Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200538/Gau-25410.inp" -scrdir="/scratch/webmo-13362/200538/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25411. 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; --------- S-Benzoin --------- 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 H 1 B25 2 A24 3 D23 0 O 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 Variables: B1 1.53607 B2 1.36343 B3 1.34875 B4 1.3437 B5 1.34158 B6 1.34166 B7 1.34701 B8 1.09974 B9 1.10484 B10 1.10354 B11 1.10489 B12 1.10443 B13 1.21406 B14 1.51322 B15 1.34617 B16 1.34202 B17 1.34231 B18 1.34237 B19 1.34327 B20 1.1045 B21 1.10498 B22 1.10481 B23 1.10454 B24 1.10511 B25 1.11473 B26 1.41178 B27 0.94282 A1 124.3536 A2 119.70846 A3 120.4978 A4 120.25676 A5 119.54023 A6 118.73943 A7 123.18154 A8 119.6634 A9 120.30416 A10 119.49331 A11 117.22126 A12 122.36173 A13 110.21372 A14 120.51263 A15 120.81207 A16 120.03477 A17 119.79757 A18 119.8681 A19 118.12789 A20 120.22032 A21 119.79243 A22 119.87337 A23 120.29176 A24 113.33206 A25 108.14522 A26 104.55612 D1 -175.15965 D2 176.56769 D3 1.21871 D4 1.04391 D5 -2.77109 D6 -178.51677 D7 178.84502 D8 -178.6161 D9 179.7972 D10 179.2985 D11 1.93819 D12 -102.45875 D13 106.86367 D14 -179.54831 D15 -0.05378 D16 0.36372 D17 -0.67977 D18 179.89245 D19 179.16276 D20 179.53711 D21 179.39689 D22 0.04896 D23 23.73195 D24 138.1045 D25 20. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,15) 1.5132 estimate D2E/DX2 ! ! R3 R(1,26) 1.1147 estimate D2E/DX2 ! ! R4 R(1,27) 1.4118 estimate D2E/DX2 ! ! R5 R(2,3) 1.3634 estimate D2E/DX2 ! ! R6 R(2,14) 1.2141 estimate D2E/DX2 ! ! R7 R(3,4) 1.3488 estimate D2E/DX2 ! ! R8 R(3,8) 1.347 estimate D2E/DX2 ! ! R9 R(4,5) 1.3437 estimate D2E/DX2 ! ! R10 R(4,13) 1.1044 estimate D2E/DX2 ! ! R11 R(5,6) 1.3416 estimate D2E/DX2 ! ! R12 R(5,12) 1.1049 estimate D2E/DX2 ! ! R13 R(6,7) 1.3417 estimate D2E/DX2 ! ! R14 R(6,11) 1.1035 estimate D2E/DX2 ! ! R15 R(7,8) 1.3417 estimate D2E/DX2 ! ! R16 R(7,10) 1.1048 estimate D2E/DX2 ! ! R17 R(8,9) 1.0997 estimate D2E/DX2 ! ! R18 R(15,16) 1.3462 estimate D2E/DX2 ! ! R19 R(15,20) 1.347 estimate D2E/DX2 ! ! R20 R(16,17) 1.342 estimate D2E/DX2 ! ! R21 R(16,25) 1.1051 estimate D2E/DX2 ! ! R22 R(17,18) 1.3423 estimate D2E/DX2 ! ! R23 R(17,24) 1.1045 estimate D2E/DX2 ! ! R24 R(18,19) 1.3424 estimate D2E/DX2 ! ! R25 R(18,23) 1.1048 estimate D2E/DX2 ! ! R26 R(19,20) 1.3433 estimate D2E/DX2 ! ! R27 R(19,22) 1.105 estimate D2E/DX2 ! ! R28 R(20,21) 1.1045 estimate D2E/DX2 ! ! R29 R(27,28) 0.9428 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.2137 estimate D2E/DX2 ! ! A2 A(2,1,26) 113.3321 estimate D2E/DX2 ! ! A3 A(2,1,27) 108.1452 estimate D2E/DX2 ! ! A4 A(15,1,26) 111.8358 estimate D2E/DX2 ! ! A5 A(15,1,27) 109.3084 estimate D2E/DX2 ! ! A6 A(26,1,27) 103.6939 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.3536 estimate D2E/DX2 ! ! A8 A(1,2,14) 113.2289 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.3617 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.7085 estimate D2E/DX2 ! ! A11 A(2,3,8) 121.5487 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.7394 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4978 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.2518 estimate D2E/DX2 ! ! A15 A(5,4,13) 117.2213 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2568 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.2381 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.4933 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.5402 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.3042 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.1547 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.2407 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0835 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.6634 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.6601 estimate D2E/DX2 ! ! A26 A(3,8,9) 123.1815 estimate D2E/DX2 ! ! A27 A(7,8,9) 116.1557 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.5126 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.8942 estimate D2E/DX2 ! ! A30 A(16,15,20) 118.592 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.8121 estimate D2E/DX2 ! ! A32 A(15,16,25) 120.2918 estimate D2E/DX2 ! ! A33 A(17,16,25) 118.895 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0348 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8734 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.0896 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7976 estimate D2E/DX2 ! ! A38 A(17,18,23) 119.7924 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.4048 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.8681 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.2203 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.9114 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.8919 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.9752 estimate D2E/DX2 ! ! A45 A(19,20,21) 118.1279 estimate D2E/DX2 ! ! A46 A(1,27,28) 104.5561 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -102.4588 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 80.2087 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 23.732 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -153.6006 estimate D2E/DX2 ! ! D5 D(27,1,2,3) 138.1045 estimate D2E/DX2 ! ! D6 D(27,1,2,14) -39.228 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 106.8637 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -72.7355 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -20.1648 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 160.236 estimate D2E/DX2 ! ! D11 D(27,1,15,16) -134.4086 estimate D2E/DX2 ! ! D12 D(27,1,15,20) 45.9922 estimate D2E/DX2 ! ! D13 D(2,1,27,28) 20.0 estimate D2E/DX2 ! ! D14 D(15,1,27,28) -100.0064 estimate D2E/DX2 ! ! D15 D(26,1,27,28) 140.5862 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -175.1597 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 4.16 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 1.9382 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -178.7421 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 176.5677 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -1.4132 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -2.7711 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 179.248 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -177.2209 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 2.1571 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 2.1052 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -178.5168 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 1.2187 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -177.5252 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.2985 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.5546 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 1.0439 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -178.6161 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.7972 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.1372 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -1.7117 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.5715 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 177.9488 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.768 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.1228 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.2973 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 178.845 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.5751 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -179.5483 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 0.049 estimate D2E/DX2 ! ! D46 D(20,15,16,17) 0.06 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.6573 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 179.2258 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 0.0508 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.381 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.556 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.0538 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.3969 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.6566 estimate D2E/DX2 ! ! D55 D(25,16,17,24) -0.2059 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.3637 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.5371 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.0858 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.0876 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.6798 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.1628 estimate D2E/DX2 ! ! D62 D(23,18,19,20) -179.848 estimate D2E/DX2 ! ! D63 D(23,18,19,22) -0.0055 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.6945 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.8925 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.1485 estimate D2E/DX2 ! ! D67 D(22,19,20,21) 0.0494 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 1.536071 3 6 0 1.125612 0.000000 2.305455 4 6 0 1.018742 -0.098848 3.646327 5 6 0 2.118783 -0.169566 4.414733 6 6 0 3.337672 -0.117937 3.856632 7 6 0 3.451085 0.026003 2.527549 8 6 0 2.353525 0.083272 1.757976 9 1 0 2.524521 0.189945 0.676864 10 1 0 4.450495 0.076691 2.059265 11 1 0 4.241509 -0.198837 4.484588 12 1 0 2.026258 -0.291503 5.508971 13 1 0 0.041196 -0.158135 4.156878 14 8 0 -1.114432 -0.051921 2.014901 15 6 0 -0.306350 1.386578 -0.522851 16 6 0 0.664095 2.138797 -1.074727 17 6 0 0.401062 3.372729 -1.532163 18 6 0 -0.842101 3.871240 -1.443690 19 6 0 -1.818315 3.134734 -0.890043 20 6 0 -1.549794 1.897946 -0.439902 21 1 0 -2.373976 1.317962 0.012054 22 1 0 -2.841046 3.543499 -0.801119 23 1 0 -1.052504 4.890446 -1.814562 24 1 0 1.211260 3.980328 -1.973083 25 1 0 1.695409 1.749285 -1.151823 26 1 0 0.937022 -0.411947 -0.441501 27 8 0 -0.998621 -0.895870 -0.439667 28 1 0 -1.573441 -0.992242 0.301420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536071 0.000000 3 C 2.565565 1.363434 0.000000 4 C 3.787255 2.345375 1.348751 0.000000 5 C 4.899782 3.578364 2.337562 1.343704 0.000000 6 C 5.101723 4.066813 2.704306 2.328526 1.341579 7 C 4.277753 3.590779 2.336200 2.680214 2.318348 8 C 2.938791 2.365429 1.347011 2.319630 2.679065 9 H 2.620578 2.673485 2.155304 3.341928 3.776974 10 H 4.904423 4.481799 3.334868 3.785038 3.323515 11 H 6.175877 5.169496 3.807489 3.331502 2.124077 12 H 5.877028 4.469299 3.340457 2.126417 1.104893 13 H 4.160088 2.625896 2.151448 1.104433 2.093559 14 O 2.303145 1.214056 2.259405 2.685923 4.028239 15 C 1.513216 2.501121 3.460119 4.620000 5.716869 16 C 2.484052 3.439729 4.026547 5.236523 6.130157 17 C 3.726081 4.577141 5.160193 6.264993 7.131900 18 C 4.216619 4.957279 5.737115 6.718081 7.708182 19 C 3.731623 4.361061 5.357655 6.251687 7.386460 20 C 2.489492 3.147781 4.277496 5.223200 6.426549 21 H 2.715314 3.113746 4.386778 5.169702 6.463838 22 H 4.611911 5.107875 6.159673 6.924192 8.098881 23 H 5.321359 6.020878 6.755382 7.681433 8.629305 24 H 4.604695 5.442823 5.844333 6.946546 7.671337 25 H 2.694644 3.627559 3.916304 5.186108 5.903201 26 H 1.114735 2.226769 2.784068 4.100615 5.003830 27 O 1.411783 2.388172 3.584779 4.626050 5.814716 28 H 1.884440 2.232627 3.505080 4.325039 5.588260 6 7 8 9 10 6 C 0.000000 7 C 1.341656 0.000000 8 C 2.326669 1.341701 0.000000 9 H 3.296503 2.076159 1.099737 0.000000 10 H 2.122918 1.104844 2.118514 2.373444 0.000000 11 H 1.103537 2.122574 3.328436 4.194992 2.449853 12 H 2.116639 3.319611 3.783851 4.881529 4.232371 13 H 3.310366 3.783644 3.340639 4.289354 4.888460 14 O 4.818460 4.594869 3.480087 3.884690 5.566589 15 C 5.892566 5.027367 3.738410 3.299254 5.568725 16 C 6.046417 5.020717 3.886329 3.213608 5.330198 17 C 7.060280 6.081487 5.045558 4.418031 6.337202 18 C 7.840756 6.999146 5.900118 5.420593 7.394652 19 C 7.726254 7.007905 5.807553 5.476058 7.572848 20 C 6.812584 6.108905 4.833177 4.556805 6.750279 21 H 7.033172 6.475199 5.188638 5.070470 7.232235 22 H 8.560218 7.940008 6.745792 6.497698 8.565462 23 H 8.747571 7.924585 