.000000 10 H 2.156470 1.087307 2.150315 2.465951 0.000000 11 H 1.087610 2.157472 3.407367 4.295061 2.484207 12 H 2.159123 3.405324 3.888131 4.971147 4.303984 13 H 3.409919 3.876137 3.402939 4.301775 4.962982 14 O 4.989371 4.716129 3.563124 3.870306 5.645426 15 C 5.953293 4.955464 3.588683 2.957215 5.421744 16 C 6.470540 5.290887 4.059084 3.161899 5.510275 17 C 7.424528 6.162179 5.028777 4.033341 6.218911 18 C 7.889349 6.690002 5.539694 4.629705 6.802053 19 C 7.475803 6.432579 5.207936 4.494844 6.735700 20 C 6.528891 5.603399 4.279302 3.733517 6.087508 21 H 6.485622 5.756221 4.457276 4.159138 6.382620 22 H 8.096195 7.127833 5.956203 5.328916 7.446261 23 H 8.761396 7.531748 6.462169 5.525195 7.545586 24 H 8.019500 6.696726 5.682116 4.631360 6.605810 25 H 6.353583 5.175074 4.047619 3.179169 5.339449 26 O 5.009705 4.234290 3.058744 2.841316 4.824361 27 H 5.885888 5.154849 4.022046 3.769323 5.713409 28 H 6.133353 5.521918 4.185195 4.041540 6.269772 11 12 13 14 15 11 H 0.000000 12 H 2.488712 0.000000 13 H 4.311899 2.498859 0.000000 14 O 6.050467 4.913031 2.613948 0.000000 15 C 6.982478 6.876468 5.129276 3.161948 0.000000 16 C 7.417861 7.696870 6.217723 4.507565 1.398024 17 C 8.317660 8.783985 7.372442 5.510701 2.422843 18 C 8.798034 9.134254 7.609859 5.496600 2.803934 19 C 8.439708 8.458549 6.751306 4.458202 2.423412 20 C 7.553937 7.322575 5.466389 3.133140 1.403020 21 H 7.527571 6.981810 4.959871 2.456803 2.159465 22 H 9.041365 8.972526 7.240736 4.885120 3.405876 23 H 9.624035 10.079120 8.622537 6.501519 3.891137 24 H 8.845961 9.519971 8.254201 6.526307 3.405432 25 H 7.254874 7.641369 6.324503 4.961044 2.149932 26 O 5.997563 5.787314 4.295043 3.485340 2.458093 27 H 6.850270 6.544779 4.965869 4.073080 2.903821 28 H 7.208127 6.438475 4.282770 2.448848 2.149072 16 17 18 19 20 16 C 0.000000 17 C 1.397313 0.000000 18 C 2.422146 1.395260 0.000000 19 C 2.790176 2.413437 1.397511 0.000000 20 C 2.419799 2.791466 2.422611 1.394573 0.000000 21 H 3.404489 3.878981 3.408712 2.157683 1.087550 22 H 3.877729 3.401291 2.159256 1.087575 2.149489 23 H 3.407827 2.157505 1.087239 2.159817 3.407819 24 H 2.153562 1.087829 2.156716 3.401403 3.879213 25 H 1.086920 2.162602 3.409384 3.876953 3.401902 26 O 2.802604 4.196762 5.062201 4.877385 3.750748 27 H 3.086119 4.450729 5.388378 5.282182 4.203171 28 H 3.185757 4.388044 4.781048 4.156669 2.862830 21 22 23 24 25 21 H 0.000000 22 H 2.477596 0.000000 23 H 4.306900 2.490981 0.000000 24 H 4.966685 4.303451 2.487380 0.000000 25 H 4.297851 4.964495 4.308948 2.487154 0.000000 26 O 4.110765 5.846711 6.119192 4.814484 2.411674 27 H 4.585245 6.264405 6.423852 4.979889 2.562826 28 H 2.842072 4.921624 5.846587 5.265484 3.402402 26 27 28 26 O 0.000000 27 H 0.971899 0.000000 28 H 2.087593 2.154518 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.573502 -0.968651 -1.067779 2 6 0 0.558400 -1.247815 -0.081435 3 6 0 1.697539 -0.301023 0.056185 4 6 0 2.976799 -0.854937 0.219783 5 6 0 4.077445 -0.025948 0.415744 6 6 0 3.905029 1.359724 0.489949 7 6 0 2.627620 1.909747 0.360224 8 6 0 1.523348 1.088363 0.133816 9 1 0 0.539879 1.530498 0.032038 10 1 0 2.488740 2.985159 0.440468 11 1 0 4.762192 2.007731 0.658031 12 1 0 5.071413 -0.457149 0.508234 13 1 0 3.081786 -1.936130 0.194717 14 8 0 0.519072 -2.304279 0.554842 15 6 0 -1.747471 -0.301092 -0.365993 16 6 0 -2.382649 0.807215 -0.934038 17 6 0 -3.477909 1.393188 -0.294096 18 6 0 -3.957872 0.865415 0.905004 19 6 0 -3.329832 -0.248492 1.468753 20 6 0 -2.234010 -0.835369 0.836626 21 1 0 -1.754658 -1.709733 1.270763 22 1 0 -3.696213 -0.667372 2.403165 23 1 0 -4.808615 1.324292 1.402755 24 1 0 -3.968132 2.252511 -0.746444 25 1 0 -1.996304 1.224404 -1.860367 26 8 0 -0.061549 -0.185694 -2.151090 27 1 0 -0.474194 -0.515339 -2.966962 28 1 0 -0.883682 -1.961033 -1.422864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0671088 0.3187407 0.2983411 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1005.9394964084 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997225 -0.073751 0.003963 -0.009340 Ang= -8.54 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) = -686.854933043 A.U. after 17 cycles NFock= 17 Conv=0.58D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1136803008 words. Actual scratch disk usage= 1120858304 words. GetIJB would need an additional 55112386 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054424074D+00 E2= -0.2889925456D+00 alpha-beta T2 = 0.5401003427D+00 E2= -0.1551154769D+01 beta-beta T2 = 0.1054424074D+00 E2= -0.2889925456D+00 ANorm= 0.1323247958D+01 E2 = -0.2129139860D+01 EUMP2 = -0.68898407290271D+03 IDoAtm=1111111111111111111111111111 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=3.55D-03 Max=4.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.18D-03 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-04 Max=9.52D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.03D-04 Max=7.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.50D-05 Max=2.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.29D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.13D-05 Max=3.15D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.29D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.30D-06 Max=2.17D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.12D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.57D-07 Max=3.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.41D-08 Max=1.90D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-08 Max=7.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.08D-09 Max=2.65D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.15D-09 Max=7.46D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-09 Max=2.40D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.84D-10 Max=4.86D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.05D-11 Max=1.63D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.15D-11 Max=5.99D-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 0.003545578 0.002185224 -0.000785394 2 6 -0.001276783 -0.004116974 -0.001859023 3 6 -0.000795946 0.001734799 0.002405635 4 6 -0.002019961 0.001307503 -0.001621432 5 6 0.001685777 -0.000117106 0.000142781 6 6 -0.000641658 -0.000248383 0.000240038 7 6 0.000114951 0.000087894 0.000268536 8 6 0.000694285 -0.002146847 -0.000526453 9 1 -0.001356765 0.000524010 -0.003538235 10 1 0.000239916 -0.000142856 -0.000145528 11 1 0.000049400 -0.000199254 -0.000192848 12 1 -0.000445543 0.000388852 0.000385511 13 1 0.000315159 -0.000766221 0.000446190 14 8 0.001401860 0.000027915 0.002306915 15 6 -0.001941043 0.000127218 0.000399741 16 6 0.002066852 0.000389586 0.001192069 17 6 0.000035049 -0.000865984 -0.000705673 18 6 -0.000048775 0.000165427 0.000436267 19 6 -0.000194193 0.000020268 0.000143710 20 6 0.000320040 -0.000178353 -0.000723540 21 1 0.000123272 0.000315189 0.000023010 22 1 0.000006291 0.000201695 -0.000166713 23 1 -0.000160366 -0.000057955 -0.000145886 24 1 0.000148946 0.000201770 0.000439511 25 1 -0.000537277 0.000406725 0.000236545 26 8 -0.001036799 0.000000865 0.001471066 27 1 0.000029988 0.000686010 -0.000426877 28 1 -0.000322257 0.000068984 0.000300078 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116974 RMS 0.001130034 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 0.009465945 RMS 0.001513231 Search for a local minimum. Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 23 22 DE= 3.30D-03 DEPred=-3.72D-04 R=-8.87D+00 Trust test=-8.87D+00 RLast= 1.67D+00 DXMaxT set to 8.19D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00315 0.00776 0.01699 0.01992 Eigenvalues --- 0.02341 0.02577 0.02687 0.02766 0.02816 Eigenvalues --- 0.02829 0.02833 0.02841 0.02850 0.02854 Eigenvalues --- 0.02858 0.02860 0.02865 0.02871 0.02932 Eigenvalues --- 0.02945 0.03064 0.03679 0.06465 0.07065 Eigenvalues --- 0.08364 0.13758 0.15933 0.15989 0.15999 Eigenvalues --- 0.16001 0.16008 0.16018 0.16038 0.16066 Eigenvalues --- 0.16127 0.17085 0.19200 0.21507 0.22005 Eigenvalues --- 0.22034 0.22045 0.22206 0.23726 0.23851 Eigenvalues --- 0.25087 0.25822 0.29395 0.30695 0.32138 Eigenvalues --- 0.33043 0.33173 0.33224 0.33237 0.33249 Eigenvalues --- 0.33254 0.33287 0.33347 0.33501 0.33699 Eigenvalues --- 0.36491 0.44222 0.44692 0.49691 0.50112 Eigenvalues --- 0.50473 0.50642 0.51821 0.55558 0.55857 Eigenvalues --- 0.56236 0.56496 0.56634 0.56695 0.56935 Eigenvalues --- 0.61047 0.65685 0.98575 RFO step: Lambda=-9.13806113D-05 EMin= 1.57599216D-03 Quartic linear search produced a step of -0.85673. Iteration 1 RMS(Cart)= 0.23088532 RMS(Int)= 0.06233919 Iteration 2 RMS(Cart)= 0.15109761 RMS(Int)= 0.02464378 Iteration 3 RMS(Cart)= 0.10466901 RMS(Int)= 0.00344859 Iteration 4 RMS(Cart)= 0.00587599 RMS(Int)= 0.00003970 Iteration 5 RMS(Cart)= 0.00001402 RMS(Int)= 0.00003882 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88578 -0.00099 0.00670 -0.00133 0.00536 2.89115 R2 2.87608 0.00039 -0.00669 0.00311 -0.00358 2.87250 R3 2.70481 -0.00132 -0.00276 -0.00271 -0.00547 2.69934 R4 2.07622 0.00002 0.00027 -0.00002 0.00025 2.07647 R5 2.81118 -0.00290 0.00469 -0.00131 0.00338 2.81456 R6 2.33174 -0.00048 0.00020 0.00001 0.00021 2.33194 R7 2.65242 -0.00130 0.00087 -0.00019 0.00067 2.65309 R8 2.65018 -0.00194 0.00186 -0.00075 0.00109 2.65126 R9 2.63008 0.00103 -0.00006 0.00014 0.00010 2.63018 R10 2.05332 0.00044 -0.00045 0.00032 -0.00014 2.05318 R11 2.64246 -0.00001 -0.00021 -0.00017 -0.00036 2.64210 R12 2.05491 -0.00002 0.00006 -0.00003 0.00003 2.05493 R13 2.63962 0.00050 -0.00061 -0.00006 -0.00066 2.63896 R14 2.05528 -0.00013 0.00004 -0.00006 -0.00002 2.05526 R15 2.63571 0.00013 0.00058 0.00005 0.00061 2.63632 R16 2.05471 0.00003 0.00022 0.00002 0.00024 2.05496 R17 2.04672 0.00316 -0.00075 0.00096 0.00021 2.04693 R18 2.64188 0.00018 -0.00006 -0.00001 -0.00008 2.64181 R19 2.65132 -0.00028 -0.00210 0.00021 -0.00189 2.64943 R20 2.64054 -0.00041 -0.00096 0.00038 -0.00059 2.63995 R21 2.05398 -0.00068 -0.00058 -0.00032 -0.00090 2.05308 R22 2.63666 0.00026 0.00097 -0.00046 0.00050 2.63717 R23 2.05570 -0.00008 -0.00021 -0.00005 -0.00026 2.05544 R24 2.64091 -0.00014 -0.00020 0.00055 0.00036 2.64127 R25 2.05458 0.00005 0.00007 -0.00004 0.00003 2.05462 R26 2.63536 0.00018 0.00044 -0.00091 -0.00046 2.63490 R27 2.05522 0.00000 -0.00024 0.00010 -0.00014 2.05508 R28 2.05517 -0.00023 0.00179 -0.00042 0.00137 2.05654 R29 1.83662 0.00003 0.00257 0.00096 0.00353 1.84016 A1 1.93274 -0.00107 -0.01930 -0.01071 -0.02999 1.90276 A2 1.90047 -0.00104 0.00926 0.00666 0.01592 1.91639 A3 1.82646 0.00138 -0.00432 0.00448 0.00013 1.82659 A4 1.96596 -0.00005 0.01462 -0.00203 0.01264 1.97860 A5 1.90439 0.00055 0.00217 0.00144 0.00361 1.90800 A6 1.92886 0.00032 -0.00415 0.00056 -0.00362 1.92524 A7 2.10713 -0.00947 0.01018 -0.00107 0.00903 2.11616 A8 2.05552 0.00794 -0.00767 0.00258 -0.00517 2.05035 A9 2.11956 0.00161 -0.00306 -0.00110 -0.00423 2.11533 A10 2.04601 0.00395 -0.00393 -0.00090 -0.00465 2.04136 A11 2.14188 -0.00607 0.00885 -0.00029 0.00874 2.15062 A12 2.09177 0.00218 -0.00217 0.00068 -0.00136 2.09041 A13 2.09684 -0.00138 0.00127 -0.00042 0.00084 2.09768 A14 2.06924 0.00145 -0.00025 0.00102 0.00077 2.07001 A15 2.11709 -0.00007 -0.00102 -0.00058 -0.00160 2.11549 A16 2.09463 -0.00010 0.00101 -0.00019 0.00084 2.09547 A17 2.09283 0.00007 -0.00067 0.00011 -0.00058 2.09225 A18 2.09571 0.00004 -0.00033 0.00009 -0.00026 2.09546 A19 2.09213 0.00039 -0.00126 0.00022 -0.00103 2.09110 A20 2.09606 -0.00025 0.00027 -0.00004 0.00021 2.09627 A21 2.09495 -0.00013 0.00103 -0.00014 0.00086 2.09581 A22 2.10276 -0.00060 0.00114 -0.00002 0.00113 2.10388 A23 2.09372 0.00027 -0.00079 -0.00003 -0.00081 2.09291 A24 2.08670 0.00033 -0.00035 0.00003 -0.00031 2.08639 A25 2.08758 -0.00048 0.00058 -0.00036 0.00017 2.08775 A26 2.10832 -0.00182 -0.00768 -0.00148 -0.00917 2.09916 A27 2.08721 0.00230 0.00705 0.00189 0.00893 2.09615 A28 2.10694 -0.00180 0.01152 -0.00260 0.00892 2.11586 A29 2.08945 0.00170 -0.01161 0.00258 -0.00903 2.08042 A30 2.08589 0.00011 0.00086 0.00020 0.00102 2.08691 A31 2.09728 -0.00008 -0.00142 0.00016 -0.00121 2.09607 A32 2.08183 0.00019 0.00432 0.00147 0.00589 2.08772 A33 2.10362 -0.00011 -0.00251 -0.00184 -0.00424 2.09938 A34 2.09972 0.00004 0.00024 -0.00034 -0.00011 2.09960 A35 2.08755 0.00002 0.00129 -0.00040 0.00093 2.08848 A36 2.09572 -0.00006 -0.00137 0.00071 -0.00062 2.09511 A37 2.08701 0.00004 0.00160 -0.00012 0.00149 2.08849 A38 2.09783 0.00004 -0.00067 0.00026 -0.00040 2.09743 A39 2.09830 -0.00009 -0.00089 -0.00017 -0.00104 2.09726 A40 2.10100 -0.00012 -0.00316 0.00064 -0.00251 2.09848 A41 2.09692 -0.00021 0.00128 -0.00218 -0.00090 2.09602 A42 2.08526 0.00033 0.00189 0.00153 0.00342 2.08868 A43 2.09528 0.00001 0.00204 -0.00051 0.00153 2.09681 A44 2.08918 0.00013 -0.00181 -0.00054 -0.00235 2.08684 A45 2.09871 -0.00014 -0.00023 0.00105 0.00083 2.09954 A46 1.87335 0.00004 -0.00654 -0.00162 -0.00816 1.86519 D1 -1.68037 0.00203 0.26014 -0.01711 0.24309 -1.43728 D2 1.50814 -0.00001 0.16804 -0.02703 0.14098 1.64913 D3 0.49039 0.00053 0.27188 -0.02228 0.24960 0.73999 D4 -2.60428 -0.00151 0.17978 -0.03220 0.14749 -2.45679 D5 2.55306 0.00114 0.26919 -0.01607 0.25318 2.80625 D6 -0.54161 -0.00090 0.17709 -0.02599 0.15107 -0.39053 D7 2.34699 -0.00233 -0.21195 -0.01903 -0.23098 2.11601 D8 -0.84063 -0.00188 -0.17284 -0.01428 -0.18712 -1.02775 D9 0.21405 -0.00017 -0.22001 -0.01837 -0.23839 -0.02434 D10 -2.97357 0.00028 -0.18090 -0.01362 -0.19453 3.11508 D11 -1.93482 -0.00094 -0.22645 -0.01874 -0.24518 -2.18001 D12 1.16074 -0.00050 -0.18734 -0.01399 -0.20132 0.95942 D13 2.45486 0.00161 0.28123 0.05728 0.33851 2.79337 D14 -1.67730 -0.00055 0.27328 0.04700 0.32027 -1.35703 D15 0.45786 0.00036 0.28346 0.04783 0.33130 0.78916 D16 -2.45096 -0.00327 -0.57380 0.00997 -0.56379 -3.01475 D17 0.78096 -0.00421 -0.62784 0.01657 -0.61117 0.16978 D18 0.64197 -0.00100 -0.47815 0.02036 -0.45788 0.18409 D19 -2.40930 -0.00194 -0.53219 0.02696 -0.50526 -2.91456 D20 -3.09004 -0.00010 -0.02425 0.00174 -0.02256 -3.11260 D21 0.04606 -0.00015 -0.02382 0.00538 -0.01849 0.02758 D22 -0.03605 0.00035 0.02834 -0.00471 0.02366 -0.01239 D23 3.10005 0.00031 0.02877 -0.00107 0.02774 3.12778 D24 3.06005 0.00077 0.04573 -0.00311 0.04258 3.10263 D25 -0.06852 0.00022 0.01933 -0.00734 0.01199 -0.05653 D26 0.01106 -0.00027 -0.00965 0.00373 -0.00593 0.00513 D27 -3.11751 -0.00081 -0.03605 -0.00049 -0.03652 3.12916 D28 0.03333 -0.00018 -0.02530 0.00516 -0.02014 0.01319 D29 -3.10531 -0.00041 -0.02773 0.00069 -0.02704 -3.13235 D30 -3.10261 -0.00014 -0.02574 0.00142 -0.02433 -3.12694 D31 0.04193 -0.00037 -0.02818 -0.00306 -0.03124 0.01070 D32 -0.00569 -0.00014 0.00363 -0.00467 -0.00104 -0.00673 D33 3.12549 0.00014 0.01121 -0.00011 0.01111 3.13661 D34 3.13295 0.00010 0.00606 -0.00019 0.00588 3.13882 D35 -0.01906 0.00038 0.01365 0.00438 0.01803 -0.00103 D36 -0.01940 0.00021 0.01513 0.00373 0.01887 -0.00053 D37 3.11710 0.00044 0.02121 0.00012 0.02133 3.13844 D38 3.13260 -0.00007 0.00755 -0.00084 0.00672 3.13932 D39 -0.01408 0.00016 0.01363 -0.00444 0.00919 -0.00489 D40 0.01658 0.00001 -0.01202 -0.00326 -0.01529 0.00129 D41 -3.13787 0.00051 0.01421 0.00089 0.01511 -3.12277 D42 -3.11994 -0.00023 -0.01807 0.00033 -0.01775 -3.13769 D43 0.00879 0.00028 0.00815 0.00448 0.01265 0.02144 D44 3.11717 0.00017 0.01800 0.00213 0.02006 3.13723 D45 -0.05694 0.00015 0.04994 -0.00496 0.04493 -0.01201 D46 0.02152 -0.00031 -0.02104 -0.00267 -0.02370 -0.00218 D47 3.13059 -0.00034 0.01091 -0.00976 0.00117 3.13176 D48 -3.11450 -0.00011 -0.02351 -0.00096 -0.02454 -3.13904 D49 0.02395 -0.00011 -0.02058 -0.00087 -0.02151 0.00244 D50 -0.01838 0.00028 0.01513 0.00366 0.01880 0.00042 D51 3.12008 0.00028 0.01806 0.00374 0.02183 -3.14128 D52 -0.01661 0.00017 0.01921 -0.00045 0.01875 0.00214 D53 -3.13679 -0.00014 -0.00275 0.00103 -0.00170 -3.13849 D54 -3.12527 0.00019 -0.01312 0.00667 -0.00648 -3.13175 D55 0.03774 -0.00012 -0.03508 0.00815 -0.02693 0.01081 D56 0.00833 0.00002 -0.01124 0.00258 -0.00865 -0.00032 D57 3.13886 0.00000 0.00037 -0.00023 0.00014 3.13900 D58 3.12841 0.00032 0.01081 0.00108 0.01190 3.14031 D59 -0.02425 0.00031 0.02242 -0.00173 0.02069 -0.00356 D60 -0.00520 -0.00004 0.00534 -0.00159 0.00376 -0.00145 D61 3.14150 -0.00006 0.00091 -0.00026 0.00064 -3.14104 D62 -3.13573 -0.00003 -0.00628 0.00122 -0.00504 -3.14077 D63 0.01098 -0.00004 -0.01071 0.00255 -0.00816 0.00282 D64 0.01030 -0.00011 -0.00734 -0.00154 -0.00890 0.00140 D65 -3.12814 -0.00011 -0.01029 -0.00162 -0.01194 -3.14008 D66 -3.13638 -0.00009 -0.00294 -0.00287 -0.00581 3.14100 D67 0.00837 -0.00009 -0.00589 -0.00295 -0.00885 -0.00048 Item Value Threshold Converged? Maximum Force 0.009466 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 1.600379 0.001800 NO RMS Displacement 0.432368 0.001200 NO Predicted change in Energy=-1.049885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000949 -0.331547 -0.363567 2 6 0 -0.098921 -0.633835 1.132872 3 6 0 0.961895 -0.195651 2.082071 4 6 0 0.860651 -0.653533 3.405392 5 6 0 1.796272 -0.257282 4.356597 6 6 0 2.832118 0.611651 4.000551 7 6 0 2.929633 1.074022 2.686453 8 6 0 2.001652 0.675585 1.723980 9 1 0 2.094211 1.024734 0.702794 10 1 0 3.732891 1.752229 2.408376 11 1 0 3.560930 0.925440 4.744351 12 1 0 1.717988 -0.621856 5.378091 13 1 0 0.040516 -1.317268 3.664829 14 8 0 -1.119301 -1.201406 1.532213 15 6 0 -0.488933 1.084992 -0.616582 16 6 0 0.339033 2.043396 -1.208436 17 6 0 -0.137372 3.337001 -1.434787 18 6 0 -1.439587 3.681563 -1.070079 19 6 0 -2.267676 2.724885 -0.476278 20 6 0 -1.797056 1.431961 -0.250406 21 1 0 -2.441439 0.685909 0.210587 22 1 0 -3.283832 2.985644 -0.189767 23 1 0 -1.807485 4.689623 -1.244979 24 1 0 0.511935 4.076288 -1.898390 25 1 0 1.355846 1.777935 -1.484088 26 8 0 1.337174 -0.557950 -0.814847 27 1 0 1.293743 -0.671053 -1.781050 28 1 0 -0.687684 -1.044509 -0.837781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529929 0.000000 3 C 2.631165 1.489400 0.000000 4 C 3.879152 2.466883 1.403954 0.000000 5 C 5.050609 3.758451 2.423521 1.391831 0.000000 6 C 5.286839 4.285534 2.798220 2.416937 1.398138 7 C 4.455944 3.808218 2.418541 2.789624 2.417903 8 C 3.061859 2.544876 1.402988 2.428083 2.800553 9 H 2.712632 2.783100 2.161917 3.412080 3.883634 10 H 5.094426 4.690734 3.402812 3.877047 3.403556 11 H 6.351717 5.372953 3.885815 3.402568 2.159444 12 H 5.999928 4.617703 3.408383 2.151178 1.087424 13 H 4.147432 2.626276 2.147577 1.086496 2.164439 14 O 2.367615 1.234012 2.375976 2.780139 4.167623 15 C 1.520060 2.483358 3.320794 4.584771 5.635279 16 C 2.543316 3.583447 4.028489 5.369630 6.195665 17 C 3.824250 4.728836 5.104538 6.351988 7.085053 18 C 4.321961 5.027230 5.544001 6.641837 7.445408 19 C 3.808036 4.309741 5.050229 6.022251 6.983243 20 C 2.521029 3.010753 3.962497 4.977706 6.081943 21 H 2.707421 2.842486 3.982748 4.785884 6.003100 22 H 4.671589 4.999366 5.771315 6.583732 7.549401 23 H 5.409202 6.075572 6.527222 7.569294 8.296782 24 H 4.695294 5.634443 5.856278 7.114978 7.717138 25 H 2.746129 3.844667 4.094842 5.483090 6.200781 26 O 1.428429 2.421103 2.943506 4.248133 5.200482 27 H 1.948291 3.229836 3.906383 5.204523 6.172070 28 H 1.098821 2.097324 3.459365 4.533731 5.811310 6 7 8 9 10 6 C 0.000000 7 C 1.396477 0.000000 8 C 2.424157 1.395083 0.000000 9 H 3.404460 2.152966 1.083186 0.000000 10 H 2.155767 1.087435 2.150523 2.474577 0.000000 11 H 1.087598 2.157674 3.408287 4.300617 2.483935 12 H 2.158805 3.404261 3.887975 4.971036 4.302943 13 H 3.409762 3.875885 3.403588 4.298406 4.963277 14 O 4.999357 4.785781 3.646946 3.996285 5.747641 15 C 5.707131 4.753604 3.442217 2.901210 5.236351 16 C 5.949698 4.777139 3.637894 2.787673 4.968338 17 C 6.766705 5.613574 4.651490 3.859507 5.679818 18 C 7.306375 6.324625 5.355818 4.763354 6.525067 19 C 7.107437 6.303986 5.221870 4.827710 6.728603 20 C 6.338201 5.576276 4.347469 4.026957 6.144266 21 H 6.494593 5.926969 4.693775 4.574844 6.640005 22 H 7.784565 7.108733 6.077429 5.793546 7.583275 23 H 8.103786 7.139259 6.279867 5.696355 7.257482 24 H 7.223881 5.989963 5.187060 4.310653 5.858672 25 H 5.798350 4.512839 3.453106 2.427951 4.560951 26 O 5.175991 4.178320 2.899790 2.319748 4.633093 27 H 6.118728 5.067544 3.820969 3.112222 5.419689 28 H 6.208166 5.476621 4.093149 3.793953 6.156359 11 12 13 14 15 11 H 0.000000 12 H 2.488410 0.000000 13 H 4.311429 2.496553 0.000000 14 O 6.061836 4.814235 2.430360 0.000000 15 C 6.720599 6.612105 4.937777 3.200359 0.000000 16 C 6.860475 7.237915 5.927216 4.490727 1.397983 17 C 7.594393 8.095073 6.906515 5.510391 2.421694 18 C 8.149170 8.370698 7.042611 5.542372 2.802068 19 C 8.029048 7.833251 6.230210 4.557254 2.423399 20 C 7.342491 6.946486 5.124841 3.251416 1.402019 21 H 7.526010 6.761226 4.701553 2.656445 2.157720 22 H 8.685662 8.308628 6.665152 5.018147 3.406774 23 H 8.880373 9.192704 7.975215 6.549092 3.889322 24 H 7.959285 8.744958 7.762865 6.502616 3.404794 25 H 6.662026 7.278711 6.149937 4.909266 2.153125 26 O 6.168486 6.204965 4.724975 3.457889 2.464393 27 H 7.090118 7.171868 5.625457 4.133009 2.760002 28 H 7.286399 6.678544 4.569263 2.414080 2.150163 16 17 18 19 20 16 C 0.000000 17 C 1.397000 0.000000 18 C 2.422028 1.395528 0.000000 19 C 2.792027 2.414875 1.397700 0.000000 20 C 2.419618 2.790427 2.420817 1.394329 0.000000 21 H 3.404030 3.878694 3.408483 2.158565 1.088273 22 H 3.879519 3.402020 2.158818 1.087500 2.151304 23 H 3.407549 2.157519 1.087256 2.159369 3.406119 24 H 2.153736 1.087691 2.156465 3.402195 3.878112 25 H 1.086445 2.159356 3.407293 3.878442 3.403302 26 O 2.813930 4.210612 5.074348 4.887390 3.755228 27 H 2.933870 4.269952 5.188625 5.091025 4.039626 28 H 3.275162 4.456106 4.791145 4.103095 2.776440 21 22 23 24 25 21 H 0.000000 22 H 2.481671 0.000000 23 H 4.307006 2.489301 0.000000 24 H 4.966374 4.303109 2.486530 0.000000 25 H 4.299282 4.965928 4.306015 2.483195 0.000000 26 O 4.108116 5.856747 6.132774 4.830242 2.429936 27 H 4.445171 6.071063 6.216256 4.812716 2.467709 28 H 2.677513 4.837565 5.856623 5.365308 3.543997 26 27 28 26 O 0.000000 27 H 0.973769 0.000000 28 H 2.082622 2.226045 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.643348 -1.152205 -1.093075 2 6 0 0.554448 -1.395313 -0.172821 3 6 0 1.616495 -0.365720 0.001265 4 6 0 2.750494 -0.739526 0.739779 5 6 0 3.768333 0.180661 0.973128 6 6 0 3.657362 1.486370 0.485686 7 6 0 2.526453 1.861812 -0.242489 8 6 0 1.504998 0.944118 -0.488908 9 1 0 0.639031 1.238049 -1.069423 10 1 0 2.437049 2.877735 -0.619878 11 1 0 4.450162 2.207327 0.671578 12 1 0 4.648367 -0.116780 1.538425 13 1 0 2.811200 -1.754979 1.121411 14 8 0 0.577035 -2.451237 0.465380 15 6 0 -1.686154 -0.338262 -0.344319 16 6 0 -2.117344 0.902669 -0.822359 17 6 0 -3.080882 1.628465 -0.117786 18 6 0 -3.616726 1.122028 1.067072 19 6 0 -3.184879 -0.117536 1.547232 20 6 0 -2.224929 -0.846335 0.846161 21 1 0 -1.889004 -1.812224 1.218385 22 1 0 -3.598116 -0.519076 2.469543 23 1 0 -4.364764 1.689711 1.615069 24 1 0 -3.413370 2.591895 -0.497690 25 1 0 -1.693643 1.301300 -1.739929 26 8 0 -0.205425 -0.534763 -2.304437 27 1 0 -0.902046 -0.687727 -2.967420 28 1 0 -1.043672 -2.154572 -1.299012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9188854 0.3515173 0.3256201 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7366626996 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.029287 0.000934 -0.000928 Ang= -3.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998961 0.044707 -0.002976 0.008273 Ang= 5.22 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.858287569 A.U. after 14 cycles NFock= 14 Conv=0.37D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152331136 words. Actual scratch disk usage= 1136442752 words. GetIJB would need an additional 55135254 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054884624D+00 E2= -0.2891433436D+00 alpha-beta T2 = 0.5398012275D+00 E2= -0.1550938051D+01 beta-beta T2 = 0.1054884624D+00 E2= -0.2891433436D+00 ANorm= 0.1323169737D+01 E2 = -0.2129224738D+01 EUMP2 = -0.68898751230668D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=6.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.81D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.37D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.44D-05 Max=3.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.56D-05 Max=1.15D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.06D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.42D-06 Max=6.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.35D-06 Max=2.68D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=8.09D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-07 Max=3.19D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.40D-08 Max=1.29D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.74D-08 Max=5.28D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.75D-09 Max=3.06D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.87D-09 Max=9.30D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.65D-10 Max=2.02D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.85D-10 Max=4.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.95D-11 Max=2.23D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.68D-11 Max=1.16D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.43D-11 Max=4.39D-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 0.000674812 -0.000172695 -0.000700838 2 6 0.000522423 0.000895216 0.000261359 3 6 -0.000094054 -0.000540840 -0.000060401 4 6 -0.000024843 0.000046600 0.000126350 5 6 0.000008215 -0.000178610 -0.000088399 6 6 -0.000063076 0.000138021 -0.000043941 7 6 -0.000001514 -0.000012914 -0.000078815 8 6 0.000082566 0.000137178 -0.000335434 9 1 -0.000173219 0.000119702 0.000502414 10 1 0.000000312 0.000004918 0.000033061 11 1 0.000064077 -0.000062328 -0.000023529 12 1 -0.000052773 0.000088535 0.000013883 13 1 0.000054761 -0.000016375 -0.000054812 14 8 -0.000022884 -0.000148722 -0.000429369 15 6 -0.000549305 0.000524014 0.000163635 16 6 -0.000088004 0.000160049 0.000400264 17 6 0.000008479 0.000008222 -0.000235970 18 6 0.000049381 0.000084497 0.000100599 19 6 -0.000110214 -0.000098152 -0.000136160 20 6 0.000193057 -0.000100257 -0.000293186 21 1 0.000041680 -0.000077991 0.000164291 22 1 0.000030654 0.000064967 0.000039163 23 1 -0.000022818 -0.000017795 -0.000051273 24 1 0.000027065 0.000053141 0.000106854 25 1 -0.000107550 -0.000048432 -0.000340544 26 8 -0.000175693 -0.001286471 0.000673133 27 1 -0.000167413 0.000451257 0.000017775 28 1 -0.000104122 -0.000014735 0.000269891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286471 RMS 0.000286045 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 0.000957692 RMS 0.000209451 Search for a local minimum. Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 24 DE= -1.41D-04 DEPred=-1.05D-03 R= 1.34D-01 Trust test= 1.34D-01 RLast= 2.74D-01 DXMaxT set to 8.19D-01 ITU= 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00168 0.00734 0.01631 0.01992 Eigenvalues --- 0.02306 0.02543 0.02697 0.02771 0.02816 Eigenvalues --- 0.02828 0.02835 0.02841 0.02849 0.02853 Eigenvalues --- 0.02857 0.02859 0.02865 0.02870 0.02918 Eigenvalues --- 0.02938 0.03218 0.03539 0.06455 0.07262 Eigenvalues --- 0.08479 0.13743 0.15933 0.15986 0.16000 Eigenvalues --- 0.16000 0.16010 0.16019 0.16028 0.16058 Eigenvalues --- 0.16106 0.17061 0.20500 0.21309 0.22012 Eigenvalues --- 0.22019 0.22087 0.22191 0.23742 0.23949 Eigenvalues --- 0.25110 0.26254 0.29361 0.30816 0.32170 Eigenvalues --- 0.33085 0.33180 0.33224 0.33237 0.33249 Eigenvalues --- 0.33255 0.33296 0.33349 0.33541 0.33881 Eigenvalues --- 0.37666 0.44274 0.44705 0.49719 0.50073 Eigenvalues --- 0.50483 0.50634 0.51820 0.55499 0.55990 Eigenvalues --- 0.56231 0.56512 0.56637 0.56722 0.56944 Eigenvalues --- 0.60975 0.64916 0.98589 RFO step: Lambda=-1.05021899D-04 EMin= 7.86311579D-04 Quartic linear search produced a step of 0.50584. Iteration 1 RMS(Cart)= 0.09731872 RMS(Int)= 0.00236416 Iteration 2 RMS(Cart)= 0.00488360 RMS(Int)= 0.00001984 Iteration 3 RMS(Cart)= 0.00001062 RMS(Int)= 0.00001923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89115 -0.00029 -0.00124 -0.00142 -0.00266 2.88849 R2 2.87250 0.00070 0.00214 0.00188 0.00401 2.87651 R3 2.69934 -0.00041 -0.00114 -0.00029 -0.00142 2.69792 R4 2.07647 -0.00004 -0.00004 -0.00024 -0.00027 2.07620 R5 2.81456 -0.00023 -0.00106 -0.00086 -0.00192 2.81264 R6 2.33194 -0.00005 -0.00001 -0.00013 -0.00015 2.33180 R7 2.65309 -0.00001 -0.00018 -0.00025 -0.00042 2.65267 R8 2.65126 0.00007 -0.00055 0.00007 -0.00047 2.65079 R9 2.63018 -0.00008 0.00008 0.00007 0.00015 2.63033 R10 2.05318 -0.00004 0.00020 -0.00016 0.00004 2.05322 R11 2.64210 0.00005 -0.00006 0.00017 0.00011 2.64220 R12 2.05493 -0.00001 -0.00002 -0.00003 -0.00005 2.05488 R13 2.63896 -0.00006 0.00003 0.00007 0.00010 2.63906 R14 2.05526 0.00001 -0.00004 0.00001 -0.00002 2.05524 R15 2.63632 -0.00009 -0.00003 -0.00017 -0.00019 2.63613 R16 2.05496 -0.00001 -0.00001 -0.00004 -0.00004 2.05491 R17 2.04693 -0.00045 0.00055 -0.00114 -0.00059 2.04634 R18 2.64181 0.00006 0.00000 0.00030 0.00030 2.64211 R19 2.64943 -0.00024 0.00028 -0.00014 0.00014 2.64958 R20 2.63995 0.00006 0.00027 0.00018 0.00045 2.64040 R21 2.05308 0.00000 -0.00011 0.00019 0.00008 2.05317 R22 2.63717 -0.00001 -0.00032 0.00004 -0.00028 2.63689 R23 2.05544 0.00001 -0.00001 0.00002 0.00002 2.05545 R24 2.64127 0.00004 0.00030 0.00024 0.00054 2.64181 R25 2.05462 0.00000 -0.00002 -0.00001 -0.00003 2.05459 R26 2.63490 0.00007 -0.00049 0.00021 -0.00028 2.63462 R27 2.05508 0.00000 0.00007 -0.00004 0.00003 2.05510 R28 2.05654 0.00010 -0.00036 0.00008 -0.00029 2.05625 R29 1.84016 -0.00006 0.00027 -0.00111 -0.00084 1.83931 A1 1.90276 0.00002 -0.00377 0.00623 0.00246 1.90521 A2 1.91639 -0.00063 0.00258 -0.00512 -0.00256 1.91384 A3 1.82659 -0.00006 0.00262 -0.00213 0.00049 1.82707 A4 1.97860 0.00096 -0.00224 0.00292 0.00069 1.97928 A5 1.90800 -0.00027 0.00055 -0.00299 -0.00244 1.90556 A6 1.92524 -0.00010 0.00062 0.00075 0.00136 1.92660 A7 2.11616 0.00071 -0.00144 0.00013 -0.00143 2.11473 A8 2.05035 -0.00082 0.00191 -0.00022 0.00158 2.05193 A9 2.11533 0.00012 -0.00033 0.00131 0.00086 2.11619 A10 2.04136 0.00002 -0.00003 0.00101 0.00093 2.04229 A11 2.15062 -0.00001 -0.00080 -0.00150 -0.00236 2.14827 A12 2.09041 -0.00001 0.00059 0.00023 0.00079 2.09120 A13 2.09768 -0.00002 -0.00032 -0.00030 -0.00063 2.09705 A14 2.07001 -0.00002 0.00054 -0.00006 0.00048 2.07049 A15 2.11549 0.00005 -0.00021 0.00036 0.00015 2.11564 A16 2.09547 0.00001 -0.00017 -0.00004 -0.00021 2.09526 A17 2.09225 0.00000 0.00010 0.00011 0.00021 2.09246 A18 2.09546 -0.00001 0.00007 -0.00008 -0.00001 2.09545 A19 2.09110 0.00002 0.00022 0.00032 0.00054 2.09164 A20 2.09627 0.00000 -0.00005 -0.00004 -0.00009 2.09618 A21 2.09581 -0.00002 -0.00017 -0.00028 -0.00045 2.09537 A22 2.10388 -0.00003 -0.00011 -0.00048 -0.00058 2.10330 A23 2.09291 -0.00002 0.00006 0.00002 0.00007 2.09298 A24 2.08639 0.00005 0.00005 0.00046 0.00050 2.08689 A25 2.08775 0.00003 -0.00026 0.00021 -0.00004 2.08771 A26 2.09916 0.00004 -0.00010 0.00120 0.00109 2.10024 A27 2.09615 -0.00007 0.00036 -0.00132 -0.00098 2.09517 A28 2.11586 0.00044 -0.00229 0.00004 -0.00227 2.11359 A29 2.08042 -0.00037 0.00229 0.00028 0.00255 2.08296 A30 2.08691 -0.00007 0.00001 -0.00034 -0.00034 2.08657 A31 2.09607 0.00008 0.00023 0.00049 0.00071 2.09678 A32 2.08772 0.00002 0.00043 -0.00047 -0.00006 2.08766 A33 2.09938 -0.00010 -0.00066 -0.00002 -0.00071 2.09867 A34 2.09960 -0.00006 -0.00020 -0.00023 -0.00043 2.09917 A35 2.08848 0.00005 -0.00029 0.00006 -0.00024 2.08824 A36 2.09511 0.00001 0.00049 0.00017 0.00066 2.09576 A37 2.08849 -0.00003 -0.00019 -0.00021 -0.00040 2.08809 A38 2.09743 0.00002 0.00020 0.00011 0.00031 2.09774 A39 2.09726 0.00001 0.00000 0.00009 0.00008 2.09734 A40 2.09848 0.00001 0.00059 0.00033 0.00092 2.09941 A41 2.09602 -0.00006 -0.00121 -0.00036 -0.00157 2.09445 A42 2.08868 0.00005 0.00061 0.00003 0.00064 2.08932 A43 2.09681 0.00007 -0.00043 -0.00004 -0.00047 2.09634 A44 2.08684 -0.00011 -0.00012 -0.00003 -0.00015 2.08668 A45 2.09954 0.00004 0.00055 0.00007 0.00062 2.10016 A46 1.86519 -0.00041 -0.00026 -0.00031 -0.00057 1.86462 D1 -1.43728 -0.00038 -0.03063 -0.03535 -0.06598 -1.50325 D2 1.64913 -0.00013 -0.02790 -0.01057 -0.03846 1.61066 D3 0.73999 0.00041 -0.03427 -0.03089 -0.06517 0.67482 D4 -2.45679 0.00067 -0.03154 -0.00611 -0.03765 -2.49444 D5 2.80625 -0.00004 -0.03087 -0.03370 -0.06456 2.74169 D6 -0.39053 0.00021 -0.02814 -0.00892 -0.03705 -0.42758 D7 2.11601 0.00013 0.00831 0.03013 0.03845 2.15446 D8 -1.02775 0.00006 0.00740 0.02134 0.02874 -0.99901 D9 -0.02434 0.00027 0.00931 0.03016 0.03946 0.01512 D10 3.11508 0.00020 0.00840 0.02136 0.02976 -3.13834 D11 -2.18001 -0.00007 0.00968 0.02936 0.03904 -2.14097 D12 0.95942 -0.00015 0.00877 0.02056 0.02934 0.98875 D13 2.79337 0.00001 0.00519 -0.02318 -0.01798 2.77539 D14 -1.35703 0.00024 0.00065 -0.01686 -0.01621 -1.37324 D15 0.78916 0.00050 0.00022 -0.01809 -0.01788 0.77128 D16 -3.01475 0.00038 0.05360 0.08549 0.13910 -2.87565 D17 0.16978 0.00045 0.06154 0.09230 0.15383 0.32362 D18 0.18409 0.00014 0.05070 0.05984 0.11055 0.29464 D19 -2.91456 0.00022 0.05864 0.06665 0.12529 -2.78928 D20 -3.11260 -0.00001 0.00291 0.00212 0.00505 -3.10755 D21 0.02758 0.00005 0.00471 0.00319 0.00792 0.03549 D22 -0.01239 -0.00008 -0.00477 -0.00449 -0.00926 -0.02166 D23 3.12778 -0.00002 -0.00296 -0.00343 -0.00639 3.12139 D24 3.10263 -0.00001 -0.00546 -0.00504 -0.01049 3.09214 D25 -0.05653 0.00011 -0.00535 0.00054 -0.00479 -0.06132 D26 0.00513 0.00007 0.00270 0.00194 0.00464 0.00977 D27 3.12916 0.00019 0.00281 0.00753 0.01034 3.13950 D28 0.01319 0.00004 0.00475 0.00358 0.00833 0.02152 D29 -3.13235 -0.00001 0.00269 0.00303 0.00572 -3.12662 D30 -3.12694 -0.00002 0.00289 0.00248 0.00538 -3.12156 D31 0.01070 -0.00006 0.00084 0.00194 0.00278 0.01348 D32 -0.00673 0.00001 -0.00267 -0.00012 -0.00279 -0.00952 D33 3.13661 0.00002 -0.00100 -0.00083 -0.00183 3.13478 D34 3.13882 0.00006 -0.00061 0.00043 -0.00018 3.13864 D35 -0.00103 0.00006 0.00106 -0.00029 0.00078 -0.00025 D36 -0.00053 -0.00003 0.00061 -0.00244 -0.00183 -0.00236 D37 3.13844 -0.00005 -0.00173 -0.00355 -0.00528 3.13316 D38 3.13932 -0.00003 -0.00106 -0.00173 -0.00279 3.13653 D39 -0.00489 -0.00006 -0.00340 -0.00284 -0.00624 -0.01113 D40 0.00129 -0.00002 -0.00064 0.00151 0.00088 0.00217 D41 -3.12277 -0.00013 -0.00075 -0.00408 -0.00482 -3.12759 D42 -3.13769 0.00001 0.00169 0.00262 0.00432 -3.13337 D43 0.02144 -0.00011 0.00158 -0.00298 -0.00139 0.02005 D44 3.13723 -0.00006 -0.00048 -0.00405 -0.00451 3.13272 D45 -0.01201 0.00011 -0.00676 -0.00385 -0.01061 -0.02262 D46 -0.00218 0.00002 0.00043 0.00477 0.00521 0.00303 D47 3.13176 0.00018 -0.00585 0.00497 -0.00089 3.13087 D48 -3.13904 0.00005 0.00147 0.00426 0.00575 -3.13330 D49 0.00244 0.00012 0.00127 0.00699 0.00827 0.01072 D50 0.00042 -0.00002 0.00057 -0.00438 -0.00381 -0.00339 D51 -3.14128 0.00005 0.00038 -0.00165 -0.00128 3.14062 D52 0.00214 0.00001 -0.00186 -0.00301 -0.00486 -0.00272 D53 -3.13849 -0.00001 0.00076 -0.00106 -0.00030 -3.13880 D54 -3.13175 -0.00016 0.00447 -0.00320 0.00127 -3.13048 D55 0.01081 -0.00018 0.00709 -0.00126 0.00582 0.01663 D56 -0.00032 -0.00004 0.00226 0.00080 0.00306 0.00273 D57 3.13900 0.00001 -0.00014 -0.00034 -0.00049 3.13851 D58 3.14031 -0.00001 -0.00036 -0.00115 -0.00152 3.13879 D59 -0.00356 0.00003 -0.00277 -0.00229 -0.00507 -0.00862 D60 -0.00145 0.00004 -0.00125 -0.00040 -0.00166 -0.00310 D61 -3.14104 -0.00002 -0.00021 -0.00096 -0.00117 3.14098 D62 -3.14077 -0.00001 0.00116 0.00074 0.00189 -3.13888 D63 0.00282 -0.00006 0.00220 0.00018 0.00238 0.00520 D64 0.00140 -0.00001 -0.00016 0.00221 0.00205 0.00345 D65 -3.14008 -0.00007 0.00004 -0.00054 -0.00050 -3.14058 D66 3.14100 0.00005 -0.00120 0.00276 0.00156 -3.14063 D67 -0.00048 -0.00002 -0.00100 0.00001 -0.00099 -0.00148 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.410204 0.001800 NO RMS Displacement 0.098352 0.001200 NO Predicted change in Energy=-8.623683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006994 -0.304474 -0.322865 2 6 0 -0.127200 -0.570549 1.177513 3 6 0 0.957146 -0.178405 2.118630 4 6 0 0.920725 -0.741934 3.403764 5 6 0 1.879404 -0.389254 4.349262 6 6 0 2.866846 0.547524 4.029338 7 6 0 2.895509 1.119549 2.755658 8 6 0 1.947377 0.761650 1.797053 9 1 0 1.984468 1.200220 0.807659 10 1 0 3.658144 1.854074 2.508020 11 1 0 3.612528 0.828445 4.769530 12 1 0 1.855419 -0.838926 5.339035 13 1 0 0.134032 -1.453820 3.637963 14 8 0 -1.168121 -1.094685 1.582920 15 6 0 -0.498584 1.104895 -0.621297 16 6 0 0.322226 2.034445 -1.267061 17 6 0 -0.153322 3.319487 -1.540562 18 6 0 -1.450001 3.682415 -1.174514 19 6 0 -2.271586 2.753795 -0.528743 20 6 0 -1.801501 1.470290 -0.254194 21 1 0 -2.440706 0.746648 0.247568 22 1 0 -3.282979 3.030518 -0.240310 23 1 0 -1.817692 4.683622 -1.385416 24 1 0 0.491129 4.035488 -2.045652 25 1 0 1.335423 1.755616 -1.543007 26 8 0 1.336448 -0.537944 -0.745848 27 1 0 1.306868 -0.691386 -1.706544 28 1 0 -0.686855 -1.030337 -0.789776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528523 0.000000 3 C 2.627995 1.488383 0.000000 4 C 3.865204 2.466518 1.403731 0.000000 5 C 5.039292 3.757568 2.422960 1.391911 0.000000 6 C 5.284556 4.283376 2.797272 2.416905 1.398194 7 C 4.464267 3.805752 2.418210 2.790149 2.418373 8 C 3.074124 2.542135 1.402737 2.428229 2.800530 9 H 2.740094 2.780568 2.162092 3.412223 3.883351 10 H 5.109450 4.688057 3.402644 3.877509 3.403911 11 H 6.349562 5.370785 3.884851 3.402530 2.159429 12 H 5.984258 4.617475 3.407960 2.151357 1.087397 13 H 4.126627 2.627209 2.147691 1.086517 2.164618 14 O 2.367418 1.233933 2.375567 2.793418 4.175847 15 C 1.522183 2.486112 3.357560 4.650411 5.709095 16 C 2.543704 3.600544 4.094232 5.466542 6.312068 17 C 3.825871 4.745629 5.182478 6.488071 7.250984 18 C 4.324680 5.036819 5.616502 6.793809 7.627289 19 C 3.811006 4.308243 5.102067 6.154313 7.134732 20 C 2.524828 3.003014 3.994825 5.068047 6.180516 21 H 2.711679 2.819950 3.987731 4.845273 6.064447 22 H 4.675581 4.993681 5.817254 6.721740 7.707737 23 H 5.411907 6.085448 6.604345 7.737689 8.502301 24 H 4.695891 5.655679 5.942669 7.259783 7.899404 25 H 2.744959 3.866722 4.158259 5.557002 6.294062 26 O 1.427677 2.417157 2.911764 4.175370 5.126115 27 H 1.946921 3.223188 3.875230 5.125125 6.090309 28 H 1.098678 2.096389 3.447804 4.500363 5.779826 6 7 8 9 10 6 C 0.000000 7 C 1.396529 0.000000 8 C 2.423710 1.394981 0.000000 9 H 3.403501 2.152023 1.082875 0.000000 10 H 2.155837 1.087412 2.150719 2.473852 0.000000 11 H 1.087585 2.157437 3.407757 4.299443 2.483631 12 H 2.158828 3.404593 3.887922 4.970728 4.303106 13 H 3.409814 3.876397 3.403745 4.298682 4.963699 14 O 4.996276 4.774017 3.632927 3.975732 5.730954 15 C 5.767598 4.787891 3.456726 2.866452 5.256641 16 C 6.061177 4.862210 3.694579 2.786296 5.041044 17 C 6.915850 5.708994 4.700547 3.817798 5.750281 18 C 7.452704 6.395154 5.376175 4.678236 6.557213 19 C 7.214375 6.336948 5.213215 4.723723 6.722583 20 C 6.402625 5.589645 4.331728 3.941324 6.130648 21 H 6.520088 5.908025 4.653644 4.483481 6.597879 22 H 7.887681 7.127506 6.054357 5.673996 7.557548 23 H 8.268722 7.215634 6.299660 5.603579 7.290402 24 H 7.396988 6.110346 5.254051 4.290710 5.960242 25 H 5.903878 4.617031 3.538143 2.501071 4.670711 26 O 5.130571 4.175943 2.920363 2.419613 4.658291 27 H 6.071966 5.070948 3.846654 3.218467 5.456226 28 H 6.192116 5.479548 4.103910 3.829249 6.170438 11 12 13 14 15 11 H 0.000000 12 H 2.488352 0.000000 13 H 4.311509 2.496981 0.000000 14 O 6.058673 4.828625 2.459225 0.000000 15 C 6.785181 6.696666 5.008845 3.185122 0.000000 16 C 6.980040 7.365287 6.021850 4.487202 1.398143 17 C 7.759135 8.285910 7.048699 5.501897 2.422534 18 C 8.313003 8.590382 7.214570 5.523005 2.802652 19 C 8.148709 8.023131 6.391593 4.526318 2.423009 20 C 7.413601 7.070344 5.238855 3.217959 1.402096 21 H 7.556221 6.847903 4.792298 2.606366 2.157570 22 H 8.803161 8.514977 6.842972 4.981375 3.406763 23 H 9.068243 9.445027 8.167727 6.528537 3.889886 24 H 8.153218 8.952922 7.909710 6.499102 3.405392 25 H 6.774435 7.373232 6.211785 4.915625 2.153269 26 O 6.121025 6.114387 4.637072 3.464966 2.466125 27 H 7.040275 7.068441 5.524546 4.136278 2.768400 28 H 7.269501 6.637931 4.523060 2.421868 2.150127 16 17 18 19 20 16 C 0.000000 17 C 1.397240 0.000000 18 C 2.421809 1.395380 0.000000 19 C 2.791135 2.414710 1.397983 0.000000 20 C 2.419583 2.791194 2.421577 1.394181 0.000000 21 H 3.403867 3.879308 3.409185 2.158680 1.088121 22 H 3.878644 3.401310 2.158128 1.087514 2.151576 23 H 3.407549 2.157559 1.087240 2.159662 3.406674 24 H 2.153812 1.087700 2.156740 3.402403 3.878880 25 H 1.086490 2.159180 3.406895 3.877577 3.403343 26 O 2.813804 4.210791 5.075381 4.888823 3.757852 27 H 2.931351 4.271628 5.197453 5.105077 4.055135 28 H 3.261737 4.446268 4.789619 4.110859 2.789699 21 22 23 24 25 21 H 0.000000 22 H 2.482642 0.000000 23 H 4.307499 2.488189 0.000000 24 H 4.966989 4.302687 2.487296 0.000000 25 H 4.299224 4.965081 4.305832 2.482600 0.000000 26 O 4.111441 5.859061 6.133710 4.829113 2.428143 27 H 4.464394 6.088441 6.225488 4.808717 2.452627 28 H 2.703655 4.851012 5.855160 5.350463 3.523989 26 27 28 26 O 0.000000 27 H 0.973322 0.000000 28 H 2.082819 2.220424 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.621273 -1.084024 -1.118344 2 6 0 0.556038 -1.354394 -0.181743 3 6 0 1.637708 -0.349349 0.005763 4 6 0 2.824337 -0.794780 0.609055 5 6 0 3.862998 0.099163 0.852912 6 6 0 3.717058 1.449478 0.520801 7 6 0 2.531431 1.896492 -0.066364 8 6 0 1.490523 1.005257 -0.327481 9 1 0 0.579489 1.357628 -0.794890 10 1 0 2.413554 2.947810 -0.317957 11 1 0 4.525670 2.149887 0.716794 12 1 0 4.785705 -0.253254 1.307715 13 1 0 2.910276 -1.844375 0.876420 14 8 0 0.561127 -2.422935 0.435334 15 6 0 -1.699925 -0.324790 -0.358664 16 6 0 -2.170606 0.910365 -0.814355 17 6 0 -3.168915 1.585014 -0.106888 18 6 0 -3.704563 1.029945 1.055895 19 6 0 -3.234668 -0.204998 1.512482 20 6 0 -2.238990 -0.881983 0.809590 21 1 0 -1.873396 -1.843680 1.163830 22 1 0 -3.647541 -0.642787 2.418332 23 1 0 -4.479310 1.557411 1.606928 24 1 0 -3.531063 2.544222 -0.470011 25 1 0 -1.746570 1.347793 -1.713972 26 8 0 -0.160501 -0.400214 -2.283828 27 1 0 -0.828405 -0.543402 -2.977194 28 1 0 -1.000329 -2.080434 -1.384004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9539738 0.3436117 0.3179698 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.1197732873 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.023264 0.000931 -0.002641 Ang= -2.69 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) = -686.858249948 A.U. after 14 cycles NFock= 14 Conv=0.57D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1150066800 words. Actual scratch disk usage= 1134221424 words. GetIJB would need an additional 55131392 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1054986814D+00 E2= -0.2891492760D+00 alpha-beta T2 = 0.5398484586D+00 E2= -0.1551001363D+01 beta-beta T2 = 0.1054986814D+00 E2= -0.2891492760D+00 ANorm= 0.1323195307D+01 E2 = -0.2129299915D+01 EUMP2 = -0.68898754986332D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.89D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=7.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.31D-05 Max=3.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.52D-05 Max=1.21D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=6.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=8.82D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-07 Max=3.24D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.51D-08 Max=1.43D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-08 Max=6.87D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.65D-09 Max=2.98D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-09 Max=9.46D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.00D-09 Max=1.41D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.92D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.91D-11 Max=2.55D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.74D-11 Max=1.36D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.43D-11 Max=5.46D-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 0.000257972 0.001181933 -0.000665952 2 6 0.000848974 -0.000535493 -0.000022530 3 6 -0.000475037 0.000043942 0.000287775 4 6 -0.000099050 0.000104934 -0.000073059 5 6 0.000127652 -0.000093379 -0.000019928 6 6 -0.000101883 0.000004809 0.000002747 7 6 -0.000063031 0.000149549 -0.000093331 8 6 0.000196188 -0.000575942 -0.000254453 9 1 -0.000392373 0.000313211 -0.000508249 10 1 0.000038563 -0.000054811 -0.000011397 11 1 0.000039263 -0.000068501 -0.000020231 12 1 -0.000073617 0.000106738 0.000042663 13 1 0.000028933 -0.000079003 0.000020041 14 8 0.000021174 -0.000024762 0.000099065 15 6 -0.000204399 0.000069025 -0.000154217 16 6 0.000168498 0.000287993 0.000550721 17 6 -0.000015415 -0.000226803 -0.000320438 18 6 0.000015834 -0.000054255 0.000277449 19 6 -0.000075265 0.000337441 -0.000238874 20 6 0.000231315 -0.000287860 -0.000238619 21 1 0.000009396 -0.000009302 0.000099767 22 1 0.000000849 -0.000065343 0.000069027 23 1 -0.000056035 -0.000034852 -0.000102279 24 1 0.000025876 0.000095003 0.000160145 25 1 -0.000061807 -0.000133622 -0.000185572 26 8 -0.000185912 -0.000739567 0.001355430 27 1 -0.000000645 0.000434807 -0.000300777 28 1 -0.000206017 -0.000145892 0.000245075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355430 RMS 0.000315340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131362 RMS 0.000360858 Search for a local minimum. Step number 25 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 DE= -3.76D-05 DEPred=-8.62D-05 R= 4.36D-01 Trust test= 4.36D-01 RLast= 3.12D-01 DXMaxT set to 8.19D-01 ITU= 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00140 0.00218 0.00682 0.01536 0.01990 Eigenvalues --- 0.02277 0.02514 0.02728 0.02770 0.02817 Eigenvalues --- 0.02829 0.02835 0.02841 0.02851 0.02854 Eigenvalues --- 0.02858 0.02859 0.02865 0.02871 0.02913 Eigenvalues --- 0.02939 0.03165 0.03587 0.06446 0.07286 Eigenvalues --- 0.08468 0.13737 0.15922 0.15985 0.16000 Eigenvalues --- 0.16000 0.16011 0.16019 0.16027 0.16060 Eigenvalues --- 0.16126 0.17051 0.20297 0.21231 0.22008 Eigenvalues --- 0.22016 0.22088 0.22194 0.23737 0.23929 Eigenvalues --- 0.25116 0.26283 0.29342 0.30872 0.32167 Eigenvalues --- 0.33065 0.33176 0.33224 0.33237 0.33249 Eigenvalues --- 0.33255 0.33295 0.33351 0.33549 0.33872 Eigenvalues --- 0.37599 0.44249 0.44372 0.49914 0.50148 Eigenvalues --- 0.50459 0.50639 0.51825 0.55620 0.56000 Eigenvalues --- 0.56230 0.56507 0.56637 0.56723 0.56936 Eigenvalues --- 0.61170 0.71786 0.98604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-2.71773357D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57306 0.42694 Iteration 1 RMS(Cart)= 0.04105369 RMS(Int)= 0.00047289 Iteration 2 RMS(Cart)= 0.00072031 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88849 -0.00042 0.00114 -0.00094 0.00020 2.88869 R2 2.87651 -0.00002 -0.00171 0.00143 -0.00028 2.87623 R3 2.69792 -0.00044 0.00061 -0.00192 -0.00131 2.69661 R4 2.07620 0.00012 0.00012 0.00004 0.00016 2.07636 R5 2.81264 -0.00100 0.00082 -0.00112 -0.00030 2.81234 R6 2.33180 0.00003 0.00006 -0.00004 0.00002 2.33182 R7 2.65267 -0.00018 0.00018 -0.00015 0.00003 2.65269 R8 2.65079 -0.00028 0.00020 -0.00010 0.00010 2.65089 R9 2.63033 0.00004 -0.00006 0.00000 -0.00007 2.63026 R10 2.05322 0.00004 -0.00002 0.00006 0.00004 2.05326 R11 2.64220 0.00012 -0.00005 0.00002 -0.00003 2.64218 R12 2.05488 0.00000 0.00002 -0.00003 0.00000 2.05488 R13 2.63906 0.00015 -0.00004 0.00000 -0.00004 2.63902 R14 2.05524 0.00000 0.00001 0.00000 0.00001 2.05524 R15 2.63613 -0.00012 0.00008 -0.00009 -0.00001 2.63612 R16 2.05491 -0.00001 0.00002 -0.00001 0.00001 2.05492 R17 2.04634 0.00058 0.00025 0.00001 0.00026 2.04660 R18 2.64211 -0.00004 -0.00013 0.00018 0.00005 2.64216 R19 2.64958 -0.00025 -0.00006 -0.00024 -0.00031 2.64927 R20 2.64040 -0.00005 -0.00019 0.00019 0.00000 2.64040 R21 2.05317 0.00002 -0.00004 0.00002 -0.00002 2.05315 R22 2.63689 0.00007 0.00012 -0.00011 0.00001 2.63690 R23 2.05545 0.00000 -0.00001 -0.00002 -0.00002 2.05543 R24 2.64181 -0.00014 -0.00023 0.00030 0.00007 2.64188 R25 2.05459 0.00001 0.00001 -0.00002 -0.00001 2.05458 R26 2.63462 0.00017 0.00012 -0.00028 -0.00016 2.63446 R27 2.05510 0.00000 -0.00001 -0.00001 -0.00002 2.05508 R28 2.05625 0.00005 0.00012 0.00000 0.00012 2.05637 R29 1.83931 0.00023 0.00036 0.00063 0.00099 1.84030 A1 1.90521 0.00058 -0.00105 -0.00243 -0.00348 1.90173 A2 1.91384 -0.00135 0.00109 -0.00011 0.00098 1.91482 A3 1.82707 0.00018 -0.00021 0.00038 0.00017 1.82725 A4 1.97928 0.00050 -0.00029 0.00184 0.00155 1.98083 A5 1.90556 -0.00019 0.00104 -0.00096 0.00008 1.90564 A6 1.92660 0.00027 -0.00058 0.00112 0.00054 1.92713 A7 2.11473 -0.00213 0.00061 -0.00002 0.00062 2.11536 A8 2.05193 0.00118 -0.00067 0.00012 -0.00052 2.05141 A9 2.11619 0.00095 -0.00037 -0.00006 -0.00040 2.11579 A10 2.04229 0.00123 -0.00040 -0.00010 -0.00048 2.04181 A11 2.14827 -0.00173 0.00101 -0.00043 0.00059 2.14886 A12 2.09120 0.00051 -0.00034 0.00035 0.00002 2.09123 A13 2.09705 -0.00034 0.00027 -0.00027 -0.00001 2.09705 A14 2.07049 0.00021 -0.00020 0.00021 0.00000 2.07049 A15 2.11564 0.00013 -0.00006 0.00007 0.00000 2.11564 A16 2.09526 -0.00002 0.00009 -0.00007 0.00003 2.09529 A17 2.09246 0.00002 -0.00009 0.00007 -0.00002 2.09244 A18 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09543 A19 2.09164 0.00013 -0.00023 0.00022 -0.00001 2.09163 A20 2.09618 -0.00008 0.00004 -0.00009 -0.00006 2.09612 A21 2.09537 -0.00005 0.00019 -0.00013 0.00006 2.09542 A22 2.10330 -0.00015 0.00025 -0.00019 0.00006 2.10336 A23 2.09298 0.00007 -0.00003 -0.00003 -0.00006 2.09292 A24 2.08689 0.00009 -0.00021 0.00021 -0.00001 2.08688 A25 2.08771 -0.00012 0.00002 -0.00010 -0.00008 2.08763 A26 2.10024 -0.00023 -0.00046 -0.00040 -0.00086 2.09939 A27 2.09517 0.00035 0.00042 0.00050 0.00092 2.09609 A28 2.11359 0.00003 0.00097 -0.00006 0.00091 2.11450 A29 2.08296 -0.00009 -0.00109 0.00000 -0.00109 2.08187 A30 2.08657 0.00006 0.00014 0.00008 0.00022 2.08679 A31 2.09678 -0.00002 -0.00030 0.00011 -0.00019 2.09659 A32 2.08766 -0.00005 0.00003 0.00064 0.00067 2.08833 A33 2.09867 0.00007 0.00030 -0.00076 -0.00046 2.09822 A34 2.09917 -0.00001 0.00018 -0.00027 -0.00008 2.09909 A35 2.08824 0.00006 0.00010 0.00000 0.00010 2.08834 A36 2.09576 -0.00005 -0.00028 0.00027 -0.00001 2.09575 A37 2.08809 0.00002 0.00017 0.00002 0.00020 2.08829 A38 2.09774 0.00000 -0.00013 0.00014 0.00001 2.09774 A39 2.09734 -0.00003 -0.00004 -0.00017 -0.00020 2.09714 A40 2.09941 -0.00006 -0.00039 0.00018 -0.00021 2.09920 A41 2.09445 0.00012 0.00067 -0.00082 -0.00015 2.09430 A42 2.08932 -0.00006 -0.00027 0.00063 0.00035 2.08968 A43 2.09634 0.00002 0.00020 -0.00013 0.00007 2.09641 A44 2.08668 -0.00002 0.00006 -0.00049 -0.00043 2.08626 A45 2.10016 0.00000 -0.00026 0.00062 0.00035 2.10051 A46 1.86462 -0.00009 0.00024 -0.00152 -0.00127 1.86335 D1 -1.50325 0.00014 0.02817 -0.01214 0.01603 -1.48722 D2 1.61066 -0.00001 0.01642 -0.01043 0.00600 1.61666 D3 0.67482 0.00024 0.02782 -0.01154 0.01628 0.69110 D4 -2.49444 0.00010 0.01608 -0.00983 0.00624 -2.48820 D5 2.74169 -0.00001 0.02756 -0.01008 0.01748 2.75917 D6 -0.42758 -0.00015 0.01582 -0.00837 0.00745 -0.42013 D7 2.15446 -0.00059 -0.01641 -0.01769 -0.03410 2.12036 D8 -0.99901 -0.00058 -0.01227 -0.01668 -0.02896 -1.02797 D9 0.01512 0.00039 -0.01685 -0.01702 -0.03386 -0.01874 D10 -3.13834 0.00040 -0.01270 -0.01602 -0.02872 3.11612 D11 -2.14097 -0.00017 -0.01667 -0.01905 -0.03571 -2.17668 D12 0.98875 -0.00016 -0.01252 -0.01804 -0.03057 0.95818 D13 2.77539 0.00011 0.00768 0.04989 0.05757 2.83295 D14 -1.37324 0.00020 0.00692 0.04794 0.05486 -1.31838 D15 0.77128 0.00052 0.00763 0.04886 0.05649 0.82777 D16 -2.87565 -0.00013 -0.05939 0.01376 -0.04562 -2.92128 D17 0.32362 -0.00025 -0.06568 0.01721 -0.04847 0.27515 D18 0.29464 0.00002 -0.04720 0.01198 -0.03522 0.25942 D19 -2.78928 -0.00010 -0.05349 0.01543 -0.03806 -2.82733 D20 -3.10755 -0.00003 -0.00216 0.00027 -0.00189 -3.10945 D21 0.03549 -0.00001 -0.00338 0.00278 -0.00061 0.03489 D22 -0.02166 0.00001 0.00395 -0.00309 0.00087 -0.02079 D23 3.12139 0.00003 0.00273 -0.00058 0.00216 3.12355 D24 3.09214 0.00013 0.00448 -0.00135 0.00313 3.09527 D25 -0.06132 0.00025 0.00205 -0.00080 0.00124 -0.06008 D26 0.00977 -0.00001 -0.00198 0.00221 0.00023 0.01000 D27 3.13950 0.00010 -0.00442 0.00275 -0.00166 3.13784 D28 0.02152 -0.00001 -0.00355 0.00292 -0.00063 0.02089 D29 -3.12662 -0.00005 -0.00244 0.00038 -0.00207 -3.12869 D30 -3.12156 -0.00003 -0.00230 0.00034 -0.00196 -3.12352 D31 0.01348 -0.00007 -0.00119 -0.00220 -0.00339 0.01009 D32 -0.00952 0.00001 0.00119 -0.00189 -0.00069 -0.01021 D33 3.13478 0.00003 0.00078 0.00029 0.00107 3.13585 D34 3.13864 0.00005 0.00008 0.00066 0.00074 3.13938 D35 -0.00025 0.00007 -0.00033 0.00284 0.00251 0.00226 D36 -0.00236 -0.00002 0.00078 0.00102 0.00180 -0.00056 D37 3.13316 0.00001 0.00225 -0.00087 0.00138 3.13454 D38 3.13653 -0.00004 0.00119 -0.00116 0.00004 3.13657 D39 -0.01113 -0.00001 0.00266 -0.00305 -0.00038 -0.01151 D40 0.00217 0.00003 -0.00038 -0.00119 -0.00156 0.00061 D41 -3.12759 -0.00009 0.00206 -0.00172 0.00033 -3.12726 D42 -3.13337 0.00000 -0.00184 0.00070 -0.00115 -3.13452 D43 0.02005 -0.00012 0.00059 0.00016 0.00075 0.02080 D44 3.13272 -0.00004 0.00193 0.00079 0.00271 3.13543 D45 -0.02262 0.00009 0.00453 0.00031 0.00483 -0.01778 D46 0.00303 -0.00005 -0.00222 -0.00021 -0.00244 0.00059 D47 3.13087 0.00008 0.00038 -0.00069 -0.00031 3.13056 D48 -3.13330 0.00002 -0.00245 -0.00074 -0.00319 -3.13649 D49 0.01072 0.00004 -0.00353 0.00191 -0.00162 0.00909 D50 -0.00339 0.00004 0.00163 0.00025 0.00187 -0.00152 D51 3.14062 0.00006 0.00055 0.00290 0.00344 -3.13912 D52 -0.00272 0.00005 0.00208 -0.00054 0.00153 -0.00118 D53 -3.13880 -0.00003 0.00013 -0.00017 -0.00004 -3.13884 D54 -3.13048 -0.00008 -0.00054 -0.00007 -0.00061 -3.13109 D55 0.01663 -0.00015 -0.00249 0.00030 -0.00218 0.01445 D56 0.00273 -0.00003 -0.00131 0.00126 -0.00005 0.00269 D57 3.13851 0.00002 0.00021 -0.00012 0.00008 3.13860 D58 3.13879 0.00004 0.00065 0.00088 0.00153 3.14032 D59 -0.00862 0.00010 0.00216 -0.00050 0.00167 -0.00695 D60 -0.00310 0.00002 0.00071 -0.00122 -0.00052 -0.00362 D61 3.14098 -0.00001 0.00050 -0.00014 0.00036 3.14134 D62 -3.13888 -0.00003 -0.00081 0.00015 -0.00065 -3.13953 D63 0.00520 -0.00006 -0.00102 0.00124 0.00022 0.00543 D64 0.00345 -0.00002 -0.00087 0.00047 -0.00040 0.00305 D65 -3.14058 -0.00004 0.00021 -0.00220 -0.00199 3.14062 D66 -3.14063 0.00001 -0.00066 -0.00061 -0.00127 3.14128 D67 -0.00148 -0.00001 0.00042 -0.00328 -0.00286 -0.00434 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.156432 0.001800 NO RMS Displacement 0.040990 0.001200 NO Predicted change in Energy=-4.754200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009248 -0.316931 -0.332167 2 6 0 -0.121726 -0.587456 1.168121 3 6 0 0.959531 -0.183504 2.107546 4 6 0 0.901054 -0.706557 3.408890 5 6 0 1.857086 -0.342017 4.352517 6 6 0 2.864591 0.566279 4.013642 7 6 0 2.916308 1.097088 2.722981 8 6 0 1.970101 0.727793 1.766807 9 1 0 2.024417 1.133391 0.764083 10 1 0 3.695450 1.808614 2.460033 11 1 0 3.608862 0.855759 4.751958 12 1 0 1.814688 -0.759101 5.355847 13 1 0 0.100234 -1.397838 3.656649 14 8 0 -1.159379 -1.115938 1.576290 15 6 0 -0.499530 1.095308 -0.618169 16 6 0 0.331916 2.040146 -1.227147 17 6 0 -0.142752 3.328449 -1.486458 18 6 0 -1.448305 3.679753 -1.141179 19 6 0 -2.279881 2.736297 -0.530578 20 6 0 -1.810828 1.449401 -0.270990 21 1 0 -2.456759 0.714349 0.205054 22 1 0 -3.298271 3.004137 -0.258909 23 1 0 -1.815470 4.683418 -1.340998 24 1 0 0.509823 4.056624 -1.962872 25 1 0 1.351688 1.770415 -1.487433 26 8 0 1.330039 -0.552641 -0.764639 27 1 0 1.299427 -0.649891 -1.733132 28 1 0 -0.694916 -1.038380 -0.797623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528626 0.000000 3 C 2.628409 1.488225 0.000000 4 C 3.869880 2.466032 1.403746 0.000000 5 C 5.042826 3.757168 2.422938 1.391875 0.000000 6 C 5.284418 4.283245 2.797255 2.416881 1.398179 7 C 4.460074 3.805907 2.418192 2.790135 2.418339 8 C 3.068381 2.542448 1.402789 2.428304 2.800565 9 H 2.727819 2.780376 2.161733 3.412090 3.883515 10 H 5.102854 4.688393 3.402652 3.877508 3.403864 11 H 6.349351 5.370665 3.884835 3.402482 2.159384 12 H 5.989638 4.616949 3.407942 2.151309 1.087395 13 H 4.134126 2.626549 2.147724 1.086539 2.164606 14 O 2.367155 1.233945 2.375172 2.787723 4.171984 15 C 1.522035 2.482994 3.345704 4.628775 5.685706 16 C 2.544248 3.584326 4.056932 5.418592 6.255677 17 C 3.826095 4.730913 5.144482 6.429248 7.180898 18 C 4.324219 5.030084 5.592552 6.742576 7.568417 19 C 3.810163 4.311676 5.096933 6.122990 7.101770 20 C 2.523760 3.012124 3.999837 5.054105 6.167624 21 H 2.709696 2.841579 4.012063 4.853704 6.076727 22 H 4.674669 5.002639 5.821515 6.697487 7.683730 23 H 5.411438 6.078368 6.578754 7.680674 8.435565 24 H 4.696447 5.636439 5.894847 7.190047 7.813277 25 H 2.746598 3.844798 4.110409 5.505674 6.230795 26 O 1.426983 2.417518 2.919415 4.198341 5.148536 27 H 1.945816 3.231229 3.883794 5.157743 6.118897 28 H 1.098762 2.096671 3.450799 4.511317 5.789782 6 7 8 9 10 6 C 0.000000 7 C 1.396509 0.000000 8 C 2.423730 1.394975 0.000000 9 H 3.403989 2.152689 1.083012 0.000000 10 H 2.155788 1.087416 2.150713 2.474778 0.000000 11 H 1.087588 2.157456 3.407791 4.300080 2.483616 12 H 2.158806 3.404553 3.887958 4.970896 4.303041 13 H 3.409820 3.876424 3.403853 4.298435 4.963749 14 O 4.996286 4.777406 3.637208 3.981925 5.736146 15 C 5.748987 4.778204 3.452861 2.877913 5.251856 16 C 6.004381 4.813725 3.656457 2.766182 4.996225 17 C 6.850167 5.661819 4.670255 3.818355 5.711084 18 C 7.407224 6.375872 5.371773 4.708904 6.551954 19 C 7.198924 6.346104 5.232056 4.772048 6.746031 20 C 6.402931 5.606586 4.355314 3.985015 6.156836 21 H 6.545535 5.946116 4.694288 4.535311 6.643194 22 H 7.885348 7.151888 6.086133 5.733866 7.598294 23 H 8.217418 7.194957 6.295710 5.637267 7.285779 24 H 7.310688 6.042123 5.208074 4.274993 5.896089 25 H 5.831007 4.541915 3.472689 2.434684 4.590988 26 O 5.141868 4.171493 2.908162 2.379466 4.644266 27 H 6.078999 5.052048 3.820653 3.153061 5.419207 28 H 6.196232 5.476844 4.098534 3.814484 6.163848 11 12 13 14 15 11 H 0.000000 12 H 2.488275 0.000000 13 H 4.311481 2.496921 0.000000 14 O 6.058760 4.822599 2.448262 0.000000 15 C 6.765688 6.669581 4.984933 3.184440 0.000000 16 C 6.920321 7.305491 5.977029 4.477063 1.398169 17 C 7.688084 8.207117 6.989161 5.492407 2.422424 18 C 8.263107 8.518327 7.155352 5.519671 2.802333 19 C 8.131353 7.977049 6.347353 4.531461 2.422843 20 C 7.413195 7.048627 5.213950 3.227661 1.401934 21 H 7.581958 6.851787 4.786758 2.629341 2.157214 22 H 8.799591 8.475247 6.801384 4.991777 3.406707 23 H 9.011019 9.361986 8.101115 6.524841 3.889564 24 H 8.058444 8.857625 7.842062 6.485931 3.405351 25 H 6.697867 7.310493 6.169728 4.901316 2.153694 26 O 6.132656 6.143115 4.666322 3.463301 2.466680 27 H 7.046763 7.108519 5.572004 4.149121 2.743193 28 H 7.273797 6.651414 4.538944 2.420167 2.150116 16 17 18 19 20 16 C 0.000000 17 C 1.397238 0.000000 18 C 2.421753 1.395385 0.000000 19 C 2.791293 2.414885 1.398021 0.000000 20 C 2.419622 2.791176 2.421389 1.394094 0.000000 21 H 3.403770 3.879350 3.409244 2.158869 1.088184 22 H 3.878792 3.401375 2.158062 1.087502 2.151706 23 H 3.407508 2.157564 1.087235 2.159568 3.406435 24 H 2.153862 1.087687 2.156727 3.402525 3.878853 25 H 1.086480 2.158894 3.406673 3.877731 3.403571 26 O 2.816507 4.213431 5.076823 4.889113 3.757248 27 H 2.903171 4.238858 5.162001 5.071869 4.027230 28 H 3.273560 4.455173 4.790240 4.102635 2.776987 21 22 23 24 25 21 H 0.000000 22 H 2.483251 0.000000 23 H 4.307555 2.487890 0.000000 24 H 4.967022 4.302650 2.487284 0.000000 25 H 4.299309 4.965225 4.305568 2.482243 0.000000 26 O 4.109185 5.858984 6.135367 4.832581 2.433001 27 H 4.441470 6.055088 6.188742 4.777817 2.433307 28 H 2.679834 4.838348 5.855754 5.363605 3.543128 26 27 28 26 O 0.000000 27 H 0.973845 0.000000 28 H 2.082660 2.236852 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.627922 -1.096833 -1.120966 2 6 0 0.552011 -1.365446 -0.186995 3 6 0 1.630203 -0.357303 0.002644 4 6 0 2.797080 -0.787392 0.653738 5 6 0 3.831690 0.110530 0.899982 6 6 0 3.701077 1.450155 0.521498 7 6 0 2.535428 1.881983 -0.114917 8 6 0 1.498468 0.986574 -0.377433 9 1 0 0.602957 1.325857 -0.883260 10 1 0 2.429859 2.924970 -0.403893 11 1 0 4.506852 2.153593 0.718349 12 1 0 4.738629 -0.229985 1.393883 13 1 0 2.871614 -1.828741 0.954740 14 8 0 0.556379 -2.431365 0.434629 15 6 0 -1.695703 -0.324607 -0.359321 16 6 0 -2.133247 0.928744 -0.798118 17 6 0 -3.120055 1.615719 -0.086395 18 6 0 -3.675672 1.055705 1.064592 19 6 0 -3.237574 -0.196652 1.505198 20 6 0 -2.254013 -0.886126 0.797574 21 1 0 -1.911454 -1.860595 1.139934 22 1 0 -3.666581 -0.638239 2.401643 23 1 0 -4.441475 1.592595 1.619008 24 1 0 -3.456570 2.589130 -0.436099 25 1 0 -1.694221 1.369844 -1.688695 26 8 0 -0.169851 -0.426962 -2.294731 27 1 0 -0.867496 -0.528750 -2.966524 28 1 0 -1.014962 -2.093363 -1.374750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9436050 0.3464131 0.3202939 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.8452615014 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.60D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002865 0.000523 0.002064 Ang= 0.41 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) = -686.858226720 A.U. after 13 cycles NFock= 13 Conv=0.68D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152511600 words. Actual scratch disk usage= 1136484464 words. GetIJB would need an additional 55133350 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055070964D+00 E2= -0.2891759635D+00 alpha-beta T2 = 0.5398423194D+00 E2= -0.1551023843D+01 beta-beta T2 = 0.1055070964D+00 E2= -0.2891759635D+00 ANorm= 0.1323199347D+01 E2 = -0.2129375770D+01 EUMP2 = -0.68898760249037D+03 IDoAtm=1111111111111111111111111111 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=3.58D-03 Max=6.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.71D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-04 Max=6.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.36D-05 Max=3.08D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.54D-05 Max=1.13D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=2.97D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.41D-06 Max=7.07D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.60D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=8.61D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.47D-08 Max=1.27D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-08 Max=6.27D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.41D-09 Max=2.83D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.09D-09 Max=9.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.98D-10 Max=1.60D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-10 Max=2.61D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.80D-11 Max=1.36D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.47D-11 Max=5.53D-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 -0.000066793 0.001024198 -0.000550306 2 6 0.000619728 -0.000114643 0.000139051 3 6 -0.000283984 -0.000079560 0.000245175 4 6 0.000065413 -0.000019208 0.000045891 5 6 0.000014984 -0.000041646 -0.000019619 6 6 0.000003024 -0.000012618 -0.000016628 7 6 -0.000077751 0.000125818 -0.000057719 8 6 0.000167722 -0.000213714 -0.000260611 9 1 -0.000214228 0.000152472 0.000089792 10 1 0.000036089 -0.000041802 0.000000159 11 1 0.000028185 -0.000038352 -0.000005617 12 1 -0.000043307 0.000072844 0.000028565 13 1 0.000039121 -0.000011780 -0.000014516 14 8 -0.000028844 -0.000105641 -0.000192340 15 6 0.000018836 -0.000003135 -0.000134789 16 6 -0.000091028 0.000283701 0.000468378 17 6 0.000024354 -0.000194087 -0.000306414 18 6 0.000016089 -0.000062629 0.000278020 19 6 -0.000105787 0.000358790 -0.000302878 20 6 0.000221064 -0.000270338 -0.000143011 21 1 -0.000007265 -0.000036875 0.000074207 22 1 0.000007039 -0.000074914 0.000107288 23 1 -0.000035385 -0.000028603 -0.000102396 24 1 0.000013701 0.000083752 0.000133485 25 1 -0.000042246 -0.000110437 -0.000315528 26 8 -0.000127514 -0.000781649 0.000696095 27 1 -0.000002571 0.000287150 -0.000042363 28 1 -0.000148647 -0.000147094 0.000158628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024198 RMS 0.000233817 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 0.000943492 RMS 0.000166690 Search for a local minimum. Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 DE= -5.26D-05 DEPred=-4.75D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.3779D+00 4.6433D-01 Trust test= 1.11D+00 RLast= 1.55D-01 DXMaxT set to 8.19D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 1 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00138 0.00249 0.00594 0.01274 0.01990 Eigenvalues --- 0.02211 0.02456 0.02716 0.02774 0.02817 Eigenvalues --- 0.02828 0.02838 0.02841 0.02846 0.02855 Eigenvalues --- 0.02857 0.02859 0.02865 0.02867 0.02890 Eigenvalues --- 0.02929 0.03028 0.03590 0.06509 0.07297 Eigenvalues --- 0.08444 0.13755 0.15953 0.15986 0.16000 Eigenvalues --- 0.16000 0.16009 0.16024 0.16028 0.16062 Eigenvalues --- 0.16109 0.17075 0.20521 0.21692 0.22003 Eigenvalues --- 0.22038 0.22139 0.22201 0.23605 0.23918 Eigenvalues --- 0.25085 0.26204 0.29454 0.31136 0.32248 Eigenvalues --- 0.33013 0.33169 0.33224 0.33237 0.33248 Eigenvalues --- 0.33254 0.33286 0.33343 0.33510 0.34054 Eigenvalues --- 0.37320 0.43765 0.44376 0.49763 0.50041 Eigenvalues --- 0.50441 0.50640 0.51905 0.55673 0.55993 Eigenvalues --- 0.56193 0.56491 0.56639 0.56721 0.56929 Eigenvalues --- 0.61198 0.64976 0.98590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 RFO step: Lambda=-1.00803370D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79260 -0.29771 -0.49489 Iteration 1 RMS(Cart)= 0.02908012 RMS(Int)= 0.00026110 Iteration 2 RMS(Cart)= 0.00043421 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88869 0.00002 -0.00116 0.00098 -0.00018 2.88850 R2 2.87623 -0.00001 0.00176 -0.00116 0.00060 2.87683 R3 2.69661 -0.00024 -0.00174 -0.00020 -0.00195 2.69466 R4 2.07636 0.00012 -0.00001 0.00047 0.00046 2.07682 R5 2.81234 -0.00020 -0.00119 -0.00069 -0.00187 2.81046 R6 2.33182 0.00001 -0.00006 0.00004 -0.00001 2.33181 R7 2.65269 0.00000 -0.00019 -0.00018 -0.00036 2.65233 R8 2.65089 -0.00005 -0.00016 -0.00018 -0.00034 2.65055 R9 2.63026 0.00001 0.00002 0.00006 0.00008 2.63035 R10 2.05326 -0.00002 0.00005 0.00003 0.00008 2.05334 R11 2.64218 0.00005 0.00003 0.00000 0.00003 2.64220 R12 2.05488 0.00000 -0.00003 0.00001 -0.00002 2.05486 R13 2.63902 0.00004 0.00002 0.00011 0.00013 2.63915 R14 2.05524 0.00001 -0.00001 0.00001 0.00000 2.05524 R15 2.63612 -0.00006 -0.00010 -0.00014 -0.00024 2.63588 R16 2.05492 0.00000 -0.00002 0.00000 -0.00002 2.05490 R17 2.04660 -0.00004 -0.00009 0.00019 0.00010 2.04670 R18 2.64216 -0.00002 0.00019 -0.00022 -0.00003 2.64213 R19 2.64927 -0.00018 -0.00017 -0.00019 -0.00036 2.64891 R20 2.64040 -0.00005 0.00022 -0.00016 0.00006 2.64046 R21 2.05315 0.00006 0.00003 0.00027 0.00030 2.05345 R22 2.63690 0.00004 -0.00013 0.00005 -0.00008 2.63681 R23 2.05543 0.00001 -0.00001 0.00000 -0.00001 2.05542 R24 2.64188 -0.00014 0.00032 -0.00022 0.00011 2.64198 R25 2.05458 0.00000 -0.00002 0.00000 -0.00002 2.05456 R26 2.63446 0.00019 -0.00027 0.00026 -0.00001 2.63444 R27 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R28 2.05637 0.00006 -0.00005 0.00015 0.00010 2.05647 R29 1.84030 0.00001 0.00037 0.00050 0.00086 1.84116 A1 1.90173 0.00064 -0.00154 0.00479 0.00325 1.90498 A2 1.91482 -0.00094 -0.00049 -0.00506 -0.00555 1.90927 A3 1.82725 -0.00008 0.00038 -0.00122 -0.00085 1.82640 A4 1.98083 0.00048 0.00157 0.00132 0.00289 1.98373 A5 1.90564 -0.00024 -0.00115 -0.00011 -0.00126 1.90438 A6 1.92713 0.00011 0.00110 0.00015 0.00124 1.92838 A7 2.11536 -0.00027 -0.00021 -0.00192 -0.00216 2.11319 A8 2.05141 -0.00009 0.00037 0.00149 0.00183 2.05324 A9 2.11579 0.00036 0.00011 0.00045 0.00053 2.11632 A10 2.04181 0.00053 0.00008 0.00203 0.00210 2.04390 A11 2.14886 -0.00062 -0.00070 -0.00229 -0.00300 2.14586 A12 2.09123 0.00009 0.00041 0.00037 0.00077 2.09200 A13 2.09705 -0.00009 -0.00032 -0.00032 -0.00063 2.09641 A14 2.07049 0.00005 0.00024 0.00016 0.00040 2.07089 A15 2.11564 0.00004 0.00008 0.00016 0.00023 2.11587 A16 2.09529 0.00001 -0.00008 0.00002 -0.00007 2.09522 A17 2.09244 0.00001 0.00009 0.00010 0.00019 2.09263 A18 2.09543 -0.00001 -0.00001 -0.00012 -0.00014 2.09530 A19 2.09163 0.00004 0.00026 0.00018 0.00044 2.09208 A20 2.09612 -0.00002 -0.00009 -0.00019 -0.00028 2.09585 A21 2.09542 -0.00001 -0.00018 0.00000 -0.00017 2.09525 A22 2.10336 -0.00006 -0.00024 -0.00026 -0.00049 2.10287 A23 2.09292 0.00001 -0.00001 -0.00002 -0.00003 2.09289 A24 2.08688 0.00004 0.00024 0.00028 0.00052 2.08740 A25 2.08763 0.00001 -0.00008 0.00001 -0.00007 2.08756 A26 2.09939 -0.00008 -0.00014 -0.00027 -0.00042 2.09897 A27 2.09609 0.00007 0.00024 0.00031 0.00055 2.09663 A28 2.11450 0.00034 -0.00040 0.00167 0.00126 2.11576 A29 2.08187 -0.00031 0.00040 -0.00164 -0.00125 2.08062 A30 2.08679 -0.00003 0.00001 -0.00004 -0.00003 2.08676 A31 2.09659 0.00003 0.00020 0.00009 0.00029 2.09688 A32 2.08833 -0.00001 0.00050 0.00012 0.00061 2.08894 A33 2.09822 -0.00002 -0.00071 -0.00016 -0.00087 2.09734 A34 2.09909 -0.00001 -0.00028 -0.00010 -0.00038 2.09871 A35 2.08834 0.00006 -0.00004 0.00036 0.00032 2.08866 A36 2.09575 -0.00005 0.00032 -0.00025 0.00006 2.09582 A37 2.08829 0.00001 -0.00004 0.00019 0.00014 2.08843 A38 2.09774 -0.00001 0.00016 -0.00017 -0.00001 2.09773 A39 2.09714 0.00000 -0.00012 -0.00001 -0.00013 2.09701 A40 2.09920 -0.00006 0.00029 -0.00028 0.00001 2.09921 A41 2.09430 0.00014 -0.00089 0.00078 -0.00011 2.09420 A42 2.08968 -0.00008 0.00060 -0.00051 0.00009 2.08977 A43 2.09641 0.00005 -0.00018 0.00014 -0.00004 2.09638 A44 2.08626 -0.00004 -0.00041 -0.00003 -0.00045 2.08581 A45 2.10051 -0.00001 0.00059 -0.00011 0.00047 2.10098 A46 1.86335 -0.00008 -0.00129 0.00089 -0.00040 1.86294 D1 -1.48722 -0.00011 -0.01994 0.01044 -0.00951 -1.49673 D2 1.61666 -0.00004 -0.01428 0.01139 -0.00289 1.61377 D3 0.69110 0.00029 -0.01935 0.01195 -0.00740 0.68370 D4 -2.48820 0.00037 -0.01369 0.01291 -0.00078 -2.48899 D5 2.75917 -0.00009 -0.01809 0.00896 -0.00913 2.75004 D6 -0.42013 -0.00001 -0.01243 0.00992 -0.00251 -0.42265 D7 2.12036 -0.00013 -0.00800 0.00896 0.00096 2.12132 D8 -1.02797 -0.00018 -0.00873 0.00648 -0.00225 -1.03022 D9 -0.01874 0.00029 -0.00731 0.01105 0.00373 -0.01501 D10 3.11612 0.00024 -0.00804 0.00857 0.00053 3.11664 D11 -2.17668 -0.00001 -0.00898 0.01000 0.00102 -2.17566 D12 0.95818 -0.00007 -0.00971 0.00752 -0.00219 0.95599 D13 2.83295 -0.00018 0.03673 0.00492 0.04164 2.87460 D14 -1.31838 0.00028 0.03546 0.00830 0.04375 -1.27463 D15 0.82777 0.00040 0.03593 0.00923 0.04516 0.87293 D16 -2.92128 0.00014 0.03268 0.00690 0.03958 -2.88170 D17 0.27515 0.00010 0.03772 0.00437 0.04208 0.31724 D18 0.25942 0.00007 0.02680 0.00590 0.03270 0.29212 D19 -2.82733 0.00003 0.03184 0.00336 0.03520 -2.79213 D20 -3.10945 -0.00002 0.00100 -0.00157 -0.00056 -3.11001 D21 0.03489 -0.00001 0.00344 -0.00162 0.00183 0.03672 D22 -0.02079 0.00000 -0.00390 0.00079 -0.00311 -0.02390 D23 3.12355 0.00001 -0.00146 0.00074 -0.00072 3.12282 D24 3.09527 0.00006 -0.00271 0.00194 -0.00076 3.09450 D25 -0.06008 0.00017 -0.00139 0.00580 0.00442 -0.05566 D26 0.01000 0.00000 0.00248 -0.00071 0.00177 0.01177 D27 3.13784 0.00011 0.00380 0.00316 0.00696 -3.13839 D28 0.02089 -0.00002 0.00362 -0.00126 0.00236 0.02325 D29 -3.12869 -0.00003 0.00120 -0.00107 0.00013 -3.12857 D30 -3.12352 -0.00003 0.00111 -0.00121 -0.00009 -3.12361 D31 0.01009 -0.00004 -0.00131 -0.00102 -0.00233 0.00776 D32 -0.01021 0.00004 -0.00193 0.00164 -0.00029 -0.01050 D33 3.13585 0.00002 -0.00005 0.00083 0.00078 3.13663 D34 3.13938 0.00005 0.00050 0.00145 0.00194 3.14133 D35 0.00226 0.00004 0.00237 0.00064 0.00302 0.00527 D36 -0.00056 -0.00004 0.00052 -0.00157 -0.00105 -0.00161 D37 3.13454 -0.00002 -0.00152 -0.00021 -0.00173 3.13282 D38 3.13657 -0.00002 -0.00135 -0.00077 -0.00212 3.13444 D39 -0.01151 0.00000 -0.00339 0.00059 -0.00280 -0.01431 D40 0.00061 0.00002 -0.00080 0.00111 0.00031 0.00092 D41 -3.12726 -0.00009 -0.00212 -0.00274 -0.00486 -3.13212 D42 -3.13452 0.00000 0.00123 -0.00024 0.00098 -3.13354 D43 0.02080 -0.00011 -0.00009 -0.00410 -0.00419 0.01662 D44 3.13543 -0.00006 -0.00008 -0.00264 -0.00272 3.13271 D45 -0.01778 0.00011 -0.00142 0.00231 0.00090 -0.01689 D46 0.00059 -0.00001 0.00065 -0.00015 0.00050 0.00109 D47 3.13056 0.00016 -0.00069 0.00481 0.00412 3.13468 D48 -3.13649 0.00004 0.00031 0.00192 0.00224 -3.13425 D49 0.00909 0.00006 0.00281 0.00217 0.00498 0.01407 D50 -0.00152 -0.00001 -0.00040 -0.00051 -0.00091 -0.00243 D51 -3.13912 0.00001 0.00210 -0.00027 0.00183 -3.13729 D52 -0.00118 0.00004 -0.00119 0.00139 0.00020 -0.00099 D53 -3.13884 -0.00001 -0.00018 -0.00088 -0.00106 -3.13989 D54 -3.13109 -0.00013 0.00014 -0.00360 -0.00345 -3.13454 D55 0.01445 -0.00019 0.00115 -0.00586 -0.00471 0.00974 D56 0.00269 -0.00006 0.00147 -0.00196 -0.00048 0.00220 D57 3.13860 0.00002 -0.00017 0.00032 0.00015 3.13874 D58 3.14032 0.00000 0.00046 0.00031 0.00078 3.14110 D59 -0.00695 0.00007 -0.00119 0.00259 0.00141 -0.00555 D60 -0.00362 0.00004 -0.00123 0.00130 0.00007 -0.00355 D61 3.14134 -0.00001 -0.00029 0.00085 0.00056 -3.14129 D62 -3.13953 -0.00003 0.00042 -0.00098 -0.00056 -3.14009 D63 0.00543 -0.00008 0.00136 -0.00143 -0.00007 0.00536 D64 0.00305 -0.00001 0.00070 -0.00007 0.00063 0.00367 D65 3.14062 -0.00003 -0.00182 -0.00031 -0.00214 3.13848 D66 3.14128 0.00004 -0.00024 0.00038 0.00014 3.14142 D67 -0.00434 0.00001 -0.00276 0.00014 -0.00262 -0.00696 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.108238 0.001800 NO RMS Displacement 0.029094 0.001200 NO Predicted change in Energy=-2.501147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017568 -0.313868 -0.317406 2 6 0 -0.133657 -0.576091 1.183982 3 6 0 0.953578 -0.180888 2.118646 4 6 0 0.920312 -0.733237 3.408517 5 6 0 1.885686 -0.377072 4.345874 6 6 0 2.874886 0.553375 4.013164 7 6 0 2.899703 1.114946 2.734708 8 6 0 1.945032 0.753202 1.784264 9 1 0 1.974961 1.185728 0.791765 10 1 0 3.663754 1.844765 2.477725 11 1 0 3.626721 0.835555 4.746626 12 1 0 1.863692 -0.816378 5.340324 13 1 0 0.133177 -1.441686 3.651790 14 8 0 -1.174351 -1.095860 1.595567 15 6 0 -0.501548 1.098161 -0.616573 16 6 0 0.333707 2.035506 -1.231856 17 6 0 -0.137381 3.322171 -1.505594 18 6 0 -1.443392 3.679104 -1.168090 19 6 0 -2.278990 2.743057 -0.551477 20 6 0 -1.813411 1.457768 -0.278072 21 1 0 -2.461471 0.728760 0.204449 22 1 0 -3.297914 3.015406 -0.286379 23 1 0 -1.808160 4.681340 -1.379097 24 1 0 0.518454 4.044811 -1.985930 25 1 0 1.353081 1.760929 -1.489277 26 8 0 1.322026 -0.560983 -0.739024 27 1 0 1.302829 -0.625984 -1.710966 28 1 0 -0.705606 -1.035568 -0.779537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528529 0.000000 3 C 2.625863 1.487233 0.000000 4 C 3.864969 2.466597 1.403554 0.000000 5 C 5.037117 3.756983 2.422367 1.391919 0.000000 6 C 5.279416 4.281506 2.796385 2.416884 1.398194 7 C 4.457284 3.803371 2.417876 2.790661 2.418720 8 C 3.067158 2.539352 1.402611 2.428528 2.800516 9 H 2.729326 2.775628 2.161360 3.412053 3.883556 10 H 5.101430 4.685579 3.402538 3.878008 3.404126 11 H 6.344008 5.368950 3.883958 3.402395 2.159229 12 H 5.983440 4.617610 3.407545 2.151454 1.087384 13 H 4.129069 2.628789 2.147836 1.086583 2.164819 14 O 2.368359 1.233939 2.374629 2.793903 4.176682 15 C 1.522355 2.486053 3.351832 4.645110 5.700972 16 C 2.545422 3.588194 4.064788 5.435357 6.272181 17 C 3.827131 4.736061 5.157202 6.458601 7.212273 18 C 4.324403 5.035308 5.607819 6.782417 7.611775 19 C 3.809673 4.316365 5.111605 6.164552 7.145892 20 C 2.522953 3.015917 4.010696 5.085733 6.199261 21 H 2.707779 2.842682 4.019225 4.882617 6.105084 22 H 4.673939 5.007328 5.837433 6.745221 7.735398 23 H 5.411609 6.083906 6.595655 7.725506 8.485713 24 H 4.697806 5.641482 5.907064 7.217430 7.843094 25 H 2.748953 3.849463 4.116717 5.513305 6.237283 26 O 1.425953 2.411886 2.906287 4.170509 5.119348 27 H 1.944961 3.232136 3.871177 5.134873 6.089909 28 H 1.099005 2.096104 3.447149 4.502756 5.780853 6 7 8 9 10 6 C 0.000000 7 C 1.396577 0.000000 8 C 2.423335 1.394848 0.000000 9 H 3.403990 2.152949 1.083065 0.000000 10 H 2.155823 1.087405 2.150908 2.475644 0.000000 11 H 1.087588 2.157412 3.407411 4.300216 2.483503 12 H 2.158725 3.404786 3.887899 4.970935 4.303067 13 H 3.409960 3.876993 3.404116 4.298281 4.964289 14 O 4.996105 4.773177 3.631141 3.971134 5.729986 15 C 5.756002 4.774921 3.445107 2.850294 5.242312 16 C 6.013696 4.813045 3.652075 2.740598 4.988646 17 C 6.869983 5.663557 4.664677 3.782094 5.700718 18 C 7.433915 6.377242 5.362715 4.662949 6.537561 19 C 7.224478 6.345756 5.220878 4.725004 6.730468 20 C 6.419717 5.604268 4.344599 3.945925 6.143576 21 H 6.558489 5.940837 4.681206 4.498410 6.628095 22 H 7.915246 7.151865 6.074012 5.684482 7.581260 23 H 8.249090 7.197676 6.286778 5.589629 7.270700 24 H 7.330213 6.044740 5.204246 4.243979 5.887048 25 H 5.835317 4.544379 3.475915 2.433257 4.591660 26 O 5.122154 4.167088 2.912422 2.412600 4.649601 27 H 6.052099 5.034368 3.811982 3.161917 5.405894 28 H 6.189883 5.474750 4.098617 3.819501 6.164202 11 12 13 14 15 11 H 0.000000 12 H 2.487897 0.000000 13 H 4.311536 2.497366 0.000000 14 O 6.058863 4.830219 2.461154 0.000000 15 C 6.773142 6.689128 5.007257 3.187469 0.000000 16 C 6.930084 7.325820 5.998423 4.480404 1.398156 17 C 7.709862 8.246118 7.026104 5.496500 2.422642 18 C 8.293110 8.573541 7.206892 5.523628 2.802232 19 C 8.160017 8.033972 6.402974 4.535120 2.422647 20 C 7.431674 7.089372 5.257362 3.231090 1.401744 21 H 7.596635 6.889971 4.829824 2.630804 2.156811 22 H 8.833655 8.543098 6.866384 4.995374 3.406541 23 H 9.047235 9.426453 8.159047 6.528888 3.889453 24 H 8.080096 8.894651 7.876165 6.489932 3.405626 25 H 6.701659 7.317560 6.178631 4.905652 2.154187 26 O 6.111816 6.108772 4.633385 3.459525 2.468436 27 H 7.016912 7.076122 5.549109 4.158168 2.725096 28 H 7.266955 6.640937 4.528262 2.421669 2.149651 16 17 18 19 20 16 C 0.000000 17 C 1.397270 0.000000 18 C 2.421479 1.395340 0.000000 19 C 2.791009 2.414995 1.398077 0.000000 20 C 2.419422 2.791395 2.421441 1.394088 0.000000 21 H 3.403466 3.879616 3.409527 2.159193 1.088237 22 H 3.878506 3.401405 2.158046 1.087501 2.151757 23 H 3.407303 2.157509 1.087224 2.159531 3.406420 24 H 2.154081 1.087681 2.156721 3.402633 3.879068 25 H 1.086637 2.158523 3.406291 3.877625 3.403762 26 O 2.821597 4.218576 5.080351 4.890723 3.757499 27 H 2.872677 4.207650 5.135195 5.052156 4.013248 28 H 3.273570 4.454203 4.787842 4.099457 2.774062 21 22 23 24 25 21 H 0.000000 22 H 2.483807 0.000000 23 H 4.307821 2.487717 0.000000 24 H 4.967284 4.302652 2.487277 0.000000 25 H 4.299405 4.965122 4.305158 2.481810 0.000000 26 O 4.107120 5.859974 6.139194 4.838785 2.440311 27 H 4.435550 6.037882 6.160850 4.744173 2.397712 28 H 2.676592 4.834631 5.853044 5.363204 3.544336 26 27 28 26 O 0.000000 27 H 0.974302 0.000000 28 H 2.082827 2.251473 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.620492 -1.091442 -1.116353 2 6 0 0.555295 -1.360917 -0.177570 3 6 0 1.634433 -0.354795 0.009623 4 6 0 2.818957 -0.793743 0.621335 5 6 0 3.855165 0.104054 0.861483 6 6 0 3.707428 1.451580 0.519002 7 6 0 2.523186 1.892188 -0.075861 8 6 0 1.485022 0.996963 -0.333516 9 1 0 0.572544 1.343255 -0.803084 10 1 0 2.404279 2.941537 -0.335050 11 1 0 4.514940 2.154471 0.710619 12 1 0 4.776038 -0.242308 1.324550 13 1 0 2.906732 -1.841659 0.894886 14 8 0 0.559199 -2.427084 0.443620 15 6 0 -1.696683 -0.323928 -0.361171 16 6 0 -2.136508 0.928637 -0.799890 17 6 0 -3.133235 1.608637 -0.095263 18 6 0 -3.696265 1.042093 1.048852 19 6 0 -3.256179 -0.209695 1.489273 20 6 0 -2.263084 -0.892191 0.788243 21 1 0 -1.917248 -1.865344 1.131216 22 1 0 -3.691477 -0.656379 2.380142 23 1 0 -4.469894 1.573186 1.597938 24 1 0 -3.470760 2.581933 -0.444293 25 1 0 -1.694288 1.373936 -1.686981 26 8 0 -0.150541 -0.419583 -2.283012 27 1 0 -0.858505 -0.485495 -2.949125 28 1 0 -1.003867 -2.088458 -1.374796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9521307 0.3453666 0.3185261 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.7313334179 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002474 0.000591 -0.001056 Ang= -0.32 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) = -686.858108159 A.U. after 13 cycles NFock= 13 Conv=0.36D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152310280 words. Actual scratch disk usage= 1136416264 words. GetIJB would need an additional 55133680 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055212278D+00 E2= -0.2892061076D+00 alpha-beta T2 = 0.5398883192D+00 E2= -0.1551116335D+01 beta-beta T2 = 0.1055212278D+00 E2= -0.2892061076D+00 ANorm= 0.1323227409D+01 E2 = -0.2129528551D+01 EUMP2 = -0.68898763670974D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.80D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.60D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=6.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=3.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.06D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=7.14D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.20D-07 Max=8.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=2.74D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.49D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.84D-08 Max=6.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.61D-09 Max=2.92D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-09 Max=9.68D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.00D-09 Max=1.49D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.94D-10 Max=6.73D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.99D-11 Max=2.82D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.79D-11 Max=1.36D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.46D-11 Max=5.98D-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 -0.000349334 0.000929187 -0.000219977 2 6 0.000068959 -0.000244848 0.000095381 3 6 -0.000105556 0.000104375 0.000273343 4 6 0.000063693 -0.000085114 -0.000033078 5 6 -0.000019255 0.000056225 0.000036375 6 6 0.000070382 -0.000078609 -0.000011856 7 6 -0.000077217 0.000151974 0.000014933 8 6 0.000228931 -0.000164446 -0.000174973 9 1 -0.000097970 0.000059739 0.000050719 10 1 0.000041489 -0.000043430 -0.000017051 11 1 -0.000004210 0.000003071 0.000008213 12 1 -0.000013567 0.000016868 0.000010810 13 1 0.000017675 0.000011461 0.000009120 14 8 0.000037109 -0.000064588 -0.000174472 15 6 0.000143880 -0.000364371 -0.000093305 16 6 -0.000027600 0.000163481 0.000158281 17 6 0.000021041 -0.000179675 -0.000215583 18 6 -0.000026358 -0.000052911 0.000272549 19 6 -0.000107141 0.000350341 -0.000312929 20 6 0.000136723 -0.000145799 0.000075771 21 1 -0.000040129 -0.000020034 -0.000027542 22 1 0.000014346 -0.000074455 0.000124270 23 1 -0.000025003 -0.000020626 -0.000090811 24 1 0.000004675 0.000047307 0.000079617 25 1 0.000016830 -0.000021745 -0.000083338 26 8 0.000070039 -0.000300983 -0.000029673 27 1 0.000034539 0.000073328 0.000228868 28 1 -0.000076972 -0.000105721 0.000046339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929187 RMS 0.000165570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476733 RMS 0.000094835 Search for a local minimum. Step number 27 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 27 DE= -3.42D-05 DEPred=-2.50D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.3779D+00 3.2829D-01 Trust test= 1.37D+00 RLast= 1.09D-01 DXMaxT set to 8.19D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 ITU= 1 0 1 1 0 1 0 Eigenvalues --- 0.00158 0.00228 0.00568 0.01189 0.01982 Eigenvalues --- 0.02145 0.02447 0.02723 0.02778 0.02814 Eigenvalues --- 0.02819 0.02831 0.02839 0.02848 0.02856 Eigenvalues --- 0.02857 0.02859 0.02866 0.02869 0.02895 Eigenvalues --- 0.02930 0.03011 0.03645 0.06521 0.07290 Eigenvalues --- 0.08312 0.13774 0.15953 0.15986 0.15999 Eigenvalues --- 0.16000 0.16008 0.16022 0.16028 0.16066 Eigenvalues --- 0.16114 0.17089 0.19934 0.21916 0.21997 Eigenvalues --- 0.22039 0.22161 0.22286 0.23611 0.23918 Eigenvalues --- 0.25078 0.25965 0.29529 0.31200 0.32222 Eigenvalues --- 0.33046 0.33173 0.33224 0.33237 0.33248 Eigenvalues --- 0.33254 0.33281 0.33339 0.33481 0.33955 Eigenvalues --- 0.37271 0.44070 0.45058 0.49727 0.50141 Eigenvalues --- 0.50479 0.50647 0.51982 0.55680 0.55930 Eigenvalues --- 0.56371 0.56476 0.56636 0.56715 0.56952 Eigenvalues --- 0.61214 0.64804 0.98617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 RFO step: Lambda=-2.85823896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40114 -0.61256 -0.03099 0.24241 Iteration 1 RMS(Cart)= 0.00674421 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88850 0.00012 0.00053 0.00026 0.00079 2.88929 R2 2.87683 -0.00031 -0.00067 -0.00101 -0.00168 2.87516 R3 2.69466 0.00008 -0.00016 0.00030 0.00014 2.69480 R4 2.07682 0.00010 0.00022 0.00010 0.00032 2.07714 R5 2.81046 0.00019 -0.00022 0.00065 0.00043 2.81089 R6 2.33181 -0.00006 0.00003 -0.00009 -0.00006 2.33175 R7 2.65233 0.00001 -0.00005 0.00007 0.00002 2.65235 R8 2.65055 0.00007 -0.00004 0.00028 0.00024 2.65079 R9 2.63035 0.00005 0.00001 0.00005 0.00006 2.63041 R10 2.05334 -0.00002 0.00002 -0.00005 -0.00003 2.05331 R11 2.64220 0.00003 -0.00001 0.00005 0.00004 2.64224 R12 2.05486 0.00000 0.00000 0.00000 0.00000 2.05486 R13 2.63915 0.00003 0.00004 0.00001 0.00005 2.63919 R14 2.05524 0.00000 0.00000 0.00001 0.00001 2.05525 R15 2.63588 0.00001 -0.00005 0.00007 0.00003 2.63590 R16 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 R17 2.04670 -0.00003 0.00013 -0.00037 -0.00024 2.04645 R18 2.64213 0.00002 -0.00009 0.00014 0.00005 2.64218 R19 2.64891 -0.00001 -0.00011 0.00001 -0.00011 2.64881 R20 2.64046 -0.00005 -0.00009 -0.00003 -0.00011 2.64034 R21 2.05345 0.00004 0.00010 0.00007 0.00017 2.05362 R22 2.63681 0.00007 0.00003 0.00016 0.00019 2.63700 R23 2.05542 0.00000 0.00000 -0.00002 -0.00002 2.05540 R24 2.64198 -0.00014 -0.00010 -0.00008 -0.00018 2.64180 R25 2.05456 0.00001 0.00000 0.00002 0.00002 2.05458 R26 2.63444 0.00018 0.00010 0.00029 0.00038 2.63483 R27 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05507 R28 2.05647 0.00003 0.00008 0.00009 0.00018 2.05665 R29 1.84116 -0.00023 0.00034 -0.00074 -0.00040 1.84076 A1 1.90498 0.00043 0.00144 0.00087 0.00231 1.90730 A2 1.90927 -0.00048 -0.00181 -0.00038 -0.00220 1.90707 A3 1.82640 -0.00007 -0.00049 -0.00112 -0.00162 1.82478 A4 1.98373 0.00017 0.00067 0.00131 0.00198 1.98571 A5 1.90438 -0.00013 0.00007 -0.00041 -0.00034 1.90404 A6 1.92838 0.00006 0.00006 -0.00046 -0.00041 1.92797 A7 2.11319 -0.00012 -0.00065 0.00104 0.00040 2.11360 A8 2.05324 -0.00012 0.00046 -0.00139 -0.00091 2.05233 A9 2.11632 0.00024 0.00009 0.00042 0.00052 2.11684 A10 2.04390 0.00023 0.00072 -0.00023 0.00049 2.04440 A11 2.14586 -0.00022 -0.00076 0.00053 -0.00022 2.14565 A12 2.09200 -0.00001 0.00011 -0.00023 -0.00011 2.09189 A13 2.09641 -0.00002 -0.00010 0.00008 -0.00002 2.09640 A14 2.07089 0.00003 0.00004 0.00000 0.00005 2.07094 A15 2.11587 0.00000 0.00006 -0.00009 -0.00003 2.11584 A16 2.09522 0.00002 0.00002 0.00011 0.00013 2.09535 A17 2.09263 -0.00001 0.00003 -0.00010 -0.00007 2.09256 A18 2.09530 -0.00001 -0.00005 -0.00001 -0.00006 2.09524 A19 2.09208 0.00001 0.00005 -0.00008 -0.00003 2.09205 A20 2.09585 -0.00001 -0.00008 0.00004 -0.00003 2.09581 A21 2.09525 0.00000 0.00003 0.00004 0.00006 2.09532 A22 2.10287 -0.00003 -0.00007 0.00000 -0.00007 2.10279 A23 2.09289 0.00001 -0.00002 0.00000 -0.00001 2.09288 A24 2.08740 0.00002 0.00009 0.00001 0.00009 2.08750 A25 2.08756 0.00003 0.00000 0.00014 0.00013 2.08769 A26 2.09897 -0.00005 -0.00025 -0.00003 -0.00029 2.09868 A27 2.09663 0.00002 0.00026 -0.00009 0.00017 2.09680 A28 2.11576 0.00017 0.00086 0.00036 0.00122 2.11699 A29 2.08062 -0.00013 -0.00089 -0.00028 -0.00117 2.07946 A30 2.08676 -0.00004 0.00002 -0.00008 -0.00006 2.08670 A31 2.09688 -0.00001 -0.00001 -0.00008 -0.00009 2.09678 A32 2.08894 0.00002 0.00012 0.00017 0.00029 2.08922 A33 2.09734 -0.00001 -0.00008 -0.00009 -0.00018 2.09717 A34 2.09871 0.00004 -0.00003 0.00011 0.00009 2.09880 A35 2.08866 0.00001 0.00016 0.00004 0.00020 2.08886 A36 2.09582 -0.00005 -0.00013 -0.00015 -0.00029 2.09553 A37 2.08843 0.00002 0.00011 0.00006 0.00018 2.08861 A38 2.09773 -0.00002 -0.00008 -0.00010 -0.00018 2.09756 A39 2.09701 0.00000 -0.00003 0.00004 0.00001 2.09702 A40 2.09921 -0.00006 -0.00017 -0.00022 -0.00040 2.09881 A41 2.09420 0.00014 0.00037 0.00041 0.00077 2.09497 A42 2.08977 -0.00009 -0.00019 -0.00018 -0.00037 2.08940 A43 2.09638 0.00005 0.00008 0.00021 0.00029 2.09666 A44 2.08581 -0.00001 -0.00005 -0.00009 -0.00014 2.08567 A45 2.10098 -0.00004 -0.00004 -0.00011 -0.00015 2.10083 A46 1.86294 0.00004 0.00025 -0.00027 -0.00003 1.86292 D1 -1.49673 -0.00009 0.00879 -0.00294 0.00585 -1.49088 D2 1.61377 -0.00003 0.00690 -0.00039 0.00651 1.62027 D3 0.68370 0.00010 0.00939 -0.00097 0.00841 0.69212 D4 -2.48899 0.00016 0.00749 0.00158 0.00907 -2.47991 D5 2.75004 -0.00010 0.00829 -0.00229 0.00600 2.75605 D6 -0.42265 -0.00004 0.00640 0.00026 0.00666 -0.41599 D7 2.12132 -0.00008 -0.00172 -0.00422 -0.00595 2.11537 D8 -1.03022 -0.00010 -0.00175 -0.00429 -0.00604 -1.03625 D9 -0.01501 0.00010 -0.00091 -0.00528 -0.00619 -0.02120 D10 3.11664 0.00008 -0.00093 -0.00535 -0.00628 3.11036 D11 -2.17566 0.00000 -0.00150 -0.00531 -0.00682 -2.18247 D12 0.95599 -0.00003 -0.00153 -0.00538 -0.00690 0.94909 D13 2.87460 -0.00018 0.00889 0.00459 0.01349 2.88809 D14 -1.27463 0.00015 0.00988 0.00634 0.01623 -1.25840 D15 0.87293 0.00014 0.01050 0.00642 0.01692 0.88985 D16 -2.88170 0.00003 -0.00820 -0.00084 -0.00904 -2.89074 D17 0.31724 -0.00004 -0.01016 -0.00235 -0.01251 0.30472 D18 0.29212 -0.00002 -0.00624 -0.00345 -0.00969 0.28243 D19 -2.79213 -0.00009 -0.00820 -0.00497 -0.01317 -2.80530 D20 -3.11001 -0.00002 -0.00105 -0.00057 -0.00163 -3.11163 D21 0.03672 -0.00004 -0.00106 -0.00110 -0.00217 0.03455 D22 -0.02390 0.00004 0.00081 0.00092 0.00173 -0.02217 D23 3.12282 0.00002 0.00080 0.00039 0.00119 3.12402 D24 3.09450 0.00004 0.00157 0.00081 0.00238 3.09688 D25 -0.05566 0.00010 0.00267 0.00218 0.00485 -0.05081 D26 0.01177 -0.00003 -0.00046 -0.00075 -0.00121 0.01056 D27 -3.13839 0.00002 0.00063 0.00063 0.00126 -3.13713 D28 0.02325 -0.00004 -0.00094 -0.00100 -0.00194 0.02131 D29 -3.12857 -0.00002 -0.00090 -0.00044 -0.00134 -3.12991 D30 -3.12361 -0.00002 -0.00093 -0.00046 -0.00138 -3.12499 D31 0.00776 0.00000 -0.00089 0.00010 -0.00079 0.00697 D32 -0.01050 0.00003 0.00070 0.00092 0.00163 -0.00888 D33 3.13663 0.00001 0.00053 0.00022 0.00075 3.13737 D34 3.14133 0.00002 0.00067 0.00037 0.00103 -3.14083 D35 0.00527 0.00000 0.00049 -0.00034 0.00015 0.00542 D36 -0.00161 -0.00003 -0.00036 -0.00076 -0.00112 -0.00273 D37 3.13282 0.00001 0.00029 0.00024 0.00053 3.13335 D38 3.13444 -0.00001 -0.00018 -0.00005 -0.00024 3.13421 D39 -0.01431 0.00003 0.00047 0.00094 0.00141 -0.01290 D40 0.00092 0.00003 0.00024 0.00067 0.00091 0.00183 D41 -3.13212 -0.00003 -0.00085 -0.00070 -0.00155 -3.13367 D42 -3.13354 -0.00001 -0.00041 -0.00032 -0.00073 -3.13427 D43 0.01662 -0.00006 -0.00150 -0.00170 -0.00320 0.01342 D44 3.13271 -0.00005 -0.00057 -0.00109 -0.00166 3.13104 D45 -0.01689 0.00001 0.00191 -0.00044 0.00147 -0.01542 D46 0.00109 -0.00002 -0.00055 -0.00102 -0.00157 -0.00048 D47 3.13468 0.00003 0.00193 -0.00037 0.00156 3.13624 D48 -3.13425 0.00003 0.00018 0.00080 0.00098 -3.13327 D49 0.01407 0.00001 0.00033 -0.00031 0.00002 0.01409 D50 -0.00243 0.00001 0.00016 0.00074 0.00090 -0.00153 D51 -3.13729 -0.00002 0.00032 -0.00038 -0.00006 -3.13735 D52 -0.00099 0.00004 0.00093 0.00122 0.00215 0.00116 D53 -3.13989 -0.00001 -0.00034 -0.00036 -0.00070 -3.14060 D54 -3.13454 -0.00002 -0.00156 0.00057 -0.00100 -3.13553 D55 0.00974 -0.00007 -0.00284 -0.00101 -0.00385 0.00589 D56 0.00220 -0.00004 -0.00093 -0.00112 -0.00204 0.00016 D57 3.13874 0.00001 0.00016 0.00027 0.00043 3.13917 D58 3.14110 0.00001 0.00036 0.00046 0.00082 -3.14127 D59 -0.00555 0.00006 0.00144 0.00185 0.00329 -0.00226 D60 -0.00355 0.00003 0.00054 0.00083 0.00137 -0.00218 D61 -3.14129 -0.00001 0.00043 -0.00115 -0.00072 3.14118 D62 -3.14009 -0.00002 -0.00054 -0.00055 -0.00109 -3.14118 D63 0.00536 -0.00007 -0.00065 -0.00253 -0.00319 0.00217 D64 0.00367 -0.00002 -0.00016 -0.00065 -0.00081 0.00287 D65 3.13848 0.00001 -0.00032 0.00047 0.00016 3.13864 D66 3.14142 0.00003 -0.00005 0.00134 0.00128 -3.14048 D67 -0.00696 0.00006 -0.00021 0.00246 0.00225 -0.00471 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.023341 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-4.981613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019069 -0.313774 -0.317939 2 6 0 -0.132626 -0.579923 1.183379 3 6 0 0.953379 -0.181755 2.118575 4 6 0 0.917708 -0.728273 3.410876 5 6 0 1.883112 -0.370133 4.347500 6 6 0 2.876197 0.554797 4.010913 7 6 0 2.903725 1.110386 2.729875 8 6 0 1.948681 0.747052 1.780393 9 1 0 1.979633 1.175797 0.786426 10 1 0 3.671108 1.835567 2.469678 11 1 0 3.628392 0.837899 4.743657 12 1 0 1.858452 -0.804026 5.344262 13 1 0 0.128463 -1.433421 3.656806 14 8 0 -1.170549 -1.106221 1.593565 15 6 0 -0.501280 1.098198 -0.615716 16 6 0 0.335559 2.038079 -1.225004 17 6 0 -0.136405 3.324338 -1.498836 18 6 0 -1.444047 3.679248 -1.165123 19 6 0 -2.281299 2.740938 -0.554443 20 6 0 -1.814836 1.455605 -0.281713 21 1 0 -2.464143 0.724492 0.196133 22 1 0 -3.301305 3.011294 -0.291490 23 1 0 -1.809396 4.681168 -1.376679 24 1 0 0.520637 4.049364 -1.973874 25 1 0 1.355951 1.765049 -1.480413 26 8 0 1.319524 -0.565150 -0.740463 27 1 0 1.301919 -0.615420 -1.713094 28 1 0 -0.709335 -1.034206 -0.779128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528949 0.000000 3 C 2.626725 1.487459 0.000000 4 C 3.866965 2.467175 1.403565 0.000000 5 C 5.038630 3.757509 2.422395 1.391954 0.000000 6 C 5.279767 4.282003 2.796548 2.417021 1.398214 7 C 4.456471 3.803712 2.418091 2.790823 2.418739 8 C 3.066006 2.539513 1.402739 2.428572 2.800436 9 H 2.726400 2.775205 2.161195 3.411876 3.883357 10 H 5.099792 4.685888 3.402780 3.878188 3.404153 11 H 6.344295 5.369456 3.884128 3.402500 2.159232 12 H 5.985478 4.618177 3.407556 2.151446 1.087385 13 H 4.132066 2.629538 2.147862 1.086565 2.164817 14 O 2.368064 1.233907 2.375151 2.793972 4.177419 15 C 1.521468 2.487717 3.351217 4.643594 5.698670 16 C 2.545534 3.587958 4.060651 5.429824 6.264760 17 C 3.826767 4.736828 5.154219 6.452912 7.204666 18 C 4.323483 5.037442 5.606930 6.778192 7.606345 19 C 3.808527 4.320294 5.113736 6.163832 7.144937 20 C 2.521269 3.019885 4.013147 5.086387 6.199819 21 H 2.705671 2.848180 4.024491 4.886923 6.109885 22 H 4.672243 5.011248 5.840061 6.744772 7.735145 23 H 5.410697 6.086422 6.595282 7.721388 8.480359 24 H 4.697913 5.641392 5.902353 7.209647 7.832501 25 H 2.750188 3.848447 4.111548 5.507578 6.229083 26 O 1.426025 2.410420 2.907774 4.173928 5.122795 27 H 1.944855 3.232450 3.871852 5.139593 6.093337 28 H 1.099174 2.095328 3.447894 4.505218 5.783086 6 7 8 9 10 6 C 0.000000 7 C 1.396601 0.000000 8 C 2.423317 1.394861 0.000000 9 H 3.403936 2.152956 1.082936 0.000000 10 H 2.155844 1.087413 2.150984 2.475827 0.000000 11 H 1.087593 2.157478 3.407436 4.300263 2.483576 12 H 2.158709 3.404789 3.887820 4.970740 4.303070 13 H 3.410050 3.877143 3.404201 4.298131 4.964463 14 O 4.997870 4.775380 3.633060 3.972748 5.732655 15 C 5.753983 4.773592 3.444844 2.850781 5.241392 16 C 6.005814 4.805951 3.647098 2.737218 4.981724 17 C 6.863196 5.659149 4.662974 3.783684 5.697604 18 C 7.430885 6.377553 5.365113 4.668768 6.540317 19 C 7.226441 6.350584 5.226832 4.733195 6.737667 20 C 6.422140 5.608356 4.349528 3.951862 6.148992 21 H 6.565103 5.948342 4.688647 4.505471 6.636626 22 H 7.918749 7.158526 6.081270 5.693791 7.590845 23 H 8.246688 7.199151 6.290271 5.596730 7.275151 24 H 7.319723 6.036717 5.199913 4.243267 5.879755 25 H 5.824991 4.533290 3.467060 2.423790 4.579099 26 O 5.123776 4.166577 2.910744 2.407910 4.647407 27 H 6.050786 5.028337 3.805140 3.148866 5.395923 28 H 6.190756 5.474174 4.097448 3.816493 6.162679 11 12 13 14 15 11 H 0.000000 12 H 2.487837 0.000000 13 H 4.311571 2.497300 0.000000 14 O 6.060736 4.830517 2.459970 0.000000 15 C 6.770881 6.686413 5.006008 3.191913 0.000000 16 C 6.921568 7.317925 5.993853 4.483226 1.398180 17 C 7.702259 8.237162 7.020475 5.501114 2.422547 18 C 8.289547 8.566115 7.201609 5.530449 2.802227 19 C 8.161855 8.031129 6.400535 4.544044 2.422976 20 C 7.434019 7.088764 5.256883 3.239557 1.401688 21 H 7.603409 6.893797 4.832645 2.641536 2.156754 22 H 8.837254 8.540577 6.863515 5.004746 3.406641 23 H 9.044267 9.418679 8.153494 6.536387 3.889461 24 H 8.068264 8.882582 7.868881 6.493596 3.405626 25 H 6.690490 7.309504 6.174784 4.906805 2.154459 26 O 6.113509 6.113214 4.637725 3.455562 2.469335 27 H 7.015287 7.081778 5.557153 4.157882 2.718870 28 H 7.267861 6.643975 4.531974 2.418176 2.148752 16 17 18 19 20 16 C 0.000000 17 C 1.397210 0.000000 18 C 2.421574 1.395441 0.000000 19 C 2.791345 2.415120 1.397979 0.000000 20 C 2.419354 2.791180 2.421256 1.394291 0.000000 21 H 3.403450 3.879496 3.409427 2.159363 1.088330 22 H 3.878837 3.401805 2.158426 1.087497 2.151709 23 H 3.407309 2.157501 1.087235 2.159458 3.406352 24 H 2.154143 1.087671 2.156629 3.402589 3.878844 25 H 1.086728 2.158436 3.406399 3.878062 3.403899 26 O 2.824848 4.221726 5.082576 4.891906 3.757409 27 H 2.865858 4.199568 5.126868 5.044508 4.006515 28 H 3.275598 4.454563 4.785962 4.095517 2.769244 21 22 23 24 25 21 H 0.000000 22 H 2.483562 0.000000 23 H 4.307867 2.488354 0.000000 24 H 4.967154 4.302935 2.486940 0.000000 25 H 4.299614 4.965551 4.305105 2.481804 0.000000 26 O 4.105670 5.860426 6.141560 4.842857 2.445134 27 H 4.429869 6.030231 6.152016 4.736943 2.392424 28 H 2.668989 4.829303 5.850871 5.364973 3.548666 26 27 28 26 O 0.000000 27 H 0.974089 0.000000 28 H 2.082733 2.256727 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.622120 -1.093219 -1.113691 2 6 0 0.556054 -1.363089 -0.177336 3 6 0 1.634061 -0.355668 0.011187 4 6 0 2.816206 -0.791230 0.629908 5 6 0 3.851331 0.108016 0.869503 6 6 0 3.705799 1.453306 0.517341 7 6 0 2.524035 1.890636 -0.084882 8 6 0 1.486794 0.994010 -0.341456 9 1 0 0.575726 1.337709 -0.815351 10 1 0 2.406998 2.938192 -0.352080 11 1 0 4.512793 2.157077 0.707937 12 1 0 4.769891 -0.235570 1.339185 13 1 0 2.902883 -1.837559 0.909741 14 8 0 0.562373 -2.431482 0.439934 15 6 0 -1.696337 -0.322905 -0.360340 16 6 0 -2.131216 0.932137 -0.796982 17 6 0 -3.128285 1.612845 -0.093645 18 6 0 -3.694860 1.045784 1.048586 19 6 0 -3.259828 -0.208315 1.487139 20 6 0 -2.266770 -0.891854 0.786671 21 1 0 -1.924742 -1.867045 1.127965 22 1 0 -3.697011 -0.655598 2.376779 23 1 0 -4.469060 1.577492 1.596292 24 1 0 -3.461676 2.588359 -0.440420 25 1 0 -1.687053 1.377656 -1.683103 26 8 0 -0.150707 -0.427365 -2.283288 27 1 0 -0.864451 -0.481728 -2.943941 28 1 0 -1.006802 -2.090935 -1.368184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9505822 0.3455586 0.3185437 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.6752397464 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.59D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000701 0.000146 0.000171 Ang= 0.08 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) = -686.858152216 A.U. after 12 cycles NFock= 12 Conv=0.62D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152331136 words. Actual scratch disk usage= 1136442752 words. GetIJB would need an additional 55133166 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055179752D+00 E2= -0.2891970429D+00 alpha-beta T2 = 0.5398870324D+00 E2= -0.1551096628D+01 beta-beta T2 = 0.1055179752D+00 E2= -0.2891970429D+00 ANorm= 0.1323224464D+01 E2 = -0.2129490713D+01 EUMP2 = -0.68898764292938D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=6.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.33D-05 Max=3.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.01D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=7.17D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=8.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.46D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-08 Max=6.50D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.51D-09 Max=2.87D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.11D-09 Max=9.