6.890064 6.410696 8.274163 24 H 7.436597 6.396029 5.514763 4.807689 6.480035 25 H 5.591795 4.426046 3.416964 2.542256 4.549633 26 H 4.931887 3.915045 2.662597 2.033019 4.340172 27 O 6.153600 5.427163 4.126164 3.852033 6.073170 28 H 6.125600 5.589127 4.324274 4.281567 6.365567 11 12 13 14 15 11 H 0.000000 12 H 2.442393 0.000000 13 H 4.213274 2.405497 0.000000 14 O 5.899749 4.704239 2.436149 0.000000 15 C 6.947733 6.681309 4.940322 3.026956 0.000000 16 C 7.012018 7.148911 5.747485 4.184281 1.346166 17 C 7.981630 8.102188 6.705348 5.158160 2.337507 18 C 8.806424 8.596245 6.955749 5.237100 2.703428 19 C 8.759042 8.213844 6.306519 4.369087 2.340282 20 C 7.885828 7.278113 5.281013 3.165056 1.347045 21 H 8.128276 7.222779 5.019112 2.733940 2.136798 22 H 9.597206 8.843932 6.825771 4.882440 3.339825 23 H 9.675053 9.485016 7.895723 6.252649 3.808196 24 H 8.267366 8.654126 7.488147 6.129591 3.336742 25 H 6.484361 6.974272 5.878518 4.600836 2.129366 26 H 5.935605 6.050543 4.691696 3.220558 2.187987 27 O 7.224479 6.700854 4.770083 2.598185 2.386572 28 H 7.207082 6.369259 4.262316 2.007712 2.818462 16 17 18 19 20 16 C 0.000000 17 C 1.342022 0.000000 18 C 2.325107 1.342310 0.000000 19 C 2.681112 2.322627 1.342371 0.000000 20 C 2.315668 2.678406 2.324287 1.343271 0.000000 21 H 3.329375 3.782527 3.314372 2.103140 1.104500 22 H 3.786036 3.327890 2.125110 1.104977 2.122654 23 H 3.326506 2.120393 1.104806 2.126906 3.330473 24 H 2.120771 1.104539 2.123311 3.326609 3.782906 25 H 1.105111 2.110821 3.320668 3.786061 3.325699 26 H 2.642302 3.974994 4.745035 4.513538 3.394092 27 O 3.518114 4.623159 4.874208 4.137693 2.847665 28 H 4.087023 5.129685 5.218595 4.302497 2.983840 21 22 23 24 25 21 H 0.000000 22 H 2.415041 0.000000 23 H 4.224389 2.457685 0.000000 24 H 4.887011 4.240932 2.445009 0.000000 25 H 4.254473 4.890974 4.225771 2.426195 0.000000 26 H 3.763111 5.481668 5.827426 4.659724 2.398048 27 O 2.645128 4.820081 5.947663 5.568863 3.842109 28 H 2.462038 4.836876 6.273339 6.136316 4.507024 26 27 28 26 H 0.000000 27 O 1.995218 0.000000 28 H 2.681623 0.942824 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 -0.544692 0.727733 1.055257 2 6 0 0.574579 0.996250 0.038082 3 6 0 1.714543 0.255430 -0.064970 4 6 0 2.681237 0.632628 -0.926569 5 6 0 3.839281 -0.045770 -0.991773 6 6 0 4.036644 -1.122361 -0.215994 7 6 0 3.061534 -1.529818 0.610553 8 6 0 1.909994 -0.845432 0.686256 9 1 0 1.162046 -1.231813 1.393861 10 1 0 3.211804 -2.419466 1.248226 11 1 0 4.995962 -1.666587 -0.252352 12 1 0 4.644079 0.291103 -1.669713 13 1 0 2.576905 1.517855 -1.578690 14 8 0 0.373350 1.977931 -0.647295 15 6 0 -1.709840 0.037172 0.380439 16 6 0 -1.952358 -1.268236 0.602380 17 6 0 -2.978576 -1.888860 0.000114 18 6 0 -3.779199 -1.207732 -0.834670 19 6 0 -3.545459 0.092983 -1.070184 20 6 0 -2.520441 0.709789 -0.459229 21 1 0 -2.353271 1.779974 -0.675281 22 1 0 -4.191749 0.656975 -1.766745 23 1 0 -4.618234 -1.724472 -1.334265 24 1 0 -3.157380 -2.962919 0.185677 25 1 0 -1.301732 -1.848462 1.281567 26 1 0 -0.197988 0.170680 1.956435 27 8 0 -0.974268 1.968477 1.574056 28 1 0 -0.686582 2.603227 0.939040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0791648 0.3309574 0.2959071 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 1026.7567146186 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= 3.11D-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) = -686.818906280 A.U. after 16 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.9991 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 0.11185705D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1141478216 words. Actual scratch disk usage= 1125539656 words. GetIJB would need an additional 55132392 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 = 0.1022042760D+00 E2= -0.2891714024D+00 alpha-beta T2 = 0.5188282839D+00 E2= -0.1537473638D+01 beta-beta T2 = 0.1022042760D+00 E2= -0.2891714024D+00 ANorm= 0.1312721157D+01 E2 = -0.2115816443D+01 EUMP2 = -0.68893472272309D+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=3.47D-03 Max=6.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.16D-03 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.30D-04 Max=1.33D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.10D-04 Max=8.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.31D-05 Max=2.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.91D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.25D-06 Max=2.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.71D-06 Max=6.45D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=1.92D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.25D-07 Max=7.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.34D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.66D-08 Max=1.14D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-08 Max=3.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.20D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.25D-09 Max=5.05D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.72D-10 Max=1.83D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.36D-10 Max=5.76D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.97D-11 Max=1.78D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.49D-11 Max=7.95D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -20.55717 -20.55007 -11.33164 -11.29313 -11.25472 Alpha occ. eigenvalues -- -11.25207 -11.24839 -11.24155 -11.23997 -11.23638 Alpha occ. eigenvalues -- -11.22627 -11.22390 -11.22142 -11.22020 -11.21903 Alpha occ. eigenvalues -- -11.21717 -1.41376 -1.35541 -1.21081 -1.18149 Alpha occ. eigenvalues -- -1.08797 -1.05358 -1.04764 -1.02501 -0.95747 Alpha occ. eigenvalues -- -0.89379 -0.85245 -0.82889 -0.81197 -0.77880 Alpha occ. eigenvalues -- -0.74597 -0.71076 -0.69686 -0.66854 -0.65545 Alpha occ. eigenvalues -- -0.63609 -0.62652 -0.62446 -0.60717 -0.60088 Alpha occ. eigenvalues -- -0.58416 -0.57623 -0.56883 -0.54263 -0.52618 Alpha occ. eigenvalues -- -0.51851 -0.50965 -0.50413 -0.49864 -0.48392 Alpha occ. eigenvalues -- -0.45047 -0.42156 -0.36887 -0.36263 -0.34123 Alpha occ. eigenvalues -- -0.33440 Alpha virt. eigenvalues -- 0.06839 0.13555 0.15459 0.15858 0.20277 Alpha virt. eigenvalues -- 0.22856 0.23658 0.24873 0.28044 0.28247 Alpha virt. eigenvalues -- 0.29863 0.30776 0.31036 0.33151 0.33653 Alpha virt. eigenvalues -- 0.36442 0.38256 0.38571 0.39706 0.42286 Alpha virt. eigenvalues -- 0.43546 0.46004 0.46805 0.48565 0.49641 Alpha virt. eigenvalues -- 0.50186 0.51439 0.52503 0.54060 0.55284 Alpha virt. eigenvalues -- 0.58447 0.64353 0.67763 0.69686 0.71015 Alpha virt. eigenvalues -- 0.72921 0.73095 0.74602 0.75270 0.78181 Alpha virt. eigenvalues -- 0.78459 0.79223 0.79831 0.81391 0.81731 Alpha virt. eigenvalues -- 0.82384 0.82525 0.82724 0.83962 0.84177 Alpha virt. eigenvalues -- 0.84712 0.85314 0.85750 0.86922 0.88135 Alpha virt. eigenvalues -- 0.88935 0.90467 0.91552 0.92922 0.94387 Alpha virt. eigenvalues -- 0.96464 0.98660 1.00592 1.02663 1.05058 Alpha virt. eigenvalues -- 1.05515 1.06384 1.07150 1.07572 1.08297 Alpha virt. eigenvalues -- 1.09121 1.10080 1.10633 1.11868 1.12467 Alpha virt. eigenvalues -- 1.14369 1.15569 1.16618 1.18816 1.20851 Alpha virt. eigenvalues -- 1.21970 1.23266 1.24473 1.25451 1.26472 Alpha virt. eigenvalues -- 1.28202 1.30661 1.32095 1.34250 1.34772 Alpha virt. eigenvalues -- 1.36579 1.38161 1.38604 1.40830 1.41979 Alpha virt. eigenvalues -- 1.45493 1.46299 1.46932 1.48135 1.49922 Alpha virt. eigenvalues -- 1.50144 1.55695 1.58117 1.60212 1.61808 Alpha virt. eigenvalues -- 1.66400 1.66995 1.68001 1.70237 1.70955 Alpha virt. eigenvalues -- 1.72424 1.74073 1.75608 1.76647 1.77255 Alpha virt. eigenvalues -- 1.78375 1.79171 1.79554 1.80685 1.81400 Alpha virt. eigenvalues -- 1.85885 1.93795 2.00197 2.02498 2.05316 Alpha virt. eigenvalues -- 2.09307 2.10700 2.12849 2.14373 2.16241 Alpha virt. eigenvalues -- 2.17892 2.19213 2.19925 2.21833 2.23865 Alpha virt. eigenvalues -- 2.25412 2.28400 2.29740 2.31093 2.32060 Alpha virt. eigenvalues -- 2.33663 2.38839 2.42167 2.43192 2.45585 Alpha virt. eigenvalues -- 2.47490 2.47950 2.49205 2.51378 2.52346 Alpha virt. eigenvalues -- 2.53566 2.54620 2.55786 2.56754 2.58600 Alpha virt. eigenvalues -- 2.62422 2.64127 2.66045 2.67268 2.69259 Alpha virt. eigenvalues -- 2.70539 2.71440 2.73897 2.75547 2.84922 Alpha virt. eigenvalues -- 2.85569 2.93467 2.94310 2.95160 2.95868 Alpha virt. eigenvalues -- 2.98038 2.99799 3.01127 3.10707 3.11352 Alpha virt. eigenvalues -- 3.12080 3.14767 3.16783 3.17692 3.18548 Alpha virt. eigenvalues -- 3.19405 3.21130 3.23567 3.28039 3.32698 Alpha virt. eigenvalues -- 3.34159 3.40564 3.44563 3.53309 3.72602 Alpha virt. eigenvalues -- 3.94941 3.96092 4.28474 4.50542 4.53695 Alpha virt. eigenvalues -- 4.54114 4.56034 4.56240 4.59451 4.62927 Alpha virt. eigenvalues -- 4.73879 4.75666 4.81805 4.83784 4.90040 Alpha virt. eigenvalues -- 5.08870 5.20634 5.23585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903100 0.353166 -0.097940 0.007617 -0.000013 -0.000030 2 C 0.353166 4.537864 0.301881 -0.036602 0.005758 -0.000116 3 C -0.097940 0.301881 5.022818 0.531897 -0.034761 -0.038079 4 C 0.007617 -0.036602 0.531897 4.910549 0.529314 -0.040358 5 C -0.000013 0.005758 -0.034761 0.529314 4.935599 0.549836 6 C -0.000030 -0.000116 -0.038079 -0.040358 0.549836 4.849439 7 C 0.000313 0.005299 -0.025701 -0.047508 -0.038483 0.564136 8 C -0.004781 -0.033847 0.537224 -0.052940 -0.050820 -0.042019 9 H 0.002304 -0.002981 -0.030288 0.002607 0.000258 0.002707 10 H 0.000003 -0.000137 0.001261 0.000504 0.002640 -0.028449 11 H 0.000000 0.000007 0.000333 0.002460 -0.029753 0.378693 12 H 0.000002 -0.000125 0.001591 -0.027755 0.381626 -0.031214 13 H 0.000244 -0.005147 -0.021004 0.373014 -0.034769 0.002785 14 O -0.086674 0.539988 -0.094391 0.001968 0.001198 -0.000010 15 C 0.281595 -0.048339 0.003810 -0.000262 0.000000 0.000001 16 C -0.039175 -0.000147 0.000281 -0.000019 -0.000001 0.000001 17 C 0.003690 -0.000123 -0.000012 0.000000 0.000000 0.000000 18 C 0.000184 0.000018 -0.000003 0.000000 0.000000 0.000000 19 C 0.002251 -0.000047 0.000011 0.000000 0.000000 0.000000 20 C -0.031370 -0.007156 0.000839 -0.000026 0.000000 0.000000 21 H -0.002032 -0.000853 0.000025 0.000001 0.000000 0.000000 22 H -0.000125 -0.000001 0.000000 0.000000 0.000000 0.000000 23 H 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000128 0.000002 0.000000 0.000000 0.000000 0.000000 25 H -0.003681 0.000167 0.000041 0.000005 0.000000 0.000001 26 H 0.427978 -0.046745 0.006537 -0.000214 -0.000024 0.000006 27 O 0.245120 -0.033964 0.004902 -0.000019 0.000000 0.000000 28 H -0.036965 -0.008932 0.002479 -0.000120 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000313 -0.004781 0.002304 0.000003 0.000000 0.000002 2 C 0.005299 -0.033847 -0.002981 -0.000137 0.000007 -0.000125 3 C -0.025701 0.537224 -0.030288 0.001261 0.000333 0.001591 4 C -0.047508 -0.052940 0.002607 0.000504 0.002460 -0.027755 5 C -0.038483 -0.050820 0.000258 0.002640 -0.029753 0.381626 6 C 0.564136 -0.042019 0.002707 -0.028449 0.378693 -0.031214 7 C 4.900855 0.539873 -0.028701 0.380527 -0.029649 0.002827 8 C 0.539873 4.947605 0.371375 -0.028779 0.002968 0.000427 9 H -0.028701 0.371375 0.453263 -0.002102 -0.000140 0.000014 10 H 0.380527 -0.028779 -0.002102 0.466364 -0.002270 -0.000130 11 H -0.029649 0.002968 -0.000140 -0.002270 0.463414 -0.002328 12 H 0.002827 0.000427 0.000014 -0.000130 -0.002328 0.464382 13 H 0.000042 0.003280 -0.000097 0.000013 -0.000118 -0.002083 14 O -0.000101 0.003706 0.000051 0.000000 0.000000 0.000000 15 C -0.000053 -0.001000 -0.001248 0.000000 0.000000 0.000000 16 C 0.000000 -0.000714 0.001213 0.000000 0.000000 0.000000 17 C 0.000000 0.000012 -0.000010 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000002 -0.000113 -0.000017 0.000000 0.000000 0.000000 21 H 0.000000 -0.000006 -0.000001 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 -0.000002 0.000000 0.000000 0.000000 25 H 0.000008 -0.000343 0.001689 -0.000005 0.000000 0.000000 26 H 0.000291 -0.004116 0.001665 -0.000005 0.000000 0.000000 27 O -0.000005 -0.000206 -0.000035 0.000000 0.000000 0.000000 28 H 0.000002 -0.000088 -0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000244 -0.086674 0.281595 -0.039175 0.003690 0.000184 2 C -0.005147 0.539988 -0.048339 -0.000147 -0.000123 0.000018 3 C -0.021004 -0.094391 0.003810 0.000281 -0.000012 -0.000003 4 C 0.373014 0.001968 -0.000262 -0.000019 0.000000 0.000000 5 C -0.034769 0.001198 0.000000 -0.000001 0.000000 0.000000 6 C 0.002785 -0.000010 0.000001 0.000001 0.000000 0.000000 7 C 0.000042 -0.000101 -0.000053 0.000000 0.000000 0.000000 8 C 0.003280 0.003706 -0.001000 -0.000714 0.000012 0.000000 9 H -0.000097 0.000051 -0.001248 0.001213 -0.000010 -0.000001 10 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000118 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.002083 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.417661 0.007868 -0.000015 0.000000 0.000000 0.000000 14 O 0.007868 8.218283 -0.008294 0.000201 0.000002 0.000003 15 C -0.000015 -0.008294 4.912948 0.570630 -0.032268 -0.045334 16 C 0.000000 0.000201 0.570630 4.916676 0.548760 -0.041178 17 C 0.000000 0.000002 -0.032268 0.548760 4.875637 0.568492 18 C 0.000000 0.000003 -0.045334 -0.041178 0.568492 4.875502 19 C 0.000000 0.000122 -0.029561 -0.052066 -0.037199 0.556339 20 C -0.000001 0.002334 0.553138 -0.036436 -0.051696 -0.039611 21 H 0.000000 0.003867 -0.029242 0.002934 0.000254 0.002827 22 H 0.000000 -0.000001 0.002044 0.000453 0.002736 -0.030943 23 H 0.000000 0.000000 0.000403 0.002956 -0.031328 0.379562 24 H 0.000000 0.000000 0.002167 -0.030284 0.379671 -0.030050 25 H 0.000000 -0.000003 -0.035842 0.376783 -0.028319 0.002789 26 H -0.000003 0.002740 -0.062456 0.001220 0.000364 -0.000038 27 O 0.000001 -0.016949 -0.077280 -0.000142 -0.000014 -0.000021 28 H -0.000009 0.026928 0.002306 -0.000080 0.000005 0.000001 19 20 21 22 23 24 1 C 0.002251 -0.031370 -0.002032 -0.000125 0.000009 -0.000128 2 C -0.000047 -0.007156 -0.000853 -0.000001 0.000000 0.000002 3 C 0.000011 0.000839 0.000025 0.000000 0.000000 0.000000 4 C 0.000000 -0.000026 0.000001 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 0.000002 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000113 -0.000006 0.000000 0.000000 0.000000 9 H 0.000000 -0.000017 -0.000001 0.000000 0.000000 -0.000002 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 -0.000001 0.000000 0.000000 0.000000 0.000000 14 O 0.000122 0.002334 0.003867 -0.000001 0.000000 0.000000 15 C -0.029561 0.553138 -0.029242 0.002044 0.000403 0.002167 16 C -0.052066 -0.036436 0.002934 0.000453 0.002956 -0.030284 17 C -0.037199 -0.051696 0.000254 0.002736 -0.031328 0.379671 18 C 0.556339 -0.039611 0.002827 -0.030943 0.379562 -0.030050 19 C 4.891546 0.541540 -0.029702 0.381002 -0.030370 0.002745 20 C 0.541540 4.904868 0.374470 -0.029931 0.002763 0.000378 21 H -0.029702 0.374470 0.453320 -0.002431 -0.000134 0.000015 22 H 0.381002 -0.029931 -0.002431 0.477672 -0.002428 -0.000136 23 H -0.030370 0.002763 -0.000134 -0.002428 0.483831 -0.002613 24 H 0.002745 0.000378 0.000015 -0.000136 -0.002613 0.483475 25 H 0.000318 0.002960 -0.000130 0.000015 -0.000146 -0.002526 26 H 0.000073 0.003190 0.000083 0.000002 0.000000 -0.000005 27 O 0.000764 0.006153 0.003660 0.000001 0.000000 0.000001 28 H 0.000065 0.000487 0.000454 -0.000002 0.000000 0.000000 25 26 27 28 1 C -0.003681 0.427978 0.245120 -0.036965 2 C 0.000167 -0.046745 -0.033964 -0.008932 3 C 0.000041 0.006537 0.004902 0.002479 4 C 0.000005 -0.000214 -0.000019 -0.000120 5 C 0.000000 -0.000024 0.000000 -0.000001 6 C 0.000001 0.000006 0.000000 0.000000 7 C 0.000008 0.000291 -0.000005 0.000002 8 C -0.000343 -0.004116 -0.000206 -0.000088 9 H 0.001689 0.001665 -0.000035 -0.000004 10 H -0.000005 -0.000005 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 -0.000003 0.000001 -0.000009 14 O -0.000003 0.002740 -0.016949 0.026928 15 C -0.035842 -0.062456 -0.077280 0.002306 16 C 0.376783 0.001220 -0.000142 -0.000080 17 C -0.028319 0.000364 -0.000014 0.000005 18 C 0.002789 -0.000038 -0.000021 0.000001 19 C 0.000318 0.000073 0.000764 0.000065 20 C 0.002960 0.003190 0.006153 0.000487 21 H -0.000130 0.000083 0.003660 0.000454 22 H 0.000015 0.000002 0.000001 -0.000002 23 H -0.000146 0.000000 0.000000 0.000000 24 H -0.002526 -0.000005 0.000001 0.000000 25 H 0.495717 0.001381 0.000041 -0.000006 26 H 0.001381 0.508888 -0.040528 0.004378 27 O 0.000041 -0.040528 8.407446 0.259439 28 H -0.000006 0.004378 0.259439 0.280386 Mulliken charges: 1 1 C 0.075341 2 C 0.481114 3 C -0.073751 4 C -0.154113 5 C -0.217603 6 C -0.167330 7 C -0.223975 8 C -0.186700 9 H 0.228479 10 H 0.210564 11 H 0.216383 12 H 0.212767 13 H 0.258337 14 O -0.602835 15 C 0.042150 16 C -0.221865 17 C -0.198654 18 C -0.198537 19 C -0.197831 20 C -0.196763 21 H 0.222623 22 H 0.202073 23 H 0.197495 24 H 0.197292 25 H 0.189086 26 H 0.195338 27 O -0.758364 28 H 0.469279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270679 2 C 0.481114 3 C -0.073751 4 C 0.104224 5 C -0.004836 6 C 0.049052 7 C -0.013411 8 C 0.041779 14 O -0.602835 15 C 0.042150 16 C -0.032779 17 C -0.001362 18 C -0.001042 19 C 0.004242 20 C 0.025860 27 O -0.289086 Electronic spatial extent (au): = 3823.7923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8412 Y= -3.1560 Z= -0.5141 Tot= 4.2775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.8884 YY= -91.3488 ZZ= -95.4019 XY= -0.4232 XZ= 3.8577 YZ= -5.7789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9913 YY= -2.4691 ZZ= -6.5222 XY= -0.4232 XZ= 3.8577 YZ= -5.7789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.6467 YYY= 4.3311 ZZZ= -3.1607 XYY= -1.5568 XXY= -15.7166 XXZ= -37.1840 XZZ= 7.5299 YZZ= -3.9776 YYZ= 4.5140 XYZ= -0.4963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3522.4288 YYYY= -869.4656 ZZZZ= -490.3166 XXXY= -49.2065 XXXZ= 13.9741 YYYX= -4.6651 YYYZ= -8.6814 ZZZX= 1.4128 ZZZY= -26.2174 XXYY= -726.3592 XXZZ= -700.2470 YYZZ= -248.0802 XXYZ= -27.0620 YYXZ= 22.7570 ZZXY= 10.2360 N-N= 1.026756714619D+03 E-N=-3.660206688038D+03 KE= 6.874492007679D+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 0.012485121 -0.009217222 -0.016107206 2 6 -0.050405462 -0.000228245 -0.071524469 3 6 0.029942074 0.006493632 0.012649577 4 6 -0.055935927 -0.005171424 0.046992369 5 6 -0.010195919 -0.007221478 0.067736033 6 6 0.061295730 -0.004319617 0.039409569 7 6 0.065057006 0.003642574 -0.029035764 8 6 0.021493573 0.007082237 -0.067131419 9 1 -0.007496424 -0.000764199 0.008433782 10 1 -0.009977408 -0.000095699 0.004724789 11 1 -0.008020645 0.001320358 -0.005454965 12 1 -0.000616089 0.002092908 -0.011008568 13 1 0.006515818 0.001156358 -0.012938785 14 8 -0.045178051 -0.003493500 0.023318096 15 6 0.020074679 -0.046462080 0.021188952 16 6 0.065242864 -0.025123715 -0.003883626 17 6 0.051785943 0.039971349 -0.028427768 18 6 -0.012979170 0.068680411 -0.025192053 19 6 -0.062693864 0.023978879 0.005369604 20 6 -0.055951458 -0.038798115 0.030915263 21 1 0.010622827 0.002632417 -0.004151237 22 1 0.009941048 -0.004535731 -0.001243673 23 1 0.001498515 -0.009847460 0.003417811 24 1 -0.007790781 -0.006014604 0.003446959 25 1 -0.009188883 0.001683248 0.000563061 26 1 -0.007065138 0.011606674 0.006054257 27 8 0.014116279 -0.005840177 -0.024722250 28 1 -0.026576256 -0.003207779 0.026601662 ------------------------------------------------------------------- Cartesian Forces: Max 0.071524469 RMS 0.028822613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106688171 RMS 0.021102024 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 --- 0.00289 0.00591 0.01301 0.01536 0.01897 Eigenvalues --- 0.02572 0.02719 0.02787 0.02801 0.02802 Eigenvalues --- 0.02814 0.02822 0.02828 0.02837 0.02838 Eigenvalues --- 0.02845 0.02847 0.02851 0.02852 0.02854 Eigenvalues --- 0.02859 0.02861 0.02861 0.05423 0.06502 Eigenvalues --- 0.08594 0.15991 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18001 0.19677 0.21995 Eigenvalues --- 0.21998 0.21999 0.22000 0.23473 0.23477 Eigenvalues --- 0.24981 0.24998 0.24999 0.25000 0.28870 Eigenvalues --- 0.31029 0.32104 0.33123 0.33138 0.33147 Eigenvalues --- 0.33152 0.33156 0.33185 0.33189 0.33197 Eigenvalues --- 0.33294 0.33711 0.43722 0.49804 0.49866 Eigenvalues --- 0.49955 0.50020 0.52259 0.55668 0.55903 Eigenvalues --- 0.56239 0.56252 0.56579 0.56581 0.56711 Eigenvalues --- 0.56836 0.59338 0.98066 RFO step: Lambda=-9.87636651D-02 EMin= 2.88800592D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.05515486 RMS(Int)= 0.00045048 Iteration 2 RMS(Cart)= 0.00151777 RMS(Int)= 0.00005974 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00005974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90275 0.00617 0.00000 0.01210 0.01210 2.91486 R2 2.85956 0.00282 0.00000 0.00524 0.00524 2.86480 R3 2.10654 -0.01263 0.00000 -0.02286 -0.02286 2.08368 R4 2.66788 0.01397 0.00000 0.01981 0.01981 2.68769 R5 2.57652 0.10669 0.00000 0.13051 0.13051 2.70702 R6 2.29423 0.05082 0.00000 0.03578 0.03578 2.33002 R7 2.54877 0.06367 0.00000 0.07412 0.07412 2.62289 R8 2.54548 0.06691 0.00000 0.07772 0.07774 2.62322 R9 2.53923 0.05632 0.00000 0.06435 0.06434 2.60357 R10 2.08708 -0.01181 0.00000 -0.02084 -0.02084 2.06624 R11 2.53522 0.06500 0.00000 0.07392 0.07390 2.60912 R12 2.08794 -0.01108 0.00000 -0.01958 -0.01958 2.06837 R13 2.53536 0.06180 0.00000 0.07055 0.07054 2.60591 R14 2.08538 -0.00977 0.00000 -0.01720 -0.01720 2.06818 R15 2.53545 0.06174 0.00000 0.07061 0.07062 2.60606 R16 2.08785 -0.01103 0.00000 -0.01949 -0.01949 2.06836 R17 2.07820 -0.00953 0.00000 -0.01662 -0.01662 2.06158 R18 2.54389 0.06012 0.00000 0.06936 0.06935 2.61324 R19 2.54555 0.05671 0.00000 0.06548 0.06547 2.61101 R20 2.53605 0.06184 0.00000 0.07068 0.07068 2.60674 R21 2.08836 -0.00921 0.00000 -0.01628 -0.01628 2.07208 R22 2.53660 0.06097 0.00000 0.06992 0.06993 2.60652 R23 2.08728 -0.01040 0.00000 -0.01836 -0.01836 2.06892 R24 2.53671 0.06299 0.00000 0.07211 0.07212 2.60883 R25 2.08778 -0.01052 0.00000 -0.01858 -0.01858 2.06920 R26 2.53841 0.05982 0.00000 0.06839 0.06839 2.60680 R27 2.08810 -0.01098 0.00000 -0.01940 -0.01940 2.06870 R28 2.08720 -0.01101 0.00000 -0.01943 -0.01943 2.06778 R29 1.78168 0.03744 0.00000 0.04112 0.04112 1.82279 A1 1.92359 -0.00403 0.00000 -0.01286 -0.01304 1.91056 A2 1.97802 0.00092 0.00000 -0.00294 -0.00329 1.97473 A3 1.88749 -0.00206 0.00000 -0.00212 -0.00204 1.88545 A4 1.95190 -0.00479 0.00000 -0.02091 -0.02121 1.93070 A5 1.90779 0.00741 0.00000 0.02304 0.02310 1.93089 A6 1.80980 0.00352 0.00000 0.01986 0.01997 1.82977 A7 2.17038 -0.00782 0.00000 -0.01696 -0.01697 2.15341 A8 1.97622 0.00795 0.00000 0.01741 0.01740 1.99361 A9 2.13562 -0.00007 0.00000 -0.00006 -0.00007 2.13554 A10 2.08931 -0.00405 0.00000 -0.00878 -0.00879 2.08051 A11 2.12143 0.00618 0.00000 0.01352 0.01351 2.13494 A12 2.07239 -0.00213 0.00000 -0.00471 -0.00469 2.06770 A13 2.10308 0.00174 0.00000 0.00332 0.00331 2.10639 A14 2.13370 -0.00970 0.00000 -0.02756 -0.02756 2.10613 A15 2.04590 0.00798 0.00000 0.02439 0.02439 2.07029 A16 2.09888 0.00059 0.00000 0.00060 0.00058 2.09945 A17 2.09855 -0.00190 0.00000 -0.00500 -0.00499 2.09356 A18 2.08555 0.00132 0.00000 0.00447 0.00448 2.09003 A19 2.08637 0.00005 0.00000 0.00011 0.00009 2.08646 A20 2.09970 -0.00007 0.00000 -0.00019 -0.00018 2.09952 A21 2.09710 0.00002 0.00000 0.00009 0.00010 2.09719 A22 2.09860 -0.00066 0.00000 -0.00083 -0.00083 2.09777 A23 2.09585 0.00032 0.00000 0.00041 0.00041 2.09626 A24 2.08852 0.00035 0.00000 0.00049 0.00049 2.08901 A25 2.10592 0.00044 0.00000 0.00176 0.00178 2.10769 A26 2.14992 -0.00654 0.00000 -0.01944 -0.01946 2.13047 A27 2.02730 0.00611 0.00000 0.01773 0.01771 2.04501 A28 2.10334 0.00146 0.00000 0.00359 0.00359 2.10694 A29 2.11000 -0.00470 0.00000 -0.00985 -0.00985 2.10016 A30 2.06982 0.00324 0.00000 0.00627 0.00625 2.07608 A31 2.10857 -0.00054 0.00000 -0.00128 -0.00128 2.10729 A32 2.09949 -0.00126 0.00000 -0.00387 -0.00387 2.09562 A33 2.07511 0.00181 0.00000 0.00517 0.00516 2.08027 A34 2.09500 -0.00112 0.00000 -0.00168 -0.00167 2.09333 A35 2.09219 0.00056 0.00000 0.00085 