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.99D-10 Max=1.54D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.54D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.99D-11 Max=2.83D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.79D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.46D-11 Max=6.00D-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 -0.000158133 0.000222783 -0.000019124 2 6 -0.000033303 -0.000143312 0.000031366 3 6 -0.000026655 0.000080780 0.000101795 4 6 0.000060687 -0.000070733 -0.000038441 5 6 -0.000033002 0.000061460 0.000016956 6 6 0.000041035 -0.000069096 -0.000016473 7 6 -0.000066283 0.000071452 0.000010362 8 6 0.000070710 -0.000059992 -0.000012771 9 1 -0.000013433 0.000022259 0.000032170 10 1 0.000017641 -0.000024784 -0.000012789 11 1 -0.000010300 0.000012681 0.000007178 12 1 0.000005646 -0.000009622 -0.000000637 13 1 -0.000005454 0.000016695 0.000002440 14 8 0.000013918 0.000024123 -0.000010989 15 6 0.000129605 -0.000156422 -0.000088409 16 6 -0.000037857 0.000057468 0.000034309 17 6 -0.000012545 -0.000067322 -0.000084628 18 6 -0.000003987 -0.000012944 0.000146595 19 6 0.000004883 0.000091883 -0.000146545 20 6 0.000009669 0.000004897 0.000103656 21 1 -0.000008766 -0.000000297 -0.000032883 22 1 0.000011683 -0.000035538 0.000046840 23 1 -0.000006650 -0.000011973 -0.000049412 24 1 0.000003708 0.000016294 0.000025442 25 1 0.000003122 0.000002216 -0.000027098 26 8 0.000033928 0.000020397 0.000029761 27 1 0.000016663 -0.000016883 -0.000048921 28 1 -0.000006529 -0.000026469 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222783 RMS 0.000060221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157455 RMS 0.000031796 Search for a local minimum. Step number 28 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 27 28 DE= -6.22D-06 DEPred=-4.98D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.3779D+00 1.3288D-01 Trust test= 1.25D+00 RLast= 4.43D-02 DXMaxT set to 8.19D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 ITU= 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00150 0.00277 0.00545 0.01175 0.01909 Eigenvalues --- 0.02024 0.02442 0.02609 0.02778 0.02812 Eigenvalues --- 0.02820 0.02832 0.02839 0.02848 0.02855 Eigenvalues --- 0.02857 0.02859 0.02866 0.02878 0.02899 Eigenvalues --- 0.02932 0.03034 0.03639 0.06461 0.07294 Eigenvalues --- 0.08031 0.13734 0.15934 0.15986 0.15996 Eigenvalues --- 0.16001 0.16008 0.16015 0.16028 0.16059 Eigenvalues --- 0.16127 0.17082 0.18958 0.21352 0.21999 Eigenvalues --- 0.22025 0.22056 0.22212 0.23653 0.23882 Eigenvalues --- 0.25082 0.25509 0.29398 0.31064 0.32133 Eigenvalues --- 0.33050 0.33173 0.33224 0.33237 0.33248 Eigenvalues --- 0.33254 0.33281 0.33344 0.33473 0.33900 Eigenvalues --- 0.37521 0.44155 0.44669 0.49745 0.50171 Eigenvalues --- 0.50467 0.50645 0.51775 0.55676 0.55790 Eigenvalues --- 0.56263 0.56489 0.56639 0.56715 0.56940 Eigenvalues --- 0.61235 0.65674 0.98613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.94080756D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06276 0.08048 -0.42931 0.16098 0.12510 Iteration 1 RMS(Cart)= 0.00396468 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88929 0.00012 0.00030 0.00010 0.00040 2.88969 R2 2.87516 -0.00012 -0.00044 -0.00020 -0.00064 2.87452 R3 2.69480 0.00005 0.00028 0.00004 0.00032 2.69512 R4 2.07714 0.00002 0.00007 0.00000 0.00008 2.07721 R5 2.81089 0.00009 0.00008 0.00001 0.00009 2.81099 R6 2.33175 -0.00003 0.00001 -0.00005 -0.00004 2.33171 R7 2.65235 -0.00001 -0.00001 -0.00007 -0.00007 2.65228 R8 2.65079 0.00001 0.00000 0.00000 0.00000 2.65079 R9 2.63041 0.00000 0.00002 0.00000 0.00001 2.63042 R10 2.05331 -0.00001 -0.00001 0.00001 0.00000 2.05331 R11 2.64224 -0.00001 0.00000 -0.00001 -0.00001 2.64223 R12 2.05486 0.00000 0.00000 0.00000 0.00001 2.05487 R13 2.63919 0.00000 0.00002 0.00001 0.00003 2.63923 R14 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R15 2.63590 -0.00002 -0.00001 -0.00004 -0.00005 2.63586 R16 2.05491 0.00000 0.00000 -0.00001 -0.00001 2.05491 R17 2.04645 -0.00002 0.00000 0.00006 0.00006 2.04651 R18 2.64218 0.00001 -0.00005 0.00004 -0.00001 2.64217 R19 2.64881 0.00002 0.00001 0.00002 0.00003 2.64884 R20 2.64034 -0.00002 -0.00005 -0.00002 -0.00007 2.64027 R21 2.05362 0.00001 0.00005 -0.00001 0.00003 2.05365 R22 2.63700 0.00000 0.00003 0.00000 0.00003 2.63703 R23 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R24 2.64180 -0.00007 -0.00008 -0.00010 -0.00018 2.64162 R25 2.05458 0.00000 0.00000 0.00000 0.00001 2.05458 R26 2.63483 0.00002 0.00010 0.00000 0.00010 2.63493 R27 2.05507 -0.00001 0.00000 -0.00003 -0.00003 2.05504 R28 2.05665 -0.00001 0.00003 -0.00004 -0.00001 2.05663 R29 1.84076 0.00005 -0.00008 0.00018 0.00010 1.84086 A1 1.90730 0.00016 0.00130 0.00008 0.00139 1.90868 A2 1.90707 -0.00004 -0.00089 0.00011 -0.00078 1.90629 A3 1.82478 -0.00006 -0.00033 -0.00013 -0.00046 1.82432 A4 1.98571 -0.00006 0.00001 -0.00020 -0.00019 1.98552 A5 1.90404 -0.00002 0.00008 0.00002 0.00010 1.90414 A6 1.92797 0.00003 -0.00017 0.00012 -0.00006 1.92791 A7 2.11360 0.00009 -0.00028 -0.00005 -0.00032 2.11327 A8 2.05233 -0.00005 0.00016 0.00007 0.00023 2.05257 A9 2.11684 -0.00004 0.00011 -0.00003 0.00010 2.11694 A10 2.04440 -0.00002 0.00035 -0.00009 0.00026 2.04466 A11 2.14565 0.00004 -0.00032 0.00003 -0.00028 2.14536 A12 2.09189 -0.00002 0.00000 0.00008 0.00009 2.09198 A13 2.09640 0.00001 -0.00001 -0.00005 -0.00006 2.09634 A14 2.07094 -0.00001 0.00000 0.00004 0.00004 2.07098 A15 2.11584 0.00000 0.00001 0.00001 0.00002 2.11586 A16 2.09535 0.00000 0.00002 0.00000 0.00002 2.09536 A17 2.09256 0.00000 0.00000 -0.00002 -0.00001 2.09255 A18 2.09524 0.00000 -0.00002 0.00002 0.00000 2.09524 A19 2.09205 -0.00001 0.00000 0.00003 0.00002 2.09207 A20 2.09581 0.00000 -0.00001 -0.00001 -0.00003 2.09578 A21 2.09532 0.00000 0.00002 -0.00001 0.00001 2.09532 A22 2.10279 0.00000 -0.00002 -0.00002 -0.00004 2.10275 A23 2.09288 0.00000 0.00000 0.00004 0.00004 2.09292 A24 2.08750 0.00000 0.00002 -0.00001 0.00000 2.08750 A25 2.08769 0.00001 0.00003 -0.00004 -0.00001 2.08768 A26 2.09868 0.00000 0.00003 -0.00001 0.00002 2.09870 A27 2.09680 -0.00001 -0.00005 0.00005 0.00000 2.09680 A28 2.11699 0.00008 0.00028 -0.00002 0.00026 2.11724 A29 2.07946 -0.00004 -0.00026 0.00011 -0.00015 2.07930 A30 2.08670 -0.00003 -0.00003 -0.00008 -0.00011 2.08659 A31 2.09678 0.00001 0.00000 0.00001 0.00002 2.09680 A32 2.08922 0.00001 -0.00008 0.00004 -0.00004 2.08918 A33 2.09717 -0.00002 0.00008 -0.00005 0.00003 2.09720 A34 2.09880 0.00001 0.00003 0.00004 0.00007 2.09886 A35 2.08886 0.00000 0.00006 0.00000 0.00006 2.08892 A36 2.09553 -0.00002 -0.00009 -0.00004 -0.00013 2.09541 A37 2.08861 0.00000 0.00003 -0.00004 -0.00002 2.08859 A38 2.09756 -0.00001 -0.00005 -0.00002 -0.00008 2.09748 A39 2.09702 0.00001 0.00003 0.00007 0.00010 2.09712 A40 2.09881 0.00000 -0.00008 0.00004 -0.00004 2.09878 A41 2.09497 0.00005 0.00027 0.00017 0.00044 2.09541 A42 2.08940 -0.00005 -0.00019 -0.00022 -0.00041 2.08899 A43 2.09666 0.00001 0.00005 0.00003 0.00008 2.09674 A44 2.08567 0.00000 0.00007 -0.00001 0.00006 2.08573 A45 2.10083 -0.00001 -0.00012 -0.00001 -0.00013 2.10070 A46 1.86292 0.00004 0.00038 -0.00002 0.00035 1.86327 D1 -1.49088 0.00000 0.00267 -0.00165 0.00102 -1.48986 D2 1.62027 0.00000 0.00309 -0.00183 0.00126 1.62153 D3 0.69212 0.00000 0.00296 -0.00177 0.00119 0.69331 D4 -2.47991 0.00001 0.00338 -0.00195 0.00143 -2.47848 D5 2.75605 -0.00002 0.00214 -0.00165 0.00050 2.75654 D6 -0.41599 -0.00001 0.00256 -0.00183 0.00074 -0.41525 D7 2.11537 0.00003 0.00471 -0.00056 0.00415 2.11952 D8 -1.03625 0.00002 0.00399 -0.00020 0.00379 -1.03246 D9 -0.02120 0.00001 0.00490 -0.00063 0.00426 -0.01694 D10 3.11036 0.00000 0.00418 -0.00027 0.00391 3.11427 D11 -2.18247 0.00003 0.00505 -0.00066 0.00439 -2.17808 D12 0.94909 0.00002 0.00433 -0.00029 0.00403 0.95312 D13 2.88809 -0.00008 -0.00741 0.00108 -0.00633 2.88176 D14 -1.25840 0.00005 -0.00638 0.00113 -0.00525 -1.26365 D15 0.88985 0.00001 -0.00639 0.00110 -0.00529 0.88456 D16 -2.89074 0.00003 0.00075 0.00194 0.00269 -2.88804 D17 0.30472 0.00001 -0.00014 0.00140 0.00126 0.30598 D18 0.28243 0.00002 0.00032 0.00212 0.00244 0.28487 D19 -2.80530 0.00000 -0.00057 0.00158 0.00101 -2.80429 D20 -3.11163 -0.00001 -0.00027 -0.00013 -0.00040 -3.11204 D21 0.03455 -0.00002 -0.00069 -0.00052 -0.00121 0.03334 D22 -0.02217 0.00002 0.00057 0.00040 0.00097 -0.02120 D23 3.12402 0.00000 0.00015 0.00000 0.00016 3.12418 D24 3.09688 0.00001 0.00046 0.00009 0.00055 3.09743 D25 -0.05081 0.00003 0.00118 0.00091 0.00209 -0.04873 D26 0.01056 -0.00002 -0.00047 -0.00046 -0.00092 0.00963 D27 -3.13713 0.00000 0.00026 0.00036 0.00061 -3.13652 D28 0.02131 -0.00002 -0.00064 -0.00040 -0.00104 0.02027 D29 -3.12991 0.00000 -0.00019 -0.00003 -0.00023 -3.13013 D30 -3.12499 0.00000 -0.00021 0.00000 -0.00021 -3.12521 D31 0.00697 0.00001 0.00024 0.00037 0.00061 0.00758 D32 -0.00888 0.00002 0.00061 0.00047 0.00107 -0.00780 D33 3.13737 0.00000 0.00008 0.00005 0.00013 3.13751 D34 -3.14083 0.00000 0.00015 0.00010 0.00025 -3.14057 D35 0.00542 -0.00001 -0.00037 -0.00031 -0.00069 0.00474 D36 -0.00273 -0.00002 -0.00051 -0.00053 -0.00104 -0.00377 D37 3.13335 0.00000 0.00005 0.00011 0.00016 3.13351 D38 3.13421 0.00000 0.00002 -0.00012 -0.00010 3.13411 D39 -0.01290 0.00002 0.00058 0.00053 0.00110 -0.01179 D40 0.00183 0.00002 0.00044 0.00053 0.00096 0.00279 D41 -3.13367 0.00000 -0.00029 -0.00028 -0.00057 -3.13425 D42 -3.13427 -0.00001 -0.00012 -0.00012 -0.00023 -3.13450 D43 0.01342 -0.00003 -0.00084 -0.00093 -0.00177 0.01165 D44 3.13104 -0.00001 -0.00071 -0.00027 -0.00098 3.13007 D45 -0.01542 0.00001 0.00016 -0.00027 -0.00011 -0.01553 D46 -0.00048 -0.00001 0.00002 -0.00064 -0.00062 -0.00109 D47 3.13624 0.00001 0.00089 -0.00064 0.00025 3.13649 D48 -3.13327 0.00001 0.00058 0.00033 0.00091 -3.13236 D49 0.01409 -0.00001 0.00014 -0.00050 -0.00036 0.01373 D50 -0.00153 0.00001 -0.00013 0.00069 0.00056 -0.00097 D51 -3.13735 -0.00001 -0.00057 -0.00014 -0.00071 -3.13806 D52 0.00116 0.00002 0.00033 0.00056 0.00089 0.00206 D53 -3.14060 0.00000 -0.00015 -0.00010 -0.00025 -3.14084 D54 -3.13553 0.00000 -0.00054 0.00057 0.00002 -3.13551 D55 0.00589 -0.00002 -0.00102 -0.00009 -0.00111 0.00478 D56 0.00016 -0.00002 -0.00057 -0.00054 -0.00110 -0.00094 D57 3.13917 0.00001 0.00008 0.00043 0.00052 3.13968 D58 -3.14127 0.00000 -0.00009 0.00013 0.00004 -3.14122 D59 -0.00226 0.00003 0.00056 0.00109 0.00166 -0.00060 D60 -0.00218 0.00002 0.00045 0.00059 0.00104 -0.00113 D61 3.14118 0.00000 0.00008 -0.00011 -0.00003 3.14114 D62 -3.14118 -0.00001 -0.00020 -0.00037 -0.00057 3.14143 D63 0.00217 -0.00003 -0.00057 -0.00108 -0.00165 0.00052 D64 0.00287 -0.00001 -0.00010 -0.00067 -0.00078 0.00209 D65 3.13864 0.00001 0.00033 0.00017 0.00050 3.13914 D66 -3.14048 0.00000 0.00027 0.00003 0.00030 -3.14018 D67 -0.00471 0.00003 0.00071 0.00087 0.00158 -0.00313 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015794 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-8.653882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018821 -0.312457 -0.317350 2 6 0 -0.132967 -0.580239 1.183845 3 6 0 0.952371 -0.181645 2.119714 4 6 0 0.919109 -0.731683 3.410544 5 6 0 1.884405 -0.373569 4.347301 6 6 0 2.875612 0.553806 4.011935 7 6 0 2.900666 1.112898 2.732353 8 6 0 1.945725 0.749686 1.782755 9 1 0 1.974410 1.181555 0.790039 10 1 0 3.666668 1.839858 2.473063 11 1 0 3.627766 0.836757 4.744781 12 1 0 1.861551 -0.809996 5.343003 13 1 0 0.131400 -1.438886 3.655497 14 8 0 -1.170336 -1.108264 1.593150 15 6 0 -0.500495 1.099192 -0.615804 16 6 0 0.335130 2.037591 -1.229018 17 6 0 -0.137108 3.323389 -1.504345 18 6 0 -1.443506 3.679782 -1.167291 19 6 0 -2.279634 2.742999 -0.552957 20 6 0 -1.812906 1.458019 -0.278755 21 1 0 -2.461604 0.727980 0.201540 22 1 0 -3.298706 3.014057 -0.287185 23 1 0 -1.809089 4.681265 -1.380524 24 1 0 0.519027 4.047366 -1.982232 25 1 0 1.354588 1.763458 -1.487038 26 8 0 1.320337 -0.563827 -0.738658 27 1 0 1.303151 -0.619103 -1.711077 28 1 0 -0.708596 -1.033020 -0.779163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529158 0.000000 3 C 2.626711 1.487510 0.000000 4 C 3.866867 2.467385 1.403528 0.000000 5 C 5.038350 3.757652 2.422326 1.391960 0.000000 6 C 5.279287 4.282021 2.796471 2.417035 1.398209 7 C 4.455977 3.803619 2.418062 2.790876 2.418766 8 C 3.065621 2.539361 1.402737 2.428599 2.800421 9 H 2.726051 2.774894 2.161230 3.411918 3.883377 10 H 5.099186 4.685741 3.402754 3.878243 3.404187 11 H 6.343774 5.369474 3.884052 3.402501 2.159210 12 H 5.985227 4.618385 3.407495 2.151447 1.087389 13 H 4.132182 2.629872 2.147854 1.086565 2.164837 14 O 2.368397 1.233886 2.375242 2.794730 4.178106 15 C 1.521131 2.488836 3.351780 4.645306 5.699928 16 C 2.545417 3.590830 4.064481 5.434653 6.269711 17 C 3.826529 4.739694 5.158104 6.458742 7.210809 18 C 4.323205 5.039160 5.608498 6.782297 7.610215 19 C 3.808228 4.320715 5.112981 6.165608 7.145960 20 C 2.520876 3.019253 4.010974 5.086220 6.198808 21 H 2.705355 2.845859 4.020203 4.884419 6.106434 22 H 4.671643 5.010469 5.837579 6.744905 7.734281 23 H 5.410422 6.088416 6.597366 7.726410 8.485354 24 H 4.697784 5.644809 5.907477 7.216745 7.840402 25 H 2.750245 3.852188 4.117508 5.513772 6.235953 26 O 1.426195 2.410059 2.907190 4.171935 5.120679 27 H 1.945281 3.231799 3.871612 5.137234 6.091148 28 H 1.099214 2.095176 3.447773 4.504872 5.782660 6 7 8 9 10 6 C 0.000000 7 C 1.396618 0.000000 8 C 2.423283 1.394837 0.000000 9 H 3.403946 2.152962 1.082967 0.000000 10 H 2.155882 1.087410 2.150963 2.475816 0.000000 11 H 1.087594 2.157498 3.407410 4.300286 2.483632 12 H 2.158708 3.404817 3.887809 4.970764 4.303107 13 H 3.410069 3.877193 3.404230 4.298167 4.964517 14 O 4.998270 4.775395 3.632873 3.972113 5.732562 15 C 5.754261 4.772655 3.443724 2.847514 5.239745 16 C 6.010263 4.809313 3.650136 2.737998 4.984340 17 C 6.868510 5.662504 4.665530 3.782878 5.699943 18 C 7.433095 6.377143 5.364245 4.664165 6.538454 19 C 7.225467 6.347125 5.223267 4.726378 6.732828 20 C 6.419489 5.603895 4.344982 3.944936 6.143617 21 H 6.560132 5.941979 4.682442 4.497809 6.629615 22 H 7.915647 7.152917 6.075861 5.685440 7.583808 23 H 8.249907 7.199361 6.289856 5.592333 7.273764 24 H 7.327243 6.042401 5.204353 4.244585 5.884759 25 H 5.832280 4.540578 3.474008 2.430612 4.586279 26 O 5.122121 4.166145 2.911006 2.410619 4.647378 27 H 6.049895 5.029508 3.807014 3.154131 5.398123 28 H 6.190250 5.473799 4.097180 3.816446 6.162251 11 12 13 14 15 11 H 0.000000 12 H 2.487807 0.000000 13 H 4.311574 2.497319 0.000000 14 O 6.061161 4.831429 2.461119 0.000000 15 C 6.771063 6.688172 5.008507 3.193904 0.000000 16 C 6.926019 7.323263 5.998824 4.486364 1.398175 17 C 7.707736 8.244131 7.026758 5.504687 2.422520 18 C 8.291755 8.571198 7.206967 5.533537 2.802294 19 C 8.160709 8.033402 6.404087 4.546267 2.423094 20 C 7.431205 7.088702 5.258396 3.240792 1.401706 21 H 7.598244 6.891276 4.832060 2.641163 2.156802 22 H 8.833874 8.541116 6.865790 5.005911 3.406564 23 H 9.047597 9.425146 8.159857 6.539831 3.889532 24 H 8.076198 8.891311 7.876116 6.497524 3.405625 25 H 6.697887 7.316361 6.180361 4.910151 2.154445 26 O 6.111790 6.110656 4.635505 3.455024 2.469040 27 H 7.014376 7.078722 5.553843 4.156360 2.721269 28 H 7.267329 6.643516 4.531725 2.418001 2.148563 16 17 18 19 20 16 C 0.000000 17 C 1.397172 0.000000 18 C 2.421600 1.395456 0.000000 19 C 2.791353 2.415038 1.397883 0.000000 20 C 2.419290 2.791053 2.421195 1.394344 0.000000 21 H 3.403424 3.879364 3.409304 2.159324 1.088323 22 H 3.878827 3.401891 2.158597 1.087480 2.151494 23 H 3.407293 2.157471 1.087239 2.159434 3.406351 24 H 2.154146 1.087673 2.156568 3.402456 3.878720 25 H 1.086747 2.158435 3.406445 3.878090 3.403859 26 O 2.824617 4.221477 5.082398 4.891766 3.757204 27 H 2.868357 4.202419 5.130326 5.047903 4.009463 28 H 3.274200 4.453177 4.785524 4.096053 2.770412 21 22 23 24 25 21 H 0.000000 22 H 2.483091 0.000000 23 H 4.307803 2.488761 0.000000 24 H 4.967025 4.303022 2.486766 0.000000 25 H 4.299631 4.965560 4.305090 2.481857 0.000000 26 O 4.105583 5.860088 6.141359 4.842693 2.444892 27 H 4.432394 6.033607 6.155421 4.739653 2.393624 28 H 2.671317 4.830066 5.850280 5.363279 3.546562 26 27 28 26 O 0.000000 27 H 0.974140 0.000000 28 H 2.082871 2.255420 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.621605 -1.093327 -1.112039 2 6 0 0.557371 -1.363287 -0.176378 3 6 0 1.634604 -0.354981 0.012225 4 6 0 2.818916 -0.790356 0.626836 5 6 0 3.853443 0.109784 0.865697 6 6 0 3.705636 1.455407 0.515783 7 6 0 2.521673 1.892506 -0.082312 8 6 0 1.484991 0.995043 -0.338093 9 1 0 0.571952 1.338653 -0.808316 10 1 0 2.402929 2.940278 -0.347894 11 1 0 4.512241 2.159804 0.705716 12 1 0 4.773630 -0.233552 1.332377 13 1 0 2.907448 -1.837029 0.904794 14 8 0 0.565093 -2.432255 0.439838 15 6 0 -1.696317 -0.323305 -0.359776 16 6 0 -2.135239 0.929173 -0.799706 17 6 0 -3.133709 1.608988 -0.097567 18 6 0 -3.697008 1.044151 1.047401 19 6 0 -3.258200 -0.207406 1.489136 20 6 0 -2.263714 -0.890143 0.789805 21 1 0 -1.919127 -1.863613 1.133409 22 1 0 -3.692487 -0.653322 2.380857 23 1 0 -4.472659 1.575089 1.593807 24 1 0 -3.470119 2.582610 -0.446738 25 1 0 -1.693641 1.373025 -1.687965 26 8 0 -0.149875 -0.427462 -2.281709 27 1 0 -0.861242 -0.486382 -2.944608 28 1 0 -1.005720 -2.091302 -1.366547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9510812 0.3454067 0.3183969 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.6242715231 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000244 -0.000102 -0.000357 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.858162770 A.U. after 11 cycles NFock= 11 Conv=0.38D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152331136 words. Actual scratch disk usage= 1136442752 words. GetIJB would need an additional 55133454 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055160392D+00 E2= -0.2891935987D+00 alpha-beta T2 = 0.5398855591D+00 E2= -0.1551094100D+01 beta-beta T2 = 0.1055160392D+00 E2= -0.2891935987D+00 ANorm= 0.1323222444D+01 E2 = -0.2129481297D+01 EUMP2 = -0.68898764406737D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=6.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.33D-05 Max=3.12D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.02D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=7.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=8.42D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.46D-08 Max=1.32D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-08 Max=6.51D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.50D-09 Max=2.88D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.11D-09 Max=9.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.98D-10 Max=1.54D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.51D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.96D-11 Max=2.82D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.78D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.45D-11 Max=6.00D-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 -0.000012008 -0.000013163 0.000013446 2 6 -0.000044097 -0.000000758 0.000006053 3 6 -0.000003921 0.000027543 0.000015625 4 6 0.000025078 -0.000040424 -0.000029141 5 6 -0.000019939 0.000038958 0.000017491 6 6 0.000023229 -0.000041113 -0.000008943 7 6 -0.000033303 0.000037202 0.000010071 8 6 0.000026417 -0.000026189 -0.000010520 9 1 -0.000003909 0.000007462 0.000008065 10 1 0.000009002 -0.000011053 -0.000004793 11 1 -0.000007289 0.000010630 0.000004136 12 1 0.000008825 -0.000009905 -0.000003581 13 1 -0.000007081 0.000009205 0.000002916 14 8 0.000017536 0.000011894 -0.000003649 15 6 0.000007097 -0.000035128 -0.000031658 16 6 0.000006366 0.000013591 0.000001489 17 6 -0.000011796 -0.000015470 -0.000033445 18 6 -0.000000332 0.000018802 0.000054913 19 6 0.000001352 -0.000019532 -0.000050243 20 6 -0.000003040 0.000031607 0.000048982 21 1 -0.000003675 -0.000001267 -0.000013406 22 1 0.000002283 0.000006020 0.000016341 23 1 -0.000002100 -0.000005495 -0.000019352 24 1 0.000005262 0.000002518 0.000008975 25 1 -0.000003194 0.000007830 0.000006622 26 8 0.000019051 -0.000006673 -0.000021897 27 1 -0.000006082 0.000007239 0.000022791 28 1 0.000010269 -0.000004329 -0.000007285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054913 RMS 0.000019845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023053 RMS 0.000007078 Search for a local minimum. Step number 29 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 27 28 29 DE= -1.14D-06 DEPred=-8.65D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.3779D+00 4.8284D-02 Trust test= 1.32D+00 RLast= 1.61D-02 DXMaxT set to 8.19D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 1 ITU= 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00151 0.00266 0.00581 0.01219 0.01475 Eigenvalues --- 0.01999 0.02435 0.02462 0.02780 0.02809 Eigenvalues --- 0.02819 0.02833 0.02839 0.02844 0.02852 Eigenvalues --- 0.02857 0.02860 0.02864 0.02866 0.02886 Eigenvalues --- 0.02943 0.03038 0.03643 0.06441 0.07301 Eigenvalues --- 0.08239 0.13712 0.15928 0.15985 0.15996 Eigenvalues --- 0.16000 0.16007 0.16020 0.16027 0.16058 Eigenvalues --- 0.16114 0.17095 0.19221 0.21003 0.22005 Eigenvalues --- 0.22034 0.22064 0.22192 0.23605 0.23863 Eigenvalues --- 0.25148 0.25636 0.29382 0.31163 0.32150 Eigenvalues --- 0.32978 0.33171 0.33224 0.33237 0.33248 Eigenvalues --- 0.33255 0.33284 0.33342 0.33473 0.33965 Eigenvalues --- 0.37313 0.43868 0.44665 0.49734 0.49988 Eigenvalues --- 0.50431 0.50627 0.51823 0.55659 0.55806 Eigenvalues --- 0.56198 0.56499 0.56642 0.56716 0.56916 Eigenvalues --- 0.61284 0.65505 0.98557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.43827270D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06659 -0.04759 0.01897 -0.07069 0.03272 Iteration 1 RMS(Cart)= 0.00350596 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88969 0.00000 0.00003 0.00001 0.00004 2.88973 R2 2.87452 0.00001 -0.00004 -0.00003 -0.00008 2.87444 R3 2.69512 0.00001 -0.00001 0.00000 -0.00001 2.69511 R4 2.07721 0.00000 0.00002 0.00001 0.00004 2.07725 R5 2.81099 0.00001 -0.00005 0.00002 -0.00002 2.81096 R6 2.33171 -0.00002 0.00000 -0.00003 -0.00004 2.33167 R7 2.65228 -0.00001 -0.00002 -0.00002 -0.00004 2.65225 R8 2.65079 0.00000 -0.00001 0.00001 0.00000 2.65079 R9 2.63042 0.00001 0.00001 0.00002 0.00003 2.63045 R10 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R11 2.64223 -0.00001 0.00000 -0.00001 -0.00001 2.64222 R12 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R13 2.63923 0.00000 0.00001 0.00001 0.00002 2.63925 R14 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R15 2.63586 0.00000 -0.00001 0.00000 -0.00001 2.63585 R16 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R17 2.04651 0.00000 -0.00001 0.00002 0.00001 2.04652 R18 2.64217 0.00001 0.00000 0.00004 0.00004 2.64221 R19 2.64884 0.00002 0.00000 0.00003 0.00003 2.64887 R20 2.64027 0.00000 0.00000 0.00000 -0.00001 2.64026 R21 2.05365 -0.00001 0.00002 -0.00001 0.00000 2.05366 R22 2.63703 0.00000 0.00000 0.00001 0.00001 2.63704 R23 2.05540 0.00000 0.00000 0.00000 0.00000 2.05541 R24 2.64162 -0.00001 -0.00001 -0.00002 -0.00003 2.64158 R25 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R26 2.63493 0.00000 0.00002 0.00000 0.00002 2.63495 R27 2.05504 0.00000 0.00000 0.00001 0.00001 2.05505 R28 2.05663 0.00000 0.00000 -0.00002 -0.00001 2.05662 R29 1.84086 -0.00002 0.00000 -0.00004 -0.00004 1.84082 A1 1.90868 0.00001 0.00037 -0.00002 0.00035 1.90903 A2 1.90629 0.00000 -0.00034 0.00005 -0.00028 1.90600 A3 1.82432 0.00000 -0.00010 0.00008 -0.00002 1.82430 A4 1.98552 0.00000 0.00008 -0.00009 -0.00001 1.98551 A5 1.90414 0.00000 -0.00005 0.00004 -0.00001 1.90413 A6 1.92791 0.00000 0.00002 -0.00004 -0.00003 1.92789 A7 2.11327 0.00000 -0.00012 0.00000 -0.00012 2.11316 A8 2.05257 0.00001 0.00008 -0.00001 0.00008 2.05265 A9 2.11694 0.00000 0.00005 0.00001 0.00006 2.11700 A10 2.04466 -0.00002 0.00012 -0.00006 0.00007 2.04473 A11 2.14536 0.00002 -0.00016 0.00006 -0.00010 2.14526 A12 2.09198 0.00000 0.00003 0.00001 0.00004 2.09202 A13 2.09634 0.00000 -0.00003 0.00000 -0.00003 2.09631 A14 2.07098 0.00000 0.00002 0.00002 0.00004 2.07102 A15 2.11586 0.00000 0.00001 -0.00002 -0.00001 2.11585 A16 2.09536 0.00000 0.00000 0.00000 0.00000 2.09536 A17 2.09255 0.00000 0.00001 0.00001 0.00001 2.09256 A18 2.09524 0.00000 -0.00001 0.00000 -0.00001 2.09523 A19 2.09207 0.00000 0.00002 0.00000 0.00002 2.09209 A20 2.09578 0.00000 -0.00001 0.00000 -0.00001 2.09577 A21 2.09532 0.00000 -0.00001 0.00000 -0.00001 2.09532 A22 2.10275 0.00000 -0.00002 0.00000 -0.00002 2.10273 A23 2.09292 0.00000 0.00000 0.00000 0.00001 2.09293 A24 2.08750 0.00000 0.00002 -0.00001 0.00002 2.08752 A25 2.08768 0.00000 0.00000 -0.00001 -0.00001 2.08767 A26 2.09870 0.00000 0.00001 -0.00001 0.00000 2.09870 A27 2.09680 0.00000 -0.00001 0.00002 0.00001 2.09682 A28 2.11724 0.00001 0.00006 -0.00006 0.00000 2.11725 A29 2.07930 0.00000 -0.00004 0.00011 0.00006 2.07936 A30 2.08659 -0.00002 -0.00002 -0.00005 -0.00006 2.08653 A31 2.09680 0.00000 0.00002 0.00001 0.00002 2.09682 A32 2.08918 0.00000 0.00000 0.00001 0.00002 2.08920 A33 2.09720 -0.00001 -0.00002 -0.00002 -0.00004 2.09716 A34 2.09886 0.00001 -0.00001 0.00002 0.00002 2.09888 A35 2.08892 0.00000 0.00002 -0.00002 -0.00001 2.08891 A36 2.09541 0.00000 -0.00001 0.00000 -0.00001 2.09539 A37 2.08859 0.00000 0.00000 -0.00002 -0.00002 2.08857 A38 2.09748 0.00000 -0.00001 -0.00001 -0.00002 2.09746 A39 2.09712 0.00001 0.00001 0.00004 0.00004 2.09716 A40 2.09878 0.00001 0.00000 0.00001 0.00001 2.09879 A41 2.09541 0.00000 0.00004 0.00000 0.00005 2.09546 A42 2.08899 0.00000 -0.00004 -0.00002 -0.00006 2.08894 A43 2.09674 0.00000 0.00001 0.00002 0.00003 2.09677 A44 2.08573 0.00000 0.00000 -0.00001 -0.00001 2.08572 A45 2.10070 0.00000 -0.00001 -0.00001 -0.00002 2.10068 A46 1.86327 -0.00001 0.00005 -0.00012 -0.00007 1.86320 D1 -1.48986 -0.00001 -0.00071 -0.00181 -0.00252 -1.49238 D2 1.62153 0.00000 -0.00010 -0.00159 -0.00169 1.61985 D3 0.69331 -0.00001 -0.00057 -0.00191 -0.00249 0.69082 D4 -2.47848 0.00000 0.00003 -0.00169 -0.00166 -2.48014 D5 2.75654 -0.00001 -0.00077 -0.00189 -0.00266 2.75388 D6 -0.41525 0.00000 -0.00016 -0.00167 -0.00183 -0.41708 D7 2.11952 0.00000 0.00132 -0.00108 0.00024 2.11976 D8 -1.03246 0.00000 0.00100 -0.00068 0.00032 -1.03214 D9 -0.01694 0.00000 0.00142 -0.00106 0.00035 -0.01659 D10 3.11427 0.00000 0.00110 -0.00067 0.00043 3.11470 D11 -2.17808 0.00000 0.00137 -0.00097 0.00040 -2.17768 D12 0.95312 0.00001 0.00105 -0.00058 0.00048 0.95360 D13 2.88176 0.00000 -0.00047 0.00133 0.00086 2.88262 D14 -1.26365 0.00001 -0.00017 0.00127 0.00109 -1.26256 D15 0.88456 0.00000 -0.00016 0.00122 0.00105 0.88561 D16 -2.88804 0.00002 0.00300 0.00197 0.00498 -2.88307 D17 0.30598 0.00001 0.00303 0.00167 0.00470 0.31068 D18 0.28487 0.00001 0.00237 0.00174 0.00411 0.28898 D19 -2.80429 0.00000 0.00240 0.00144 0.00383 -2.80046 D20 -3.11204 0.00000 -0.00002 0.00001 -0.00001 -3.11204 D21 0.03334 -0.00001 -0.00003 -0.00035 -0.00038 0.03296 D22 -0.02120 0.00001 -0.00005 0.00031 0.00026 -0.02094 D23 3.12418 0.00000 -0.00006 -0.00005 -0.00011 3.12407 D24 3.09743 0.00000 -0.00005 -0.00006 -0.00011 3.09731 D25 -0.04873 0.00001 0.00036 0.00043 0.00079 -0.04794 D26 0.00963 -0.00001 -0.00002 -0.00038 -0.00040 0.00923 D27 -3.13652 0.00000 0.00038 0.00012 0.00050 -3.13602 D28 0.02027 -0.00001 0.00000 -0.00030 -0.00029 0.01997 D29 -3.13013 0.00000 0.00003 0.00006 0.00009 -3.13004 D30 -3.12521 0.00000 0.00002 0.00007 0.00009 -3.12512 D31 0.00758 0.00001 0.00005 0.00043 0.00048 0.00805 D32 -0.00780 0.00001 0.00011 0.00035 0.00047 -0.00734 D33 3.13751 0.00000 0.00002 -0.00002 0.00000 3.13750 D34 -3.14057 0.00000 0.00009 -0.00001 0.00008 -3.14049 D35 0.00474 -0.00001 -0.00001 -0.00038 -0.00039 0.00434 D36 -0.00377 -0.00001 -0.00019 -0.00042 -0.00061 -0.00438 D37 3.13351 0.00000 -0.00009 0.00006 -0.00003 3.13349 D38 3.13411 0.00000 -0.00009 -0.00005 -0.00014 3.13397 D39 -0.01179 0.00001 0.00001 0.00044 0.00044 -0.01135 D40 0.00279 0.00001 0.00014 0.00044 0.00058 0.00337 D41 -3.13425 0.00000 -0.00026 -0.00006 -0.00032 -3.13456 D42 -3.13450 0.00000 0.00005 -0.00005 -0.00001 -3.13451 D43 0.01165 -0.00001 -0.00036 -0.00054 -0.00090 0.01074 D44 3.13007 0.00000 -0.00029 -0.00002 -0.00031 3.12976 D45 -0.01553 0.00000 -0.00010 -0.00008 -0.00018 -0.01572 D46 -0.00109 -0.00001 0.00003 -0.00041 -0.00039 -0.00148 D47 3.13649 -0.00001 0.00021 -0.00048 -0.00026 3.13623 D48 -3.13236 0.00000 0.00027 0.00005 0.00032 -3.13205 D49 0.01373 -0.00001 0.00022 -0.00039 -0.00017 0.01356 D50 -0.00097 0.00001 -0.00004 0.00043 0.00039 -0.00058 D51 -3.13806 0.00000 -0.00009 0.00000 -0.00009 -3.13815 D52 0.00206 0.00001 0.00006 0.00034 0.00040 0.00245 D53 -3.14084 0.00000 -0.00007 -0.00007 -0.00014 -3.14098 D54 -3.13551 0.00001 -0.00013 0.00040 0.00027 -3.13524 D55 0.00478 0.00000 -0.00025 -0.00001 -0.00026 0.00452 D56 -0.00094 -0.00001 -0.00013 -0.00028 -0.00041 -0.00135 D57 3.13968 0.00000 0.00005 0.00021 0.00025 3.13994 D58 -3.14122 0.00000 0.00000 0.00013 0.00013 -3.14110 D59 -0.00060 0.00001 0.00017 0.00062 0.00079 0.00019 D60 -0.00113 0.00001 0.00012 0.00030 0.00041 -0.00072 D61 3.14114 0.00000 -0.00001 -0.00020 -0.00021 3.14094 D62 3.14143 0.00000 -0.00006 -0.00019 -0.00025 3.14118 D63 0.00052 -0.00001 -0.00018 -0.00069 -0.00087 -0.00035 D64 0.00209 -0.00001 -0.00003 -0.00038 -0.00041 0.00168 D65 3.13914 0.00000 0.00002 0.00006 0.00008 3.13922 D66 -3.14018 0.00000 0.00009 0.00012 0.00021 -3.13997 D67 -0.00313 0.00001 0.00014 0.00056 0.00070 -0.00243 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.013990 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-2.118910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019368 -0.311199 -0.315505 2 6 0 -0.134144 -0.577655 1.185898 3 6 0 0.952146 -0.180761 2.121365 4 6 0 0.921287 -0.734472 3.410663 5 6 0 1.887653 -0.378091 4.346997 6 6 0 2.877700 0.550884 4.012654 7 6 0 2.900219 1.113771 2.734676 8 6 0 1.944309 0.752208 1.785435 9 1 0 1.970825 1.187234 0.794030 10 1 0 3.665310 1.841986 2.476226 11 1 0 3.630676 0.832472 4.745180 12 1 0 1.866752 -0.817399 5.341475 13 1 0 0.134398 -1.442833 3.654914 14 8 0 -1.172279 -1.103878 1.595522 15 6 0 -0.501124 1.099954 -0.615962 16 6 0 0.334600 2.037689 -1.230106 17 6 0 -0.137809 3.322948 -1.507623 18 6 0 -1.444345 3.679679 -1.171430 19 6 0 -2.280575 2.743602 -0.556201 20 6 0 -1.813677 1.459142 -0.279797 21 1 0 -2.462508 0.729653 0.201134 22 1 0 -3.299702 3.014920 -0.290890 23 1 0 -1.810099 4.680686 -1.386601 24 1 0 0.518460 4.046418 -1.986097 25 1 0 1.354248 1.763437 -1.487253 26 8 0 1.320130 -0.562772 -0.735595 27 1 0 1.303728 -0.618192 -1.708000 28 1 0 -0.708662 -1.032463 -0.776985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529177 0.000000 3 C 2.626630 1.487498 0.000000 4 C 3.866306 2.467409 1.403509 0.000000 5 C 5.037869 3.757664 2.422303 1.391974 0.000000 6 C 5.279123 4.281980 2.796432 2.417040 1.398203 7 C 4.456246 3.803550 2.418047 2.790902 2.418785 8 C 3.066073 2.539281 1.402736 2.428613 2.800426 9 H 2.727129 2.774759 2.161235 3.411928 3.883392 10 H 5.099688 4.685666 3.402748 3.878269 3.404202 11 H 6.343606 5.369434 3.884015 3.402505 2.159200 12 H 5.984572 4.618429 3.407480 2.151468 1.087389 13 H 4.131400 2.629960 2.147862 1.086567 2.164846 14 O 2.368453 1.233867 2.375255 2.795392 4.178584 15 C 1.521090 2.489126 3.353384 4.647805 5.702792 16 C 2.545401 3.591215 4.066356 5.437447 6.273122 17 C 3.826513 4.740230 5.160769 6.463273 7.216424 18 C 4.323225 5.039695 5.611477 6.787970 7.617136 19 C 3.808254 4.321207 5.115833 6.171300 7.152653 20 C 2.520898 3.019542 4.013058 5.090331 6.203426 21 H 2.705406 2.846067 4.021940 4.888232 6.110580 22 H 4.671645 5.010814 5.840339 6.751014 7.741523 23 H 5.410441 6.089066 6.600719 7.732927 8.493453 24 H 4.697761 5.645307 5.910023 7.221095 7.845958 25 H 2.750260 3.852500 4.118703 5.515124 6.237719 26 O 1.426191 2.409828 2.905782 4.168935 5.117513 27 H 1.945218 3.231682 3.870271 5.134248 6.087825 28 H 1.099233 2.095192 3.447334 4.503547 5.781371 6 7 8 9 10 6 C 0.000000 7 C 1.396630 0.000000 8 C 2.423273 1.394830 0.000000 9 H 3.403953 2.152969 1.082974 0.000000 10 H 2.155895 1.087409 2.150966 2.475836 0.000000 11 H 1.087594 2.157504 3.407399 4.300296 2.483640 12 H 2.158699 3.404831 3.887815 4.970779 4.303114 13 H 3.410072 3.877219 3.404253 4.298182 4.964542 14 O 4.998308 4.775026 3.632388 3.971232 5.732017 15 C 5.756910 4.774526 3.444964 2.847144 5.241318 16 C 6.013691 4.812019 3.652001 2.738181 4.986866 17 C 6.873943 5.666320 4.667778 3.782224 5.703334 18 C 7.439365 6.380971 5.366201 4.662478 6.541490 19 C 7.231199 6.350342 5.224801 4.724384 6.735137 20 C 6.423323 5.605992 4.345963 3.943284 6.145042 21 H 6.563342 5.943503 4.683007 4.496148 6.630497 22 H 7.921632 7.155937 6.077058 5.682951 7.585783 23 H 8.257279 7.203812 6.292084 5.590594 7.277345 24 H 7.332788 6.046395 5.206661 4.244220 5.888507 25 H 5.834394 4.542772 3.475808 2.432371 4.588719 26 O 5.119777 4.165364 2.911076 2.413644 4.647422 27 H 6.047314 5.028504 3.806892 3.156697 5.397898 28 H 6.189476 5.473765 4.097475 3.817695 6.162587 11 12 13 14 15 11 H 0.000000 12 H 2.487785 0.000000 13 H 4.311572 2.497339 0.000000 14 O 6.061202 4.832178 2.462396 0.000000 15 C 6.773859 6.691348 5.010992 3.193429 0.000000 16 C 6.929698 7.326985 6.001462 4.486012 1.398197 17 C 7.713722 8.250509 7.031256 5.504219 2.422553 18 C 8.298717 8.579337 7.212917 5.532853 2.802355 19 C 8.167004 8.041370 6.410291 4.545474 2.423138 20 C 7.435327 7.094145 5.262928 3.239951 1.401720 21 H 7.601699 6.896301 4.836550 2.640236 2.156803 22 H 8.840544 8.549997 6.872698 5.004895 3.406583 23 H 9.055911 9.434786 8.166727 6.539193 3.889594 24 H 8.082415 8.897636 7.880380 6.497087 3.405653 25 H 6.700152 7.318121 6.181431 4.910024 2.154475 26 O 6.109356 6.106915 4.632175 3.455287 2.468995 27 H 7.011608 7.074728 5.550515 4.156893 2.720673 28 H 7.266509 6.641880 4.529999 2.418436 2.148535 16 17 18 19 20 16 C 0.000000 17 C 1.397167 0.000000 18 C 2.421615 1.395463 0.000000 19 C 2.791344 2.415014 1.397866 0.000000 20 C 2.419276 2.791033 2.421199 1.394357 0.000000 21 H 3.403413 3.879338 3.409288 2.159317 1.088316 22 H 3.878821 3.401895 2.158612 1.087485 2.151473 23 H 3.407294 2.157464 1.087239 2.159446 3.406373 24 H 2.154139 1.087674 2.156567 3.402430 3.878701 25 H 1.086748 2.158408 3.406442 3.878082 3.403865 26 O 2.824572 4.221426 5.082388 4.891765 3.757211 27 H 2.867280 4.201282 5.129475 5.047329 4.009152 28 H 3.274072 4.453012 4.785509 4.096135 2.770623 21 22 23 24 25 21 H 0.000000 22 H 2.483028 0.000000 23 H 4.307807 2.488830 0.000000 24 H 4.966999 4.303031 2.486740 0.000000 25 H 4.299650 4.965556 4.305062 2.481812 0.000000 26 O 4.105627 5.860076 6.141334 4.842629 2.444872 27 H 4.432382 6.033181 6.154455 4.738414 2.392371 28 H 2.671656 4.830226 5.850202 5.363097 3.546425 26 27 28 26 O 0.000000 27 H 0.974121 0.000000 28 H 2.082863 2.255687 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.620833 -1.089949 -1.113277 2 6 0 0.557317 -1.361716 -0.177068 3 6 0 1.635396 -0.354548 0.012692 4 6 0 2.821315 -0.792756 0.622124 5 6 0 3.856746 0.106162 0.861752 6 6 0 3.708399 1.453177 0.517489 7 6 0 2.522762 1.893073 -0.075241 8 6 0 1.485217 0.996878 -0.331924 9 1 0 0.570734 1.342708 -0.797710 10 1 0 2.403623 2.941915 -0.336385 11 1 0 4.515714 2.156595 0.708035 12 1 0 4.778212 -0.239312 1.324311 13 1 0 2.910257 -1.840516 0.895834 14 8 0 0.564098 -2.431422 0.437839 15 6 0 -1.696989 -0.322409 -0.360624 16 6 0 -2.136282 0.930758 -0.798284 17 6 0 -3.136351 1.608138 -0.096077 18 6 0 -3.700609 1.040418 1.047000 19 6 0 -3.261476 -0.211804 1.486467 20 6 0 -2.265373 -0.892128 0.787061 21 1 0 -1.920607 -1.866150 1.128892 22 1 0 -3.696325 -0.659934 2.376809 23 1 0 -4.477673 1.569391 1.593302 24 1 0 -3.472922 2.582358 -0.443422 25 1 0 -1.693806 1.377012 -1.684904 26 8 0 -0.147837 -0.420905 -2.280613 27 1 0 -0.858658 -0.477712 -2.944254 28 1 0 -1.004079 -2.087491 -1.370853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9525794 0.3450835 0.3180733 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.5549011083 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001150 0.000099 -0.000021 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.858161355 A.U. after 9 cycles NFock= 9 Conv=0.79D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1152226856 words. Actual scratch disk usage= 1136277544 words. GetIJB would need an additional 55133216 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055162701D+00 E2= -0.2891934006D+00 alpha-beta T2 = 0.5398877026D+00 E2= -0.1551096095D+01 beta-beta T2 = 0.1055162701D+00 E2= -0.2891934006D+00 ANorm= 0.1323223429D+01 E2 = -0.2129482896D+01 EUMP2 = -0.68898764425059D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=6.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=3.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=7.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=8.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.46D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.83D-08 Max=6.