0.00084 2.09302 A36 2.09596 0.00056 0.00000 0.00086 0.00085 2.09681 A37 2.09086 -0.00120 0.00000 -0.00181 -0.00179 2.08907 A38 2.09077 0.00109 0.00000 0.00235 0.00234 2.09311 A39 2.10146 0.00012 0.00000 -0.00050 -0.00051 2.10095 A40 2.09209 0.00203 0.00000 0.00502 0.00502 2.09712 A41 2.09824 -0.00069 0.00000 -0.00155 -0.00155 2.09669 A42 2.09285 -0.00134 0.00000 -0.00347 -0.00347 2.08937 A43 2.10996 -0.00241 0.00000 -0.00651 -0.00653 2.10344 A44 2.11142 -0.00293 0.00000 -0.00888 -0.00887 2.10255 A45 2.06172 0.00534 0.00000 0.01542 0.01543 2.07715 A46 1.82485 0.00578 0.00000 0.01698 0.01698 1.84183 D1 -1.78824 0.00814 0.00000 0.04478 0.04478 -1.74346 D2 1.39991 0.00681 0.00000 0.03543 0.03541 1.43531 D3 0.41420 -0.00079 0.00000 0.00426 0.00428 0.41848 D4 -2.68084 -0.00212 0.00000 -0.00509 -0.00510 -2.68593 D5 2.41038 0.00275 0.00000 0.02558 0.02561 2.43598 D6 -0.68466 0.00142 0.00000 0.01624 0.01623 -0.66842 D7 1.86512 -0.00158 0.00000 -0.01025 -0.01008 1.85504 D8 -1.26947 -0.00169 0.00000 -0.01090 -0.01073 -1.28020 D9 -0.35194 0.00401 0.00000 0.01963 0.01941 -0.33253 D10 2.79665 0.00390 0.00000 0.01898 0.01876 2.81541 D11 -2.34587 -0.00200 0.00000 -0.00648 -0.00644 -2.35231 D12 0.80272 -0.00211 0.00000 -0.00714 -0.00709 0.79563 D13 0.34907 0.00074 0.00000 0.01007 0.01010 0.35917 D14 -1.74544 0.00254 0.00000 0.01349 0.01364 -1.73180 D15 2.45369 0.00267 0.00000 0.01608 0.01590 2.46959 D16 -3.05711 -0.00037 0.00000 -0.00258 -0.00256 -3.05967 D17 0.07261 0.00006 0.00000 0.00006 0.00008 0.07268 D18 0.03383 0.00125 0.00000 0.00797 0.00795 0.04178 D19 -3.11964 0.00168 0.00000 0.01061 0.01059 -3.10905 D20 3.08169 0.00132 0.00000 0.00768 0.00763 3.08932 D21 -0.02467 0.00032 0.00000 0.00221 0.00224 -0.02242 D22 -0.04836 0.00084 0.00000 0.00499 0.00498 -0.04339 D23 3.12847 -0.00016 0.00000 -0.00048 -0.00041 3.12805 D24 -3.09309 -0.00116 0.00000 -0.00685 -0.00683 -3.09992 D25 0.03765 -0.00036 0.00000 -0.00221 -0.00225 0.03540 D26 0.03674 -0.00075 0.00000 -0.00427 -0.00425 0.03250 D27 -3.11571 0.00006 0.00000 0.00037 0.00034 -3.11537 D28 0.02127 -0.00023 0.00000 -0.00161 -0.00163 0.01964 D29 -3.09840 -0.00091 0.00000 -0.00566 -0.00567 -3.10407 D30 3.12935 0.00037 0.00000 0.00259 0.00264 3.13199 D31 0.00968 -0.00031 0.00000 -0.00146 -0.00140 0.00828 D32 0.01822 -0.00039 0.00000 -0.00238 -0.00237 0.01585 D33 -3.11744 -0.00052 0.00000 -0.00319 -0.00320 -3.12064 D34 3.13805 0.00024 0.00000 0.00152 0.00155 3.13960 D35 0.00239 0.00011 0.00000 0.00071 0.00072 0.00311 D36 -0.02987 0.00054 0.00000 0.00318 0.00317 -0.02670 D37 3.13411 -0.00011 0.00000 -0.00070 -0.00072 3.13339 D38 3.10579 0.00067 0.00000 0.00399 0.00400 3.10979 D39 -0.01340 0.00002 0.00000 0.00010 0.00010 -0.01330 D40 0.00214 0.00001 0.00000 0.00011 0.00011 0.00225 D41 -3.12933 -0.00067 0.00000 -0.00400 -0.00404 -3.13337 D42 3.12143 0.00066 0.00000 0.00398 0.00399 3.12543 D43 -0.01004 -0.00001 0.00000 -0.00013 -0.00016 -0.01020 D44 -3.13371 -0.00016 0.00000 -0.00102 -0.00102 -3.13473 D45 0.00085 0.00042 0.00000 0.00243 0.00242 0.00328 D46 0.00105 -0.00008 0.00000 -0.00045 -0.00045 0.00060 D47 3.13561 0.00050 0.00000 0.00300 0.00300 3.13861 D48 3.12808 0.00033 0.00000 0.00194 0.00192 3.13000 D49 0.00089 -0.00021 0.00000 -0.00116 -0.00115 -0.00026 D50 -0.00665 0.00023 0.00000 0.00130 0.00130 -0.00535 D51 -3.13384 -0.00031 0.00000 -0.00179 -0.00178 -3.13562 D52 -0.00094 0.00003 0.00000 0.00016 0.00016 -0.00078 D53 3.13107 0.00057 0.00000 0.00340 0.00340 3.13447 D54 -3.13560 -0.00053 0.00000 -0.00321 -0.00322 -3.13882 D55 -0.00359 0.00001 0.00000 0.00003 0.00003 -0.00357 D56 0.00635 -0.00012 0.00000 -0.00070 -0.00070 0.00565 D57 3.13351 0.00036 0.00000 0.00221 0.00222 3.13573 D58 -3.12564 -0.00066 0.00000 -0.00394 -0.00395 -3.12958 D59 0.00153 -0.00018 0.00000 -0.00103 -0.00103 0.00050 D60 -0.01186 0.00024 0.00000 0.00147 0.00148 -0.01039 D61 3.12698 0.00045 0.00000 0.00276 0.00277 3.12975 D62 -3.13894 -0.00025 0.00000 -0.00148 -0.00148 -3.14042 D63 -0.00010 -0.00004 0.00000 -0.00019 -0.00019 -0.00028 D64 0.01212 -0.00030 0.00000 -0.00182 -0.00182 0.01030 D65 3.13972 0.00015 0.00000 0.00100 0.00102 3.14073 D66 -3.12673 -0.00052 0.00000 -0.00311 -0.00311 -3.12984 D67 0.00086 -0.00006 0.00000 -0.00029 -0.00028 0.00059 Item Value Threshold Converged? Maximum Force 0.106688 0.000450 NO RMS Force 0.021102 0.000300 NO Maximum Displacement 0.186316 0.001800 NO RMS Displacement 0.055362 0.001200 NO Predicted change in Energy=-5.129311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056667 -0.045841 -0.031531 2 6 0 -0.064218 -0.046305 1.510927 3 6 0 1.127852 -0.022872 2.304944 4 6 0 1.024227 -0.124368 3.685320 5 6 0 2.153143 -0.166875 4.473953 6 6 0 3.406553 -0.085473 3.900690 7 6 0 3.521201 0.057720 2.533959 8 6 0 2.392183 0.087471 1.742589 9 1 0 2.540367 0.194698 0.667090 10 1 0 4.510123 0.130894 2.070625 11 1 0 4.303759 -0.138937 4.525149 12 1 0 2.058279 -0.282446 5.558224 13 1 0 0.045637 -0.200215 4.167130 14 8 0 -1.189267 -0.110484 2.011340 15 6 0 -0.327582 1.357246 -0.537660 16 6 0 0.689016 2.120342 -1.082209 17 6 0 0.444699 3.400052 -1.535495 18 6 0 -0.825618 3.930367 -1.448513 19 6 0 -1.845008 3.177460 -0.900926 20 6 0 -1.597095 1.896144 -0.454070 21 1 0 -2.418640 1.316350 -0.022539 22 1 0 -2.853439 3.595336 -0.818226 23 1 0 -1.018140 4.948210 -1.803341 24 1 0 1.260937 3.994850 -1.958122 25 1 0 1.704014 1.711922 -1.154888 26 1 0 0.879825 -0.439315 -0.460451 27 8 0 -1.066439 -0.942960 -0.476928 28 1 0 -1.672035 -1.040321 0.267512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542476 0.000000 3 C 2.619681 1.432495 0.000000 4 C 3.871625 2.432857 1.387976 0.000000 5 C 5.019690 3.702802 2.403447 1.377751 0.000000 6 C 5.240021 4.214113 2.782589 2.392357 1.380685 7 C 4.403817 3.729966 2.405631 2.755661 2.384450 8 C 3.026903 2.470925 1.388147 2.385452 2.753576 9 H 2.700095 2.748455 2.173730 3.392668 3.843551 10 H 5.030493 4.611860 3.393863 3.850177 3.379350 11 H 6.307560 5.307856 3.876747 3.385388 2.151407 12 H 5.981166 4.576175 3.393657 2.145233 1.094532 13 H 4.202743 2.662925 2.161106 1.093404 2.129984 14 O 2.336725 1.232991 2.337289 2.775240 4.152028 15 C 1.515987 2.497204 3.478996 4.675054 5.795965 16 C 2.520380 3.462091 4.032214 5.280191 6.184331 17 C 3.793080 4.627857 5.189613 6.325686 7.194109 18 C 4.290612 5.015170 5.790733 6.798459 7.793331 19 C 3.787306 4.402376 5.418269 6.337842 7.487263 20 C 2.514511 3.159752 4.326675 5.299845 6.527307 21 H 2.726639 3.122763 4.448404 5.260915 6.581762 22 H 4.658218 5.144537 6.220635 7.011022 8.199222 23 H 5.385563 6.069557 6.796686 7.747755 8.696294 24 H 4.666371 5.488285 5.859483 6.990882 7.712819 25 H 2.729773 3.650284 3.913044 5.221273 5.951088 26 H 1.102638 2.220811 2.807552 4.160223 5.103322 27 O 1.422267 2.400001 3.660641 4.729195 5.956445 28 H 1.920373 2.262571 3.609114 4.448619 5.752307 6 7 8 9 10 6 C 0.000000 7 C 1.378986 0.000000 8 C 2.390869 1.379070 0.000000 9 H 3.359308 2.113291 1.090942 0.000000 10 H 2.147981 1.094531 2.143632 2.419487 0.000000 11 H 1.094434 2.148466 3.383493 4.255054 2.477920 12 H 2.145707 3.376690 3.848039 4.937942 4.283192 13 H 3.373413 3.848808 3.386361 4.316239 4.943339 14 O 4.969087 4.742355 3.596971 3.976218 5.704806 15 C 5.976969 5.092814 3.769482 3.320854 5.631206 16 C 6.089328 5.035112 3.874639 3.193063 5.338456 17 C 7.104476 6.098894 5.050914 4.417861 6.341858 18 C 7.915316 7.053532 5.941821 5.455351 7.435755 19 C 7.828228 7.094183 5.872819 5.530557 7.648488 20 C 6.922950 6.205246 4.900097 4.611996 6.840197 21 H 7.161683 6.587985 5.269710 5.130832 7.334466 22 H 8.660487 8.024208 6.810246 6.547033 8.635384 23 H 8.800673 7.958309 6.915975 6.431320 8.293119 24 H 7.455092 6.386594 5.499327 4.792685 6.458960 25 H 5.629223 4.432398 3.392314 2.514172 4.558271 26 H 5.052634 4.023730 2.723622 2.104928 4.462123 27 O 6.317158 5.577925 4.236758 3.951215 6.224246 28 H 6.316944 5.771671 4.468293 4.407865 6.545383 11 12 13 14 15 11 H 0.000000 12 H 2.475887 0.000000 13 H 4.273586 2.447986 0.000000 14 O 6.040975 4.812122 2.486054 0.000000 15 C 7.022815 6.748388 4.969913 3.064985 0.000000 16 C 7.043662 7.193304 5.775334 4.251420 1.382867 17 C 8.009257 8.153852 6.755820 5.251071 2.401072 18 C 8.863091 8.669431 7.025400 5.332101 2.774643 19 C 8.845797 8.302243 6.377180 4.440931 2.397441 20 C 7.984626 7.365847 5.333740 3.204860 1.381688 21 H 8.245604 7.331022 5.091754 2.771981 2.153960 22 H 9.681009 8.934276 6.903957 4.950658 3.386402 23 H 9.708319 9.540271 7.955151 6.338096 3.869604 24 H 8.269206 8.684843 7.522915 6.214008 3.390879 25 H 6.515150 7.012054 5.893247 4.660176 2.152707 26 H 6.055556 6.134966 4.708242 3.240219 2.165970 27 O 7.382835 6.828119 4.832769 2.626705 2.416723 28 H 7.392570 6.517765 4.343178 2.034355 2.864295 16 17 18 19 20 16 C 0.000000 17 C 1.379426 0.000000 18 C 2.388407 1.379313 0.000000 19 C 2.751662 2.386416 1.380535 0.000000 20 C 2.381413 2.756835 2.392102 1.379461 0.000000 21 H 3.380359 3.850916 3.377011 2.136434 1.094220 22 H 3.846334 3.380876 2.149783 1.094711 2.144356 23 H 3.381013 2.146726 1.094976 2.152584 3.386861 24 H 2.146648 1.094826 2.148853 3.381225 3.851634 25 H 1.096498 2.140214 3.377388 3.848098 3.379704 26 H 2.640991 4.010709 4.793633 4.549703 3.404341 27 O 3.582152 4.718671 4.975067 4.214713 2.888362 28 H 4.169665 5.239113 5.326247 4.380051 3.024752 21 22 23 24 25 21 H 0.000000 22 H 2.452742 0.000000 23 H 4.280544 2.483756 0.000000 24 H 4.945718 4.288014 2.475287 0.000000 25 H 4.293596 4.942769 4.278337 2.460338 0.000000 26 H 3.762179 5.508509 5.867797 4.695751 2.406107 27 O 2.671965 4.889375 6.038840 5.656199 3.896594 28 H 2.489065 4.905493 6.370127 6.237686 4.582115 26 27 28 26 H 0.000000 27 O 2.010442 0.000000 28 H 2.720869 0.964581 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 -0.583939 0.804318 1.064641 2 6 0 0.535797 1.068152 0.037113 3 6 0 1.724407 0.273910 -0.054705 4 6 0 2.721060 0.646983 -0.945758 5 6 0 3.902231 -0.058839 -1.015389 6 6 0 4.101094 -1.164549 -0.212798 7 6 0 3.101548 -1.569695 0.646485 8 6 0 1.924011 -0.856323 0.726117 9 1 0 1.170066 -1.216113 1.427739 10 1 0 3.246421 -2.449490 1.281285 11 1 0 5.046915 -1.713655 -0.253920 12 1 0 4.694046 0.266793 -1.697294 13 1 0 2.596213 1.523621 -1.587204 14 8 0 0.343042 2.052740 -0.679615 15 6 0 -1.718552 0.055037 0.394233 16 6 0 -1.925695 -1.288314 0.648831 17 6 0 -2.953021 -1.972439 0.032883 18 6 0 -3.787318 -1.315248 -0.847205 19 6 0 -3.583954 0.024414 -1.111444 20 6 0 -2.558724 0.705711 -0.488828 21 1 0 -2.413971 1.766963 -0.712677 22 1 0 -4.234926 0.550334 -1.817161 23 1 0 -4.599330 -1.859807 -1.340220 24 1 0 -3.100734 -3.037466 0.239138 25 1 0 -1.268216 -1.823462 1.344278 26 1 0 -0.233466 0.260434 1.957484 27 8 0 -1.034585 2.060310 1.556825 28 1 0 -0.764342 2.708730 0.895814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0107348 0.3243809 0.2872049 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 1007.7336468667 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= 4.03D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010178 0.001082 -0.004211 Ang= 1.27 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) = -686.857586518 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0015 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= 1130869080 words. Actual scratch disk usage= 1114955096 words. GetIJB would need an additional 55111940 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 = 0.1045336131D+00 E2= -0.2891419307D+00 alpha-beta T2 = 0.5335165705D+00 E2= -0.1546686345D+01 beta-beta T2 = 0.1045336131D+00 E2= -0.2891419307D+00 ANorm= 0.1320069618D+01 E2 = -0.2124970206D+01 EUMP2 = -0.68898255672425D+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=6.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.21D-03 Max=2.23D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.74D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.34D-04 Max=9.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.09D-05 Max=2.94D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=1.50D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.09D-05 Max=2.87D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.19D-06 Max=6.