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.52D-09 Max=2.89D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.11D-09 Max=9.78D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.99D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.52D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.95D-11 Max=2.83D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.78D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.45D-11 Max=6.02D-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 0.000019377 -0.000041494 0.000027629 2 6 -0.000041113 0.000003911 -0.000011542 3 6 0.000001744 0.000020831 0.000001005 4 6 0.000008552 -0.000020704 -0.000021887 5 6 -0.000012410 0.000027163 0.000013327 6 6 0.000013765 -0.000028483 -0.000006910 7 6 -0.000019535 0.000020072 0.000006058 8 6 0.000008686 -0.000020195 -0.000001264 9 1 -0.000002405 0.000004284 -0.000012681 10 1 0.000004482 -0.000005195 -0.000002558 11 1 -0.000006437 0.000008815 0.000002465 12 1 0.000007022 -0.000008880 -0.000004096 13 1 -0.000006786 0.000003919 0.000003592 14 8 0.000014290 0.000005118 0.000014153 15 6 -0.000007298 0.000004084 -0.000017353 16 6 0.000011260 -0.000001330 0.000004313 17 6 -0.000011477 0.000000368 -0.000010623 18 6 0.000005351 0.000014566 0.000018220 19 6 0.000004861 -0.000031085 -0.000014062 20 6 -0.000008252 0.000024367 0.000024058 21 1 -0.000000542 -0.000000695 -0.000005175 22 1 0.000001667 0.000005553 0.000002518 23 1 -0.000000216 -0.000002186 -0.000005747 24 1 0.000003071 -0.000001151 0.000001433 25 1 -0.000003083 0.000005522 0.000007898 26 8 0.000008510 0.000008062 -0.000009206 27 1 0.000000588 -0.000000008 -0.000000279 28 1 0.000006328 0.000004771 -0.000003286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041494 RMS 0.000013290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051280 RMS 0.000008404 Search for a local minimum. Step number 30 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 26 27 28 29 30 DE= -1.83D-07 DEPred=-2.12D-07 R= 8.65D-01 Trust test= 8.65D-01 RLast= 1.09D-02 DXMaxT set to 8.19D-01 ITU= 0 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00170 0.00262 0.00568 0.01140 0.01265 Eigenvalues --- 0.01995 0.02396 0.02449 0.02783 0.02802 Eigenvalues --- 0.02818 0.02831 0.02836 0.02840 0.02850 Eigenvalues --- 0.02857 0.02858 0.02860 0.02866 0.02883 Eigenvalues --- 0.02944 0.03010 0.03669 0.06457 0.07301 Eigenvalues --- 0.08273 0.13717 0.15952 0.15982 0.15996 Eigenvalues --- 0.16000 0.16004 0.16021 0.16026 0.16058 Eigenvalues --- 0.16108 0.17106 0.19807 0.21416 0.21995 Eigenvalues --- 0.22051 0.22091 0.22199 0.23551 0.23895 Eigenvalues --- 0.25132 0.25578 0.29475 0.31383 0.32217 Eigenvalues --- 0.32953 0.33168 0.33224 0.33237 0.33248 Eigenvalues --- 0.33255 0.33280 0.33342 0.33473 0.34098 Eigenvalues --- 0.37357 0.43738 0.44988 0.49745 0.50005 Eigenvalues --- 0.50432 0.50633 0.51827 0.55648 0.55874 Eigenvalues --- 0.56266 0.56472 0.56638 0.56724 0.56902 Eigenvalues --- 0.61313 0.67217 0.98516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.91958914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18691 -0.20853 0.02105 -0.00962 0.01019 Iteration 1 RMS(Cart)= 0.00027573 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88973 -0.00002 0.00000 -0.00003 -0.00003 2.88970 R2 2.87444 0.00002 -0.00001 0.00004 0.00003 2.87448 R3 2.69511 0.00001 0.00001 0.00002 0.00003 2.69514 R4 2.07725 -0.00001 0.00000 -0.00001 -0.00001 2.07724 R5 2.81096 -0.00002 0.00001 -0.00002 -0.00001 2.81095 R6 2.33167 -0.00001 -0.00001 -0.00001 -0.00002 2.33165 R7 2.65225 -0.00001 0.00000 -0.00002 -0.00002 2.65223 R8 2.65079 -0.00001 0.00000 -0.00001 -0.00001 2.65078 R9 2.63045 0.00000 0.00000 0.00001 0.00001 2.63046 R10 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R11 2.64222 0.00000 0.00000 -0.00001 -0.00001 2.64221 R12 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R13 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R14 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R15 2.63585 0.00000 0.00000 -0.00001 -0.00001 2.63584 R16 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R17 2.04652 0.00001 0.00000 0.00002 0.00002 2.04655 R18 2.64221 0.00000 0.00001 0.00000 0.00001 2.64222 R19 2.64887 0.00001 0.00001 0.00001 0.00002 2.64889 R20 2.64026 0.00000 0.00000 0.00000 0.00000 2.64026 R21 2.05366 -0.00001 0.00000 -0.00001 -0.00001 2.05364 R22 2.63704 0.00000 0.00000 -0.00001 -0.00001 2.63704 R23 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R24 2.64158 0.00000 0.00000 0.00000 -0.00001 2.64158 R25 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R26 2.63495 -0.00001 0.00000 -0.00002 -0.00002 2.63493 R27 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R28 2.05662 0.00000 0.00000 0.00000 -0.00001 2.05661 R29 1.84082 0.00000 -0.00002 0.00002 0.00000 1.84082 A1 1.90903 -0.00003 0.00000 -0.00008 -0.00008 1.90895 A2 1.90600 0.00002 0.00002 0.00003 0.00006 1.90606 A3 1.82430 0.00001 0.00002 0.00006 0.00008 1.82438 A4 1.98551 0.00000 -0.00003 -0.00002 -0.00005 1.98546 A5 1.90413 0.00001 0.00001 0.00002 0.00003 1.90416 A6 1.92789 0.00000 -0.00002 -0.00001 -0.00003 1.92786 A7 2.11316 -0.00005 0.00001 -0.00013 -0.00013 2.11303 A8 2.05265 0.00005 -0.00001 0.00013 0.00012 2.05277 A9 2.11700 0.00000 0.00000 0.00000 0.00001 2.11701 A10 2.04473 0.00000 -0.00001 0.00000 -0.00002 2.04471 A11 2.14526 -0.00001 0.00002 -0.00002 0.00000 2.14526 A12 2.09202 0.00001 0.00000 0.00003 0.00003 2.09205 A13 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A14 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 A15 2.11585 0.00000 0.00000 0.00000 0.00000 2.11585 A16 2.09536 0.00000 0.00000 -0.00001 -0.00001 2.09535 A17 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A18 2.09523 0.00000 0.00000 0.00000 0.00000 2.09524 A19 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 A20 2.09577 0.00000 0.00000 0.00000 0.00000 2.09578 A21 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09531 A22 2.10273 0.00000 0.00000 0.00000 0.00000 2.10273 A23 2.09293 0.00000 0.00000 0.00000 0.00000 2.09293 A24 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A25 2.08767 -0.00001 0.00000 -0.00002 -0.00002 2.08765 A26 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A27 2.09682 0.00001 0.00000 0.00002 0.00002 2.09683 A28 2.11725 0.00000 -0.00002 0.00003 0.00001 2.11726 A29 2.07936 0.00001 0.00003 -0.00002 0.00001 2.07937 A30 2.08653 0.00000 -0.00001 -0.00001 -0.00002 2.08651 A31 2.09682 0.00000 0.00000 0.00001 0.00001 2.09683 A32 2.08920 0.00000 0.00000 0.00001 0.00001 2.08921 A33 2.09716 0.00000 0.00000 -0.00002 -0.00002 2.09714 A34 2.09888 0.00000 0.00001 0.00001 0.00001 2.09889 A35 2.08891 0.00000 -0.00001 -0.00001 -0.00002 2.08889 A36 2.09539 0.00000 0.00000 0.00001 0.00001 2.09540 A37 2.08857 0.00000 -0.00001 -0.00002 -0.00002 2.08854 A38 2.09746 0.00000 0.00000 0.00000 0.00000 2.09745 A39 2.09716 0.00000 0.00001 0.00002 0.00003 2.09719 A40 2.09879 0.00001 0.00000 0.00002 0.00003 2.09882 A41 2.09546 -0.00001 0.00000 -0.00001 -0.00001 2.09545 A42 2.08894 0.00000 0.00000 -0.00001 -0.00002 2.08892 A43 2.09677 0.00000 0.00000 0.00000 0.00000 2.09678 A44 2.08572 0.00000 0.00000 0.00000 0.00000 2.08573 A45 2.10068 0.00000 -0.00001 0.00000 0.00000 2.10068 A46 1.86320 0.00000 -0.00002 0.00002 0.00001 1.86321 D1 -1.49238 0.00000 -0.00040 0.00021 -0.00019 -1.49257 D2 1.61985 0.00000 -0.00032 0.00018 -0.00014 1.61971 D3 0.69082 -0.00001 -0.00042 0.00016 -0.00026 0.69056 D4 -2.48014 -0.00001 -0.00034 0.00012 -0.00021 -2.48035 D5 2.75388 0.00000 -0.00042 0.00019 -0.00023 2.75365 D6 -0.41708 0.00000 -0.00034 0.00016 -0.00018 -0.41726 D7 2.11976 -0.00001 -0.00005 -0.00011 -0.00016 2.11960 D8 -1.03214 0.00000 0.00000 0.00014 0.00014 -1.03200 D9 -0.01659 -0.00001 -0.00006 -0.00008 -0.00014 -0.01673 D10 3.11470 0.00000 -0.00001 0.00017 0.00016 3.11486 D11 -2.17768 0.00000 -0.00003 -0.00007 -0.00009 -2.17778 D12 0.95360 0.00000 0.00003 0.00018 0.00021 0.95381 D13 2.88262 0.00002 -0.00013 0.00005 -0.00009 2.88253 D14 -1.26256 -0.00001 -0.00014 -0.00004 -0.00018 -1.26274 D15 0.88561 -0.00001 -0.00016 -0.00004 -0.00020 0.88541 D16 -2.88307 0.00000 0.00047 0.00012 0.00059 -2.88248 D17 0.31068 0.00000 0.00043 -0.00007 0.00036 0.31104 D18 0.28898 0.00000 0.00039 0.00015 0.00054 0.28952 D19 -2.80046 0.00000 0.00034 -0.00004 0.00031 -2.80015 D20 -3.11204 0.00000 0.00001 0.00004 0.00006 -3.11199 D21 0.03296 0.00000 -0.00006 -0.00019 -0.00025 0.03271 D22 -0.02094 0.00001 0.00006 0.00022 0.00028 -0.02066 D23 3.12407 0.00000 -0.00002 -0.00001 -0.00003 3.12404 D24 3.09731 0.00000 -0.00003 -0.00005 -0.00008 3.09724 D25 -0.04794 0.00000 0.00005 0.00019 0.00024 -0.04770 D26 0.00923 -0.00001 -0.00007 -0.00024 -0.00031 0.00892 D27 -3.13602 0.00000 0.00001 0.00000 0.00001 -3.13601 D28 0.01997 0.00000 -0.00005 -0.00021 -0.00027 0.01971 D29 -3.13004 0.00000 0.00002 0.00005 0.00007 -3.12997 D30 -3.12512 0.00000 0.00002 0.00002 0.00005 -3.12507 D31 0.00805 0.00001 0.00010 0.00029 0.00039 0.00844 D32 -0.00734 0.00000 0.00007 0.00023 0.00029 -0.00704 D33 3.13750 0.00000 -0.00001 -0.00005 -0.00007 3.13744 D34 -3.14049 0.00000 -0.00001 -0.00004 -0.00005 -3.14054 D35 0.00434 -0.00001 -0.00009 -0.00032 -0.00041 0.00394 D36 -0.00438 -0.00001 -0.00008 -0.00025 -0.00033 -0.00471 D37 3.13349 0.00000 0.00001 0.00003 0.00004 3.13352 D38 3.13397 0.00000 0.00000 0.00003 0.00003 3.13400 D39 -0.01135 0.00001 0.00009 0.00031 0.00040 -0.01095 D40 0.00337 0.00001 0.00008 0.00026 0.00034 0.00371 D41 -3.13456 0.00000 0.00000 0.00002 0.00002 -3.13454 D42 -3.13451 0.00000 -0.00001 -0.00002 -0.00003 -3.13454 D43 0.01074 0.00000 -0.00009 -0.00026 -0.00035 0.01039 D44 3.12976 0.00000 -0.00001 0.00004 0.00003 3.12979 D45 -0.01572 0.00000 -0.00004 0.00011 0.00007 -0.01565 D46 -0.00148 0.00000 -0.00006 -0.00021 -0.00027 -0.00175 D47 3.13623 -0.00001 -0.00010 -0.00014 -0.00024 3.13599 D48 -3.13205 0.00000 0.00002 0.00000 0.00001 -3.13203 D49 0.01356 -0.00001 -0.00007 -0.00022 -0.00030 0.01326 D50 -0.00058 0.00001 0.00007 0.00024 0.00031 -0.00027 D51 -3.13815 0.00000 -0.00002 0.00002 0.00000 -3.13816 D52 0.00245 0.00000 0.00005 0.00018 0.00023 0.00269 D53 -3.14098 0.00000 -0.00001 0.00000 -0.00001 -3.14099 D54 -3.13524 0.00001 0.00009 0.00011 0.00020 -3.13504 D55 0.00452 0.00000 0.00003 -0.00007 -0.00005 0.00447 D56 -0.00135 0.00000 -0.00005 -0.00018 -0.00023 -0.00158 D57 3.13994 0.00000 0.00003 0.00008 0.00011 3.14005 D58 -3.14110 0.00000 0.00001 0.00001 0.00002 -3.14108 D59 0.00019 0.00000 0.00010 0.00026 0.00036 0.00055 D60 -0.00072 0.00000 0.00005 0.00021 0.00027 -0.00045 D61 3.14094 0.00000 -0.00004 0.00000 -0.00004 3.14089 D62 3.14118 0.00000 -0.00003 -0.00005 -0.00007 3.14111 D63 -0.00035 0.00000 -0.00012 -0.00026 -0.00038 -0.00073 D64 0.00168 -0.00001 -0.00007 -0.00024 -0.00031 0.00137 D65 3.13922 0.00000 0.00003 -0.00002 0.00001 3.13923 D66 -3.13997 0.00000 0.00003 -0.00003 0.00000 -3.13997 D67 -0.00243 0.00000 0.00012 0.00019 0.00031 -0.00212 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-3.110816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5211 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4262 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2339 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4027 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0876 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.083 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3972 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0867 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0877 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0872 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3944 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0883 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9741 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.3794 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.2058 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.5246 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.7614 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.0988 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.4597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0749 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 117.608 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2952 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.1543 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.9145 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.864 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1097 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6605 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2295 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0554 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8949 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0479 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.868 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.079 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0528 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4778 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.916 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6059 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.6145 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.2465 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.1387 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.3092 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.1388 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.5494 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1392 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7022 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.1583 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.257 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6858 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0571 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6661 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1755 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1585 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2518 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0609 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6873 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.1363 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.5032 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.36 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7536 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -85.507 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 92.8103 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 39.5811 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -142.1015 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 157.7857 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -23.897 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 121.4532 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -59.1374 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -0.9503 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 178.4591 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -124.7721 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 54.6373 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 165.1619 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -72.3391 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 50.7418 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -165.1876 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 17.8006 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 16.5573 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -160.4545 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.307 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.8885 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -1.1996 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 178.9959 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 177.4629 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -2.7467 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.529 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.6807 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.1445 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3381 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.0561 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.4613 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4203 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7656 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.937 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.2489 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.251 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.5355 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.5631 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.6503 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.1932 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5973 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.594 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.6154 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.3222 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -0.9005 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.0848 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.6925 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.453 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.7771 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0331 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.803 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.1405 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.9648 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6359 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2589 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0772 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9052 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.9716 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0108 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.041 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9624 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9766 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.02 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0962 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8641 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9072 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.1393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019368 -0.311199 -0.315505 2 6 0 -0.134144 -0.577655 1.185898 3 6 0 0.952146 -0.180761 2.121365 4 6 0 0.921287 -0.734472 3.410663 5 6 0 1.887653 -0.378091 4.346997 6 6 0 2.877700 0.550884 4.012654 7 6 0 2.900219 1.113771 2.734676 8 6 0 1.944309 0.752208 1.785435 9 1 0 1.970825 1.187234 0.794030 10 1 0 3.665310 1.841986 2.476226 11 1 0 3.630676 0.832472 4.745180 12 1 0 1.866752 -0.817399 5.341475 13 1 0 0.134398 -1.442833 3.654914 14 8 0 -1.172279 -1.103878 1.595522 15 6 0 -0.501124 1.099954 -0.615962 16 6 0 0.334600 2.037689 -1.230106 17 6 0 -0.137809 3.322948 -1.507623 18 6 0 -1.444345 3.679679 -1.171430 19 6 0 -2.280575 2.743602 -0.556201 20 6 0 -1.813677 1.459142 -0.279797 21 1 0 -2.462508 0.729653 0.201134 22 1 0 -3.299702 3.014920 -0.290890 23 1 0 -1.810099 4.680686 -1.386601 24 1 0 0.518460 4.046418 -1.986097 25 1 0 1.354248 1.763437 -1.487253 26 8 0 1.320130 -0.562772 -0.735595 27 1 0 1.303728 -0.618192 -1.708000 28 1 0 -0.708662 -1.032463 -0.776985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529177 0.000000 3 C 2.626630 1.487498 0.000000 4 C 3.866306 2.467409 1.403509 0.000000 5 C 5.037869 3.757664 2.422303 1.391974 0.000000 6 C 5.279123 4.281980 2.796432 2.417040 1.398203 7 C 4.456246 3.803550 2.418047 2.790902 2.418785 8 C 3.066073 2.539281 1.402736 2.428613 2.800426 9 H 2.727129 2.774759 2.161235 3.411928 3.883392 10 H 5.099688 4.685666 3.402748 3.878269 3.404202 11 H 6.343606 5.369434 3.884015 3.402505 2.159200 12 H 5.984572 4.618429 3.407480 2.151468 1.087389 13 H 4.131400 2.629960 2.147862 1.086567 2.164846 14 O 2.368453 1.233867 2.375255 2.795392 4.178584 15 C 1.521090 2.489126 3.353384 4.647805 5.702792 16 C 2.545401 3.591215 4.066356 5.437447 6.273122 17 C 3.826513 4.740230 5.160769 6.463273 7.216424 18 C 4.323225 5.039695 5.611477 6.787970 7.617136 19 C 3.808254 4.321207 5.115833 6.171300 7.152653 20 C 2.520898 3.019542 4.013058 5.090331 6.203426 21 H 2.705406 2.846067 4.021940 4.888232 6.110580 22 H 4.671645 5.010814 5.840339 6.751014 7.741523 23 H 5.410441 6.089066 6.600719 7.732927 8.493453 24 H 4.697761 5.645307 5.910023 7.221095 7.845958 25 H 2.750260 3.852500 4.118703 5.515124 6.237719 26 O 1.426191 2.409828 2.905782 4.168935 5.117513 27 H 1.945218 3.231682 3.870271 5.134248 6.087825 28 H 1.099233 2.095192 3.447334 4.503547 5.781371 6 7 8 9 10 6 C 0.000000 7 C 1.396630 0.000000 8 C 2.423273 1.394830 0.000000 9 H 3.403953 2.152969 1.082974 0.000000 10 H 2.155895 1.087409 2.150966 2.475836 0.000000 11 H 1.087594 2.157504 3.407399 4.300296 2.483640 12 H 2.158699 3.404831 3.887815 4.970779 4.303114 13 H 3.410072 3.877219 3.404253 4.298182 4.964542 14 O 4.998308 4.775026 3.632388 3.971232 5.732017 15 C 5.756910 4.774526 3.444964 2.847144 5.241318 16 C 6.013691 4.812019 3.652001 2.738181 4.986866 17 C 6.873943 5.666320 4.667778 3.782224 5.703334 18 C 7.439365 6.380971 5.366201 4.662478 6.541490 19 C 7.231199 6.350342 5.224801 4.724384 6.735137 20 C 6.423323 5.605992 4.345963 3.943284 6.145042 21 H 6.563342 5.943503 4.683007 4.496148 6.630497 22 H 7.921632 7.155937 6.077058 5.682951 7.585783 23 H 8.257279 7.203812 6.292084 5.590594 7.277345 24 H 7.332788 6.046395 5.206661 4.244220 5.888507 25 H 5.834394 4.542772 3.475808 2.432371 4.588719 26 O 5.119777 4.165364 2.911076 2.413644 4.647422 27 H 6.047314 5.028504 3.806892 3.156697 5.397898 28 H 6.189476 5.473765 4.097475 3.817695 6.162587 11 12 13 14 15 11 H 0.000000 12 H 2.487785 0.000000 13 H 4.311572 2.497339 0.000000 14 O 6.061202 4.832178 2.462396 0.000000 15 C 6.773859 6.691348 5.010992 3.193429 0.000000 16 C 6.929698 7.326985 6.001462 4.486012 1.398197 17 C 7.713722 8.250509 7.031256 5.504219 2.422553 18 C 8.298717 8.579337 7.212917 5.532853 2.802355 19 C 8.167004 8.041370 6.410291 4.545474 2.423138 20 C 7.435327 7.094145 5.262928 3.239951 1.401720 21 H 7.601699 6.896301 4.836550 2.640236 2.156803 22 H 8.840544 8.549997 6.872698 5.004895 3.406583 23 H 9.055911 9.434786 8.166727 6.539193 3.889594 24 H 8.082415 8.897636 7.880380 6.497087 3.405653 25 H 6.700152 7.318121 6.181431 4.910024 2.154475 26 O 6.109356 6.106915 4.632175 3.455287 2.468995 27 H 7.011608 7.074728 5.550515 4.156893 2.720673 28 H 7.266509 6.641880 4.529999 2.418436 2.148535 16 17 18 19 20 16 C 0.000000 17 C 1.397167 0.000000 18 C 2.421615 1.395463 0.000000 19 C 2.791344 2.415014 1.397866 0.000000 20 C 2.419276 2.791033 2.421199 1.394357 0.000000 21 H 3.403413 3.879338 3.409288 2.159317 1.088316 22 H 3.878821 3.401895 2.158612 1.087485 2.151473 23 H 3.407294 2.157464 1.087239 2.159446 3.406373 24 H 2.154139 1.087674 2.156567 3.402430 3.878701 25 H 1.086748 2.158408 3.406442 3.878082 3.403865 26 O 2.824572 4.221426 5.082388 4.891765 3.757211 27 H 2.867280 4.201282 5.129475 5.047329 4.009152 28 H 3.274072 4.453012 4.785509 4.096135 2.770623 21 22 23 24 25 21 H 0.000000 22 H 2.483028 0.000000 23 H 4.307807 2.488830 0.000000 24 H 4.966999 4.303031 2.486740 0.000000 25 H 4.299650 4.965556 4.305062 2.481812 0.000000 26 O 4.105627 5.860076 6.141334 4.842629 2.444872 27 H 4.432382 6.033181 6.154455 4.738414 2.392371 28 H 2.671656 4.830226 5.850202 5.363097 3.546425 26 27 28 26 O 0.000000 27 H 0.974121 0.000000 28 H 2.082863 2.255687 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.620833 -1.089949 -1.113277 2 6 0 0.557317 -1.361716 -0.177068 3 6 0 1.635396 -0.354548 0.012692 4 6 0 2.821315 -0.792756 0.622124 5 6 0 3.856746 0.106162 0.861752 6 6 0 3.708399 1.453177 0.517489 7 6 0 2.522762 1.893073 -0.075241 8 6 0 1.485217 0.996878 -0.331924 9 1 0 0.570734 1.342708 -0.797710 10 1 0 2.403623 2.941915 -0.336385 11 1 0 4.515714 2.156595 0.708035 12 1 0 4.778212 -0.239312 1.324311 13 1 0 2.910257 -1.840516 0.895834 14 8 0 0.564098 -2.431422 0.437839 15 6 0 -1.696989 -0.322409 -0.360624 16 6 0 -2.136282 0.930758 -0.798284 17 6 0 -3.136351 1.608138 -0.096077 18 6 0 -3.700609 1.040418 1.047000 19 6 0 -3.261476 -0.211804 1.486467 20 6 0 -2.265373 -0.892128 0.787061 21 1 0 -1.920607 -1.866150 1.128892 22 1 0 -3.696325 -0.659934 2.376809 23 1 0 -4.477673 1.569391 1.593302 24 1 0 -3.472922 2.582358 -0.443422 25 1 0 -1.693806 1.377012 -1.684904 26 8 0 -0.147837 -0.420905 -2.280613 27 1 0 -0.858658 -0.477712 -2.944254 28 1 0 -1.004079 -2.087491 -1.370853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9525794 0.3450835 0.3180733 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58719 -20.55293 -11.33777 -11.30567 -11.25180 Alpha occ. eigenvalues -- -11.24626 -11.24475 -11.24356 -11.24240 -11.24228 Alpha occ. eigenvalues -- -11.24201 -11.24121 -11.24054 -11.23899 -11.23679 Alpha occ. eigenvalues -- -11.23612 -1.38800 -1.36889 -1.15687 -1.15236 Alpha occ. eigenvalues -- -1.05494 -1.02917 -1.01695 -1.01482 -0.95625 Alpha occ. eigenvalues -- -0.86064 -0.83117 -0.82752 -0.81007 -0.75498 Alpha occ. eigenvalues -- -0.71649 -0.71045 -0.68628 -0.66091 -0.64722 Alpha occ. eigenvalues -- -0.63463 -0.62494 -0.61079 -0.59982 -0.59313 Alpha occ. eigenvalues -- -0.58871 -0.58445 -0.54987 -0.53143 -0.51651 Alpha occ. eigenvalues -- -0.51186 -0.50212 -0.49451 -0.49087 -0.48241 Alpha occ. eigenvalues -- -0.46166 -0.41525 -0.34050 -0.33709 -0.33337 Alpha occ. eigenvalues -- -0.32748 Alpha virt. eigenvalues -- 0.08598 0.13111 0.13795 0.14593 0.20711 Alpha virt. eigenvalues -- 0.21753 0.23902 0.24345 0.27705 0.29707 Alpha virt. eigenvalues -- 0.30417 0.30708 0.31473 0.32740 0.33277 Alpha virt. eigenvalues -- 0.33790 0.35192 0.36762 0.38208 0.39549 Alpha virt. eigenvalues -- 0.43457 0.44384 0.46514 0.46765 0.47376 Alpha virt. eigenvalues -- 0.47869 0.48851 0.50896 0.51722 0.53839 Alpha virt. eigenvalues -- 0.56479 0.59253 0.67466 0.69038 0.71712 Alpha virt. eigenvalues -- 0.73619 0.74457 0.74837 0.75835 0.77067 Alpha virt. eigenvalues -- 0.77189 0.77761 0.78185 0.80057 0.80953 Alpha virt. eigenvalues -- 0.81790 0.81971 0.82536 0.83035 0.83489 Alpha virt. eigenvalues -- 0.83665 0.83892 0.84117 0.86299 0.87762 Alpha virt. eigenvalues -- 0.88562 0.89036 0.90858 0.91714 0.94159 Alpha virt. eigenvalues -- 0.95206 0.98533 0.99708 1.01389 1.02991 Alpha virt. eigenvalues -- 1.04308 1.06554 1.08577 1.09926 1.10362 Alpha virt. eigenvalues -- 1.10974 1.11164 1.11529 1.11949 1.14298 Alpha virt. eigenvalues -- 1.14467 1.15370 1.16617 1.17149 1.18560 Alpha virt. eigenvalues -- 1.19832 1.20366 1.21216 1.22806 1.24591 Alpha virt. eigenvalues -- 1.25398 1.27257 1.29684 1.31367 1.31845 Alpha virt. eigenvalues -- 1.32870 1.36074 1.37337 1.38542 1.39892 Alpha virt. eigenvalues -- 1.40723 1.43024 1.44814 1.46073 1.48778 Alpha virt. eigenvalues -- 1.50362 1.53876 1.55045 1.55825 1.63503 Alpha virt. eigenvalues -- 1.66316 1.67188 1.68131 1.70269 1.70682 Alpha virt. eigenvalues -- 1.71294 1.72168 1.73644 1.75403 1.76127 Alpha virt. eigenvalues -- 1.77047 1.78141 1.78517 1.79205 1.80232 Alpha virt. eigenvalues -- 1.86455 1.91492 1.97791 2.00882 2.02725 Alpha virt. eigenvalues -- 2.05999 2.08279 2.09946 2.11461 2.12485 Alpha virt. eigenvalues -- 2.14275 2.16374 2.17089 2.19358 2.21553 Alpha virt. eigenvalues -- 2.22907 2.24766 2.26086 2.29644 2.30200 Alpha virt. eigenvalues -- 2.31569 2.33202 2.36057 2.37884 2.38544 Alpha virt. eigenvalues -- 2.40446 2.42682 2.44939 2.45885 2.46481 Alpha virt. eigenvalues -- 2.47009 2.47762 2.48247 2.50334 2.52617 Alpha virt. eigenvalues -- 2.57069 2.61012 2.61944 2.63100 2.63269 Alpha virt. eigenvalues -- 2.63545 2.64931 2.69398 2.71119 2.74828 Alpha virt. eigenvalues -- 2.80924 2.87331 2.89791 2.91860 2.92616 Alpha virt. eigenvalues -- 2.93038 2.94502 2.96788 2.98929 3.00082 Alpha virt. eigenvalues -- 3.02767 3.06146 3.08475 3.09809 3.10075 Alpha virt. eigenvalues -- 3.11117 3.11740 3.15898 3.21901 3.25074 Alpha virt. eigenvalues -- 3.26423 3.37171 3.39807 3.45405 3.53444 Alpha virt. eigenvalues -- 3.78032 3.80049 4.26566 4.47880 4.51260 Alpha virt. eigenvalues -- 4.51496 4.54030 4.54736 4.57246 4.59474 Alpha virt. eigenvalues -- 4.69728 4.75853 4.76248 4.80142 4.85768 Alpha virt. eigenvalues -- 5.04082 5.13425 5.17022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899267 0.354721 -0.090835 0.005220 -0.000005 -0.000011 2 C 0.354721 4.429695 0.362918 -0.035923 0.002756 -0.000008 3 C -0.090835 0.362918 4.982647 0.528670 -0.042918 -0.029143 4 C 0.005220 -0.035923 0.528670 4.909763 0.531450 -0.042381 5 C -0.000005 0.002756 -0.042918 0.531450 4.932931 0.540875 6 C -0.000011 -0.000008 -0.029143 -0.042381 0.540875 4.880250 7 C -0.000317 0.002260 -0.035864 -0.033968 -0.043328 0.547774 8 C 0.001562 -0.028324 0.542080 -0.047648 -0.032617 -0.044798 9 H 0.000829 -0.003356 -0.024926 0.002697 0.000029 0.002244 10 H 0.000004 -0.000073 0.001710 0.000251 0.002362 -0.029745 11 H 0.000000 0.000005 0.000204 0.002220 -0.029590 0.381168 12 H 0.000001 -0.000088 0.002053 -0.028768 0.382544 -0.030297 13 H 0.000308 -0.003690 -0.027441 0.376298 -0.028321 0.002135 14 O -0.069644 0.533130 -0.081245 0.001603 0.000715 -0.000008 15 C 0.319075 -0.067850 0.004065 -0.000062 -0.000006 0.000002 16 C -0.033036 -0.001186 0.000345 0.000008 -0.000001 0.000001 17 C 0.002031 -0.000016 -0.000027 0.000000 0.000000 0.000000 18 C 0.000164 -0.000005 0.000002 0.000000 0.000000 0.000000 19 C 0.001646 0.000262 -0.000012 -0.000001 0.000000 0.000000 20 C -0.050913 -0.000420 0.001555 -0.000060 0.000000 0.000000 21 H -0.001918 0.000186 0.000430 -0.000011 0.000000 0.000000 22 H -0.000082 0.000002 -0.000001 0.000000 0.000000 0.000000 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.004551 -0.000016 0.000043 0.000001 0.000000 0.000000 26 O 0.177298 -0.038538 0.004749 -0.000283 -0.000011 0.000007 27 H -0.016840 0.006017 -0.000408 0.000013 0.000000 0.000000 28 H 0.419480 -0.054081 0.004465 -0.000097 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000317 0.001562 0.000829 0.000004 0.000000 0.000001 2 C 0.002260 -0.028324 -0.003356 -0.000073 0.000005 -0.000088 3 C -0.035864 0.542080 -0.024926 0.001710 0.000204 0.002053 4 C -0.033968 -0.047648 0.002697 0.000251 0.002220 -0.028768 5 C -0.043328 -0.032617 0.000029 0.002362 -0.029590 0.382544 6 C 0.547774 -0.044798 0.002244 -0.029745 0.381168 -0.030297 7 C 4.918304 0.540651 -0.026365 0.382795 -0.029431 0.002382 8 C 0.540651 4.897744 0.369199 -0.028998 0.002404 0.000204 9 H -0.026365 0.369199 0.431431 -0.001039 -0.000091 0.000008 10 H 0.382795 -0.028998 -0.001039 0.470027 -0.001386 -0.000102 11 H -0.029431 0.002404 -0.000091 -0.001386 0.467065 -0.001360 12 H 0.002382 0.000204 0.000008 -0.000102 -0.001360 0.468142 13 H 0.000051 0.002598 -0.000091 0.000009 -0.000087 -0.001145 14 O -0.000044 0.002009 -0.000001 0.000000 0.000000 0.000000 15 C 0.000031 -0.002912 -0.000209 -0.000001 0.000000 0.000000 16 C 0.000025 -0.003210 0.003448 -0.000002 0.000000 0.000000 17 C 0.000000 -0.000131 0.000213 0.000000 0.000000 0.000000 18 C 0.000000 0.000010 -0.000019 0.000000 0.000000 0.000000 19 C 0.000000 0.000002 -0.000042 0.000000 0.000000 0.000000 20 C 0.000008 -0.000113 -0.000051 0.000000 0.000000 0.000000 21 H 0.000000 -0.000036 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 25 H 0.000003 -0.000467 -0.000097 0.000000 0.000000 0.000000 26 O -0.000044 -0.008733 0.001988 -0.000006 0.000000 0.000000 27 H -0.000001 0.000484 -0.000051 0.000000 0.000000 0.000000 28 H 0.000005 -0.000034 0.000199 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000308 -0.069644 0.319075 -0.033036 0.002031 0.000164 2 C -0.003690 0.533130 -0.067850 -0.001186 -0.000016 -0.000005 3 C -0.027441 -0.081245 0.004065 0.000345 -0.000027 0.000002 4 C 0.376298 0.001603 -0.000062 0.000008 0.000000 0.000000 5 C -0.028321 0.000715 -0.000006 -0.000001 0.000000 0.000000 6 C 0.002135 -0.000008 0.000002 0.000001 0.000000 0.000000 7 C 0.000051 -0.000044 0.000031 0.000025 0.000000 0.000000 8 C 0.002598 0.002009 -0.002912 -0.003210 -0.000131 0.000010 9 H -0.000091 -0.000001 -0.000209 0.003448 0.000213 -0.000019 10 H 0.000009 0.000000 -0.000001 -0.000002 0.000000 0.000000 11 H -0.000087 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001145 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.423809 0.008079 -0.000008 0.000000 0.000000 0.000000 14 O 0.008079 8.179983 -0.004776 -0.000047 0.000001 0.000001 15 C -0.000008 -0.004776 4.991978 0.554988 -0.039506 -0.031261 16 C 0.000000 -0.000047 0.554988 4.950576 0.530537 -0.044591 17 C 0.000000 0.000001 -0.039506 0.530537 4.898633 0.552883 18 C 0.000000 0.000001 -0.031261 -0.044591 0.552883 4.896943 19 C 0.000000 0.000185 -0.039256 -0.034844 -0.042416 0.545307 20 C -0.000002 0.000487 0.530723 -0.039894 -0.034364 -0.045338 21 H -0.000001 0.007007 -0.031685 0.002416 0.000102 0.002141 22 H 0.000000 -0.000001 0.001941 0.000219 0.002448 -0.029843 23 H 0.000000 0.000000 0.000215 0.002429 -0.029988 0.382192 24 H 0.000000 0.000000 0.002143 -0.031006 0.382399 -0.029214 25 H 0.000000 -0.000001 -0.032489 0.378258 -0.027293 0.002256 26 O -0.000012 0.001223 -0.044114 -0.005668 0.000569 -0.000007 27 H 0.000000 -0.000109 -0.002958 0.002250 -0.000040 -0.000003 28 H -0.000001 0.004222 -0.052033 0.001294 0.000018 0.000015 19 20 21 22 23 24 1 C 0.001646 -0.050913 -0.001918 -0.000082 0.000006 -0.000089 2 C 0.000262 -0.000420 0.000186 0.000002 0.000000 0.000001 3 C -0.000012 0.001555 0.000430 -0.000001 0.000000 0.000000 4 C -0.000001 -0.000060 -0.000011 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 0.000008 0.000000 0.000000 0.000000 0.000000 8 C 0.000002 -0.000113 -0.000036 0.000000 0.000000 -0.000002 9 H -0.000042 -0.000051 0.000002 0.000000 0.000000 0.000003 10 H 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 -0.000002 -0.000001 0.000000 0.000000 0.000000 14 O 0.000185 0.000487 0.007007 -0.000001 0.000000 0.000000 15 C -0.039256 0.530723 -0.031685 0.001941 0.000215 0.002143 16 C -0.034844 -0.039894 0.002416 0.000219 0.002429 -0.031006 17 C -0.042416 -0.034364 0.000102 0.002448 -0.029988 0.382399 18 C 0.545307 -0.045338 0.002141 -0.029843 0.382192 -0.029214 19 C 4.896988 0.538320 -0.023858 0.381666 -0.029749 0.002434 20 C 0.538320 4.954860 0.373990 -0.028567 0.002432 0.000210 21 H -0.023858 0.373990 0.426603 -0.001154 -0.000090 0.000008 22 H 0.381666 -0.028567 -0.001154 0.466129 -0.001400 -0.000102 23 H -0.029749 0.002432 -0.000090 -0.001400 0.470027 -0.001447 24 H 0.002434 0.000210 0.000008 -0.000102 -0.001447 0.471659 25 H 0.000049 0.002912 -0.000092 0.000009 -0.000098 -0.001214 26 O -0.000035 0.002675 0.000026 0.000000 0.000000 0.000000 27 H -0.000001 -0.000168 -0.000007 0.000000 0.000000 0.000001 28 H 0.000036 -0.000616 0.001525 -0.000002 0.000000 0.000001 25 26 27 28 1 C -0.004551 0.177298 -0.016840 0.419480 2 C -0.000016 -0.038538 0.006017 -0.054081 3 C 0.000043 0.004749 -0.000408 0.004465 4 C 0.000001 -0.000283 0.000013 -0.000097 5 C 0.000000 -0.000011 0.000000 -0.000001 6 C 0.000000 0.000007 0.000000 0.000000 7 C 0.000003 -0.000044 -0.000001 0.000005 8 C -0.000467 -0.008733 0.000484 -0.000034 9 H -0.000097 0.001988 -0.000051 0.000199 10 H 0.000000 -0.000006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000012 0.000000 -0.000001 14 O -0.000001 0.001223 -0.000109 0.004222 15 C -0.032489 -0.044114 -0.002958 -0.052033 16 C 0.378258 -0.005668 0.002250 0.001294 17 C -0.027293 0.000569 -0.000040 0.000018 18 C 0.002256 -0.000007 -0.000003 0.000015 19 C 0.000049 -0.000035 -0.000001 0.000036 20 C 0.002912 0.002675 -0.000168 -0.000616 21 H -0.000092 0.000026 -0.000007 0.001525 22 H 0.000009 0.000000 0.000000 -0.000002 23 H -0.000098 0.000000 0.000000 0.000000 24 H -0.001214 0.000000 0.000001 0.000001 25 H 0.461926 0.008609 -0.000276 0.000199 26 O 0.008609 8.429566 0.252629 -0.028527 27 H -0.000276 0.252629 0.314972 -0.005985 28 H 0.000199 -0.028527 -0.005985 0.494474 Mulliken charges: 1 1 C 0.086628 2 C 0.541624 3 C -0.103118 4 C -0.168995 5 C -0.216864 6 C -0.178064 7 C -0.224926 8 C -0.160924 9 H 0.244050 10 H 0.204195 11 H 0.208881 12 H 0.206426 13 H 0.247509 14 O -0.582770 15 C -0.056034 16 C -0.233310 17 C -0.196055 18 C -0.201634 19 C -0.196682 20 C -0.207667 21 H 0.244414 22 H 0.208735 23 H 0.205472 24 H 0.204214 25 H 0.212330 26 O -0.753359 27 H 0.450483 28 H 0.215440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302068 2 C 0.541624 3 C -0.103118 4 C 0.078514 5 C -0.010438 6 C 0.030817 7 C -0.020731 8 C 0.083125 14 O -0.582770 15 C -0.056034 16 C -0.020979 17 C 0.008159 18 C 0.003838 19 C 0.012054 20 C 0.036747 26 O -0.302877 Electronic spatial extent (au): = 3709.3644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3842 Y= 2.4283 Z= -1.1273 Tot= 3.0139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7075 YY= -92.8978 ZZ= -89.2860 XY= 1.6980 XZ= 3.6451 YZ= 0.7708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2562 YY= -4.9340 ZZ= -1.3222 XY= 1.6980 XZ= 3.6451 YZ= 0.7708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6887 YYY= 23.5301 ZZZ= -25.5011 XYY= -3.3236 XXY= 14.6247 XXZ= 30.0589 XZZ= -26.6970 YZZ= -10.9794 YYZ= -13.5710 XYZ= -0.1447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3337.3052 YYYY= -962.6053 ZZZZ= -537.3188 XXXY= -32.2306 XXXZ= 11.2542 YYYX= 15.9028 YYYZ= 3.6380 ZZZX= 23.6331 ZZZY= 1.5166 XXYY= -661.3439 XXZZ= -649.2261 YYZZ= -252.6218 XXYZ= 2.6508 YYXZ= 5.5641 ZZXY= 2.8241 N-N= 1.012554901108D+03 E-N=-3.630370389360D+03 KE= 6.852755371321D+02 B after Tr= -0.088164 0.092523 0.148301 Rot= 0.999447 0.020000 -0.024923 0.009206 Ang= 3.81 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,1,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.52917697 B2=1.48749771 B3=1.40350915 B4=1.39197402 B5=1.39820343 B6=1.39662967 B7=1.4027359 B8=1.08297434 B9=1.08740918 B10=1.08759397 B11=1.08738906 B12=1.08656696 B13=1.23386652 B14=1.52109032 B15=1.39819694 B16=1.39716726 B17=1.39546348 B18=1.39786591 B19=1.39435682 B20=1.08831554 B21=1.08748454 B22=1.08723883 B23=1.08767359 B24=1.08674808 B25=1.42619073 B26=0.97412109 B27=1.09923277 A1=121.07490469 A2=117.15432154 A3=120.10965431 A4=120.05535563 A5=119.86795867 A6=119.86401078 A7=120.24652345 A8=119.60590537 A9=120.079026 A10=120.04794224 A11=121.22954602 A12=121.29518041 A13=109.37944253 A14=121.30921545 A15=120.13921075 A16=120.25698538 A17=119.66606026 A18=120.25182648 A19=120.3600358 A20=120.0608881 A21=120.17547454 A22=119.68581552 A23=119.70215159 A24=109.20583944 A25=106.75361426 A26=104.524609 D1=-165.18764746 D2=-178.30700777 D3=1.14445352 D4=-0.42028879 D5=-1.19959431 D6=-179.68067146 D7=-179.59400686 D8=179.76564268 D9=-179.93702031 D10=-179.05613557 D11=16.55731055 D12=-85.50704088 D13=121.45317051 D14=179.32217754 D15=0.1404606 D16=-0.07721229 D17=-0.04104593 D18=179.8641415 D19=179.96237882 D20=179.90518685 D21=-179.96479211 D22=-0.90048266 D23=39.58113688 D24=165.1618567 D25=157.78568758 1\1\GINC-COMPUTE-0-13\FOpt\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\17-Ja n-2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\R-Benzoin (Confo rmer 3)\\0,1\C,0.0386505323,-0.283657807,-0.3669941644\C,-0.0761256467 ,-0.550114433,1.1344083449\C,1.0101639111,-0.1532201431,2.0698758049\C ,0.9793055556,-0.7069315992,3.3591738045\C,1.9456714536,-0.3505502498, 4.295507584\C,2.9357177274,0.5784253353,3.961164076\C,2.9582371212,1.1 413115431,2.6831866051\C,2.0023267678,0.7797490611,1.7339452477\H,2.02 88427898,1.2147749426,0.7425407927\H,3.7233283188,1.8695270962,2.42473 68287\H,3.6886943539,0.8600132338,4.6936905898\H,1.9247702526,-0.78985 85029,5.2899855225\H,0.1924165128,-1.415292302,3.6034247302\O,-1.11426 06972,-1.0763369497,1.54403266\C,-0.443105738,1.1274948278,-0.66745199 98\C,0.3926179264,2.0652302849,-1.2815960056\C,-0.0797907222,3.3504893 728,-1.5591126878\C,-1.3863265213,3.7072203034,-1.2229199273\C,-2.2225 568502,2.7711431058,-0.6076903636\C,-1.7556589132,1.4866828389,-0.3312 86547\H,-2.404489951,0.7571935736,0.1496442339\H,-3.2416836569,3.04246 09062,-0.3423795617\H,-1.7520803581,4.7082267434,-1.4380908131\H,0.576 4779948,4.073958518,-2.0375869327\H,1.4122662867,1.7909779135,-1.53874 23685\O,1.3781485294,-0.5352306154,-0.7870849114\H,1.3617463923,-0.590 6508828,-1.7594899005\H,-0.6506435397,-1.0049219593,-0.8284748118\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-686.8581614\MP2=-688.9876443\RMSD= 7.851e-09\RMSF=1.329e-05\Dipole=0.4688784,0.611174,-0.6233927\PG=C01 [ X(C14H12O2)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 8 hours 56 minutes 32.7 seconds. File lengths (MBytes): RWF= 8811 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 13:41:21 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-13362/200545/Gau-23006.chk" ----------------------- R-Benzoin (Conformer 3) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0193676813,-0.3111987055,-0.3155046428 C,0,-0.1341438603,-0.5776553315,1.1858978664 C,0,0.9521456975,-0.1807610415,2.1213653265 C,0,0.921287342,-0.7344724976,3.4106633261 C,0,1.88765324,-0.3780911482,4.3469971055 C,0,2.8776995138,0.5508844368,4.0126535975 C,0,2.9002189076,1.1137706446,2.7346761267 C,0,1.9443085541,0.7522081627,1.7854347692 H,0,1.9708245762,1.1872340442,0.7940303143 H,0,3.6653101052,1.8419861978,2.4762263503 H,0,3.6306761403,0.8324723354,4.7451801113 H,0,1.866752039,-0.8173994013,5.341475044 H,0,0.1343982992,-1.4428332005,3.6549142517 O,0,-1.1722789108,-1.1038778481,1.5955221816 C,0,-0.5011239516,1.0999539294,-0.6159624782 C,0,0.3345997128,2.0376893865,-1.230106484 C,0,-0.1378089358,3.3229484743,-1.5076231662 C,0,-1.4443447349,3.679679405,-1.1714304057 C,0,-2.2805750639,2.7436022073,-0.5562008421 C,0,-1.8136771268,1.4591419405,-0.2797970255 H,0,-2.4625081646,0.7296526751,0.2011337554 H,0,-3.2997018705,3.0149200078,-0.2908900401 H,0,-1.8100985718,4.680685845,-1.3866012916 H,0,0.5184597812,4.0464176196,-1.9860974111 H,0,1.3542480731,1.7634370151,-1.4872528469 O,0,1.3201303158,-0.5627715138,-0.7355953898 H,0,1.3037281787,-0.6181917812,-1.7080003789 H,0,-0.7086617533,-1.0324628577,-0.7769852902 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5211 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4262 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0992 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2339 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4027 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.392 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3982 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3966 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3948 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0874 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.083 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3982 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4017 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3972 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0867 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3955 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0877 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3979 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0872 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3944 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0875 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0883 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9741 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 109.3794 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 109.2058 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.5246 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 113.7614 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 109.0988 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.4597 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.0749 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.608 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.2952 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.1543 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.9145 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.864 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1097 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.6605 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.2295 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0554 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.8949 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0479 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.868 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.079 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0528 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.4778 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.916 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.6059 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.6145 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.2465 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.1387 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.3092 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 119.1388 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.5494 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.1392 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.7022 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 120.1583 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.257 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6858 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.0571 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.6661 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1755 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1585 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.2518 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0609 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.6873 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.1363 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.5032 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.36 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 106.7536 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -85.507 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 92.8103 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 39.5811 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -142.1015 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 157.7857 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -23.897 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 121.4532 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -59.1374 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -0.9503 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 178.4591 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) -124.7721 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) 54.6373 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 165.1619 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -72.3391 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 50.7418 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -165.1876 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 17.8006 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 16.5573 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -160.4545 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.307 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 1.8885 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -1.1996 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 178.9959 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 177.4629 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -2.7467 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) 0.529 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -179.6807 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 1.1445 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3381 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.0561 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.4613 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4203 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7656 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.937 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) 0.2489 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.251 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.5355 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.5631 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.6503 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.1932 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5973 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.594 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.6154 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 179.3222 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -0.9005 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.0848 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.6925 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -179.453 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 0.7771 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.0331 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.803 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.1405 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) -179.9648 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.6359 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.2589 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.0772 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9052 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.9716 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.0108 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.041 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.9624 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9766 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.02 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.0962 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.8641 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9072 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.1393 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 -0.019368 -0.311199 -0.315505 2 6 0 -0.134144 -0.577655 1.185898 3 6 0 0.952146 -0.180761 2.121365 4 6 0 0.921287 -0.734472 3.410663 5 6 0 1.887653 -0.378091 4.346997 6 6 0 2.877700 0.550884 4.012654 7 6 0 2.900219 1.113771 2.734676 8 6 0 1.944309 0.752208 1.785435 9 1 0 1.970825 1.187234 0.794030 10 1 0 3.665310 1.841986 2.476226 11 1 0 3.630676 0.832472 4.745180 12 1 0 1.866752 -0.817399 5.341475 13 1 0 0.134398 -1.442833 3.654914 14 8 0 -1.172279 -1.103878 1.595522 15 6 0 -0.501124 1.099954 -0.615962 16 6 0 0.334600 2.037689 -1.230106 17 6 0 -0.137809 3.322948 -1.507623 18 6 0 -1.444345 3.679679 -1.171430 19 6 0 -2.280575 2.743602 -0.556201 20 6 0 -1.813677 1.459142 -0.279797 21 1 0 -2.462508 0.729653 0.201134 22 1 0 -3.299702 3.014920 -0.290890 23 1 0 -1.810099 4.680686 -1.386601 24 1 0 0.518460 4.046418 -1.986097 25 1 0 1.354248 1.763437 -1.487253 26 8 0 1.320130 -0.562772 -0.735595 27 1 0 1.303728 -0.618192 -1.708000 28 1 0 -0.708662 -1.032463 -0.776985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529177 0.000000 3 C 2.626630 1.487498 0.000000 4 C 3.866306 2.467409 1.403509 0.000000 5 C 5.037869 3.757664 2.422303 1.391974 0.000000 6 C 5.279123 4.281980 2.796432 2.417040 1.398203 7 C 4.456246 3.803550 2.418047 2.790902 2.418785 8 C 3.066073 2.539281 1.402736 2.428613 2.800426 9 H 2.727129 2.774759 2.161235 3.411928 3.883392 10 H 5.099688 4.685666 3.402748 3.878269 3.404202 11 H 6.343606 5.369434 3.884015 3.402505 2.159200 12 H 5.984572 4.618429 3.407480 2.151468 1.087389 13 H 4.131400 2.629960 2.147862 1.086567 2.164846 14 O 2.368453 1.233867 2.375255 2.795392 4.178584 15 C 1.521090 2.489126 3.353384 4.647805 5.702792 16 C 2.545401 3.591215 4.066356 5.437447 6.273122 17 C 3.826513 4.740230 5.160769 6.463273 7.216424 18 C 4.323225 5.039695 5.611477 6.787970 7.617136 19 C 3.808254 4.321207 5.115833 6.171300 7.152653 20 C 2.520898 3.019542 4.013058 5.090331 6.203426 21 H 2.705406 2.846067 4.021940 4.888232 6.110580 22 H 4.671645 5.010814 5.840339 6.751014 7.741523 23 H 5.410441 6.089066 6.600719 7.732927 8.493453 24 H 4.697761 5.645307 5.910023 7.221095 7.845958 25 H 2.750260 3.852500 4.118703 5.515124 6.237719 26 O 1.426191 2.409828 2.905782 4.168935 5.117513 27 H 1.945218 3.231682 3.870271 5.134248 6.087825 28 H 1.099233 2.095192 3.447334 4.503547 5.781371 6 7 8 9 10 6 C 0.000000 7 C 1.396630 0.000000 8 C 2.423273 1.394830 0.000000 9 H 3.403953 2.152969 1.082974 0.000000 10 H 2.155895 1.087409 2.150966 2.475836 0.000000 11 H 1.087594 2.157504 3.407399 4.300296 2.483640 12 H 2.158699 3.404831 3.887815 4.970779 4.303114 13 H 3.410072 3.877219 3.404253 4.298182 4.964542 14 O 4.998308 4.775026 3.632388 3.971232 5.732017 15 C 5.756910 4.774526 3.444964 2.847144 5.241318 16 C 6.013691 4.812019 3.652001 2.738181 4.986866 17 C 6.873943 5.666320 4.667778 3.782224 5.703334 18 C 7.439365 6.380971 5.366201 4.662478 6.541490 19 C 7.231199 6.350342 5.224801 4.724384 6.735137 20 C 6.423323 5.605992 4.345963 3.943284 6.145042 21 H 6.563342 5.943503 4.683007 4.496148 6.630497 22 H 7.921632 7.155937 6.077058 5.682951 7.585783 23 H 8.257279 7.203812 6.292084 5.590594 7.277345 24 H 7.332788 6.046395 5.206661 4.244220 5.888507 25 H 5.834394 4.542772 3.475808 2.432371 4.588719 26 O 5.119777 4.165364 2.911076 2.413644 4.647422 27 H 6.047314 5.028504 3.806892 3.156697 5.397898 28 H 6.189476 5.473765 4.097475 3.817695 6.162587 11 12 13 14 15 11 H 0.000000 12 H 2.487785 0.000000 13 H 4.311572 2.497339 0.000000 14 O 6.061202 4.832178 2.462396 0.000000 15 C 6.773859 6.691348 5.010992 3.193429 0.000000 16 C 6.929698 7.326985 6.001462 4.486012 1.398197 17 C 7.713722 8.250509 7.031256 5.504219 2.422553 18 C 8.298717 8.579337 7.212917 5.532853 2.802355 19 C 8.167004 8.041370 6.410291 4.545474 2.423138 20 C 7.435327 7.094145 5.262928 3.239951 1.401720 21 H 7.601699 6.896301 4.836550 2.640236 2.156803 22 H 8.840544 8.549997 6.872698 5.004895 3.406583 23 H 9.055911 9.434786 8.166727 6.539193 3.889594 24 H 8.082415 8.897636 7.880380 6.497087 3.405653 25 H 6.700152 7.318121 6.181431 4.910024 2.154475 26 O 6.109356 6.106915 4.632175 3.455287 2.468995 27 H 7.011608 7.074728 5.550515 4.156893 2.720673 28 H 7.266509 6.641880 4.529999 2.418436 2.148535 16 17 18 19 20 16 C 0.000000 17 C 1.397167 0.000000 18 C 2.421615 1.395463 0.000000 19 C 2.791344 2.415014 1.397866 0.000000 20 C 2.419276 2.791033 2.421199 1.394357 0.000000 21 H 3.403413 3.879338 3.409288 2.159317 1.088316 22 H 3.878821 3.401895 2.158612 1.087485 2.151473 23 H 3.407294 2.157464 1.087239 2.159446 3.406373 24 H 2.154139 1.087674 2.156567 3.402430 3.878701 25 H 1.086748 2.158408 3.406442 3.878082 3.403865 26 O 2.824572 4.221426 5.082388 4.891765 3.757211 27 H 2.867280 4.201282 5.129475 5.047329 4.009152 28 H 3.274072 4.453012 4.785509 4.096135 2.770623 21 22 23 24 25 21 H 0.000000 22 H 2.483028 0.000000 23 H 4.307807 2.488830 0.000000 24 H 4.966999 4.303031 2.486740 0.000000 25 H 4.299650 4.965556 4.305062 2.481812 0.000000 26 O 4.105627 5.860076 6.141334 4.842629 2.444872 27 H 4.432382 6.033181 6.154455 4.738414 2.392371 28 H 2.671656 4.830226 5.850202 5.363097 3.546425 26 27 28 26 O 0.000000 27 H 0.974121 0.000000 28 H 2.082863 2.255687 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 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 -0.620833 -1.089949 -1.113277 2 6 0 0.557317 -1.361716 -0.177068 3 6 0 1.635396 -0.354548 0.012692 4 6 0 2.821315 -0.792756 0.622124 5 6 0 3.856746 0.106162 0.861752 6 6 0 3.708399 1.453177 0.517489 7 6 0 2.522762 1.893073 -0.075241 8 6 0 1.485217 0.996878 -0.331924 9 1 0 0.570734 1.342708 -0.797710 10 1 0 2.403623 2.941915 -0.336385 11 1 0 4.515714 2.156595 0.708035 12 1 0 4.778212 -0.239312 1.324311 13 1 0 2.910257 -1.840516 0.895834 14 8 0 0.564098 -2.431422 0.437839 15 6 0 -1.696989 -0.322409 -0.360624 16 6 0 -2.136282 0.930758 -0.798284 17 6 0 -3.136351 1.608138 -0.096077 18 6 0 -3.700609 1.040418 1.047000 19 6 0 -3.261476 -0.211804 1.486467 20 6 0 -2.265373 -0.892128 0.787061 21 1 0 -1.920607 -1.866150 1.128892 22 1 0 -3.696325 -0.659934 2.376809 23 1 0 -4.477673 1.569391 1.593302 24 1 0 -3.472922 2.582358 -0.443422 25 1 0 -1.693806 1.377012 -1.684904 26 8 0 -0.147837 -0.420905 -2.280613 27 1 0 -0.858658 -0.477712 -2.944254 28 1 0 -1.004079 -2.087491 -1.370853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9525794 0.3450835 0.3180733 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.5549011083 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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= 264 RedAO= T EigKep= 4.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200545/Gau-23006.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) = -686.858161355 A.U. after 1 cycles NFock= 1 Conv=0.27D-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: 17 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 16 NFV= 0 NROrb= 248 NOA= 40 NOB= 40 NVA= 208 NVB= 208 Disk-based method using ON**2 memory for 40 occupieds at a time. Permanent disk used for amplitudes= 168829024 words. Estimated scratch disk usage= 1206194352 words. Actual scratch disk usage= 1192669872 words. GetIJB would need an additional 204790112 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 17 to 56 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. PrsmSu: requested number of processors reduced to: 7 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055162713D+00 E2= -0.2891934022D+00 alpha-beta T2 = 0.5398877087D+00 E2= -0.1551096101D+01 beta-beta T2 = 0.1055162713D+00 E2= -0.2891934022D+00 ANorm= 0.1323223432D+01 E2 = -0.2129482906D+01 EUMP2 = -0.68898764426033D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 6 ShMem 1 Linda. G2DrvN: will do 4 centers at a time, making 8 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. 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=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 87. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 5.86D+01 2.93D+00. AX will form 48 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 2.69D+00 1.96D-01. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 5.02D-02 2.95D-02. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 6.00D-04 2.51D-03. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 4.35D-06 1.72D-04. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 2.80D-08 1.13D-05. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 84 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 1.77D-10 1.06D-06. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 1.01D-12 7.06D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.15D-09 XBig12= 5.52D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 605 with 87 vectors. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 = 271351808 In DefCFB: NBatch= 1 ICI= 56 ICA=208 LFMax= 16 Large arrays: LIAPS= 3247276032 LIARS= 322882560 words. Semi-Direct transformation. ModeAB= 4 MOrb= 56 LenV= 31886848 LASXX= 438711658 LTotXX= 438711658 LenRXX= 883396570 LTotAB= 444684912 MaxLAS= 441612864 LenRXY= 0 NonZer= 1322108228 LenScr= 2006717440 LnRSAI= 441612864 LnScr1= 674129920 LExtra= 0 Total= 4005856794 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 16894679 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 56. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1055162713D+00 E2= -0.2891934022D+00 alpha-beta T2 = 0.5398877087D+00 E2= -0.1551096101D+01 beta-beta T2 = 0.1055162713D+00 E2= -0.2891934022D+00 ANorm= 0.1871320524D+01 E2 = -0.2129482906D+01 EUMP2 = -0.68898764426033D+03 IDoAtm=1111111111111111111111111111 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=3.57D-03 Max=6.82D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-04 Max=1.44D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.32D-04 Max=6.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.32D-05 Max=3.13D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-05 Max=1.09D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-05 Max=3.03D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.40D-06 Max=7.16D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-07 Max=8.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.64D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.46D-08 Max=1.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.83D-08 Max=6.55D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.52D-09 Max=2.89D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.11D-09 Max=9.78D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.99D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=6.52D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.95D-11 Max=2.83D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=3.78D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.45D-11 Max=6.02D-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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 8 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. 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 1199386118 words for in-memory AO integral storage. DD1Dir will call FoFJK 114 times, MxPair= 28 NAB= 1596 NAA= 0 NBB= 0 NumPrc= 8. 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 4.67% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 10 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58719 -20.55293 -11.33777 -11.30567 -11.25180 Alpha occ. eigenvalues -- -11.24626 -11.24475 -11.24356 -11.24240 -11.24228 Alpha occ. eigenvalues -- -11.24201 -11.24121 -11.24054 -11.23899 -11.23679 Alpha occ. eigenvalues -- -11.23612 -1.38800 -1.36889 -1.15687 -1.15236 Alpha occ. eigenvalues -- -1.05494 -1.02917 -1.01695 -1.01482 -0.95625 Alpha occ. eigenvalues -- -0.86064 -0.83117 -0.82752 -0.81007 -0.75498 Alpha occ. eigenvalues -- -0.71649 -0.71045 -0.68628 -0.66091 -0.64722 Alpha occ. eigenvalues -- -0.63463 -0.62494 -0.61079 -0.59982 -0.59313 Alpha occ. eigenvalues -- -0.58871 -0.58445 -0.54987 -0.53143 -0.51651 Alpha occ. eigenvalues -- -0.51186 -0.50212 -0.49451 -0.49087 -0.48241 Alpha occ. eigenvalues -- -0.46166 -0.41525 -0.34050 -0.33709 -0.33337 Alpha occ. eigenvalues -- -0.32748 Alpha virt. eigenvalues -- 0.08598 0.13111 0.13795 0.14593 0.20711 Alpha virt. eigenvalues -- 0.21753 0.23902 0.24345 0.27705 0.29707 Alpha virt. eigenvalues -- 0.30417 0.30708 0.31473 0.32740 0.33277 Alpha virt. eigenvalues -- 0.33790 0.35192 0.36762 0.38208 0.39549 Alpha virt. eigenvalues -- 0.43457 0.44384 0.46514 0.46765 0.47376 Alpha virt. eigenvalues -- 0.47869 0.48851 0.50896 0.51722 0.53839 Alpha virt. eigenvalues -- 0.56479 0.59253 0.67466 0.69038 0.71712 Alpha virt. eigenvalues -- 0.73619 0.74457 0.74837 0.75835 0.77067 Alpha virt. eigenvalues -- 0.77189 0.77761 0.78185 0.80057 0.80953 Alpha virt. eigenvalues -- 0.81790 0.81971 0.82536 0.83035 0.83489 Alpha virt. eigenvalues -- 0.83665 0.83892 0.84117 0.86299 0.87762 Alpha virt. eigenvalues -- 0.88562 0.89036 0.90858 0.91714 0.94159 Alpha virt. eigenvalues -- 0.95206 0.98533 0.99708 1.01389 1.02991 Alpha virt. eigenvalues -- 1.04308 1.06554 1.08577 1.09926 1.10362 Alpha virt. eigenvalues -- 1.10974 1.11164 1.11529 1.11949 1.14298 Alpha virt. eigenvalues -- 1.14467 1.15370 1.16617 1.17149 1.18560 Alpha virt. eigenvalues -- 1.19832 1.20366 1.21216 1.22806 1.24591 Alpha virt. eigenvalues -- 1.25398 1.27257 1.29684 1.31367 1.31845 Alpha virt. eigenvalues -- 1.32870 1.36074 1.37337 1.38542 1.39892 Alpha virt. eigenvalues -- 1.40723 1.43024 1.44814 1.46073 1.48778 Alpha virt. eigenvalues -- 1.50362 1.53876 1.55045 1.55825 1.63503 Alpha virt. eigenvalues -- 1.66316 1.67188 1.68131 1.70269 1.70682 Alpha virt. eigenvalues -- 1.71294 1.72168 1.73644 1.75403 1.76127 Alpha virt. eigenvalues -- 1.77047 1.78141 1.78517 1.79205 1.80232 Alpha virt. eigenvalues -- 1.86455 1.91492 1.97791 2.00882 2.02725 Alpha virt. eigenvalues -- 2.05999 2.08279 2.09946 2.11461 2.12485 Alpha virt. eigenvalues -- 2.14275 2.16374 2.17089 2.19358 2.21553 Alpha virt. eigenvalues -- 2.22907 2.24766 2.26086 2.29644 2.30200 Alpha virt. eigenvalues -- 2.31569 2.33202 2.36057 2.37884 2.38544 Alpha virt. eigenvalues -- 2.40446 2.42682 2.44939 2.45885 2.46481 Alpha virt. eigenvalues -- 2.47009 2.47762 2.48247 2.50334 2.52617 Alpha virt. eigenvalues -- 2.57069 2.61012 2.61944 2.63100 2.63269 Alpha virt. eigenvalues -- 2.63545 2.64931 2.69398 2.71119 2.74828 Alpha virt. eigenvalues -- 2.80924 2.87331 2.89791 2.91860 2.92616 Alpha virt. eigenvalues -- 2.93038 2.94502 2.96788 2.98929 3.00082 Alpha virt. eigenvalues -- 3.02767 3.06146 3.08475 3.09809 3.10075 Alpha virt. eigenvalues -- 3.11117 3.11740 3.15898 3.21901 3.25074 Alpha virt. eigenvalues -- 3.26423 3.37171 3.39807 3.45405 3.53444 Alpha virt. eigenvalues -- 3.78032 3.80049 4.26566 4.47880 4.51260 Alpha virt. eigenvalues -- 4.51496 4.54030 4.54736 4.57246 4.59474 Alpha virt. eigenvalues -- 4.69728 4.75853 4.76248 4.80142 4.85768 Alpha virt. eigenvalues -- 5.04082 5.13425 5.17022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899267 0.354721 -0.090835 0.005220 -0.000005 -0.000011 2 C 0.354721 4.429695 0.362918 -0.035923 0.002756 -0.000008 3 C -0.090835 0.362918 4.982646 0.528670 -0.042918 -0.029143 4 C 0.005220 -0.035923 0.528670 4.909763 0.531450 -0.042381 5 C -0.000005 0.002756 -0.042918 0.531450 4.932931 0.540875 6 C -0.000011 -0.000008 -0.029143 -0.042381 0.540875 4.880251 7 C -0.000317 0.002260 -0.035864 -0.033968 -0.043328 0.547774 8 C 0.001562 -0.028324 0.542080 -0.047648 -0.032617 -0.044798 9 H 0.000829 -0.003356 -0.024926 0.002697 0.000029 0.002244 10 H 0.000004 -0.000073 0.001710 0.000251 0.002362 -0.029745 11 H 0.000000 0.000005 0.000204 0.002220 -0.029590 0.381168 12 H 0.000001 -0.000088 0.002053 -0.028768 0.382544 -0.030297 13 H 0.000308 -0.003690 -0.027441 0.376298 -0.028321 0.002135 14 O -0.069644 0.533130 -0.081245 0.001603 0.000715 -0.000008 15 C 0.319075 -0.067850 0.004065 -0.000062 -0.000006 0.000002 16 C -0.033036 -0.001186 0.000345 0.000008 -0.000001 0.000001 17 C 0.002031 -0.000016 -0.000027 0.000000 0.000000 0.000000 18 C 0.000164 -0.000005 0.000002 0.000000 0.000000 0.000000 19 C 0.001646 0.000262 -0.000012 -0.000001 0.000000 0.000000 20 C -0.050913 -0.000420 0.001555 -0.000060 0.000000 0.000000 21 H -0.001918 0.000186 0.000430 -0.000011 0.000000 0.000000 22 H -0.000082 0.000002 -0.000001 0.000000 0.000000 0.000000 23 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000089 0.000001 0.000000 0.000000 0.000000 0.000000 25 H -0.004551 -0.000016 0.000043 0.000001 0.000000 0.000000 26 O 0.177298 -0.038538 0.004749 -0.000283 -0.000011 0.000007 27 H -0.016840 0.006017 -0.000408 0.000013 0.000000 0.000000 28 H 0.419480 -0.054081 0.004465 -0.000097 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000317 0.001562 0.000829 0.000004 0.000000 0.000001 2 C 0.002260 -0.028324 -0.003356 -0.000073 0.000005 -0.000088 3 C -0.035864 0.542080 -0.024926 0.001710 0.000204 0.002053 4 C -0.033968 -0.047648 0.002697 0.000251 0.002220 -0.028768 5 C -0.043328 -0.032617 0.000029 0.002362 -0.029590 0.382544 6 C 0.547774 -0.044798 0.002244 -0.029745 0.381168 -0.030297 7 C 4.918304 0.540651 -0.026365 0.382795 -0.029431 0.002382 8 C 0.540651 4.897744 0.369199 -0.028998 0.002404 0.000204 9 H -0.026365 0.369199 0.431431 -0.001039 -0.000091 0.000008 10 H 0.382795 -0.028998 -0.001039 0.470027 -0.001386 -0.000102 11 H -0.029431 0.002404 -0.000091 -0.001386 0.467065 -0.001360 12 H 0.002382 0.000204 0.000008 -0.000102 -0.001360 0.468142 13 H 0.000051 0.002598 -0.000091 0.000009 -0.000087 -0.001145 14 O -0.000044 0.002009 -0.000001 0.000000 0.000000 0.000000 15 C 0.000031 -0.002912 -0.000209 -0.000001 0.000000 0.000000 16 C 0.000025 -0.003210 0.003448 -0.000002 0.000000 0.000000 17 C 0.000000 -0.000131 0.000213 0.000000 0.000000 0.000000 18 C 0.000000 0.000010 -0.000019 0.000000 0.000000 0.000000 19 C 0.000000 0.000002 -0.000042 0.000000 0.000000 0.000000 20 C 0.000008 -0.000113 -0.000051 0.000000 0.000000 0.000000 21 H 0.000000 -0.000036 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 25 H 0.000003 -0.000467 -0.000097 0.000000 0.000000 0.000000 26 O -0.000044 -0.008733 0.001988 -0.000006 0.000000 0.000000 27 H -0.000001 0.000484 -0.000051 0.000000 0.000000 0.000000 28 H 0.000005 -0.000034 0.000199 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000308 -0.069644 0.319075 -0.033036 0.002031 0.000164 2 C -0.003690 0.533130 -0.067850 -0.001186 -0.000016 -0.000005 3 C -0.027441 -0.081245 0.004065 0.000345 -0.000027 0.000002 4 C 0.376298 0.001603 -0.000062 0.000008 0.000000 0.000000 5 C -0.028321 0.000715 -0.000006 -0.000001 0.000000 0.000000 6 C 0.002135 -0.000008 0.000002 0.000001 0.000000 0.000000 7 C 0.000051 -0.000044 0.000031 0.000025 0.000000 0.000000 8 C 0.002598 0.002009 -0.002912 -0.003210 -0.000131 0.000010 9 H -0.000091 -0.000001 -0.000209 0.003448 0.000213 -0.000019 10 H 0.000009 0.000000 -0.000001 -0.000002 0.000000 0.000000 11 H -0.000087 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001145 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.423809 0.008079 -0.000008 0.000000 0.000000 0.000000 14 O 0.008079 8.179983 -0.004776 -0.000047 0.000001 0.000001 15 C -0.000008 -0.004776 4.991978 0.554988 -0.039506 -0.031261 16 C 0.000000 -0.000047 0.554988 4.950576 0.530537 -0.044591 17 C 0.000000 0.000001 -0.039506 0.530537 4.898633 0.552883 18 C 0.000000 0.000001 -0.031261 -0.044591 0.552883 4.896943 19 C 0.000000 0.000185 -0.039256 -0.034844 -0.042416 0.545307 20 C -0.000002 0.000487 0.530723 -0.039894 -0.034364 -0.045338 21 H -0.000001 0.007007 -0.031685 0.002416 0.000102 0.002141 22 H 0.000000 -0.000001 0.001941 0.000219 0.002448 -0.029843 23 H 0.000000 0.000000 0.000215 0.002429 -0.029988 0.382192 24 H 0.000000 0.000000 0.002143 -0.031006 0.382399 -0.029214 25 H 0.000000 -0.000001 -0.032489 0.378258 -0.027293 0.002256 26 O -0.000012 0.001223 -0.044114 -0.005668 0.000569 -0.000007 27 H 0.000000 -0.000109 -0.002958 0.002250 -0.000040 -0.000003 28 H -0.000001 0.004222 -0.052033 0.001294 0.000018 0.000015 19 20 21 22 23 24 1 C 0.001646 -0.050913 -0.001918 -0.000082 0.000006 -0.000089 2 C 0.000262 -0.000420 0.000186 0.000002 0.000000 0.000001 3 C -0.000012 0.001555 0.000430 -0.000001 0.000000 0.000000 4 C -0.000001 -0.000060 -0.000011 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 0.000008 0.000000 0.000000 0.000000 0.000000 8 C 0.000002 -0.000113 -0.000036 0.000000 0.000000 -0.000002 9 H -0.000042 -0.000051 0.000002 0.000000 0.000000 0.000003 10 H 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 -0.000002 -0.000001 0.000000 0.000000 0.000000 14 O 0.000185 0.000487 0.007007 -0.000001 0.000000 0.000000 15 C -0.039256 0.530723 -0.031685 0.001941 0.000215 0.002143 16 C -0.034844 -0.039894 0.002416 0.000219 0.002429 -0.031006 17 C -0.042416 -0.034364 0.000102 0.002448 -0.029988 0.382399 18 C 0.545307 -0.045338 0.002141 -0.029843 0.382192 -0.029214 19 C 4.896988 0.538320 -0.023858 0.381666 -0.029749 0.002434 20 C 0.538320 4.954860 0.373990 -0.028567 0.002432 0.000210 21 H -0.023858 0.373990 0.426603 -0.001154 -0.000090 0.000008 22 H 0.381666 -0.028567 -0.001154 0.466129 -0.001400 -0.000102 23 H -0.029749 0.002432 -0.000090 -0.001400 0.470027 -0.001447 24 H 0.002434 0.000210 0.000008 -0.000102 -0.001447 0.471659 25 H 0.000049 0.002912 -0.000092 0.000009 -0.000098 -0.001214 26 O -0.000035 0.002675 0.000026 0.000000 0.000000 0.000000 27 H -0.000001 -0.000168 -0.000007 0.000000 0.000000 0.000001 28 H 0.000036 -0.000616 0.001525 -0.000002 0.000000 0.000001 25 26 27 28 1 C -0.004551 0.177298 -0.016840 0.419480 2 C -0.000016 -0.038538 0.006017 -0.054081 3 C 0.000043 0.004749 -0.000408 0.004465 4 C 0.000001 -0.000283 0.000013 -0.000097 5 C 0.000000 -0.000011 0.000000 -0.000001 6 C 0.000000 0.000007 0.000000 0.000000 7 C 0.000003 -0.000044 -0.000001 0.000005 8 C -0.000467 -0.008733 0.000484 -0.000034 9 H -0.000097 0.001988 -0.000051 0.000199 10 H 0.000000 -0.000006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000012 0.000000 -0.000001 14 O -0.000001 0.001223 -0.000109 0.004222 15 C -0.032489 -0.044114 -0.002958 -0.052033 16 C 0.378258 -0.005668 0.002250 0.001294 17 C -0.027293 0.000569 -0.000040 0.000018 18 C 0.002256 -0.000007 -0.000003 0.000015 19 C 0.000049 -0.000035 -0.000001 0.000036 20 C 0.002912 0.002675 -0.000168 -0.000616 21 H -0.000092 0.000026 -0.000007 0.001525 22 H 0.000009 0.000000 0.000000 -0.000002 23 H -0.000098 0.000000 0.000000 0.000000 24 H -0.001214 0.000000 0.000001 0.000001 25 H 0.461926 0.008609 -0.000276 0.000199 26 O 0.008609 8.429566 0.252629 -0.028527 27 H -0.000276 0.252629 0.314972 -0.005985 28 H 0.000199 -0.028527 -0.005985 0.494474 Mulliken charges: 1 1 C 0.086629 2 C 0.541624 3 C -0.103118 4 C -0.168995 5 C -0.216864 6 C -0.178064 7 C -0.224925 8 C -0.160924 9 H 0.244050 10 H 0.204195 11 H 0.208881 12 H 0.206426 13 H 0.247509 14 O -0.582770 15 C -0.056034 16 C -0.233310 17 C -0.196055 18 C -0.201634 19 C -0.196681 20 C -0.207667 21 H 0.244414 22 H 0.208735 23 H 0.205472 24 H 0.204214 25 H 0.212330 26 O -0.753359 27 H 0.450483 28 H 0.215440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302068 2 C 0.541624 3 C -0.103118 4 C 0.078514 5 C -0.010438 6 C 0.030817 7 C -0.020731 8 C 0.083125 14 O -0.582770 15 C -0.056034 16 C -0.020979 17 C 0.008159 18 C 0.003838 19 C 0.012054 20 C 0.036747 26 O -0.302877 APT charges: 1 1 C 0.343142 2 C 0.821569 3 C -0.240019 4 C -0.026447 5 C -0.035373 6 C -0.022791 7 C -0.034130 8 C -0.033400 9 H 0.079928 10 H 0.029494 11 H 0.032269 12 H 0.026663 13 H 0.076845 14 O -0.598732 15 C -0.046534 16 C -0.099025 17 C -0.003032 18 C -0.042592 19 C -0.002108 20 C -0.086100 21 H 0.075058 22 H 0.028997 23 H 0.032058 24 H 0.026692 25 H 0.063304 26 O -0.585096 27 H 0.270852 28 H -0.051490 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291652 2 C 0.821569 3 C -0.240019 4 C 0.050398 5 C -0.008710 6 C 0.009478 7 C -0.004636 8 C 0.046529 14 O -0.598732 15 C -0.046534 16 C -0.035721 17 C 0.023659 18 C -0.010535 19 C 0.026889 20 C -0.011043 26 O -0.314244 Electronic spatial extent (au): = 3709.3644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3842 Y= 2.4283 Z= -1.1273 Tot= 3.0139 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.7075 YY= -92.8978 ZZ= -89.2860 XY= 1.6980 XZ= 3.6451 YZ= 0.7708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2562 YY= -4.9340 ZZ= -1.3222 XY= 1.6980 XZ= 3.6451 YZ= 0.7708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.6887 YYY= 23.5301 ZZZ= -25.5011 XYY= -3.3236 XXY= 14.6247 XXZ= 30.0589 XZZ= -26.6970 YZZ= -10.9794 YYZ= -13.5710 XYZ= -0.1447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3337.3052 YYYY= -962.6052 ZZZZ= -537.3187 XXXY= -32.2307 XXXZ= 11.2542 YYYX= 15.9028 YYYZ= 3.6380 ZZZX= 23.6331 ZZZY= 1.5166 XXYY= -661.3439 XXZZ= -649.2261 YYZZ= -252.6218 XXYZ= 2.6508 YYXZ= 5.5641 ZZXY= 2.8241 N-N= 1.012554901108D+03 E-N=-3.630370390275D+03 KE= 6.852755376043D+02 Exact polarizability: 163.480 -4.002 147.052 -1.443 -16.446 100.384 Approx polarizability: 132.894 -6.265 153.036 -1.254 -21.297 105.954 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 --- -0.9079 0.0002 0.0005 0.0008 0.8248 0.8333 Low frequencies --- 25.2331 39.4346 62.5848 Diagonal vibrational polarizability: 31.3251163 37.9986721 55.6410676 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 -- 25.2331 39.4346 62.5848 Red. masses -- 5.3286 3.9116 4.2450 Frc consts -- 0.0020 0.0036 0.0098 IR Inten -- 0.7752 0.0209 0.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 0.01 -0.02 0.01 0.00 -0.08 0.01 2 6 0.01 -0.06 -0.11 0.00 -0.04 0.00 -0.01 -0.04 0.02 3 6 -0.04 -0.02 -0.03 -0.01 -0.03 0.02 -0.03 -0.01 0.00 4 6 -0.10 0.04 0.12 0.06 -0.05 -0.15 0.02 0.03 -0.07 5 6 -0.15 0.07 0.21 0.04 -0.02 -0.14 -0.01 0.06 -0.08 6 6 -0.15 0.06 0.13 -0.06 0.01 0.04 -0.09 0.07 -0.02 7 6 -0.09 0.00 -0.04 -0.13 0.03 0.20 -0.14 0.04 0.05 8 6 -0.03 -0.04 -0.11 -0.11 0.00 0.18 -0.11 0.00 0.06 9 1 0.02 -0.09 -0.25 -0.18 0.01 0.32 -0.14 -0.02 0.11 10 1 -0.08 -0.02 -0.10 -0.21 0.05 0.34 -0.20 0.04 0.10 11 1 -0.19 0.09 0.19 -0.07 0.03 0.05 -0.12 0.10 -0.03 12 1 -0.20 0.12 0.33 0.10 -0.03 -0.27 0.02 0.09 -0.14 13 1 -0.10 0.05 0.18 0.14 -0.07 -0.28 0.08 0.02 -0.11 14 8 0.05 -0.10 -0.17 0.04 -0.07 -0.04 0.02 -0.03 0.04 15 6 0.03 -0.01 -0.02 0.02 0.01 0.00 0.01 -0.04 -0.02 16 6 0.01 -0.02 -0.03 -0.05 -0.05 -0.10 0.18 0.05 0.08 17 6 0.08 0.02 0.02 -0.05 -0.02 -0.12 0.24 0.12 0.10 18 6 0.17 0.08 0.09 0.02 0.06 -0.04 0.11 0.08 0.02 19 6 0.18 0.09 0.10 0.09 0.12 0.05 -0.08 -0.03 -0.09 20 6 0.12 0.05 0.05 0.08 0.10 0.07 -0.13 -0.08 -0.10 21 1 0.13 0.06 0.06 0.13 0.14 0.15 -0.26 -0.16 -0.18 22 1 0.25 0.13 0.16 0.15 0.19 0.12 -0.19 -0.06 -0.16 23 1 0.22 0.11 0.13 0.02 0.09 -0.06 0.16 0.13 0.03 24 1 0.06 0.01 0.00 -0.10 -0.07 -0.20 0.39 0.19 0.18 25 1 -0.05 -0.06 -0.09 -0.10 -0.11 -0.15 0.27 0.07 0.13 26 8 -0.06 -0.07 -0.09 0.04 -0.03 0.02 0.01 -0.12 -0.01 27 1 -0.08 -0.09 -0.07 0.08 -0.07 -0.02 -0.02 -0.05 0.02 28 1 -0.06 -0.04 -0.03 -0.02 -0.01 0.01 -0.01 -0.09 0.04 4 5 6 A A A Frequencies -- 107.7393 133.8464 177.2947 Red. masses -- 6.8015 5.2577 5.3874 Frc consts -- 0.0465 0.0555 0.0998 IR Inten -- 4.2125 0.9375 1.0400 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.14 0.04 0.05 -0.01 -0.06 -0.08 0.00 2 6 0.10 -0.07 -0.04 -0.04 -0.05 0.07 -0.01 0.09 0.00 3 6 0.07 -0.04 0.00 -0.12 0.01 0.23 -0.08 0.16 0.10 4 6 0.07 0.01 0.02 -0.09 0.04 0.19 -0.09 0.06 0.06 5 6 0.04 0.04 0.03 -0.03 0.03 -0.04 0.03 -0.06 0.00 6 6 0.02 0.03 0.00 0.02 -0.02 -0.26 0.17 -0.06 -0.02 7 6 0.02 -0.01 -0.04 -0.05 -0.04 -0.14 0.16 0.07 0.08 8 6 0.04 -0.05 -0.02 -0.12 -0.02 0.12 0.04 0.18 0.13 9 1 0.04 -0.08 -0.05 -0.16 -0.03 0.20 0.05 0.28 0.16 10 1 -0.01 -0.02 -0.07 -0.03 -0.07 -0.27 0.26 0.08 0.08 11 1 -0.01 0.06 -0.01 0.10 -0.05 -0.50 0.26 -0.15 -0.10 12 1 0.04 0.08 0.05 0.01 0.05 -0.10 0.02 -0.18 -0.06 13 1 0.10 0.01 0.03 -0.10 0.06 0.28 -0.18 0.05 0.04 14 8 0.27 -0.20 -0.26 0.00 -0.15 -0.12 0.16 0.02 -0.12 15 6 0.03 0.08 0.15 0.02 0.02 -0.03 -0.12 -0.12 -0.06 16 6 0.06 0.08 0.11 0.00 0.02 -0.01 -0.08 -0.11 -0.08 17 6 -0.05 0.06 -0.03 0.01 0.01 0.01 0.03 -0.01 -0.03 18 6 -0.21 0.03 -0.12 0.03 -0.01 0.01 0.09 0.08 0.05 19 6 -0.21 0.06 -0.05 0.04 -0.01 -0.01 -0.01 0.03 0.02 20 6 -0.09 0.09 0.10 0.03 0.00 -0.03 -0.13 -0.08 -0.04 21 1 -0.12 0.09 0.14 0.04 0.00 -0.05 -0.18 -0.10 -0.04 22 1 -0.33 0.04 -0.11 0.05 -0.03 -0.01 0.01 0.09 0.06 23 1 -0.32 0.00 -0.25 0.04 -0.02 0.03 0.21 0.17 0.12 24 1 -0.03 0.04 -0.09 0.00 0.01 0.03 0.08 0.00 -0.03 25 1 0.15 0.08 0.15 -0.01 0.03 -0.01 -0.09 -0.16 -0.11 26 8 -0.11 -0.06 0.07 0.18 0.13 0.09 -0.12 -0.11 -0.04 27 1 -0.19 -0.02 0.15 0.31 0.05 -0.05 -0.14 -0.15 -0.01 28 1 -0.11 0.03 0.21 0.04 0.08 -0.13 0.05 -0.14 0.07 7 8 9 A A A Frequencies -- 212.9721 246.5627 261.5733 Red. masses -- 5.2980 4.7657 5.2592 Frc consts -- 0.1416 0.1707 0.2120 IR Inten -- 5.7412 0.0476 7.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.02 -0.04 -0.03 0.02 0.04 -0.05 2 6 -0.03 0.04 -0.01 -0.01 0.00 -0.05 0.05 -0.01 -0.01 3 6 -0.09 0.07 0.08 -0.06 0.04 -0.01 0.14 -0.11 0.13 4 6 -0.10 0.02 0.05 -0.08 0.01 0.00 0.19 0.01 0.17 5 6 -0.03 -0.05 -0.03 -0.05 -0.03 -0.01 0.15 0.11 0.02 6 6 0.04 -0.05 -0.05 0.00 -0.03 -0.03 0.05 0.08 -0.07 7 6 0.01 0.02 0.05 0.00 0.01 0.00 -0.04 -0.03 0.03 8 6 -0.05 0.08 0.10 -0.04 0.05 0.01 0.03 -0.13 0.14 9 1 -0.06 0.12 0.13 -0.03 0.08 0.03 -0.02 -0.24 0.16 10 1 0.06 0.03 0.06 0.03 0.02 0.01 -0.15 -0.05 0.00 11 1 0.10 -0.10 -0.14 0.03 -0.06 -0.06 0.03 0.14 -0.20 12 1 -0.01 -0.11 -0.10 -0.06 -0.06 -0.02 0.20 0.21 -0.01 13 1 -0.15 0.01 0.05 -0.12 0.01 0.00 0.30 0.03 0.23 14 8 -0.04 0.05 0.01 -0.05 0.04 0.01 -0.15 -0.01 -0.01 15 6 0.14 0.14 0.02 0.07 -0.14 0.12 -0.01 0.00 -0.04 16 6 0.12 0.15 0.08 0.20 -0.13 0.05 -0.04 -0.01 -0.05 17 6 -0.01 0.00 0.04 0.16 -0.07 -0.11 -0.01 0.00 -0.02 18 6 -0.09 -0.15 -0.07 0.02 -0.02 -0.16 0.04 0.02 0.01 19 6 0.07 -0.08 -0.03 0.00 0.03 0.00 0.02 0.00 -0.02 20 6 0.21 0.09 0.02 0.06 -0.05 0.16 -0.03 -0.02 -0.06 21 1 0.29 0.11 0.00 0.04 -0.02 0.27 -0.04 -0.03 -0.07 22 1 0.06 -0.16 -0.08 -0.08 0.12 0.01 0.03 0.00 -0.01 23 1 -0.25 -0.29 -0.16 -0.06 0.00 -0.29 0.08 0.04 0.06 24 1 -0.09 -0.02 0.06 0.22 -0.07 -0.19 -0.01 0.00 -0.02 25 1 0.12 0.22 0.11 0.30 -0.20 0.08 -0.05 0.00 -0.05 26 8 -0.07 -0.24 -0.18 -0.17 0.23 0.04 -0.26 0.04 -0.16 27 1 -0.29 0.02 0.04 -0.27 0.34 0.14 -0.47 0.08 0.06 28 1 -0.13 -0.01 0.16 0.07 -0.02 -0.16 0.06 0.00 0.03 10 11 12 A A A Frequencies -- 305.7139 371.0385 394.2828 Red. masses -- 1.1073 7.8503 3.3323 Frc consts -- 0.0610 0.6368 0.3052 IR Inten -- 149.6198 2.7301 0.0999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.06 0.09 0.01 0.00 -0.01 2 6 0.00 0.01 0.00 0.11 0.04 0.08 0.02 0.00 -0.02 3 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 4 6 0.00 0.00 0.00 -0.05 -0.11 0.01 -0.10 0.04 0.22 5 6 0.01 0.00 0.00 -0.08 -0.12 0.05 0.07 -0.05 -0.19 6 6 0.00 0.00 0.00 -0.13 -0.15 -0.05 -0.01 -0.02 -0.02 7 6 0.00 0.00 0.01 -0.11 -0.09 -0.04 -0.10 0.03 0.20 8 6 0.00 0.00 0.00 -0.13 -0.06 0.01 0.07 -0.05 -0.20 9 1 0.00 0.00 0.01 -0.18 -0.12 0.07 0.16 -0.10 -0.42 10 1 0.00 0.00 0.01 -0.06 -0.09 -0.03 -0.17 0.07 0.39 11 1 0.00 0.00 0.00 -0.12 -0.15 -0.09 0.00 -0.02 -0.04 12 1 0.01 0.00 -0.01 -0.08 -0.06 0.08 0.15 -0.09 -0.37 13 1 0.00 0.00 0.00 -0.13 -0.12 -0.01 -0.20 0.08 0.42 14 8 -0.01 0.01 -0.01 0.38 0.10 0.19 0.03 0.01 0.01 15 6 0.00 0.00 0.02 0.05 0.12 -0.05 0.01 0.00 0.01 16 6 0.02 0.00 0.01 -0.04 0.09 -0.11 -0.01 -0.01 0.01 17 6 0.02 0.01 0.01 -0.03 0.03 -0.03 -0.01 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.10 -0.02 0.01 -0.01 0.01 0.01 19 6 -0.02 -0.01 -0.01 0.06 -0.07 -0.09 -0.01 0.01 0.00 20 6 0.02 0.01 0.03 0.04 0.01 -0.15 -0.01 0.00 0.00 21 1 0.02 0.01 0.04 0.08 -0.02 -0.26 -0.02 0.00 0.01 22 1 -0.04 -0.02 -0.02 0.07 -0.13 -0.12 -0.01 0.00 0.00 23 1 -0.03 -0.02 -0.03 0.15 -0.04 0.10 0.00 0.02 0.02 24 1 0.03 0.01 0.02 -0.11 0.02 0.02 -0.01 0.00 0.00 25 1 0.00 -0.06 -0.03 -0.10 0.11 -0.13 -0.02 0.00 0.00 26 8 -0.04 0.04 -0.02 -0.22 0.15 0.03 0.02 0.01 0.00 27 1 0.35 -0.86 -0.35 -0.27 -0.14 0.11 0.01 0.03 0.00 28 1 0.02 0.01 0.00 0.04 0.05 0.13 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 400.3757 405.9033 449.4662 Red. masses -- 3.6249 4.5204 5.4242 Frc consts -- 0.3424 0.4388 0.6456 IR Inten -- 2.0355 1.3719 1.2386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.05 0.01 0.09 0.14 0.04 -0.11 2 6 -0.04 0.00 0.07 -0.08 0.00 0.14 0.06 0.11 0.04 3 6 -0.04 0.02 0.08 -0.10 0.05 0.18 -0.04 0.06 0.26 4 6 0.01 0.01 -0.03 0.02 0.02 -0.06 0.03 -0.08 0.01 5 6 0.02 0.00 -0.06 0.06 0.00 -0.13 0.05 -0.08 -0.12 6 6 -0.02 0.03 0.08 -0.03 0.07 0.17 -0.17 -0.03 0.18 7 6 0.03 0.01 -0.03 0.06 0.01 -0.06 -0.01 -0.07 -0.17 8 6 0.03 0.00 -0.05 0.07 0.01 -0.10 -0.05 -0.04 -0.01 9 1 0.07 0.01 -0.12 0.14 0.00 -0.26 0.00 -0.16 -0.19 10 1 0.04 0.00 -0.06 0.09 -0.01 -0.15 0.08 -0.09 -0.31 11 1 -0.04 0.04 0.15 -0.09 0.09 0.32 -0.21 0.00 0.23 12 1 0.05 -0.02 -0.12 0.10 -0.05 -0.26 0.14 -0.05 -0.27 13 1 0.03 0.00 -0.07 0.08 0.00 -0.16 0.08 -0.13 -0.21 14 8 -0.03 -0.05 -0.02 -0.06 -0.11 -0.04 0.08 0.09 -0.01 15 6 -0.01 0.03 -0.01 0.01 0.06 -0.02 0.00 -0.10 0.00 16 6 0.17 0.12 0.09 -0.08 -0.02 -0.15 -0.01 -0.07 0.09 17 6 -0.12 -0.09 -0.13 0.10 0.05 0.02 -0.01 -0.01 0.05 18 6 0.03 -0.04 -0.03 0.09 -0.05 -0.03 -0.11 0.06 0.03 19 6 0.18 0.06 0.10 -0.03 -0.12 -0.12 -0.05 0.08 0.05 20 6 -0.12 -0.10 -0.14 0.14 0.04 0.01 -0.06 0.01 0.06 21 1 -0.23 -0.19 -0.29 0.25 0.07 0.00 -0.10 0.03 0.17 22 1 0.31 0.14 0.20 -0.11 -0.17 -0.19 -0.02 0.10 0.07 23 1 0.02 -0.06 -0.04 0.11 -0.06 0.01 -0.11 0.08 0.00 24 1 -0.29 -0.18 -0.22 0.13 0.10 0.13 0.07 0.00 -0.01 25 1 0.29 0.17 0.18 -0.15 -0.07 -0.21 0.01 -0.03 0.12 26 8 -0.06 0.02 0.05 -0.10 0.01 0.10 0.08 0.01 -0.21 27 1 0.02 -0.21 -0.01 -0.15 0.05 0.16 -0.07 0.13 -0.07 28 1 -0.03 0.01 0.07 -0.05 0.01 0.11 0.25 -0.01 -0.09 16 17 18 A A A Frequencies -- 452.3085 501.4408 508.3427 Red. masses -- 4.7055 7.6089 10.9453 Frc consts -- 0.5672 1.1272 1.6664 IR Inten -- 0.4610 13.6972 0.4874 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.07 -0.01 0.17 0.19 0.10 -0.02 -0.07 2 6 0.04 0.05 -0.03 -0.01 0.32 0.05 0.01 -0.05 0.11 3 6 0.01 0.03 0.00 0.12 0.03 0.05 -0.17 0.09 0.36 4 6 -0.02 -0.02 -0.02 0.09 -0.13 0.00 0.13 -0.06 -0.34 5 6 -0.03 -0.03 0.01 -0.02 -0.05 0.09 -0.14 0.07 0.32 6 6 -0.03 -0.03 -0.02 -0.10 -0.10 -0.12 0.14 -0.06 -0.30 7 6 -0.02 0.01 -0.01 -0.14 0.01 0.04 -0.13 0.07 0.32 8 6 -0.03 0.03 -0.01 0.00 -0.05 -0.08 0.14 -0.04 -0.36 9 1 -0.04 0.02 0.00 -0.10 -0.19 0.01 0.02 0.04 -0.07 10 1 0.01 0.02 0.00 -0.10 0.01 0.03 0.03 0.00 -0.03 11 1 -0.02 -0.05 -0.01 -0.13 -0.07 -0.07 0.01 0.01 0.02 12 1 -0.03 -0.02 0.01 0.04 0.08 0.07 0.01 -0.02 -0.03 13 1 -0.06 -0.03 -0.04 -0.02 -0.13 0.05 0.06 -0.03 -0.18 14 8 -0.10 0.03 -0.07 -0.08 0.18 -0.24 0.02 -0.10 0.06 15 6 0.20 0.10 0.21 -0.10 0.00 0.04 0.04 -0.04 -0.03 16 6 0.02 -0.05 0.01 -0.03 -0.06 -0.10 -0.01 -0.01 0.04 17 6 -0.12 -0.12 -0.14 0.17 0.06 0.02 -0.04 -0.01 0.03 18 6 0.22 0.12 0.14 -0.02 -0.14 -0.17 -0.05 0.05 0.05 19 6 -0.15 -0.09 -0.09 0.12 0.00 0.10 -0.03 0.04 -0.01 20 6 -0.03 -0.05 0.03 -0.05 -0.11 0.01 -0.01 0.03 -0.01 21 1 -0.24 -0.17 -0.11 0.12 -0.04 0.04 -0.05 0.03 0.04 22 1 -0.30 -0.13 -0.19 0.07 0.08 0.12 0.01 0.01 -0.01 23 1 0.27 0.18 0.16 0.05 -0.08 -0.13 -0.05 0.04 0.04 24 1 -0.23 -0.20 -0.26 0.15 0.07 0.08 0.00 -0.01 -0.01 25 1 -0.12 -0.19 -0.13 0.14 -0.08 -0.02 -0.04 0.03 0.05 26 8 0.04 -0.05 -0.04 0.05 -0.12 0.10 -0.01 0.05 -0.12 27 1 -0.05 -0.04 0.05 -0.01 0.01 0.15 -0.11 0.02 -0.01 28 1 -0.02 0.13 0.17 0.16 0.05 0.38 0.13 -0.02 -0.10 19 20 21 A A A Frequencies -- 540.5156 620.8456 629.8145 Red. masses -- 9.0565 4.8082 6.3871 Frc consts -- 1.5589 1.0919 1.4927 IR Inten -- 0.2305 49.1903 0.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 0.02 0.23 -0.07 0.10 -0.01 0.03 0.01 2 6 0.08 -0.15 -0.02 0.15 0.01 0.09 0.00 0.00 0.01 3 6 -0.05 0.02 -0.04 0.09 0.09 -0.10 -0.06 0.08 -0.05 4 6 -0.07 0.06 -0.03 0.00 0.03 0.00 0.04 0.25 -0.04 5 6 -0.02 0.00 -0.03 0.05 -0.07 0.01 0.26 -0.01 0.11 6 6 0.03 0.01 0.03 -0.06 -0.09 0.00 0.07 -0.08 0.05 7 6 0.05 0.02 -0.01 -0.02 0.04 -0.04 -0.04 -0.28 0.04 8 6 -0.03 0.07 0.01 -0.10 0.13 -0.05 -0.23 0.00 -0.10 9 1 0.01 0.14 -0.02 -0.14 0.12 0.03 -0.19 0.14 -0.08 10 1 0.07 0.03 0.01 0.08 0.10 0.16 0.08 -0.25 0.10 11 1 0.06 -0.02 0.02 -0.08 -0.08 0.02 -0.13 0.17 -0.07 12 1 -0.06 -0.07 -0.01 0.00 -0.01 0.16 0.19 -0.14 0.14 13 1 -0.09 0.06 -0.05 -0.20 0.03 0.05 -0.08 0.23 -0.07 14 8 -0.05 -0.11 0.08 -0.15 -0.10 -0.06 -0.01 0.00 -0.01 15 6 0.32 0.17 0.24 0.04 -0.09 -0.16 -0.04 -0.05 0.06 16 6 -0.22 -0.16 -0.16 0.03 -0.02 0.01 -0.10 -0.01 0.15 17 6 0.19 0.11 0.17 -0.02 -0.09 0.07 -0.09 0.19 -0.03 18 6 -0.20 -0.09 -0.13 -0.11 0.05 0.09 0.03 0.05 -0.07 19 6 0.18 0.14 0.16 -0.02 0.05 -0.05 0.11 0.02 -0.15 20 6 -0.23 -0.13 -0.18 0.02 0.14 -0.10 0.09 -0.18 0.03 21 1 -0.19 -0.10 -0.12 0.03 0.18 0.01 0.05 -0.17 0.09 22 1 -0.10 -0.06 -0.08 0.20 -0.03 0.02 0.04 0.13 -0.12 23 1 0.04 0.06 0.06 -0.09 0.07 0.09 0.01 -0.14 0.08 24 1 -0.09 -0.08 -0.09 0.14 -0.02 0.09 -0.04 0.19 -0.08 25 1 -0.18 -0.10 -0.11 -0.03 0.16 0.08 -0.03 -0.13 0.12 26 8 -0.01 0.03 -0.08 -0.07 0.00 0.07 0.01 -0.01 -0.01 27 1 -0.10 -0.11 0.03 -0.20 -0.19 0.23 0.01 0.01 -0.01 28 1 -0.11 0.15 0.04 0.41 -0.16 0.17 0.00 0.03 0.01 22 23 24 A A A Frequencies -- 632.0485 667.8728 710.0937 Red. masses -- 6.3188 4.2361 1.6572 Frc consts -- 1.4873 1.1133 0.4923 IR Inten -- 2.1198 69.4498 47.8819 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.07 0.20 0.05 -0.02 -0.02 -0.02 2 6 0.03 -0.01 0.03 -0.02 -0.02 0.22 -0.09 0.08 0.08 3 6 0.07 -0.04 0.00 0.03 -0.02 -0.11 -0.02 -0.03 -0.01 4 6 -0.04 -0.17 0.03 -0.04 0.02 -0.02 0.00 0.00 -0.02 5 6 -0.18 -0.01 -0.08 -0.03 -0.01 -0.04 0.01 0.01 -0.05 6 6 -0.06 0.04 -0.03 0.02 0.00 -0.01 0.04 0.02 -0.02 7 6 0.03 0.21 -0.04 0.03 0.03 -0.02 0.02 -0.05 -0.03 8 6 0.15 0.03 0.06 0.01 0.03 -0.01 0.03 -0.06 -0.02 9 1 0.10 -0.06 0.09 -0.09 0.12 0.23 -0.14 0.05 0.40 10 1 -0.04 0.21 -0.01 -0.08 0.10 0.29 -0.20 0.01 0.33 11 1 0.08 -0.14 0.07 -0.04 0.00 0.21 -0.15 0.13 0.39 12 1 -0.16 0.10 -0.05 -0.17 0.02 0.26 -0.15 0.06 0.30 13 1 0.00 -0.16 0.08 -0.16 0.07 0.21 -0.09 0.08 0.28 14 8 -0.02 -0.04 0.00 0.02 -0.16 0.05 0.03 0.02 -0.03 15 6 0.01 -0.10 0.04 -0.15 0.00 0.00 0.06 -0.01 -0.01 16 6 -0.15 -0.04 0.21 0.01 0.04 -0.03 0.01 -0.04 0.02 17 6 -0.14 0.23 -0.01 0.00 0.02 -0.07 0.03 -0.03 0.04 18 6 -0.02 0.10 -0.06 0.07 -0.05 -0.06 -0.03 0.03 0.04 19 6 0.16 0.06 -0.25 -0.06 -0.07 0.07 0.03 0.04 -0.02 20 6 0.13 -0.20 -0.01 -0.03 -0.06 0.10 0.02 0.03 -0.03 21 1 0.05 -0.18 0.12 0.14 0.01 0.14 -0.15 -0.05 -0.10 22 1 0.12 0.15 -0.22 0.04 0.15 0.23 -0.10 -0.12 -0.17 23 1 -0.03 -0.16 0.18 0.16 0.04 -0.03 -0.18 -0.06 -0.09 24 1 -0.02 0.24 -0.11 0.13 0.14 0.15 -0.10 -0.15 -0.16 25 1 -0.07 -0.12 0.21 0.21 0.02 0.06 -0.13 -0.08 -0.06 26 8 -0.02 -0.01 0.02 0.04 0.02 -0.22 -0.01 0.00 0.00 27 1 -0.04 -0.10 0.05 -0.20 0.01 0.03 0.00 0.03 -0.01 28 1 0.10 -0.04 0.04 0.11 0.19 0.04 0.03 -0.04 -0.01 25 26 27 A A A Frequencies -- 731.0065 744.2078 783.9762 Red. masses -- 2.2401 1.5637 3.6311 Frc consts -- 0.7053 0.5103 1.3149 IR Inten -- 31.3146 28.7576 1.4411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.05 0.03 0.05 0.03 0.17 -0.01 0.07 2 6 0.03 -0.05 -0.01 -0.04 0.04 0.10 0.20 -0.05 -0.17 3 6 0.07 0.07 0.03 0.01 -0.03 -0.08 -0.07 -0.01 0.08 4 6 0.08 -0.05 0.04 -0.03 0.02 -0.01 -0.09 0.04 -0.04 5 6 0.09 -0.06 0.03 -0.05 0.02 0.02 -0.11 0.04 -0.07 6 6 -0.08 -0.08 -0.03 0.02 0.03 0.03 0.08 0.05 0.00 7 6 -0.02 0.11 -0.05 -0.01 -0.02 0.05 0.04 -0.10 0.00 8 6 -0.02 0.10 -0.04 -0.01 -0.02 0.04 0.02 -0.07 0.00 9 1 -0.10 0.03 0.04 0.16 -0.07 -0.31 -0.06 0.04 0.25 10 1 0.09 0.16 0.09 0.07 -0.09 -0.24 -0.14 -0.10 0.09 11 1 -0.12 -0.06 0.08 0.19 -0.06 -0.38 -0.02 0.09 0.28 12 1 0.11 0.10 0.11 0.03 -0.08 -0.22 -0.19 -0.10 -0.01 13 1 -0.05 -0.05 0.08 0.08 -0.02 -0.19 -0.04 0.06 -0.01 14 8 -0.02 -0.05 0.03 0.01 -0.02 -0.01 -0.05 0.05 0.00 15 6 -0.05 0.01 0.00 -0.03 -0.03 -0.04 -0.11 -0.03 -0.05 16 6 0.00 0.05 -0.01 0.01 -0.02 0.02 -0.02 0.09 -0.04 17 6 0.03 0.07 0.01 0.04 0.00 0.03 -0.01 0.11 -0.01 18 6 0.06 -0.01 0.00 0.01 0.03 0.03 0.08 -0.02 -0.01 19 6 0.02 -0.01 0.07 0.03 0.03 0.01 -0.01 -0.03 0.09 20 6 0.00 -0.01 0.05 0.02 0.02 0.00 -0.01 -0.02 0.06 21 1 -0.20 -0.16 -0.17 -0.18 -0.10 -0.13 -0.06 -0.08 -0.07 22 1 -0.32 -0.14 -0.16 -0.19 -0.13 -0.18 -0.22 -0.05 -0.02 23 1 -0.30 -0.24 -0.30 -0.30 -0.17 -0.23 -0.28 -0.26 -0.29 24 1 -0.33 -0.13 -0.19 -0.17 -0.15 -0.18 -0.26 0.02 -0.04 25 1 -0.20 -0.12 -0.20 -0.15 -0.10 -0.11 -0.07 0.01 -0.11 26 8 0.01 0.01 -0.01 0.00 0.01 -0.03 -0.01 -0.01 0.04 27 1 0.06 0.09 -0.08 -0.07 0.00 0.05 -0.10 -0.10 0.16 28 1 -0.07 -0.03 -0.11 0.12 0.01 0.04 0.27 -0.07 0.13 28 29 30 A A A Frequencies -- 826.6093 846.6716 864.8321 Red. masses -- 1.2635 1.2400 2.3418 Frc consts -- 0.5087 0.5237 1.0320 IR Inten -- 0.8594 0.2925 0.4543 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 -0.08 0.18 0.08 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.08 -0.10 3 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.04 4 6 -0.03 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 0.03 5 6 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.02 6 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 -0.05 7 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.01 0.02 -0.04 8 6 0.04 -0.01 -0.09 0.00 0.00 0.00 -0.01 0.02 0.02 9 1 -0.26 0.14 0.61 0.00 0.00 0.01 0.06 -0.01 -0.15 10 1 -0.07 0.04 0.18 0.00 0.00 0.00 -0.07 0.08 0.25 11 1 0.07 -0.04 -0.19 0.00 0.00 0.00 -0.13 0.05 0.31 12 1 0.19 -0.09 -0.43 0.00 0.00 0.00 0.05 -0.01 -0.07 13 1 0.19 -0.09 -0.40 0.00 0.00 0.00 0.11 -0.05 -0.23 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 16 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 -0.01 -0.09 0.02 17 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 0.04 -0.11 0.03 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 0.06 19 6 0.00 0.00 0.00 0.05 0.03 0.04 0.04 0.04 -0.08 20 6 0.00 0.00 0.00 0.05 0.03 0.04 0.00 0.00 -0.05 21 1 0.00 0.00 0.00 -0.37 -0.23 -0.29 0.09 0.07 0.04 22 1 0.00 0.00 0.00 -0.33 -0.21 -0.27 0.17 0.01 -0.03 23 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.44 -0.21 -0.32 24 1 -0.01 0.00 0.00 0.39 0.25 0.32 0.22 -0.06 0.00 25 1 0.01 0.00 0.00 0.28 0.17 0.23 0.13 -0.01 0.13 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 27 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.23 0.10 31 32 33 A A A Frequencies -- 873.4038 892.2805 896.8983 Red. masses -- 1.2714 1.3997 1.2183 Frc consts -- 0.5714 0.6566 0.5774 IR Inten -- 0.8100 1.5871 1.4987 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.02 -0.07 -0.03 0.01 -0.03 -0.01 2 6 -0.01 0.02 0.03 -0.04 0.03 0.03 -0.02 0.02 0.03 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.05 4 6 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.04 5 6 -0.02 0.01 0.05 0.01 0.00 0.01 0.00 0.00 0.02 6 6 0.03 -0.01 -0.06 -0.02 0.01 0.03 0.02 -0.02 -0.06 7 6 0.03 -0.02 -0.06 0.01 -0.01 -0.02 -0.02 0.01 0.03 8 6 -0.02 0.01 0.05 0.01 0.00 0.00 -0.01 0.01 0.02 9 1 0.19 -0.10 -0.44 0.05 -0.03 -0.10 -0.02 0.01 0.05 10 1 -0.24 0.11 0.57 -0.12 0.05 0.27 0.18 -0.08 -0.42 11 1 -0.09 0.05 0.22 0.12 -0.06 -0.31 -0.24 0.12 0.57 12 1 0.04 -0.03 -0.11 -0.03 0.03 0.11 0.13 -0.06 -0.29 13 1 0.18 -0.08 -0.38 -0.01 0.00 0.03 0.04 -0.02 -0.07 14 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 15 6 0.01 0.00 0.00 0.05 0.01 0.02 0.01 0.00 0.00 16 6 0.01 0.03 0.00 -0.04 0.00 -0.04 -0.01 0.00 -0.01 17 6 -0.01 0.03 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.01 18 6 -0.01 -0.02 -0.02 0.07 0.03 0.05 0.02 0.01 0.01 19 6 -0.01 -0.01 0.02 0.00 0.00 0.03 0.01 0.01 0.02 20 6 0.00 0.00 0.02 -0.06 -0.04 -0.04 -0.03 -0.02 -0.01 21 1 -0.05 -0.04 -0.03 0.38 0.24 0.31 0.24 0.15 0.20 22 1 -0.06 -0.01 -0.01 -0.13 -0.06 -0.06 -0.21 -0.12 -0.15 23 1 0.16 0.09 0.12 -0.32 -0.23 -0.26 0.00 -0.01 0.00 24 1 -0.06 0.01 0.00 0.04 0.09 0.09 -0.07 -0.02 -0.03 25 1 -0.08 -0.02 -0.06 0.28 0.20 0.22 0.15 0.10 0.11 26 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 28 1 0.07 -0.06 -0.03 0.03 -0.06 -0.04 0.03 -0.03 -0.02 34 35 36 A A A Frequencies -- 900.2175 901.0179 906.9846 Red. masses -- 1.1827 1.2581 1.2535 Frc consts -- 0.5647 0.6018 0.6076 IR Inten -- 0.2873 0.5583 0.5836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 0.02 0.00 0.01 0.01 2 6 0.01 -0.02 -0.02 0.02 -0.02 -0.03 0.01 0.00 0.00 3 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 0.01 0.03 0.03 -0.01 -0.07 0.00 0.00 0.00 5 6 0.02 -0.01 -0.05 -0.02 0.01 0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.01 7 6 -0.01 0.01 0.02 0.02 -0.01 -0.05 0.00 0.00 0.00 8 6 0.01 0.00 -0.03 -0.01 0.00 0.02 0.00 0.00 0.00 9 1 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.02 10 1 0.01 0.00 -0.01 -0.10 0.04 0.22 0.00 0.00 0.00 11 1 0.06 -0.04 -0.15 0.04 -0.02 -0.10 0.02 0.00 -0.02 12 1 -0.19 0.09 0.46 0.18 -0.09 -0.44 -0.01 0.00 0.01 13 1 0.16 -0.07 -0.34 -0.24 0.11 0.50 0.00 0.00 0.02 14 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.05 -0.02 -0.03 -0.04 -0.02 -0.02 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.01 0.00 0.01 0.06 0.04 0.05 17 6 0.01 -0.01 0.01 0.02 -0.02 0.01 -0.05 -0.04 -0.04 18 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 19 6 0.03 0.02 0.01 0.03 0.02 0.00 0.05 0.03 0.03 20 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.04 21 1 0.19 0.12 0.14 0.13 0.09 0.10 0.22 0.14 0.17 22 1 -0.31 -0.22 -0.28 -0.24 -0.17 -0.22 -0.21 -0.13 -0.18 23 1 0.25 0.17 0.21 0.21 0.14 0.17 -0.01 0.00 -0.01 24 1 -0.19 -0.16 -0.18 -0.15 -0.13 -0.15 0.38 0.22 0.29 25 1 0.12 0.06 0.10 0.09 0.04 0.07 -0.50 -0.30 -0.40 26 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 28 1 -0.02 0.04 0.02 -0.03 0.04 0.02 -0.01 0.01 0.01 37 38 39 A A A Frequencies -- 1021.7834 1023.3183 1051.8868 Red. masses -- 6.1087 6.2093 4.5160 Frc consts -- 3.7577 3.8310 2.9441 IR Inten -- 3.0966 0.6563 25.3085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.02 0.02 -0.01 0.18 0.08 0.03 2 6 0.03 0.01 0.02 -0.01 -0.01 -0.01 -0.20 -0.04 -0.11 3 6 0.03 0.02 0.00 -0.02 -0.02 0.00 -0.19 -0.13 -0.04 4 6 0.03 -0.19 0.06 -0.05 0.33 -0.10 -0.03 -0.07 0.00 5 6 -0.04 0.02 -0.03 0.04 -0.02 0.03 0.23 -0.11 0.12 6 6 0.14 0.12 0.03 -0.24 -0.21 -0.06 0.07 0.09 0.01 7 6 0.01 -0.05 0.01 -0.01 0.06 -0.01 -0.06 0.22 -0.07 8 6 -0.17 0.07 -0.09 0.29 -0.12 0.14 -0.02 -0.04 0.00 9 1 -0.17 0.11 -0.09 0.27 -0.18 0.17 -0.03 -0.07 -0.02 10 1 0.03 -0.04 0.02 -0.04 0.04 -0.03 -0.27 0.19 -0.15 11 1 0.15 0.12 0.04 -0.24 -0.22 -0.06 0.03 0.17 -0.02 12 1 -0.04 0.03 -0.01 0.03 -0.06 0.01 0.21 -0.21 0.13 13 1 0.05 -0.19 0.06 -0.09 0.34 -0.10 -0.16 -0.10 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 0.00 15 6 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.04 -0.04 16 6 -0.13 -0.16 0.28 -0.07 -0.09 0.17 0.01 -0.01 0.02 17 6 -0.01 0.05 -0.03 -0.01 0.04 -0.02 -0.01 0.06 -0.02 18 6 0.22 -0.15 -0.15 0.13 -0.09 -0.09 -0.01 0.00 0.00 19 6 -0.02 -0.03 0.05 -0.01 -0.02 0.04 -0.02 -0.03 0.06 20 6 -0.09 0.30 -0.12 -0.06 0.18 -0.07 0.01 0.01 -0.01 21 1 -0.06 0.32 -0.15 -0.05 0.19 -0.08 -0.01 -0.01 -0.07 22 1 0.01 -0.07 0.03 0.01 -0.04 0.02 -0.01 -0.07 0.05 23 1 0.23 -0.16 -0.16 0.14 -0.10 -0.09 0.00 0.02 0.00 24 1 0.01 0.03 -0.06 0.01 0.03 -0.03 0.01 0.05 -0.07 25 1 -0.04 -0.20 0.32 -0.08 -0.17 0.14 -0.04 -0.06 -0.03 26 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.02 0.03 27 1 0.06 0.04 -0.07 0.00 -0.02 0.01 -0.30 -0.29 0.38 28 1 -0.06 0.01 0.02 0.01 0.01 0.01 0.14 0.10 -0.03 40 41 42 A A A Frequencies -- 1067.6708 1078.3416 1110.1858 Red. masses -- 2.3155 1.9521 2.5218 Frc consts -- 1.5551 1.3374 1.8313 IR Inten -- 8.0463 5.4624 43.0109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.09 0.03 0.00 -0.04 -0.12 0.17 2 6 0.00 0.00 0.00 -0.11 -0.02 -0.05 -0.01 0.00 -0.03 3 6 0.00 0.00 0.00 -0.07 -0.04 -0.02 -0.04 -0.01 -0.01 4 6 0.02 -0.01 0.01 0.07 -0.05 0.03 0.00 -0.02 0.00 5 6 -0.03 0.03 -0.02 -0.03 0.09 -0.03 0.02 0.00 0.01 6 6 -0.03 -0.03 -0.01 -0.09 -0.07 -0.02 -0.02 0.00 -0.01 7 6 0.02 -0.04 0.02 0.07 -0.08 0.04 0.01 -0.01 0.00 8 6 0.00 0.02 0.00 0.01 0.07 -0.01 0.02 0.01 0.01 9 1 0.04 0.12 -0.02 0.14 0.41 -0.03 0.05 0.09 0.01 10 1 0.12 -0.03 0.06 0.36 -0.02 0.16 0.00 -0.01 0.01 11 1 -0.03 -0.03 -0.01 -0.14 -0.03 -0.06 -0.06 0.06 -0.04 12 1 0.00 0.14 -0.03 0.12 0.45 -0.05 0.06 0.09 0.01 13 1 0.11 0.01 0.05 0.35 0.02 0.19 0.00 -0.02 0.02 14 8 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.02 -0.01 15 6 0.02 -0.01 -0.03 0.00 -0.01 -0.02 -0.05 -0.01 0.08 16 6 0.04 -0.07 0.01 -0.01 0.02 0.00 0.07 -0.02 -0.07 17 6 -0.01 0.15 -0.10 0.00 -0.02 0.02 -0.03 0.06 -0.01 18 6 -0.11 0.08 0.07 0.03 -0.02 -0.02 -0.02 -0.05 0.06 19 6 -0.03 -0.13 0.14 0.00 0.03 -0.01 0.06 0.01 -0.08 20 6 0.05 0.01 -0.06 -0.01 0.00 0.02 -0.06 0.10 -0.01 21 1 0.25 -0.01 -0.31 -0.08 -0.01 0.07 -0.19 0.12 0.15 22 1 0.17 -0.42 0.11 -0.07 0.11 -0.01 0.26 -0.24 -0.12 23 1 -0.12 0.12 0.06 0.03 -0.01 -0.03 -0.04 -0.38 0.35 24 1 0.23 0.14 -0.40 -0.07 -0.02 0.10 -0.12 0.08 0.09 25 1 0.22 -0.34 -0.03 -0.09 0.10 0.00 0.33 -0.40 -0.13 26 8 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.07 0.08 -0.11 27 1 0.01 0.02 0.00 -0.16 -0.16 0.20 -0.12 -0.03 0.07 28 1 -0.06 0.06 -0.01 0.05 0.06 -0.05 0.02 -0.13 0.14 43 44 45 A A A Frequencies -- 1131.9704 1146.2249 1215.9420 Red. masses -- 1.5819 2.3455 1.0688 Frc consts -- 1.1943 1.8156 0.9310 IR Inten -- 2.8410 21.5675 0.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.16 0.16 0.01 0.00 -0.01 2 6 -0.02 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 -0.01 -0.07 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 4 6 0.06 0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.07 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.09 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 8 6 -0.10 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 -0.31 -0.03 -0.01 0.00 0.02 0.01 0.02 0.00 10 1 0.26 0.16 0.08 0.05 0.02 0.02 -0.05 -0.01 -0.02 11 1 0.30 -0.41 0.21 0.00 -0.02 0.00 0.04 -0.05 0.03 12 1 -0.15 -0.20 -0.02 0.02 0.03 0.00 0.02 0.04 0.00 13 1 0.50 0.19 0.20 0.09 0.02 0.05 -0.01 0.00 0.00 14 8 0.01 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.01 -0.04 0.05 0.01 -0.01 0.00 0.02 16 6 0.01 0.00 -0.01 -0.07 0.02 0.07 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.04 -0.06 0.00 -0.02 0.00 0.03 18 6 0.00 -0.01 0.01 0.00 0.06 -0.04 0.00 0.04 -0.03 19 6 0.00 0.00 -0.01 -0.02 -0.02 0.04 0.02 -0.02 -0.01 20 6 -0.01 0.01 0.00 0.06 -0.05 -0.04 0.01 0.00 -0.01 21 1 -0.04 0.01 0.04 0.35 -0.07 -0.38 -0.06 0.00 0.08 22 1 0.03 -0.02 -0.01 -0.09 0.08 0.06 0.26 -0.34 -0.05 23 1 0.00 -0.05 0.05 0.02 0.36 -0.30 0.03 0.50 -0.44 24 1 -0.02 0.01 0.02 0.22 -0.09 -0.21 -0.34 0.02 0.41 25 1 0.04 -0.03 -0.01 -0.25 0.27 0.12 0.14 -0.20 -0.02 26 8 0.00 0.00 0.00 0.06 0.09 -0.10 0.00 0.00 0.00 27 1 -0.01 0.00 0.01 -0.11 -0.08 0.08 -0.01 0.00 0.01 28 1 0.04 -0.01 0.01 0.01 -0.19 0.21 0.01 0.00 -0.02 46 47 48 A A A Frequencies -- 1216.5707 1227.1117 1230.4226 Red. masses -- 1.0716 1.3779 1.2071 Frc consts -- 0.9345 1.2225 1.0767 IR Inten -- 1.6804 1.4077 90.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.03 -0.05 -0.01 0.02 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.01 3 6 0.00 -0.01 0.00 0.02 0.02 0.00 -0.07 -0.06 -0.02 4 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 5 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 0.01 6 6 -0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.02 0.01 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 8 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 9 1 -0.02 -0.07 0.01 -0.01 -0.03 -0.01 0.17 0.44 -0.03 10 1 0.37 0.08 0.14 -0.03 -0.01 -0.01 -0.30 -0.04 -0.12 11 1 -0.37 0.49 -0.26 0.00 0.01 0.00 0.03 -0.06 0.02 12 1 -0.20 -0.51 0.02 -0.04 -0.07 0.00 -0.01 -0.11 0.02 13 1 0.23 0.04 0.10 0.01 0.01 0.00 0.31 0.05 0.14 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.09 0.07 0.07 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.04 -0.03 -0.01 0.01 0.00 20 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 -0.01 21 1 -0.01 0.00 0.02 0.37 -0.02 -0.46 0.10 -0.01 -0.10 22 1 0.03 -0.04 0.00 -0.21 0.32 0.01 -0.10 0.14 0.02 23 1 0.00 0.05 -0.05 -0.01 -0.05 0.06 0.00 -0.02 0.02 24 1 -0.04 0.00 0.04 -0.11 -0.03 0.17 -0.07 0.01 0.09 25 1 0.01 -0.02 0.00 0.30 -0.43 -0.05 0.08 -0.10 -0.01 26 8 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.00 27 1 0.03 0.03 -0.04 -0.13 -0.11 0.17 0.27 0.27 -0.33 28 1 0.02 -0.02 0.03 0.01 0.05 -0.27 0.26 -0.17 0.30 49 50 51 A A A Frequencies -- 1237.5522 1242.0916 1330.5954 Red. masses -- 1.2072 2.0610 1.4998 Frc consts -- 1.0893 1.8735 1.5645 IR Inten -- 21.2468 14.9093 49.