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.26D-06 Max=2.69D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.12D-07 Max=8.00D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-07 Max=4.18D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.45D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.62D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.21D-09 Max=2.44D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.68D-09 Max=7.34D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.27D-10 Max=2.16D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=6.76D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.82D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=9.65D-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 0.002038404 -0.006244970 -0.006505015 2 6 -0.024704599 -0.001747488 -0.027338718 3 6 0.016919284 0.005383220 0.007120177 4 6 -0.017951158 -0.003197361 0.016501205 5 6 -0.002267256 -0.002526554 0.019458545 6 6 0.018386178 -0.000610846 0.011896463 7 6 0.018457635 0.000953268 -0.008078464 8 6 0.006985106 0.001989481 -0.021466378 9 1 -0.004181040 -0.000512972 0.002852727 10 1 -0.004572947 -0.000021128 0.001977258 11 1 -0.003791597 0.000774773 -0.002461662 12 1 -0.000410797 0.001188737 -0.004874465 13 1 0.001864748 0.000536616 -0.006552836 14 8 -0.007942815 -0.002204823 0.009670768 15 6 0.009411718 -0.012723603 0.006763549 16 6 0.020994884 -0.007990234 -0.000790811 17 6 0.015813465 0.012026496 -0.007735360 18 6 -0.003472527 0.021460710 -0.007031463 19 6 -0.018117094 0.007216744 0.001250209 20 6 -0.020169755 -0.010391825 0.010090195 21 1 0.005125813 0.000811617 -0.001880510 22 1 0.004298512 -0.002044723 -0.000753192 23 1 0.000437534 -0.004675775 0.001508737 24 1 -0.003639889 -0.002868533 0.001297309 25 1 -0.004552971 0.000694932 -0.000088139 26 1 -0.001997417 0.005377112 0.004021490 27 8 0.006377834 -0.001916704 -0.008272506 28 1 -0.009339255 0.001263831 0.009420884 ------------------------------------------------------------------- Cartesian Forces: Max 0.027338718 RMS 0.009606003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033637229 RMS 0.006238442 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= -4.78D-02 DEPred=-5.13D-02 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3106D-01 Trust test= 9.33D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00591 0.01291 0.01536 0.01902 Eigenvalues --- 0.02573 0.02718 0.02787 0.02801 0.02802 Eigenvalues --- 0.02814 0.02823 0.02828 0.02836 0.02837 Eigenvalues --- 0.02845 0.02847 0.02851 0.02852 0.02854 Eigenvalues --- 0.02859 0.02861 0.02861 0.05657 0.06430 Eigenvalues --- 0.08381 0.15919 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.17949 0.19812 0.21995 Eigenvalues --- 0.21998 0.22000 0.22003 0.23437 0.23496 Eigenvalues --- 0.24768 0.24998 0.24999 0.25020 0.28892 Eigenvalues --- 0.31032 0.32098 0.33028 0.33130 0.33141 Eigenvalues --- 0.33149 0.33154 0.33177 0.33187 0.33200 Eigenvalues --- 0.33286 0.33716 0.43767 0.50086 0.50167 Eigenvalues --- 0.50215 0.50268 0.52391 0.55667 0.55885 Eigenvalues --- 0.56233 0.56485 0.56578 0.56695 0.56820 Eigenvalues --- 0.59228 0.62621 0.98530 RFO step: Lambda=-9.04283825D-03 EMin= 2.89172024D-03 Quartic linear search produced a step of 0.50757. Iteration 1 RMS(Cart)= 0.21430091 RMS(Int)= 0.01905898 Iteration 2 RMS(Cart)= 0.10341164 RMS(Int)= 0.00130367 Iteration 3 RMS(Cart)= 0.00294526 RMS(Int)= 0.00043682 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00043682 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91486 -0.00128 0.00614 -0.01500 -0.00886 2.90600 R2 2.86480 -0.00057 0.00266 -0.00636 -0.00370 2.86110 R3 2.08368 -0.00518 -0.01160 -0.00748 -0.01909 2.06460 R4 2.68769 0.00215 0.01006 -0.00642 0.00363 2.69133 R5 2.70702 0.03364 0.06624 0.00559 0.07183 2.77885 R6 2.33002 0.01129 0.01816 -0.00690 0.01126 2.34128 R7 2.62289 0.01648 0.03762 -0.00688 0.03074 2.65363 R8 2.62322 0.01645 0.03946 -0.00954 0.02992 2.65314 R9 2.60357 0.01483 0.03266 -0.00523 0.02742 2.63099 R10 2.06624 -0.00459 -0.01058 -0.00560 -0.01618 2.05006 R11 2.60912 0.01844 0.03751 -0.00242 0.03509 2.64421 R12 2.06837 -0.00492 -0.00994 -0.00795 -0.01788 2.05048 R13 2.60591 0.01789 0.03581 -0.00138 0.03443 2.64034 R14 2.06818 -0.00455 -0.00873 -0.00791 -0.01664 2.05154 R15 2.60606 0.01658 0.03584 -0.00492 0.03092 2.63699 R16 2.06836 -0.00497 -0.00989 -0.00823 -0.01812 2.05024 R17 2.06158 -0.00343 -0.00844 -0.00323 -0.01167 2.04992 R18 2.61324 0.01655 0.03520 -0.00362 0.03158 2.64482 R19 2.61101 0.01697 0.03323 0.00020 0.03342 2.64443 R20 2.60674 0.01722 0.03588 -0.00333 0.03256 2.63930 R21 2.07208 -0.00447 -0.00826 -0.00828 -0.01655 2.05554 R22 2.60652 0.01736 0.03549 -0.00238 0.03312 2.63965 R23 2.06892 -0.00477 -0.00932 -0.00814 -0.01745 2.05147 R24 2.60883 0.01760 0.03660 -0.00332 0.03328 2.64212 R25 2.06920 -0.00491 -0.00943 -0.00861 -0.01804 2.05116 R26 2.60680 0.01623 0.03471 -0.00431 0.03039 2.63719 R27 2.06870 -0.00480 -0.00985 -0.00754 -0.01739 2.05132 R28 2.06778 -0.00502 -0.00986 -0.00847 -0.01833 2.04944 R29 1.82279 0.01301 0.02087 0.00439 0.02525 1.84805 A1 1.91056 -0.00312 -0.00662 -0.02472 -0.03259 1.87797 A2 1.97473 -0.00056 -0.00167 -0.02996 -0.03391 1.94082 A3 1.88545 -0.00006 -0.00103 0.01263 0.01213 1.89759 A4 1.93070 -0.00195 -0.01076 -0.02707 -0.04036 1.89033 A5 1.93089 0.00365 0.01172 0.02375 0.03573 1.96662 A6 1.82977 0.00251 0.01014 0.05077 0.06148 1.89125 A7 2.15341 -0.00579 -0.00862 -0.02068 -0.02996 2.12345 A8 1.99361 0.00936 0.00883 0.04238 0.05053 2.04414 A9 2.13554 -0.00354 -0.00004 -0.01966 -0.02033 2.11521 A10 2.08051 -0.00391 -0.00446 -0.01611 -0.02057 2.05994 A11 2.13494 0.00106 0.00686 -0.00330 0.00357 2.13850 A12 2.06770 0.00285 -0.00238 0.01945 0.01704 2.08474 A13 2.10639 -0.00101 0.00168 -0.00944 -0.00788 2.09851 A14 2.10613 -0.00472 -0.01399 -0.02203 -0.03608 2.07005 A15 2.07029 0.00574 0.01238 0.03200 0.04432 2.11461 A16 2.09945 -0.00029 0.00029 -0.00190 -0.00169 2.09776 A17 2.09356 -0.00070 -0.00253 -0.00291 -0.00547 2.08809 A18 2.09003 0.00100 0.00227 0.00506 0.00730 2.09733 A19 2.08646 0.00042 0.00004 0.00413 0.00414 2.09060 A20 2.09952 -0.00031 -0.00009 -0.00281 -0.00289 2.09664 A21 2.09719 -0.00011 0.00005 -0.00131 -0.00125 2.09595 A22 2.09777 -0.00006 -0.00042 0.00184 0.00135 2.09912 A23 2.09626 0.00021 0.00021 0.00079 0.00095 2.09722 A24 2.08901 -0.00014 0.00025 -0.00237 -0.00216 2.08685 A25 2.10769 -0.00189 0.00090 -0.01302 -0.01218 2.09552 A26 2.13047 -0.00293 -0.00988 -0.01394 -0.02384 2.10663 A27 2.04501 0.00482 0.00899 0.02703 0.03599 2.08100 A28 2.10694 0.00038 0.00182 -0.00034 0.00148 2.10842 A29 2.10016 -0.00219 -0.00500 -0.00560 -0.01060 2.08956 A30 2.07608 0.00181 0.00317 0.00593 0.00911 2.08518 A31 2.10729 -0.00087 -0.00065 -0.00439 -0.00505 2.10224 A32 2.09562 -0.00039 -0.00196 -0.00175 -0.00377 2.09185 A33 2.08027 0.00126 0.00262 0.00619 0.00875 2.08903 A34 2.09333 -0.00013 -0.00085 0.00100 0.00016 2.09349 A35 2.09302 -0.00001 0.00042 -0.00113 -0.00077 2.09225 A36 2.09681 0.00014 0.00043 0.00021 0.00059 2.09740 A37 2.08907 -0.00011 -0.00091 0.00110 0.00019 2.08926 A38 2.09311 0.00047 0.00119 0.00209 0.00323 2.09635 A39 2.10095 -0.00035 -0.00026 -0.00306 -0.00337 2.09758 A40 2.09712 0.00072 0.00255 0.00117 0.00372 2.10084 A41 2.09669 -0.00030 -0.00079 -0.00077 -0.00156 2.09513 A42 2.08937 -0.00042 -0.00176 -0.00039 -0.00216 2.08721 A43 2.10344 -0.00142 -0.00331 -0.00473 -0.00808 2.09536 A44 2.10255 -0.00164 -0.00450 -0.00938 -0.01391 2.08864 A45 2.07715 0.00306 0.00783 0.01423 0.02203 2.09918 A46 1.84183 -0.00113 0.00862 -0.02272 -0.01410 1.82772 D1 -1.74346 0.00547 0.02273 0.31960 0.34226 -1.40120 D2 1.43531 0.00448 0.01797 0.25879 0.27566 1.71097 D3 0.41848 0.00019 0.00217 0.24446 0.24781 0.66628 D4 -2.68593 -0.00080 -0.00259 0.18365 0.18121 -2.50472 D5 2.43598 0.00290 0.01300 0.29770 0.31114 2.74712 D6 -0.66842 0.00191 0.00824 0.23689 0.24454 -0.42389 D7 1.85504 -0.00134 -0.00512 -0.01534 -0.01959 1.83546 D8 -1.28020 -0.00133 -0.00544 -0.01350 -0.01805 -1.29826 D9 -0.33253 0.00295 0.00985 0.05948 0.06829 -0.26424 D10 2.81541 0.00297 0.00952 0.06132 0.06983 2.88524 D11 -2.35231 -0.00114 -0.00327 -0.00072 -0.00385 -2.35616 D12 0.79563 -0.00112 -0.00360 0.00113 -0.00232 0.79331 D13 0.35917 0.00087 0.00513 0.08242 0.08750 0.44667 D14 -1.73180 0.00256 0.00692 0.09074 0.09828 -1.63352 D15 2.46959 0.00154 0.00807 0.08117 0.08867 2.55826 D16 -3.05967 -0.00053 -0.00130 -0.02976 -0.03019 -3.08986 D17 0.07268 -0.00028 0.00004 -0.02351 -0.02283 0.04986 D18 0.04178 0.00080 0.00404 0.03716 0.04056 0.08234 D19 -3.10905 0.00105 0.00537 0.04341 0.04792 -3.06113 D20 3.08932 0.00096 0.00387 0.03036 0.03399 3.12331 D21 -0.02242 0.00021 0.00114 0.00849 0.01008 -0.01235 D22 -0.04339 0.00073 0.00253 0.02446 0.02692 -0.01647 D23 3.12805 -0.00003 -0.00021 0.00259 0.00301 3.13106 D24 -3.09992 -0.00084 -0.00347 -0.02611 -0.02938 -3.12930 D25 0.03540 -0.00033 -0.00114 -0.01168 -0.01305 0.02236 D26 0.03250 -0.00062 -0.00216 -0.02008 -0.02211 0.01039 D27 -3.11537 -0.00012 0.00017 -0.00566 -0.00577 -3.12114 D28 0.01964 -0.00029 -0.00083 -0.00930 -0.01002 0.00962 D29 -3.10407 -0.00081 -0.00288 -0.02610 -0.02894 -3.13301 D30 3.13199 0.00027 0.00134 0.01124 0.01313 -3.13806 D31 0.00828 -0.00024 -0.00071 -0.00557 -0.00578 0.00250 D32 0.01585 -0.00038 -0.00120 -0.01144 -0.01246 0.00340 D33 -3.12064 -0.00044 -0.00162 -0.01434 -0.01601 -3.13664 D34 3.13960 0.00012 0.00079 0.00525 0.00642 -3.13716 D35 0.00311 0.00006 0.00037 0.00236 0.00287 0.00599 D36 -0.02670 0.00050 0.00161 0.01574 0.01723 -0.00948 D37 3.13339 0.00000 -0.00037 -0.00029 -0.00091 3.13248 D38 3.10979 0.00056 0.00203 0.01862 0.02077 3.13056 D39 -0.01330 0.00007 0.00005 0.00260 0.00264 -0.01066 D40 0.00225 0.00004 0.00006 0.00036 0.00028 0.00253 D41 -3.13337 -0.00042 -0.00205 -0.01325 -0.01561 3.13421 D42 3.12543 0.00053 0.00203 0.01635 0.01833 -3.13943 D43 -0.01020 0.00008 -0.00008 0.00274 0.00245 -0.00775 D44 -3.13473 0.00001 -0.00052 0.00152 0.00106 -3.13367 D45 0.00328 0.00047 0.00123 0.01644 0.01764 0.02091 D46 0.00060 -0.00002 -0.00023 -0.00034 -0.00055 0.00006 D47 3.13861 0.00044 0.00152 0.01458 0.01604 -3.12854 D48 3.13000 0.00016 0.00098 0.00375 0.00467 3.13467 D49 -0.00026 -0.00025 -0.00058 -0.00864 -0.00910 -0.00937 D50 -0.00535 0.00017 0.00066 0.00559 0.00621 0.00086 D51 -3.13562 -0.00023 -0.00090 -0.00680 -0.00756 3.14000 D52 -0.00078 -0.00002 0.00008 -0.00105 -0.00098 -0.00176 D53 3.13447 0.00043 0.00173 0.01371 0.01546 -3.13326 D54 -3.13882 -0.00048 -0.00163 -0.01582 -0.01751 3.12686 D55 -0.00357 -0.00002 0.00001 -0.00105 -0.00107 -0.00464 D56 0.00565 -0.00009 -0.00035 -0.00275 -0.00311 0.00254 D57 3.13573 0.00031 0.00113 0.01024 0.01143 -3.13602 D58 -3.12958 -0.00054 -0.00200 -0.01754 -0.01959 3.13401 D59 0.00050 -0.00014 -0.00052 -0.00455 -0.00505 -0.00455 D60 -0.01039 0.00023 0.00075 0.00795 0.00875 -0.00163 D61 3.12975 0.00037 0.00141 0.01216 0.01363 -3.13980 D62 -3.14042 -0.00017 -0.00075 -0.00513 -0.00585 3.13692 D63 -0.00028 -0.00003 -0.00009 -0.00093 -0.00097 -0.00125 D64 0.01030 -0.00028 -0.00092 -0.00946 -0.01037 -0.00007 D65 3.14073 0.00008 0.00052 0.00260 0.00325 -3.13920 D66 -3.12984 -0.00042 -0.00158 -0.01365 -0.01523 3.13812 D67 0.00059 -0.00006 -0.00014 -0.00159 -0.00160 -0.00102 Item Value Threshold Converged? Maximum Force 0.033637 0.000450 NO RMS Force 0.006238 0.000300 NO Maximum Displacement 1.219073 0.001800 NO RMS Displacement 0.312446 0.001200 NO Predicted change in Energy=-9.142410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223817 -0.264577 -0.096238 2 6 0 -0.199559 -0.335675 1.439715 3 6 0 1.031992 -0.089254 2.204531 4 6 0 0.982519 -0.236250 3.600180 5 6 0 2.126910 -0.035512 4.367297 6 6 0 3.331335 0.325374 3.753261 7 6 0 3.381858 0.488037 2.366476 8 6 0 2.239750 0.281076 1.591885 9 1 0 2.296288 0.418790 0.517380 10 1 0 4.310421 0.776000 1.884867 11 1 0 4.224152 0.477149 4.351956 12 1 0 2.079598 -0.159500 5.444220 13 1 0 0.039861 -0.513146 4.060188 14 8 0 -1.271816 -0.578674 2.010871 15 6 0 -0.313646 1.195779 -0.485554 16 6 0 0.802782 1.873327 -0.988886 17 6 0 0.714086 3.223030 -1.336860 18 6 0 -0.495870 3.904271 -1.184937 19 6 0 -1.612269 3.229775 -0.681425 20 6 0 -1.523896 1.881437 -0.332552 21 1 0 -2.391427 1.359169 0.055789 22 1 0 -2.555683 3.753418 -0.562681 23 1 0 -0.569160 4.951866 -1.459398 24 1 0 1.583789 3.737466 -1.733695 25 1 0 1.743314 1.343314 -1.121814 26 1 0 0.691666 -0.678491 -0.525431 27 8 0 -1.327610 -1.028585 -0.571891 28 1 0 -1.967902 -1.026965 0.167298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537790 0.000000 3 C 2.627039 1.470505 0.000000 4 C 3.888388 2.464712 1.404241 0.000000 5 C 5.049904 3.751439 2.424725 1.392262 0.000000 6 C 5.273120 4.272785 2.803116 2.419874 1.399255 7 C 4.430833 3.789979 2.425152 2.793465 2.419149 8 C 3.035896 2.520668 1.403980 2.425182 2.795688 9 H 2.682246 2.765714 2.168647 3.414487 3.880327 10 H 5.056371 4.666251 3.405722 3.878386 3.404222 11 H 6.334115 5.358269 3.888718 3.403276 2.159046 12 H 6.001120 4.611036 3.405583 2.147081 1.085069 13 H 4.172193 2.637366 2.146502 1.084843 2.162921 14 O 2.374209 1.238952 2.363170 2.779422 4.171224 15 C 1.514026 2.462728 3.270873 4.519289 5.569789 16 C 2.534040 3.432562 3.755286 5.053924 5.838294 17 C 3.818666 4.605268 4.859397 6.034322 6.719492 18 C 4.317241 4.995372 5.456290 6.498223 7.295763 19 C 3.805357 4.382627 5.131940 6.089204 7.080477 20 C 2.520204 3.132153 4.105238 5.121826 6.252332 21 H 2.712600 3.097100 4.293579 5.146998 6.399188 22 H 4.668989 5.126557 5.940960 6.765038 7.783788 23 H 5.402661 6.041486 6.434357 7.411045 8.129767 24 H 4.686688 5.462722 5.518866 6.678486 7.193917 25 H 2.739839 3.627008 3.690908 5.036970 5.672622 26 H 1.092538 2.184858 2.813488 4.159428 5.139273 27 O 1.424189 2.408149 3.762790 4.834322 6.108640 28 H 1.921593 2.285599 3.745529 4.595095 5.948988 6 7 8 9 10 6 C 0.000000 7 C 1.397207 0.000000 8 C 2.421790 1.395433 0.000000 9 H 3.398672 2.145323 1.084768 0.000000 10 H 2.156982 1.084941 2.149061 2.460559 0.000000 11 H 1.085630 2.156782 3.405038 4.292322 2.486620 12 H 2.159002 3.404071 3.880753 4.965393 4.303571 13 H 3.410443 3.878141 3.400415 4.302494 4.963024 14 O 5.004221 4.787590 3.639481 3.994599 5.745641 15 C 5.657830 4.721411 3.416470 2.901955 5.213166 16 C 5.592647 4.452990 3.355670 2.571979 4.665417 17 C 6.415274 5.320892 4.422702 3.715553 5.413050 18 C 7.200125 6.270563 5.321832 4.779394 6.504630 19 C 7.248531 6.461280 5.357314 4.961410 6.905442 20 C 6.533641 5.769986 4.519917 4.177982 6.338627 21 H 6.891301 6.279249 4.996967 4.803337 6.971397 22 H 8.064479 7.382213 6.300436 5.985642 7.873938 23 H 7.986871 7.083334 6.246326 5.715525 7.241014 24 H 6.693503 5.532019 4.841115 4.072911 5.412836 25 H 5.227272 3.947720 2.956173 1.961500 3.993998 26 H 5.126675 4.118379 2.792912 2.205967 4.584808 27 O 6.499686 5.754410 4.373008 4.051425 6.409335 28 H 6.539867 5.979260 4.630849 4.516202 6.754114 11 12 13 14 15 11 H 0.000000 12 H 2.489473 0.000000 13 H 4.309768 2.490209 0.000000 14 O 6.066391 4.816178 2.434028 0.000000 15 C 6.671547 6.536560 4.869206 3.209192 0.000000 16 C 6.494588 6.866404 5.636529 4.394862 1.399580 17 C 7.226552 7.699947 6.598615 5.440962 2.427077 18 C 8.042447 8.191031 6.878366 5.559863 2.803261 19 C 8.183867 7.914581 6.262738 4.676393 2.421142 20 C 7.546966 7.107861 5.241711 3.406952 1.399373 21 H 7.937310 7.164608 5.044991 2.971718 2.153351 22 H 8.991872 8.536956 6.805244 5.199856 3.402087 23 H 8.761893 8.988989 7.791220 6.566838 3.888682 24 H 7.391639 8.182581 7.349864 6.387904 3.408560 25 H 6.071816 6.744208 5.762061 4.753815 2.158165 26 H 6.132116 6.150808 4.634662 3.209058 2.127236 27 O 7.571893 6.968355 4.857140 2.622249 2.446094 28 H 7.623336 6.706762 4.410183 2.020955 2.846642 16 17 18 19 20 16 C 0.000000 17 C 1.396657 0.000000 18 C 2.418608 1.396841 0.000000 19 C 2.786925 2.416934 1.398147 0.000000 20 C 2.417493 2.795903 2.423892 1.395542 0.000000 21 H 3.399805 3.880420 3.407357 2.156325 1.084519 22 H 3.872426 3.401773 2.157033 1.085510 2.149850 23 H 3.403088 2.156527 1.085429 2.158452 3.407174 24 H 2.154002 1.085590 2.157299 3.402912 3.881463 25 H 1.087743 2.153808 3.402416 3.874611 3.403994 26 H 2.595942 3.985071 4.779843 4.539493 3.391040 27 O 3.624024 4.778068 5.039909 4.269269 2.926438 28 H 4.174343 5.245761 5.320949 4.355070 2.984257 21 22 23 24 25 21 H 0.000000 22 H 2.478288 0.000000 23 H 4.303942 2.487298 0.000000 24 H 4.965973 4.301948 2.487006 0.000000 25 H 4.299195 4.960102 4.299203 2.476249 0.000000 26 H 3.741034 5.494405 5.844904 4.664382 2.355701 27 O 2.688319 4.937185 6.093333 5.704496 3.919042 28 H 2.425993 4.871387 6.352089 6.239237 4.588371 26 27 28 26 H 0.000000 27 O 2.049927 0.000000 28 H 2.770308 0.977945 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 -0.674174 1.145652 1.014665 2 6 0 0.513395 1.328377 0.054932 3 6 0 1.618243 0.359482 0.000714 4 6 0 2.694833 0.633783 -0.858126 5 6 0 3.775401 -0.241253 -0.929380 6 6 0 3.790145 -1.405851 -0.153872 7 6 0 2.714140 -1.690997 0.690574 8 6 0 1.631790 -0.813950 0.771450 9 1 0 0.802195 -1.055364 1.427356 10 1 0 2.715303 -2.596472 1.288246 11 1 0 4.635357 -2.085120 -0.206809 12 1 0 4.605824 -0.015737 -1.590376 13 1 0 2.665623 1.539370 -1.454735 14 8 0 0.485714 2.312766 -0.696876 15 6 0 -1.623255 0.148769 0.383994 16 6 0 -1.704318 -1.164456 0.861165 17 6 0 -2.575594 -2.080634 0.267745 18 6 0 -3.374681 -1.686864 -0.808159 19 6 0 -3.294749 -0.375778 -1.287199 20 6 0 -2.423542 0.539760 -0.695316 21 1 0 -2.364394 1.556984 -1.066719 22 1 0 -3.914434 -0.063453 -2.121931 23 1 0 -4.056503 -2.395252 -1.268007 24 1 0 -2.636666 -3.094740 0.650319 25 1 0 -1.094031 -1.471668 1.707543 26 1 0 -0.346430 0.745925 1.977184 27 8 0 -1.280240 2.414794 1.238890 28 1 0 -1.061446 2.938804 0.442699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8626770 0.3729575 0.3061992 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 1011.4827573692 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= 4.44D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 0.053750 0.014159 -0.006264 Ang= 6.41 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) = -686.859078993 A.U. after 17 cycles NFock= 17 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 **** Warning!!: The largest alpha MO coefficient is 0.10771759D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1150268120 words. Actual scratch disk usage= 1134283992 words. GetIJB would need an additional 55134644 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 = 0.1058737702D+00 E2= -0.2898310466D+00 alpha-beta T2 = 0.5402456039D+00 E2= -0.1551854000D+01 beta-beta T2 = 0.1058737702D+00 E2= -0.2898310466D+00 ANorm= 0.1323628779D+01 E2 = -0.2131516094D+01 EUMP2 = -0.68899059508703D+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=3.65D-03 Max=7.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=1.84D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.91D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.43D-04 Max=8.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.58D-05 Max=2.70D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.61D-05 Max=1.40D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.88D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.60D-06 Max=6.30D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.47D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.79D-07 Max=9.10D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.97D-07 Max=4.47D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.87D-08 Max=1.84D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-08 Max=7.25D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.36D-09 Max=3.17D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.04D-09 Max=1.06D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-09 Max=1.96D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.11D-10 Max=7.02D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.09D-10 Max=2.74D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.60D-11 Max=7.44D-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 -0.005732928 -0.001794512 0.001848281 2 6 -0.009888691 -0.001825353 -0.003244980 3 6 0.007980603 0.003339504 0.003827403 4 6 0.001142846 0.000008226 -0.000120125 5 6 -0.000073824 0.000273433 -0.002091657 6 6 -0.001751629 -0.000215235 -0.001197113 7 6 -0.002095436 -0.000820910 0.001054757 8 6 0.000667659 -0.001057217 0.000391127 9 1 0.000775140 -0.001500597 0.003072010 10 1 0.001512777 0.000373608 -0.000434963 11 1 0.000969679 0.000381834 0.000682609 12 1 0.000284855 -0.000113751 0.001506979 13 1 -0.000946726 -0.000379463 0.000321170 14 8 0.001485316 -0.000263253 -0.002823518 15 6 0.001066908 0.002061714 -0.000477990 16 6 -0.002299881 0.002384669 -0.000811907 17 6 -0.001455293 -0.001038849 0.000446702 18 6 0.000219604 -0.002016902 0.000713848 19 6 0.000776098 -0.001053422 -0.000166544 20 6 0.002548763 0.002119482 -0.000132578 21 1 -0.001669734 -0.000802620 0.000402384 22 1 -0.001153952 0.000868751 0.000066598 23 1 -0.000160160 0.001218230 -0.000220188 24 1 0.001048371 0.000704074 -0.000516133 25 1 -0.000613144 0.000544982 -0.003166509 26 1 0.000162672 -0.004815616 -0.000365056 27 8 0.006537705 0.004385578 -0.001524644 28 1 0.000662404 -0.000966383 0.002960036 ------------------------------------------------------------------- Cartesian Forces: Max 0.009888691 RMS 0.002300837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012228950 RMS 0.002501350 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 DE= -8.04D-03 DEPred=-9.14D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 8.4853D-01 2.1958D+00 Trust test= 8.79D-01 RLast= 7.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00599 0.01262 0.01604 0.01913 Eigenvalues --- 0.02581 0.02719 0.02742 0.02797 0.02804 Eigenvalues --- 0.02815 0.02816 0.02829 0.02836 0.02838 Eigenvalues --- 0.02845 0.02850 0.02851 0.02852 0.02856 Eigenvalues --- 0.02859 0.02861 0.02865 0.06199 0.07010 Eigenvalues --- 0.07829 0.15024 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16107 0.17672 0.20260 0.21949 Eigenvalues --- 0.22000 0.22000 0.22011 0.22663 0.23512 Eigenvalues --- 0.23880 0.25000 0.25020 0.27362 0.29006 Eigenvalues --- 0.30985 0.32200 0.32788 0.33140 0.33149 Eigenvalues --- 0.33154 0.33169 0.33185 0.33196 0.33258 Eigenvalues --- 0.33284 0.34018 0.41941 0.45661 0.50269 Eigenvalues --- 0.50326 0.50393 0.50429 0.55624 0.55875 Eigenvalues --- 0.56167 0.56471 0.56579 0.56690 0.56813 Eigenvalues --- 0.57493 0.59479 0.98458 RFO step: Lambda=-6.10855566D-03 EMin= 4.01957555D-03 Quartic linear search produced a step of -0.14635. Iteration 1 RMS(Cart)= 0.19351933 RMS(Int)= 0.00902157 Iteration 2 RMS(Cart)= 0.01993038 RMS(Int)= 0.00013609 Iteration 3 RMS(Cart)= 0.00023659 RMS(Int)= 0.00010098 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90600 0.00103 0.00130 -0.00172 -0.00042 2.90558 R2 2.86110 0.00591 0.00054 0.01390 0.01445 2.87554 R3 2.06460 0.00210 0.00279 -0.00422 -0.00142 2.06317 R4 2.69133 -0.00789 -0.00053 -0.01331 -0.01384 2.67749 R5 2.77885 0.01079 -0.01051 0.05428 0.04377 2.82262 R6 2.34128 -0.00254 -0.00165 0.00376 0.00212 2.34340 R7 2.65363 0.00044 -0.00450 0.01658 0.01208 2.66571 R8 2.65314 -0.00083 -0.00438 0.01422 0.00983 2.66297 R9 2.63099 -0.00072 -0.00401 0.01309 0.00908 2.64007 R10 2.05006 0.00106 0.00237 -0.00555 -0.00319 2.04687 R11 2.64421 -0.00141 -0.00514 0.01596 0.01083 2.65504 R12 2.05048 0.00150 0.00262 -0.00533 -0.00271 2.04777 R13 2.64034 -0.00132 -0.00504 0.01573 0.01070 2.65104 R14 2.05154 0.00123 0.00243 -0.00539 -0.00296 2.04858 R15 2.63699 -0.00051 -0.00453 0.01516 0.01064 2.64762 R16 2.05024 0.00159 0.00265 -0.00523 -0.00257 2.04767 R17 2.04992 -0.00319 0.00171 -0.01381 -0.01211 2.03781 R18 2.64482 0.00085 -0.00462 0.01769 0.01310 2.65792 R19 2.64443 0.00068 -0.00489 0.01833 0.01344 2.65787 R20 2.63930 -0.00042 -0.00477 0.01623 0.01149 2.65079 R21 2.05554 -0.00041 0.00242 -0.00946 -0.00703 2.04850 R22 2.63965 -0.00093 -0.00485 