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 0.01 0.10 -0.11 0.07 0.02 2 6 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 -0.06 3 6 -0.05 -0.05 -0.01 0.02 0.03 0.01 0.05 0.04 0.02 4 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 5 6 0.03 0.03 0.01 -0.01 0.00 0.00 -0.02 0.00 -0.01 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 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 8 6 -0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.02 0.00 9 1 -0.12 -0.28 0.01 -0.03 -0.09 0.01 -0.03 -0.06 0.01 10 1 0.48 0.13 0.18 0.01 -0.01 0.01 -0.06 -0.03 -0.02 11 1 -0.03 0.05 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 0.17 0.37 -0.01 -0.02 -0.02 0.00 -0.06 -0.08 -0.01 13 1 -0.32 -0.07 -0.13 -0.04 0.00 -0.02 -0.08 -0.01 -0.04 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 15 6 0.00 0.01 0.01 0.15 -0.10 -0.14 0.05 -0.05 0.04 16 6 0.01 -0.01 0.00 0.05 -0.05 -0.02 0.02 -0.01 -0.01 17 6 0.00 0.00 0.01 -0.06 0.06 0.03 0.00 0.02 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 19 6 -0.01 0.01 0.00 -0.06 0.02 0.06 -0.01 0.01 0.01 20 6 0.01 0.00 -0.01 0.05 -0.03 -0.04 0.00 0.01 -0.01 21 1 0.09 0.00 -0.10 0.05 -0.04 -0.03 0.13 0.01 -0.16 22 1 -0.06 0.09 0.01 -0.39 0.44 0.12 0.03 -0.04 0.00 23 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.04 0.03 24 1 -0.06 0.00 0.08 -0.37 0.09 0.38 -0.12 0.03 0.13 25 1 0.07 -0.09 -0.01 0.10 -0.13 -0.04 -0.11 0.19 0.02 26 8 -0.02 -0.01 0.00 0.02 0.03 -0.03 0.02 -0.01 0.00 27 1 0.20 0.20 -0.24 -0.07 -0.05 0.06 -0.11 -0.11 0.13 28 1 0.24 -0.14 0.22 -0.41 0.14 0.14 0.82 -0.24 -0.17 52 53 54 A A A Frequencies -- 1353.1453 1360.9854 1369.4932 Red. masses -- 1.9762 1.3212 1.4008 Frc consts -- 2.1319 1.4419 1.5480 IR Inten -- 89.2905 7.7554 21.3653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.01 -0.05 0.00 -0.02 -0.06 0.01 0.00 2 6 0.17 0.05 0.09 0.01 0.00 -0.01 0.07 0.01 0.02 3 6 -0.07 -0.13 0.00 0.03 -0.05 0.03 -0.08 0.05 -0.05 4 6 -0.02 0.00 -0.01 0.02 0.02 0.01 -0.06 -0.03 -0.02 5 6 0.03 0.00 0.01 0.00 0.02 -0.01 0.01 -0.04 0.01 6 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.02 0.02 7 6 0.00 0.05 -0.01 -0.02 0.01 -0.01 0.03 0.01 0.01 8 6 -0.03 -0.04 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 9 1 0.14 0.41 -0.02 0.11 0.31 -0.02 -0.14 -0.40 0.03 10 1 0.21 0.10 0.07 0.16 0.05 0.06 -0.21 -0.05 -0.08 11 1 0.02 -0.03 0.02 0.07 -0.09 0.05 -0.12 0.17 -0.09 12 1 0.05 0.03 0.01 -0.08 -0.18 0.00 0.16 0.34 0.00 13 1 -0.07 -0.01 -0.03 -0.26 -0.04 -0.11 0.43 0.07 0.18 14 8 -0.02 0.03 -0.03 0.00 0.01 0.00 -0.01 0.00 0.00 15 6 0.02 -0.05 0.03 0.02 0.08 -0.06 0.02 0.04 -0.03 16 6 0.02 -0.01 -0.01 -0.03 0.03 0.02 -0.02 0.02 0.01 17 6 0.00 0.01 -0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.01 18 6 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.01 19 6 -0.01 0.01 0.00 0.01 -0.03 0.01 0.01 -0.02 0.00 20 6 -0.01 0.01 0.00 0.02 -0.02 -0.02 0.02 -0.01 -0.02 21 1 0.11 0.00 -0.14 -0.27 0.01 0.35 -0.15 0.01 0.20 22 1 0.06 -0.08 -0.01 -0.16 0.20 0.04 -0.10 0.12 0.03 23 1 0.00 -0.05 0.05 0.01 0.14 -0.12 0.01 0.09 -0.08 24 1 -0.10 0.02 0.11 0.20 -0.03 -0.22 0.11 -0.01 -0.12 25 1 -0.13 0.20 0.02 0.25 -0.35 -0.03 0.14 -0.18 -0.02 26 8 0.02 -0.02 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 27 1 -0.13 -0.15 0.17 -0.13 -0.10 0.16 -0.08 -0.07 0.10 28 1 -0.05 0.16 -0.66 0.23 -0.13 0.02 0.21 -0.02 -0.26 55 56 57 A A A Frequencies -- 1433.5915 1474.2056 1479.6442 Red. masses -- 1.6324 8.1960 5.5509 Frc consts -- 1.9767 10.4947 7.1603 IR Inten -- 9.8278 3.1751 0.1802 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.15 0.00 0.01 0.00 0.04 -0.03 0.11 2 6 -0.06 -0.02 -0.02 0.04 0.02 -0.01 -0.03 -0.01 -0.02 3 6 0.01 0.02 0.00 -0.22 0.30 -0.16 0.01 -0.01 0.01 4 6 0.02 0.00 0.01 0.30 0.03 0.12 -0.01 -0.01 0.00 5 6 0.00 0.01 0.00 -0.07 -0.24 0.02 0.02 0.04 0.00 6 6 -0.01 0.01 -0.01 -0.21 0.27 -0.15 0.00 -0.01 0.00 7 6 -0.01 -0.01 0.00 0.24 0.01 0.10 -0.03 -0.02 -0.01 8 6 0.01 0.00 0.00 -0.08 -0.30 0.03 0.02 0.03 0.00 9 1 0.00 -0.01 0.01 0.07 0.06 0.02 -0.01 -0.05 0.02 10 1 0.02 -0.01 0.01 0.04 -0.04 0.03 0.03 -0.01 0.01 11 1 0.04 -0.06 0.03 0.30 -0.41 0.21 0.03 -0.05 0.02 12 1 -0.04 -0.09 0.00 0.00 -0.08 0.01 -0.03 -0.09 0.01 13 1 -0.06 -0.02 -0.02 -0.11 -0.05 -0.03 -0.03 -0.02 -0.01 14 8 0.00 0.01 -0.01 -0.02 -0.04 0.02 0.00 0.01 0.00 15 6 0.00 -0.06 0.04 0.00 0.03 -0.02 0.01 0.21 -0.17 16 6 -0.03 0.06 -0.01 0.01 -0.02 0.00 0.14 -0.19 -0.02 17 6 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.16 0.00 0.20 18 6 0.00 -0.06 0.05 0.00 0.02 -0.02 0.02 0.20 -0.18 19 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.14 -0.19 -0.03 20 6 0.04 0.01 -0.06 -0.02 0.00 0.02 -0.17 0.01 0.20 21 1 -0.08 0.02 0.07 0.01 -0.01 -0.01 0.10 0.00 -0.13 22 1 -0.09 0.13 0.01 0.01 -0.02 0.00 -0.05 0.07 0.01 23 1 0.01 0.18 -0.16 0.00 -0.04 0.04 0.00 -0.16 0.12 24 1 0.09 0.01 -0.12 0.00 0.00 0.01 0.11 -0.02 -0.12 25 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.06 0.08 0.01 26 8 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.01 27 1 0.29 0.30 -0.39 0.00 0.00 0.00 0.18 0.17 -0.24 28 1 0.07 0.22 -0.66 0.05 -0.01 0.00 0.21 0.08 -0.54 58 59 60 A A A Frequencies -- 1505.8527 1508.0470 1550.1077 Red. masses -- 2.2903 2.2482 2.1939 Frc consts -- 3.0599 3.0124 3.1060 IR Inten -- 21.2661 7.7695 14.4968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.02 -0.02 0.06 0.02 -0.02 -0.01 2 6 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 -0.07 0.04 0.04 -0.05 0.03 0.01 0.01 0.00 4 6 0.06 0.08 0.01 0.05 0.06 0.01 -0.01 0.00 -0.01 5 6 -0.10 -0.09 -0.02 -0.07 -0.06 -0.02 0.00 -0.02 0.00 6 6 0.04 -0.06 0.03 0.03 -0.05 0.02 0.01 0.01 0.00 7 6 0.11 0.08 0.03 0.09 0.06 0.02 -0.01 0.00 -0.01 8 6 -0.09 -0.03 -0.03 -0.06 -0.01 -0.02 0.00 -0.01 0.00 9 1 -0.02 0.18 -0.05 -0.03 0.11 -0.03 0.02 0.05 0.01 10 1 -0.34 0.00 -0.14 -0.27 -0.01 -0.11 0.04 0.01 0.02 11 1 -0.27 0.36 -0.19 -0.21 0.27 -0.14 0.01 0.01 0.00 12 1 0.05 0.31 -0.04 0.02 0.20 -0.03 0.02 0.04 0.00 13 1 -0.17 0.05 -0.09 -0.15 0.03 -0.08 0.04 0.02 0.02 14 8 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.06 0.06 0.02 0.08 -0.08 -0.10 0.08 0.06 16 6 0.06 -0.02 -0.05 -0.06 0.02 0.06 0.04 -0.11 0.04 17 6 -0.07 0.05 0.05 0.08 -0.06 -0.04 0.09 0.02 -0.12 18 6 -0.01 -0.05 0.05 0.01 0.07 -0.07 -0.07 0.07 0.04 19 6 0.07 -0.05 -0.05 -0.08 0.06 0.06 0.07 -0.13 0.02 20 6 -0.04 0.05 0.01 0.04 -0.07 0.00 0.06 0.03 -0.10 21 1 0.05 0.06 -0.11 -0.06 -0.07 0.13 -0.34 0.07 0.37 22 1 -0.14 0.24 -0.02 0.17 -0.29 0.02 -0.29 0.33 0.10 23 1 0.02 0.29 -0.25 -0.02 -0.38 0.32 -0.09 0.01 0.11 24 1 0.12 0.05 -0.19 -0.14 -0.06 0.22 -0.32 0.05 0.36 25 1 -0.07 0.16 -0.03 0.08 -0.19 0.05 -0.26 0.29 0.10 26 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 -0.01 -0.02 0.02 0.07 0.08 -0.09 0.01 0.00 -0.01 28 1 -0.07 0.00 0.10 0.08 0.02 -0.21 0.05 -0.02 -0.04 61 62 63 A A A Frequencies -- 1551.8673 1653.1873 1658.4960 Red. masses -- 2.2641 5.8129 5.8156 Frc consts -- 3.2126 9.3602 9.4248 IR Inten -- 0.3046 10.1218 0.9931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.03 2 6 0.05 0.02 0.02 0.03 0.08 -0.04 0.00 0.00 0.01 3 6 -0.12 -0.09 -0.03 -0.16 0.22 -0.12 0.00 0.00 0.00 4 6 0.10 -0.03 0.05 0.18 -0.07 0.09 0.00 0.00 0.00 5 6 0.03 0.16 -0.02 -0.07 0.19 -0.07 0.00 0.01 0.00 6 6 -0.07 -0.07 -0.02 0.21 -0.28 0.15 0.00 -0.01 0.00 7 6 0.13 -0.01 0.06 -0.17 0.11 -0.10 0.00 0.00 0.00 8 6 0.01 0.12 -0.02 0.03 -0.21 0.06 0.00 -0.01 0.00 9 1 -0.22 -0.43 -0.01 0.22 0.23 0.04 0.01 0.00 -0.01 10 1 -0.40 -0.13 -0.14 0.16 0.21 0.02 -0.01 0.00 0.00 11 1 -0.09 -0.09 -0.02 -0.28 0.38 -0.20 -0.01 0.00 0.00 12 1 -0.21 -0.43 0.00 -0.20 -0.09 -0.07 0.00 -0.01 0.00 13 1 -0.38 -0.14 -0.13 -0.21 -0.15 -0.06 0.00 0.00 0.00 14 8 0.00 0.01 -0.01 -0.01 -0.07 0.03 0.00 0.00 0.00 15 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.24 0.21 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.19 -0.08 17 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.08 -0.12 0.19 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.27 -0.25 19 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.18 0.10 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.09 0.09 -0.18 21 1 -0.04 0.01 0.04 0.00 0.00 0.00 -0.21 0.12 0.16 22 1 -0.04 0.04 0.01 0.00 0.00 0.00 -0.16 0.05 0.16 23 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.37 0.31 24 1 -0.04 0.01 0.04 0.00 0.00 0.00 0.19 -0.16 -0.11 25 1 -0.03 0.04 0.01 -0.01 0.00 0.00 0.20 -0.15 -0.14 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.02 0.03 28 1 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.09 0.02 0.13 64 65 66 A A A Frequencies -- 1674.4844 1674.7881 1736.2903 Red. masses -- 5.6813 5.6592 11.5649 Frc consts -- 9.3856 9.3524 20.5417 IR Inten -- 12.0180 3.1489 81.1204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.02 0.01 0.00 -0.04 0.04 2 6 0.03 0.03 0.01 -0.01 -0.03 0.01 0.00 0.67 -0.37 3 6 -0.15 -0.14 -0.03 0.01 0.01 0.00 0.04 -0.13 0.06 4 6 0.26 0.14 0.08 -0.01 0.00 0.00 -0.06 0.03 -0.04 5 6 -0.17 -0.25 -0.02 0.00 0.01 0.00 0.03 -0.03 0.02 6 6 0.11 0.09 0.03 0.00 -0.01 0.00 -0.04 0.03 -0.02 7 6 -0.25 -0.12 -0.08 0.00 0.00 0.00 0.05 0.00 0.02 8 6 0.17 0.25 0.02 0.00 -0.01 0.00 -0.04 0.03 -0.02 9 1 -0.07 -0.38 0.05 0.01 0.01 0.00 -0.05 0.03 -0.02 10 1 0.32 -0.02 0.14 0.00 0.00 0.00 -0.06 -0.03 -0.02 11 1 0.12 0.11 0.03 -0.01 0.00 0.00 0.02 -0.05 0.02 12 1 0.05 0.35 -0.05 0.00 -0.01 0.00 0.06 0.05 0.01 13 1 -0.34 0.03 -0.15 0.01 0.00 0.00 0.06 0.08 0.03 14 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.42 0.25 15 6 0.00 -0.01 0.00 0.15 -0.13 -0.09 0.03 -0.02 -0.02 16 6 -0.01 0.01 0.00 -0.20 0.21 0.08 -0.02 0.02 0.01 17 6 0.01 0.00 0.00 0.20 -0.08 -0.18 0.02 -0.01 -0.01 18 6 0.00 0.01 0.00 -0.10 0.08 0.06 -0.01 0.01 0.00 19 6 0.01 -0.01 0.00 0.20 -0.20 -0.09 0.01 -0.02 0.00 20 6 0.00 0.00 0.00 -0.21 0.09 0.20 -0.01 0.01 0.01 21 1 0.00 0.00 -0.01 0.23 0.07 -0.34 -0.04 0.00 0.00 22 1 -0.01 0.01 0.00 -0.17 0.31 -0.03 -0.01 0.02 0.00 23 1 0.00 0.00 0.01 -0.12 0.08 0.09 -0.01 0.00 0.01 24 1 0.00 0.00 0.01 -0.18 -0.06 0.27 -0.01 -0.01 0.02 25 1 0.01 -0.01 0.00 0.19 -0.32 0.02 0.03 -0.04 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 27 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 28 1 -0.03 0.01 -0.02 -0.04 0.02 0.03 -0.19 0.12 -0.21 67 68 69 A A A Frequencies -- 3079.6905 3219.1609 3221.3494 Red. masses -- 1.0856 1.0860 1.0865 Frc consts -- 6.0663 6.6308 6.6429 IR Inten -- 15.4253 0.9279 0.1554 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.02 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 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.02 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.47 0.12 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.52 0.45 0.12 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.16 -0.21 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.14 0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 -0.14 0.41 -0.15 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.20 -0.21 0.41 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.34 -0.23 -0.24 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.16 0.45 -0.16 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.09 -0.09 0.17 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.35 -0.90 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3225.2292 3232.8041 3234.1922 Red. masses -- 1.0889 1.0909 1.0928 Frc consts -- 6.6738 6.7173 6.7348 IR Inten -- 3.0259 11.5893 7.1239 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 0.02 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.05 -0.02 0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.06 -0.02 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.07 0.65 -0.16 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.57 0.22 -0.29 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.03 -0.26 0.07 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.03 17 6 -0.02 0.05 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 18 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 0.02 19 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.01 -0.03 20 6 0.02 -0.05 0.02 0.00 0.00 0.00 -0.02 0.04 -0.01 21 1 -0.20 0.56 -0.20 0.00 0.00 0.00 0.17 -0.49 0.17 22 1 -0.13 -0.14 0.28 0.00 0.00 0.00 -0.19 -0.19 0.38 23 1 -0.14 0.09 0.09 0.00 0.00 0.00 0.37 -0.25 -0.26 24 1 0.19 -0.54 0.19 0.00 0.00 0.00 0.09 -0.26 0.10 25 1 0.12 0.12 -0.24 0.00 0.00 0.00 0.15 0.15 -0.29 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3242.0287 3242.5870 3247.9195 Red. masses -- 1.0943 1.0958 1.0992 Frc consts -- 6.7767 6.7884 6.8316 IR Inten -- 15.3827 14.6987 12.2693 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 -0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.05 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.06 -0.03 0.03 0.00 0.00 0.00 10 1 0.00 -0.03 0.01 -0.06 0.51 -0.13 0.00 0.00 0.00 11 1 -0.02 -0.02 -0.01 0.50 0.44 0.12 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.27 -0.11 0.14 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 -0.03 0.36 -0.10 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.03 -0.05 0.00 0.00 0.00 0.02 0.02 -0.03 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 18 6 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.03 0.03 19 6 0.02 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.02 0.03 20 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 21 1 0.08 -0.23 0.08 0.00 -0.01 0.00 -0.05 0.14 -0.05 22 1 -0.19 -0.20 0.39 -0.01 -0.01 0.02 0.17 0.18 -0.34 23 1 -0.24 0.17 0.17 -0.01 0.01 0.01 0.43 -0.29 -0.30 24 1 0.08 -0.21 0.07 0.00 -0.01 0.00 0.15 -0.42 0.15 25 1 -0.30 -0.30 0.59 -0.02 -0.02 0.03 -0.19 -0.19 0.37 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3252.5098 3292.0696 3745.5029 Red. masses -- 1.0959 1.0922 1.0663 Frc consts -- 6.8309 6.9742 8.8132 IR Inten -- 7.8137 1.2888 38.5167 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 0.01 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 0.03 -0.04 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.84 -0.31 0.43 0.00 0.00 0.00 10 1 0.01 -0.10 0.02 0.01 -0.11 0.03 0.00 0.00 0.00 11 1 -0.14 -0.13 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 -0.37 0.14 -0.18 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 0.84 -0.22 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 -0.05 -0.69 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1894.583561 5229.868160 5673.979322 X 0.999999 0.001330 0.000984 Y -0.001307 0.999739 -0.022829 Z -0.001014 0.022827 0.999739 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04572 0.01656 0.01527 Rotational constants (GHZ): 0.95258 0.34508 0.31807 Zero-point vibrational energy 589617.3 (Joules/Mol) 140.92191 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.30 56.74 90.05 155.01 192.57 (Kelvin) 255.09 306.42 354.75 376.35 439.85 533.84 567.28 576.05 584.00 646.68 650.77 721.46 731.39 777.68 893.26 906.16 909.38 960.92 1021.67 1051.75 1070.75 1127.97 1189.30 1218.17 1244.30 1256.63 1283.79 1290.43 1295.21 1296.36 1304.95 1470.12 1472.33 1513.43 1536.14 1551.49 1597.31 1628.65 1649.16 1749.47 1750.37 1765.54 1770.30 1780.56 1787.09 1914.43 1946.87 1958.15 1970.39 2062.62 2121.05 2128.88 2166.58 2169.74 2230.26 2232.79 2378.56 2386.20 2409.21 2409.64 2498.13 4430.98 4631.65 4634.80 4640.38 4651.28 4653.28 4664.55 4665.35 4673.03 4679.63 4736.55 5388.94 Zero-point correction= 0.224573 (Hartree/Particle) Thermal correction to Energy= 0.238166 Thermal correction to Enthalpy= 0.239110 Thermal correction to Gibbs Free Energy= 0.183086 Sum of electronic and zero-point Energies= -688.763071 Sum of electronic and thermal Energies= -688.749479 Sum of electronic and thermal Enthalpies= -688.748534 Sum of electronic and thermal Free Energies= -688.804558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.451 53.273 117.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.397 Vibrational 147.674 47.312 43.555 Vibration 1 0.593 1.985 6.173 Vibration 2 0.594 1.981 5.287 Vibration 3 0.597 1.972 4.374 Vibration 4 0.606 1.943 3.309 Vibration 5 0.613 1.920 2.890 Vibration 6 0.628 1.870 2.357 Vibration 7 0.644 1.821 2.018 Vibration 8 0.661 1.768 1.755 Vibration 9 0.669 1.743 1.651 Vibration 10 0.696 1.663 1.385 Vibration 11 0.743 1.532 1.075 Vibration 12 0.761 1.482 0.984 Vibration 13 0.766 1.469 0.961 Vibration 14 0.771 1.457 0.941 Vibration 15 0.808 1.362 0.797 Vibration 16 0.811 1.356 0.789 Vibration 17 0.857 1.247 0.655 Vibration 18 0.864 1.232 0.638 Vibration 19 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.611324D-84 -84.213729 -193.909276 Total V=0 0.120955D+20 19.082623 43.939363 Vib (Bot) 0.187613D-98 -98.726737 -227.326714 Vib (Bot) 1 0.820735D+01 0.914203 2.105030 Vib (Bot) 2 0.524699D+01 0.719910 1.657654 Vib (Bot) 3 0.329855D+01 0.518324 1.193484 Vib (Bot) 4 0.190190D+01 0.279187 0.642852 Vib (Bot) 5 0.152164D+01 0.182312 0.419789 Vib (Bot) 6 0.113391D+01 0.054580 0.125675 Vib (Bot) 7 0.931475D+00 -0.030829 -0.070985 Vib (Bot) 8 0.792852D+00 -0.100808 -0.232119 Vib (Bot) 9 0.741976D+00 -0.129610 -0.298439 Vib (Bot) 10 0.620059D+00 -0.207567 -0.477940 Vib (Bot) 11 0.490326D+00 -0.309515 -0.712684 Vib (Bot) 12 0.453936D+00 -0.343006 -0.789799 Vib (Bot) 13 0.445050D+00 -0.351591 -0.809568 Vib (Bot) 14 0.437205D+00 -0.359315 -0.827353 Vib (Bot) 15 0.381701D+00 -0.418277 -0.963118 Vib (Bot) 16 0.378427D+00 -0.422018 -0.971733 Vib (Bot) 17 0.327342D+00 -0.484998 -1.116748 Vib (Bot) 18 0.320910D+00 -0.493617 -1.136595 Vib (Bot) 19 0.292975D+00 -0.533169 -1.227667 Vib (V=0) 0.371205D+05 4.569614 10.521925 Vib (V=0) 1 0.872257D+01 0.940644 2.165914 Vib (V=0) 2 0.577076D+01 0.761233 1.752803 Vib (V=0) 3 0.383623D+01 0.583905 1.344491 Vib (V=0) 4 0.246652D+01 0.392085 0.902810 Vib (V=0) 5 0.210168D+01 0.322567 0.742738 Vib (V=0) 6 0.173926D+01 0.240364 0.553459 Vib (V=0) 7 0.155719D+01 0.192341 0.442882 Vib (V=0) 8 0.143734D+01 0.157561 0.362797 Vib (V=0) 9 0.139472D+01 0.144488 0.332695 Vib (V=0) 10 0.129654D+01 0.112785 0.259698 Vib (V=0) 11 0.120030D+01 0.079290 0.182571 Vib (V=0) 12 0.117532D+01 0.070156 0.161541 Vib (V=0) 13 0.116938D+01 0.067956 0.156474 Vib (V=0) 14 0.116419D+01 0.066024 0.152025 Vib (V=0) 15 0.112904D+01 0.052711 0.121371 Vib (V=0) 16 0.112706D+01 0.051948 0.119614 Vib (V=0) 17 0.109762D+01 0.040453 0.093147 Vib (V=0) 18 0.109412D+01 0.039067 0.089954 Vib (V=0) 19 0.107951D+01 0.033228 0.076509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.268406D+07 6.428793 14.802842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019347 -0.000041484 0.000027638 2 6 -0.000041142 0.000003868 -0.000011536 3 6 0.000001733 0.000020791 0.000001057 4 6 0.000008537 -0.000020701 -0.000021907 5 6 -0.000012431 0.000027158 0.000013322 6 6 0.000013768 -0.000028488 -0.000006882 7 6 -0.000019522 0.000020083 0.000006042 8 6 0.000008696 -0.000020188 -0.000001277 9 1 -0.000002403 0.000004292 -0.000012692 10 1 0.000004483 -0.000005192 -0.000002559 11 1 -0.000006431 0.000008816 0.000002467 12 1 0.000007029 -0.000008878 -0.000004098 13 1 -0.000006770 0.000003931 0.000003587 14 8 0.000014311 0.000005161 0.000014142 15 6 -0.000007332 0.000004087 -0.000017344 16 6 0.000011267 -0.000001349 0.000004312 17 6 -0.000011461 0.000000370 -0.000010630 18 6 0.000005296 0.000014550 0.000018247 19 6 0.000004870 -0.000031114 -0.000014055 20 6 -0.000008255 0.000024393 0.000024049 21 1 -0.000000527 -0.000000685 -0.000005183 22 1 0.000001687 0.000005552 0.000002511 23 1 -0.000000210 -0.000002179 -0.000005752 24 1 0.000003081 -0.000001139 0.000001425 25 1 -0.000003075 0.000005527 0.000007894 26 8 0.000008521 0.000008055 -0.000009204 27 1 0.000000593 -0.000000009 -0.000000287 28 1 0.000006338 0.000004771 -0.000003287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041484 RMS 0.000013291 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051281 RMS 0.000008405 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 --- 0.00175 0.00257 0.00527 0.00858 0.00980 Eigenvalues --- 0.01225 0.01401 0.01536 0.01591 0.01638 Eigenvalues --- 0.02000 0.02058 0.02123 0.02230 0.02232 Eigenvalues --- 0.02311 0.02313 0.02318 0.02351 0.02398 Eigenvalues --- 0.02566 0.02608 0.03596 0.06691 0.06926 Eigenvalues --- 0.07255 0.11444 0.11455 0.11733 0.11799 Eigenvalues --- 0.12117 0.12172 0.12680 0.12723 0.13127 Eigenvalues --- 0.13169 0.15509 0.17167 0.17514 0.18687 Eigenvalues --- 0.19061 0.19422 0.19637 0.19640 0.19929 Eigenvalues --- 0.21140 0.22520 0.23673 0.27437 0.31513 Eigenvalues --- 0.33107 0.33517 0.34276 0.35382 0.36351 Eigenvalues --- 0.36694 0.36820 0.36839 0.36860 0.36892 Eigenvalues --- 0.37008 0.37030 0.37494 0.37691 0.39077 Eigenvalues --- 0.41528 0.42697 0.43052 0.43162 0.45864 Eigenvalues --- 0.48333 0.48612 0.48664 0.48796 0.50588 Eigenvalues --- 0.52008 0.52116 0.79741 Angle between quadratic step and forces= 68.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037492 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88973 -0.00002 0.00000 -0.00008 -0.00008 2.88965 R2 2.87444 0.00002 0.00000 0.00010 0.00010 2.87455 R3 2.69511 0.00001 0.00000 0.00000 0.00000 2.69511 R4 2.07725 -0.00001 0.00000 -0.00002 -0.00002 2.07723 R5 2.81096 -0.00002 0.00000 0.00000 0.00000 2.81096 R6 2.33167 -0.00001 0.00000 -0.00002 -0.00002 2.33165 R7 2.65225 -0.00001 0.00000 -0.00002 -0.00002 2.65223 R8 2.65079 -0.00001 0.00000 -0.00001 -0.00001 2.65077 R9 2.63045 0.00000 0.00000 0.00002 0.00002 2.63047 R10 2.05331 0.00000 0.00000 0.00001 0.00001 2.05332 R11 2.64222 0.00000 0.00000 -0.00002 -0.00002 2.64221 R12 2.05487 0.00000 0.00000 0.00000 0.00000 2.05487 R13 2.63925 0.00000 0.00000 0.00001 0.00001 2.63926 R14 2.05525 0.00000 0.00000 0.00000 0.00000 2.05525 R15 2.63585 0.00000 0.00000 -0.00001 -0.00001 2.63584 R16 2.05491 0.00000 0.00000 0.00000 0.00000 2.05491 R17 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R18 2.64221 0.00000 0.00000 0.00001 0.00001 2.64222 R19 2.64887 0.00001 0.00000 0.00002 0.00002 2.64889 R20 2.64026 0.00000 0.00000 0.00001 0.00001 2.64027 R21 2.05366 -0.00001 0.00000 -0.00002 -0.00002 2.05364 R22 2.63704 0.00000 0.00000 -0.00001 -0.00001 2.63703 R23 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R24 2.64158 0.00000 0.00000 0.00001 0.00001 2.64160 R25 2.05458 0.00000 0.00000 0.00000 0.00000 2.05458 R26 2.63495 -0.00001 0.00000 -0.00004 -0.00004 2.63491 R27 2.05505 0.00000 0.00000 0.00000 0.00000 2.05505 R28 2.05662 0.00000 0.00000 -0.00001 -0.00001 2.05661 R29 1.84082 0.00000 0.00000 0.00000 0.00000 1.84082 A1 1.90903 -0.00003 0.00000 -0.00021 -0.00021 1.90882 A2 1.90600 0.00002 0.00000 0.00013 0.00013 1.90613 A3 1.82430 0.00001 0.00000 0.00014 0.00014 1.82444 A4 1.98551 0.00000 0.00000 -0.00006 -0.00006 1.98545 A5 1.90413 0.00001 0.00000 0.00001 0.00001 1.90415 A6 1.92789 0.00000 0.00000 0.00000 0.00000 1.92789 A7 2.11316 -0.00005 0.00000 -0.00013 -0.00013 2.11303 A8 2.05265 0.00005 0.00000 0.00014 0.00014 2.05279 A9 2.11700 0.00000 0.00000 -0.00002 -0.00002 2.11698 A10 2.04473 0.00000 0.00000 -0.00007 -0.00007 2.04466 A11 2.14526 -0.00001 0.00000 0.00006 0.00006 2.14532 A12 2.09202 0.00001 0.00000 0.00004 0.00004 2.09206 A13 2.09631 0.00000 0.00000 -0.00001 -0.00001 2.09630 A14 2.07102 0.00000 0.00000 0.00001 0.00001 2.07103 A15 2.11585 0.00000 0.00000 0.00000 0.00000 2.11585 A16 2.09536 0.00000 0.00000 -0.00001 -0.00001 2.09535 A17 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A18 2.09523 0.00000 0.00000 0.00001 0.00001 2.09524 A19 2.09209 0.00000 0.00000 0.00001 0.00001 2.09210 A20 2.09577 0.00000 0.00000 0.00001 0.00001 2.09579 A21 2.09532 0.00000 0.00000 -0.00002 -0.00002 2.09530 A22 2.10273 0.00000 0.00000 0.00001 0.00001 2.10274 A23 2.09293 0.00000 0.00000 -0.00001 -0.00001 2.09292 A24 2.08752 0.00000 0.00000 0.00000 0.00000 2.08752 A25 2.08767 -0.00001 0.00000 -0.00003 -0.00003 2.08764 A26 2.09870 0.00000 0.00000 0.00001 0.00001 2.09870 A27 2.09682 0.00001 0.00000 0.00002 0.00002 2.09684 A28 2.11725 0.00000 0.00000 -0.00002 -0.00002 2.11723 A29 2.07936 0.00001 0.00000 0.00004 0.00004 2.07940 A30 2.08653 0.00000 0.00000 -0.00001 -0.00001 2.08652 A31 2.09682 0.00000 0.00000 0.00001 0.00001 2.09683 A32 2.08920 0.00000 0.00000 0.00001 0.00001 2.08921 A33 2.09716 0.00000 0.00000 -0.00002 -0.00002 2.09714 A34 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A35 2.08891 0.00000 0.00000 -0.00003 -0.00003 2.08888 A36 2.09539 0.00000 0.00000 0.00003 0.00003 2.09542 A37 2.08857 0.00000 0.00000 -0.00002 -0.00002 2.08854 A38 2.09746 0.00000 0.00000 0.00000 0.00000 2.09746 A39 2.09716 0.00000 0.00000 0.00002 0.00002 2.09718 A40 2.09879 0.00001 0.00000 0.00004 0.00004 2.09883 A41 2.09546 -0.00001 0.00000 -0.00006 -0.00006 2.09540 A42 2.08894 0.00000 0.00000 0.00002 0.00002 2.08896 A43 2.09677 0.00000 0.00000 -0.00001 -0.00001 2.09676 A44 2.08572 0.00000 0.00000 0.00000 0.00000 2.08573 A45 2.10068 0.00000 0.00000 0.00001 0.00001 2.10069 A46 1.86320 0.00000 0.00000 -0.00002 -0.00002 1.86318 D1 -1.49238 0.00000 0.00000 -0.00032 -0.00032 -1.49270 D2 1.61985 0.00000 0.00000 -0.00029 -0.00029 1.61955 D3 0.69082 -0.00001 0.00000 -0.00045 -0.00045 0.69037 D4 -2.48014 -0.00001 0.00000 -0.00043 -0.00043 -2.48056 D5 2.75388 0.00000 0.00000 -0.00031 -0.00031 2.75357 D6 -0.41708 0.00000 0.00000 -0.00028 -0.00028 -0.41736 D7 2.11976 -0.00001 0.00000 -0.00052 -0.00052 2.11923 D8 -1.03214 0.00000 0.00000 -0.00006 -0.00006 -1.03220 D9 -0.01659 -0.00001 0.00000 -0.00049 -0.00049 -0.01708 D10 3.11470 0.00000 0.00000 -0.00003 -0.00003 3.11467 D11 -2.17768 0.00000 0.00000 -0.00046 -0.00046 -2.17815 D12 0.95360 0.00000 0.00000 0.00001 0.00001 0.95361 D13 2.88262 0.00002 0.00000 0.00026 0.00026 2.88288 D14 -1.26256 -0.00001 0.00000 0.00005 0.00005 -1.26251 D15 0.88561 -0.00001 0.00000 0.00002 0.00002 0.88563 D16 -2.88307 0.00000 0.00000 0.00064 0.00064 -2.88243 D17 0.31068 0.00000 0.00000 0.00022 0.00022 0.31089 D18 0.28898 0.00000 0.00000 0.00061 0.00061 0.28958 D19 -2.80046 0.00000 0.00000 0.00018 0.00018 -2.80027 D20 -3.11204 0.00000 0.00000 0.00012 0.00012 -3.11192 D21 0.03296 0.00000 0.00000 -0.00047 -0.00047 0.03249 D22 -0.02094 0.00001 0.00000 0.00053 0.00053 -0.02041 D23 3.12407 0.00000 0.00000 -0.00006 -0.00006 3.12401 D24 3.09731 0.00000 0.00000 -0.00015 -0.00015 3.09716 D25 -0.04794 0.00000 0.00000 0.00039 0.00039 -0.04755 D26 0.00923 -0.00001 0.00000 -0.00058 -0.00058 0.00865 D27 -3.13602 0.00000 0.00000 -0.00004 -0.00004 -3.13606 D28 0.01997 0.00000 0.00000 -0.00052 -0.00052 0.01946 D29 -3.13004 0.00000 0.00000 0.00020 0.00020 -3.12984 D30 -3.12512 0.00000 0.00000 0.00009 0.00009 -3.12503 D31 0.00805 0.00001 0.00000 0.00080 0.00080 0.00885 D32 -0.00734 0.00000 0.00000 0.00055 0.00055 -0.00679 D33 3.13750 0.00000 0.00000 -0.00017 -0.00017 3.13733 D34 -3.14049 0.00000 0.00000 -0.00016 -0.00016 -3.14065 D35 0.00434 -0.00001 0.00000 -0.00089 -0.00089 0.00346 D36 -0.00438 -0.00001 0.00000 -0.00061 -0.00061 -0.00499 D37 3.13349 0.00000 0.00000 0.00006 0.00006 3.13355 D38 3.13397 0.00000 0.00000 0.00012 0.00012 3.13408 D39 -0.01135 0.00001 0.00000 0.00078 0.00078 -0.01057 D40 0.00337 0.00001 0.00000 0.00062 0.00062 0.00400 D41 -3.13456 0.00000 0.00000 0.00008 0.00008 -3.13449 D42 -3.13451 0.00000 0.00000 -0.00004 -0.00004 -3.13455 D43 0.01074 0.00000 0.00000 -0.00059 -0.00059 0.01015 D44 3.12976 0.00000 0.00000 0.00011 0.00011 3.12987 D45 -0.01572 0.00000 0.00000 0.00024 0.00024 -0.01547 D46 -0.00148 0.00000 0.00000 -0.00036 -0.00036 -0.00184 D47 3.13623 -0.00001 0.00000 -0.00023 -0.00023 3.13600 D48 -3.13205 0.00000 0.00000 -0.00005 -0.00005 -3.13209 D49 0.01356 -0.00001 0.00000 -0.00044 -0.00044 0.01312 D50 -0.00058 0.00001 0.00000 0.00041 0.00041 -0.00016 D51 -3.13815 0.00000 0.00000 0.00002 0.00002 -3.13814 D52 0.00245 0.00000 0.00000 0.00032 0.00032 0.00277 D53 -3.14098 0.00000 0.00000 -0.00001 -0.00001 -3.14099 D54 -3.13524 0.00001 0.00000 0.00019 0.00019 -3.13505 D55 0.00452 0.00000 0.00000 -0.00015 -0.00015 0.00437 D56 -0.00135 0.00000 0.00000 -0.00033 -0.00033 -0.00168 D57 3.13994 0.00000 0.00000 0.00011 0.00011 3.14004 D58 -3.14110 0.00000 0.00000 0.00000 0.00000 -3.14109 D59 0.00019 0.00000 0.00000 0.00044 0.00044 0.00063 D60 -0.00072 0.00000 0.00000 0.00039 0.00039 -0.00033 D61 3.14094 0.00000 0.00000 -0.00005 -0.00005 3.14088 D62 3.14118 0.00000 0.00000 -0.00005 -0.00005 3.14113 D63 -0.00035 0.00000 0.00000 -0.00049 -0.00049 -0.00084 D64 0.00168 -0.00001 0.00000 -0.00043 -0.00043 0.00125 D65 3.13922 0.00000 0.00000 -0.00003 -0.00003 3.13919 D66 -3.13997 0.00000 0.00000 0.00001 0.00001 -3.13996 D67 -0.00243 0.00000 0.00000 0.00041 0.00041 -0.00202 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-5.627615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5292 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5211 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4262 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0992 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2339 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4027 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3982 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0874 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3966 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0876 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3948 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0874 -DE/DX = 0.0 ! ! R17 R(8,9) 1.083 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3982 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3972 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0867 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3955 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0877 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3979 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0872 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3944 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0883 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9741 -DE/DX = 0.0 ! ! A1 A(2,1,15) 109.3794 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.2058 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.5246 -DE/DX = 0.0 ! ! A4 A(15,1,26) 113.7614 -DE/DX = 0.0 ! ! A5 A(15,1,28) 109.0988 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.4597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.0749 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 117.608 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2952 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.1543 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.9145 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.864 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1097 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6605 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2295 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0554 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8949 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0479 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.868 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.079 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0528 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4778 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.916 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6059 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.6145 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.2465 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.1387 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.3092 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.1388 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.5494 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.1392 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.7022 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.1583 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.257 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6858 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0571 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.6661 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1755 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1585 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.2518 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0609 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.6873 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.1363 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.5032 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.36 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7536 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -85.507 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 92.8103 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 39.5811 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -142.1015 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 157.7857 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -23.897 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 121.4532 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -59.1374 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -0.9503 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 178.4591 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) -124.7721 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) 54.6373 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 165.1619 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -72.3391 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 50.7418 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -165.1876 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 17.8006 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 16.5573 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -160.4545 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.307 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 1.8885 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -1.1996 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 178.9959 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 177.4629 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -2.7467 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) 0.529 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -179.6807 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 1.1445 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3381 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.0561 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.4613 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4203 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7656 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.937 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) 0.2489 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.251 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.5355 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.5631 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.6503 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.1932 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5973 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.594 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.6154 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 179.3222 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -0.9005 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.0848 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.6925 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -179.453 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 0.7771 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0331 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.803 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.1405 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.9648 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.6359 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.2589 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0772 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9052 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.9716 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0108 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.041 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.9624 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9766 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.02 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.0962 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.8641 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9072 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 32285 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 19:10:19 2018.