0.01563 0.01078 2.65043 R23 2.05147 0.00136 0.00255 -0.00546 -0.00290 2.04856 R24 2.64212 -0.00130 -0.00487 0.01511 0.01021 2.65232 R25 2.05116 0.00124 0.00264 -0.00606 -0.00342 2.04775 R26 2.63719 -0.00089 -0.00445 0.01429 0.00982 2.64701 R27 2.05132 0.00143 0.00254 -0.00524 -0.00270 2.04862 R28 2.04944 0.00187 0.00268 -0.00464 -0.00195 2.04749 R29 1.84805 0.00180 -0.00370 0.01560 0.01191 1.85995 A1 1.87797 0.00321 0.00477 -0.00291 0.00155 1.87952 A2 1.94082 0.00173 0.00496 0.01112 0.01604 1.95686 A3 1.89759 -0.00404 -0.00178 -0.02844 -0.03044 1.86715 A4 1.89033 0.00294 0.00591 0.02429 0.03035 1.92069 A5 1.96662 -0.00239 -0.00523 -0.00624 -0.01170 1.95493 A6 1.89125 -0.00136 -0.00900 0.00267 -0.00622 1.88502 A7 2.12345 0.01223 0.00438 0.02519 0.02967 2.15312 A8 2.04414 -0.00832 -0.00739 -0.00189 -0.00919 2.03495 A9 2.11521 -0.00389 0.00298 -0.02350 -0.02043 2.09478 A10 2.05994 -0.00504 0.00301 -0.02736 -0.02436 2.03558 A11 2.13850 0.00647 -0.00052 0.02301 0.02247 2.16097 A12 2.08474 -0.00143 -0.00249 0.00432 0.00174 2.08648 A13 2.09851 0.00085 0.00115 -0.00073 0.00037 2.09888 A14 2.07005 -0.00056 0.00528 -0.02035 -0.01506 2.05499 A15 2.11461 -0.00029 -0.00649 0.02116 0.01468 2.12929 A16 2.09776 -0.00015 0.00025 -0.00163 -0.00141 2.09635 A17 2.08809 0.00044 0.00080 -0.00050 0.00032 2.08841 A18 2.09733 -0.00029 -0.00107 0.00213 0.00108 2.09841 A19 2.09060 -0.00013 -0.00061 0.00121 0.00057 2.09117 A20 2.09664 0.00008 0.00042 -0.00092 -0.00049 2.09615 A21 2.09595 0.00004 0.00018 -0.00029 -0.00010 2.09585 A22 2.09912 0.00039 -0.00020 0.00177 0.00154 2.10066 A23 2.09722 -0.00051 -0.00014 -0.00170 -0.00182 2.09539 A24 2.08685 0.00012 0.00032 -0.00006 0.00027 2.08712 A25 2.09552 0.00048 0.00178 -0.00449 -0.00275 2.09277 A26 2.10663 0.00042 0.00349 -0.00931 -0.00580 2.10083 A27 2.08100 -0.00090 -0.00527 0.01383 0.00859 2.08958 A28 2.10842 0.00773 -0.00022 0.02626 0.02590 2.13432 A29 2.08956 -0.00527 0.00155 -0.02293 -0.02150 2.06805 A30 2.08518 -0.00246 -0.00133 -0.00314 -0.00453 2.08066 A31 2.10224 0.00063 0.00074 -0.00001 0.00062 2.10286 A32 2.09185 0.00102 0.00055 0.00354 0.00387 2.09572 A33 2.08903 -0.00166 -0.00128 -0.00395 -0.00546 2.08357 A34 2.09349 0.00047 -0.00002 0.00162 0.00163 2.09512 A35 2.09225 -0.00016 0.00011 -0.00080 -0.00073 2.09153 A36 2.09740 -0.00032 -0.00009 -0.00094 -0.00106 2.09634 A37 2.08926 -0.00007 -0.00003 -0.00086 -0.00093 2.08833 A38 2.09635 0.00014 -0.00047 0.00259 0.00209 2.09844 A39 2.09758 -0.00007 0.00049 -0.00178 -0.00131 2.09627 A40 2.10084 -0.00037 -0.00054 -0.00018 -0.00076 2.10008 A41 2.09513 -0.00004 0.00023 -0.00093 -0.00069 2.09445 A42 2.08721 0.00041 0.00032 0.00110 0.00143 2.08864 A43 2.09536 0.00180 0.00118 0.00260 0.00378 2.09914 A44 2.08864 -0.00070 0.00204 -0.00924 -0.00719 2.08145 A45 2.09918 -0.00110 -0.00322 0.00663 0.00341 2.10259 A46 1.82772 -0.00275 0.00206 -0.02172 -0.01966 1.80806 D1 -1.40120 -0.00479 -0.05009 -0.02276 -0.07285 -1.47405 D2 1.71097 -0.00427 -0.04034 -0.03080 -0.07098 1.63999 D3 0.66628 0.00174 -0.03627 0.01132 -0.02501 0.64127 D4 -2.50472 0.00226 -0.02652 0.00328 -0.02314 -2.52786 D5 2.74712 -0.00145 -0.04553 0.00331 -0.04241 2.70471 D6 -0.42389 -0.00093 -0.03579 -0.00473 -0.04054 -0.46443 D7 1.83546 0.00622 0.00287 0.22057 0.22346 2.05892 D8 -1.29826 0.00540 0.00264 0.19368 0.19628 -1.10197 D9 -0.26424 0.00068 -0.00999 0.19534 0.18537 -0.07886 D10 2.88524 -0.00014 -0.01022 0.16845 0.15819 3.04343 D11 -2.35616 0.00189 0.00056 0.17955 0.18016 -2.17600 D12 0.79331 0.00107 0.00034 0.15266 0.15298 0.94629 D13 0.44667 -0.00098 -0.01281 -0.01725 -0.02994 0.41673 D14 -1.63352 -0.00081 -0.01438 0.00926 -0.00540 -1.63893 D15 2.55826 -0.00208 -0.01298 -0.01901 -0.03182 2.52645 D16 -3.08986 -0.00128 0.00442 -0.04294 -0.03866 -3.12852 D17 0.04986 -0.00205 0.00334 -0.05921 -0.05597 -0.00611 D18 0.08234 -0.00177 -0.00594 -0.03498 -0.04082 0.04152 D19 -3.06113 -0.00253 -0.00701 -0.05125 -0.05813 -3.11926 D20 3.12331 -0.00004 -0.00497 0.01459 0.00986 3.13317 D21 -0.01235 -0.00028 -0.00147 -0.00258 -0.00382 -0.01617 D22 -0.01647 0.00070 -0.00394 0.03032 0.02637 0.00990 D23 3.13106 0.00045 -0.00044 0.01314 0.01268 -3.13944 D24 -3.12930 0.00019 0.00430 -0.00873 -0.00420 -3.13350 D25 0.02236 -0.00026 0.00191 -0.01262 -0.01047 0.01188 D26 0.01039 -0.00059 0.00324 -0.02525 -0.02201 -0.01163 D27 -3.12114 -0.00105 0.00085 -0.02914 -0.02828 3.13376 D28 0.00962 -0.00028 0.00147 -0.01201 -0.01050 -0.00089 D29 -3.13301 -0.00026 0.00423 -0.02018 -0.01597 3.13421 D30 -3.13806 -0.00003 -0.00192 0.00547 0.00367 -3.13439 D31 0.00250 0.00000 0.00085 -0.00271 -0.00179 0.00070 D32 0.00340 -0.00023 0.00182 -0.01162 -0.00982 -0.00642 D33 -3.13664 -0.00002 0.00234 -0.00800 -0.00567 3.14087 D34 -3.13716 -0.00026 -0.00094 -0.00340 -0.00432 -3.14148 D35 0.00599 -0.00005 -0.00042 0.00022 -0.00017 0.00581 D36 -0.00948 0.00034 -0.00252 0.01667 0.01414 0.00466 D37 3.13248 0.00039 0.00013 0.00943 0.00961 -3.14109 D38 3.13056 0.00013 -0.00304 0.01305 0.00999 3.14056 D39 -0.01066 0.00018 -0.00039 0.00581 0.00547 -0.00519 D40 0.00253 0.00006 -0.00004 0.00186 0.00186 0.00439 D41 3.13421 0.00052 0.00228 0.00557 0.00801 -3.14097 D42 -3.13943 0.00001 -0.00268 0.00906 0.00636 -3.13306 D43 -0.00775 0.00047 -0.00036 0.01277 0.01251 0.00476 D44 -3.13367 -0.00019 -0.00015 -0.00833 -0.00884 3.14067 D45 0.02091 0.00107 -0.00258 0.03018 0.02742 0.04833 D46 0.00006 0.00061 0.00008 0.01840 0.01846 0.01851 D47 -3.12854 0.00188 -0.00235 0.05692 0.05471 -3.07383 D48 3.13467 0.00014 -0.00068 0.00844 0.00741 -3.14110 D49 -0.00937 0.00028 0.00133 0.00623 0.00725 -0.00211 D50 0.00086 -0.00072 -0.00091 -0.01823 -0.01906 -0.01820 D51 3.14000 -0.00057 0.00111 -0.02043 -0.01922 3.12079 D52 -0.00176 -0.00004 0.00014 -0.00293 -0.00287 -0.00463 D53 -3.13326 0.00018 -0.00226 0.01096 0.00867 -3.12459 D54 3.12686 -0.00128 0.00256 -0.04133 -0.03881 3.08805 D55 -0.00464 -0.00106 0.00016 -0.02744 -0.02727 -0.03191 D56 0.00254 -0.00043 0.00046 -0.01273 -0.01223 -0.00969 D57 -3.13602 -0.00002 -0.00167 0.00522 0.00359 -3.13243 D58 3.13401 -0.00065 0.00287 -0.02665 -0.02379 3.11022 D59 -0.00455 -0.00024 0.00074 -0.00871 -0.00798 -0.01253 D60 -0.00163 0.00032 -0.00128 0.01288 0.01162 0.00999 D61 -3.13980 0.00036 -0.00200 0.01646 0.01441 -3.12539 D62 3.13692 -0.00009 0.00086 -0.00507 -0.00417 3.13275 D63 -0.00125 -0.00005 0.00014 -0.00149 -0.00137 -0.00262 D64 -0.00007 0.00025 0.00152 0.00267 0.00413 0.00406 D65 -3.13920 0.00011 -0.00048 0.00491 0.00430 -3.13490 D66 3.13812 0.00022 0.00223 -0.00089 0.00134 3.13945 D67 -0.00102 0.00007 0.00023 0.00135 0.00151 0.00049 Item Value Threshold Converged? Maximum Force 0.012229 0.000450 NO RMS Force 0.002501 0.000300 NO Maximum Displacement 0.936777 0.001800 NO RMS Displacement 0.204934 0.001200 NO Predicted change in Energy=-4.125140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128493 -0.223924 -0.155295 2 6 0 -0.127749 -0.296680 1.380549 3 6 0 1.096397 -0.093582 2.211965 4 6 0 0.938058 -0.208095 3.608999 5 6 0 2.035333 -0.042510 4.457741 6 6 0 3.303939 0.238232 3.923129 7 6 0 3.467524 0.344237 2.533870 8 6 0 2.371669 0.177198 1.677029 9 1 0 2.509162 0.260285 0.610700 10 1 0 4.444254 0.560164 2.117314 11 1 0 4.155122 0.367344 4.581925 12 1 0 1.901319 -0.125753 5.529830 13 1 0 -0.054394 -0.418682 3.988364 14 8 0 -1.220767 -0.508022 1.926832 15 6 0 -0.271511 1.239016 -0.548790 16 6 0 0.719373 1.921398 -1.277333 17 6 0 0.547721 3.270504 -1.621020 18 6 0 -0.620690 3.948152 -1.243209 19 6 0 -1.619508 3.266119 -0.531071 20 6 0 -1.448434 1.919027 -0.187357 21 1 0 -2.220614 1.388554 0.356955 22 1 0 -2.531403 3.780211 -0.249303 23 1 0 -0.760254 4.987962 -1.514410 24 1 0 1.311068 3.781830 -2.196361 25 1 0 1.603385 1.394249 -1.617535 26 1 0 0.783854 -0.640137 -0.587017 27 8 0 -1.221827 -1.004321 -0.605968 28 1 0 -1.834871 -1.010128 0.164020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537566 0.000000 3 C 2.668570 1.493665 0.000000 4 C 3.912504 2.471797 1.410634 0.000000 5 C 5.098544 3.769965 2.434691 1.397066 0.000000 6 C 5.350581 4.304338 2.812725 2.428020 1.404987 7 C 4.526119 3.829740 2.432602 2.803421 2.429409 8 C 3.125559 2.561162 1.409183 2.436432 2.809583 9 H 2.788984 2.802887 2.164527 3.417242 3.887920 10 H 5.166193 4.709587 3.412401 3.886998 3.412289 11 H 6.414064 5.388202 3.896789 3.409870 2.162616 12 H 6.037418 4.621998 3.414259 2.150406 1.083634 13 H 4.148895 2.611698 2.141403 1.083156 2.174576 14 O 2.368338 1.240072 2.371141 2.753210 4.150228 15 C 1.521672 2.470096 3.356897 4.565566 5.659434 16 C 2.565200 3.563961 4.046912 5.334679 6.203206 17 C 3.849239 4.710676 5.129317 6.293338 7.080987 18 C 4.339589 5.014548 5.587686 6.576321 7.448535 19 C 3.813756 4.309661 5.117420 5.979255 7.013782 20 C 2.517044 3.018592 4.035284 4.963095 6.128720 21 H 2.690624 2.875386 4.079259 4.806484 6.080911 22 H 4.670750 5.005498 5.850218 6.544481 7.591083 23 H 5.423105 6.058737 6.569256 7.492168 8.293826 24 H 4.720631 5.612373 5.873521 7.054137 7.708905 25 H 2.784966 3.852866 4.139535 5.506980 6.257782 26 H 1.091785 2.195517 2.868921 4.221017 5.231916 27 O 1.416865 2.375714 3.760899 4.802606 6.097157 28 H 1.905729 2.214321 3.691405 4.494471 5.860956 6 7 8 9 10 6 C 0.000000 7 C 1.402868 0.000000 8 C 2.432656 1.401063 0.000000 9 H 3.406514 2.150369 1.078362 0.000000 10 H 2.159844 1.083579 2.153165 2.470706 0.000000 11 H 1.084064 2.160522 3.413984 4.300148 2.488993 12 H 2.163635 3.413161 3.893210 4.971553 4.310715 13 H 3.422601 3.886066 3.403400 4.294349 4.969588 14 O 5.001506 4.803635 3.665723 4.029251 5.767994 15 C 5.812355 4.927859 3.614986 3.167723 5.459613 16 C 6.046308 4.956313 3.807962 3.086634 5.220280 17 C 6.894127 5.861006 4.875700 4.229567 6.041857 18 C 7.473772 6.630838 5.630462 5.180088 6.958824 19 C 7.297146 6.618848 5.508778 5.233029 7.148800 20 C 6.504324 5.835382 4.593811 4.364732 6.471614 21 H 6.675442 6.179358 4.929406 4.869103 6.943022 22 H 8.000377 7.452455 6.382208 6.207800 8.039239 23 H 8.285194 7.471737 6.567928 6.128303 7.738327 24 H 7.346890 6.232370 5.396425 4.660075 6.229268 25 H 5.909926 4.670300 3.595223 2.659199 4.766060 26 H 5.240589 4.232140 2.883591 2.285164 4.706661 27 O 6.522210 5.802345 4.418289 4.123080 6.478298 28 H 6.488195 5.963714 4.625356 4.547977 6.760812 11 12 13 14 15 11 H 0.000000 12 H 2.494252 0.000000 13 H 4.323214 2.507337 0.000000 14 O 6.059370 4.782797 2.370300 0.000000 15 C 6.832212 6.597985 4.835377 3.175205 0.000000 16 C 6.967809 7.205921 5.813971 4.464627 1.406510 17 C 7.740685 8.031279 6.740758 5.476500 2.438803 18 C 8.340429 8.296462 6.838076 5.501521 2.818433 19 C 8.239659 7.786883 6.037602 4.521551 2.434453 20 C 7.520214 6.934566 4.984464 3.226793 1.406485 21 H 7.716427 6.785432 4.598450 2.657293 2.154470 22 H 8.927376 8.264621 6.459420 4.984202 3.413866 23 H 9.092653 9.102493 7.746649 6.500773 3.902037 24 H 8.105093 8.678228 7.599975 6.466354 3.418326 25 H 6.782272 7.313276 6.120544 4.914978 2.163688 26 H 6.252874 6.239322 4.656803 3.217979 2.155567 27 O 7.596531 6.940745 4.776376 2.580967 2.436992 28 H 7.569368 6.597966 4.259755 1.933065 2.830342 16 17 18 19 20 16 C 0.000000 17 C 1.402737 0.000000 18 C 2.429952 1.402546 0.000000 19 C 2.799204 2.425879 1.403547 0.000000 20 C 2.426405 2.804730 2.432556 1.400736 0.000000 21 H 3.405634 3.888161 3.416405 2.162214 1.083485 22 H 3.883243 3.409166 2.160295 1.084083 2.154220 23 H 3.413110 2.161441 1.083620 2.161022 3.413652 24 H 2.157760 1.084053 2.160522 3.409901 3.888571 25 H 1.084021 2.152851 3.407206 3.882182 3.410924 26 H 2.653706 4.051917 4.843111 4.586732 3.419380 27 O 3.574747 4.736640 5.029357 4.289571 2.961849 28 H 4.146745 5.214107 5.295193 4.337721 2.975357 21 22 23 24 25 21 H 0.000000 22 H 2.486797 0.000000 23 H 4.311658 2.489202 0.000000 24 H 4.971919 4.307624 2.492025 0.000000 25 H 4.303675 4.966019 4.302580 2.474072 0.000000 26 H 3.746131 5.535743 5.909300 4.735160 2.423289 27 O 2.765981 4.973323 6.078304 5.643771 3.841644 28 H 2.437150 4.858327 6.320523 6.199290 4.558132 26 27 28 26 H 0.000000 27 O 2.038564 0.000000 28 H 2.749303 0.984245 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 -0.670916 1.062126 1.073064 2 6 0 0.516662 1.246570 0.114028 3 6 0 1.667338 0.297150 0.039310 4 6 0 2.688807 0.612827 -0.880927 5 6 0 3.805181 -0.217787 -1.005766 6 6 0 3.916600 -1.372688 -0.213442 7 6 0 2.907249 -1.685620 0.709230 8 6 0 1.786113 -0.855743 0.840888 9 1 0 1.016611 -1.105725 1.553797 10 1 0 2.989406 -2.575087 1.322616 11 1 0 4.782619 -2.017436 -0.310938 12 1 0 4.580825 0.030299 -1.720674 13 1 0 2.568510 1.506697 -1.480720 14 8 0 0.472059 2.228167 -0.642448 15 6 0 -1.665420 0.125606 0.402708 16 6 0 -2.010885 -1.121963 0.952703 17 6 0 -2.933436 -1.955244 0.302922 18 6 0 -3.523442 -1.544842 -0.901485 19 6 0 -3.194441 -0.293232 -1.444785 20 6 0 -2.273022 0.539085 -0.796481 21 1 0 -2.021997 1.508346 -1.210558 22 1 0 -3.658440 0.036075 -2.367551 23 1 0 -4.242869 -2.182400 -1.401664 24 1 0 -3.204028 -2.907708 0.744245 25 1 0 -1.599213 -1.427325 1.907889 26 1 0 -0.361501 0.652067 2.036447 27 8 0 -1.222262 2.347283 1.300868 28 1 0 -0.946632 2.861133 0.507946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8804916 0.3484486 0.2991711 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 1003.5255373544 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= 4.79D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.008102 0.003035 0.008372 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.859414722 A.U. after 15 cycles NFock= 15 Conv=0.95D-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 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1137089288 words. Actual scratch disk usage= 1121175304 words. GetIJB would need an additional 55119498 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 = 0.1061030523D+00 E2= -0.2895834689D+00 alpha-beta T2 = 0.5421331624D+00 E2= -0.1552382998D+01 beta-beta T2 = 0.1061030523D+00 E2= -0.2895834689D+00 ANorm= 0.1324514729D+01 E2 = -0.2131549936D+01 EUMP2 = -0.68899096465813D+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=3.66D-03 Max=8.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.94D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.43D-04 Max=9.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.71D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.57D-05 Max=1.48D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=6.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-06 Max=2.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.92D-07 Max=9.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.99D-07 Max=4.60D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.77D-08 Max=1.37D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.76D-08 Max=5.27D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.84D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.86D-09 Max=8.28D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.96D-10 Max=2.66D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.05D-10 Max=6.06D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.35D-11 Max=6.69D-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 -0.004872267 0.002354299 0.003251910 2 6 0.003341515 0.001076561 0.005909873 3 6 0.001415633 0.001149817 0.001881320 4 6 0.006674123 0.002245246 -0.004138534 5 6 0.000535614 0.001016427 -0.008061817 6 6 -0.006879537 -0.001514311 -0.005291502 7 6 -0.007468343 -0.001270685 0.002994735 8 6 -0.004142602 -0.001618733 0.008656846 9 1 0.001038984 0.001310279 -0.005916649 10 1 0.002285861 0.000339571 -0.000834906 11 1 0.001803121 0.000354622 0.001258100 12 1 0.000202026 -0.000345644 0.002498114 13 1 -0.001156082 -0.000436167 0.002377949 14 8 0.003092214 -0.000532319 -0.002997136 15 6 0.001262506 0.005429285 -0.000936062 16 6 -0.007922599 0.002261742 0.002378045 17 6 -0.006855949 -0.003800259 0.003998203 18 6 0.001452469 -0.008760018 0.001694031 19 6 0.005806770 -0.004609603 -0.001837462 20 6 0.006650576 0.005136854 -0.003845421 21 1 -0.002253339 -0.000222615 0.001815619 22 1 -0.001941571 0.001199273 0.000679947 23 1 -0.000071840 0.002454807 -0.000419916 24 1 0.001839456 0.001124487 -0.000957609 25 1 0.003477981 -0.002234796 0.000402744 26 1 0.002701280 -0.001520670 0.000093797 27 8 -0.001251254 0.000679734 -0.001602892 28 1 0.001235255 -0.001267186 -0.003051326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008760018 RMS 0.003493312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010919354 RMS 0.002884500 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= -3.70D-04 DEPred=-4.13D-03 R= 8.96D-02 Trust test= 8.96D-02 RLast= 5.04D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00794 0.01262 0.01588 0.01920 Eigenvalues --- 0.02597 0.02726 0.02773 0.02802 0.02810 Eigenvalues --- 0.02816 0.02822 0.02836 0.02838 0.02845 Eigenvalues --- 0.02846 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.02859 0.02860 0.02888 0.06268 0.07527 Eigenvalues --- 0.08001 0.15574 0.15987 0.15993 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16157 0.17574 0.20121 0.21989 Eigenvalues --- 0.21997 0.22000 0.22004 0.23315 0.23484 Eigenvalues --- 0.24460 0.24929 0.25025 0.28842 0.30287 Eigenvalues --- 0.31549 0.32217 0.33046 0.33140 0.33149 Eigenvalues --- 0.33154 0.33174 0.33186 0.33195 0.33275 Eigenvalues --- 0.33296 0.37396 0.44473 0.46895 0.50282 Eigenvalues --- 0.50357 0.50468 0.50592 0.55499 0.55764 Eigenvalues --- 0.56273 0.56441 0.56580 0.56702 0.56820 Eigenvalues --- 0.57847 0.59466 0.98310 RFO step: Lambda=-1.24938012D-03 EMin= 3.73809275D-03 Quartic linear search produced a step of -0.51318. Iteration 1 RMS(Cart)= 0.12304186 RMS(Int)= 0.00242764 Iteration 2 RMS(Cart)= 0.00475417 RMS(Int)= 0.00005394 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00005386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90558 -0.00175 0.00022 0.00033 0.00055 2.90613 R2 2.87554 -0.00285 -0.00741 0.00762 0.00021 2.87575 R3 2.06317 0.00280 0.00073 0.00955 0.01029 2.07346 R4 2.67749 0.00182 0.00710 -0.00910 -0.00200 2.67549 R5 2.82262 -0.00704 -0.02246 0.00176 -0.02070 2.80191 R6 2.34340 -0.00396 -0.00109 -0.00409 -0.00517 2.33822 R7 2.66571 -0.00538 -0.00620 -0.00573 -0.01193 2.65378 R8 2.66297 -0.00702 -0.00505 -0.00849 -0.01353 2.64944 R9 2.64007 -0.00578 -0.00466 -0.00717 -0.01183 2.62825 R10 2.04687 0.00198 0.00164 0.00593 0.00757 2.05444 R11 2.65504 -0.00586 -0.00556 -0.00861 -0.01416 2.64088 R12 2.04777 0.00247 0.00139 0.00766 0.00905 2.05682 R13 2.65104 -0.00611 -0.00549 -0.00878 -0.01427 2.63677 R14 2.04858 0.00222 0.00152 0.00670 0.00822 2.05681 R15 2.64762 -0.00638 -0.00546 -0.00778 -0.01324 2.63439 R16 2.04767 0.00245 0.00132 0.00781 0.00913 2.05680 R17 2.03781 0.00608 0.00621 0.00370 0.00991 2.04772 R18 2.65792 -0.00821 -0.00672 -0.00789 -0.01463 2.64329 R19 2.65787 -0.00475 -0.00690 -0.00532 -0.01222 2.64565 R20 2.65079 -0.00603 -0.00590 -0.00746 -0.01337 2.63742 R21 2.04850 0.00380 0.00361 0.00602 0.00963 2.05813 R22 2.65043 -0.00613 -0.00553 -0.00824 -0.01377 2.63666 R23 2.04856 0.00233 0.00149 0.00719 0.00868 2.05724 R24 2.65232 -0.00550 -0.00524 -0.00809 -0.01331 2.63901 R25 2.04775 0.00247 0.00175 0.00722 0.00897 2.05672 R26 2.64701 -0.00669 -0.00504 -0.00840 -0.01342 2.63358 R27 2.04862 0.00238 0.00138 0.00736 0.00874 2.05736 R28 2.04749 0.00263 0.00100 0.00860 0.00960 2.05709 R29 1.85995 -0.00315 -0.00611 -0.00235 -0.00846 1.85149 A1 1.87952 -0.00359 -0.00080 0.00822 0.00761 1.88713 A2 1.95686 -0.00197 -0.00823 0.00742 -0.00059 1.95627 A3 1.86715 0.00712 0.01562 0.00285 0.01855 1.88570 A4 1.92069 0.00011 -0.01558 0.02062 0.00505 1.92573 A5 1.95493 0.00040 0.00600 -0.01055 -0.00461 1.95032 A6 1.88502 -0.00189 0.00319 -0.02896 -0.02586 1.85916 A7 2.15312 -0.01092 -0.01523 0.01102 -0.00421 2.14891 A8 2.03495 0.00390 0.00471 -0.01697 -0.01226 2.02270 A9 2.09478 0.00700 0.01048 0.00608 0.01656 2.11135 A10 2.03558 0.00689 0.01250 0.00265 0.01517 2.05075 A11 2.16097 -0.00849 -0.01153 -0.00099 -0.01251 2.14846 A12 2.08648 0.00160 -0.00089 -0.00180 -0.00266 2.08382 A13 2.09888 -0.00146 -0.00019 0.00044 0.00027 2.09915 A14 2.05499 0.00258 0.00773 0.00813 0.01585 2.07084 A15 2.12929 -0.00112 -0.00753 -0.00855 -0.01609 2.11320 A16 2.09635 0.00000 0.00073 -0.00015 0.00059 2.09694 A17 2.08841 0.00048 -0.00016 0.00338 0.00320 2.09161 A18 2.09841 -0.00048 -0.00055 -0.00320 -0.00377 2.09463 A19 2.09117 0.00065 -0.00029 0.00030 0.00002 2.09119 A20 2.09615 -0.00020 0.00025 0.00038 0.00062 2.09677 A21 2.09585 -0.00045 0.00005 -0.00068 -0.00064 2.09521 A22 2.10066 -0.00028 -0.00079 -0.00016 -0.00094 2.09972 A23 2.09539 0.00001 0.00094 -0.00162 -0.00070 2.09470 A24 2.08712 0.00027 -0.00014 0.00180 0.00164 2.08877 A25 2.09277 -0.00051 0.00141 0.00135 0.00278 2.09554 A26 2.10083 0.00068 0.00298 0.00551 0.00848 2.10931 A27 2.08958 -0.00018 -0.00441 -0.00684 -0.01126 2.07833 A28 2.13432 -0.00521 -0.01329 0.00838 -0.00484 2.12948 A29 2.06805 0.00412 0.01104 -0.00416 0.00693 2.07499 A30 2.08066 0.00109 0.00232 -0.00437 -0.00202 2.07863 A31 2.10286 -0.00051 -0.00032 0.00100 0.00073 2.10359 A32 2.09572 -0.00064 -0.00199 0.00203 0.00014 2.09586 A33 2.08357 0.00118 0.00280 -0.00337 -0.00047 2.08309 A34 2.09512 0.00005 -0.00083 0.00108 0.00023 2.09535 A35 2.09153 -0.00011 0.00037 -0.00041 -0.00003 2.09149 A36 2.09634 0.00007 0.00054 -0.00059 -0.00005 2.09629 A37 2.08833 0.00045 0.00048 0.00030 0.00080 2.08913 A38 2.09844 -0.00035 -0.00107 -0.00046 -0.00154 2.09690 A39 2.09627 -0.00008 0.00067 0.00018 0.00085 2.09712 A40 2.10008 -0.00059 0.00039 -0.00275 -0.00235 2.09773 A41 2.09445 0.00024 0.00035 0.00040 0.00073 2.09518 A42 2.08864 0.00035 -0.00074 0.00238 0.00163 2.09027 A43 2.09914 -0.00048 -0.00194 0.00464 0.00270 2.10185 A44 2.08145 0.00137 0.00369 0.00325 0.00694 2.08839 A45 2.10259 -0.00089 -0.00175 -0.00789 -0.00964 2.09295 A46 1.80806 0.00279 0.01009 0.00012 0.01021 1.81827 D1 -1.47405 0.00356 0.03738 0.09218 0.12965 -1.34440 D2 1.63999 0.00314 0.03643 0.09789 0.13436 1.77435 D3 0.64127 0.00008 0.01283 0.12793 0.14071 0.78199 D4 -2.52786 -0.00033 0.01188 0.13363 0.14543 -2.38244 D5 2.70471 0.00111 0.02176 0.09862 0.12040 2.82511 D6 -0.46443 0.00070 0.02081 0.10432 0.12511 -0.33932 D7 2.05892 -0.00383 -0.11468 0.04860 -0.06612 1.99280 D8 -1.10197 -0.00355 -0.10073 0.03935 -0.06138 -1.16336 D9 -0.07886 0.00079 -0.09513 0.02168 -0.07343 -0.15229 D10 3.04343 0.00108 -0.08118 0.01243 -0.06869 2.97474 D11 -2.17600 0.00284 -0.09245 0.05117 -0.04132 -2.21732 D12 0.94629 0.00313 -0.07851 0.04192 -0.03658 0.90971 D13 0.41673 -0.00044 0.01537 -0.04470 -0.02932 0.38741 D14 -1.63893 -0.00070 0.00277 -0.05055 -0.04758 -1.68651 D15 2.52645 0.00018 0.01633 -0.05023 -0.03411 2.49234 D16 -3.12852 -0.00003 0.01984 -0.01798 0.00189 -3.12663 D17 -0.00611 0.00022 0.02872 -0.02667 0.00207 -0.00404 D18 0.04152 0.00046 0.02095 -0.02353 -0.00260 0.03892 D19 -3.11926 0.00070 0.02983 -0.03222 -0.00242 -3.12168 D20 3.13317 -0.00016 -0.00506 -0.00577 -0.01095 3.12222 D21 -0.01617 0.00005 0.00196 -0.00346 -0.00157 -0.01774 D22 0.00990 -0.00027 -0.01353 0.00252 -0.01100 -0.00110 D23 -3.13944 -0.00006 -0.00651 0.00482 -0.00163 -3.14106 D24 -3.13350 -0.00006 0.00216 0.00669 0.00875 -3.12476 D25 0.01188 0.00022 0.00537 0.00236 0.00763 0.01951 D26 -0.01163 0.00024 0.01130 -0.00219 0.00911 -0.00251 D27 3.13376 0.00052 0.01451 -0.00652 0.00800 -3.14143 D28 -0.00089 0.00007 0.00539 -0.00171 0.00366 0.00278 D29 3.13421 0.00025 0.00820 0.00352 0.01172 -3.13725 D30 -3.13439 -0.00016 -0.00188 -0.00419 -0.00609 -3.14049 D31 0.00070 0.00001 0.00092 0.00104 0.00197 0.00267 D32 -0.00642 0.00017 0.00504 0.00054 0.00559 -0.00083 D33 3.14087 0.00001 0.00291 0.00166 0.00457 -3.13774 D34 -3.14148 -0.00001 0.00222 -0.00475 -0.00252 3.13919 D35 0.00581 -0.00017 0.00009 -0.00362 -0.00353 0.00228 D36 0.00466 -0.00020 -0.00726 -0.00021 -0.00746 -0.00280 D37 -3.14109 -0.00014 -0.00493 0.00382 -0.00114 3.14096 D38 3.14056 -0.00004 -0.00513 -0.00133 -0.00644 3.13412 D39 -0.00519 0.00001 -0.00281 0.00270 -0.00012 -0.00532 D40 0.00439 -0.00002 -0.00096 0.00106 0.00008 0.00447 D41 -3.14097 -0.00029 -0.00411 0.00539 0.00122 -3.13975 D42 -3.13306 -0.00007 -0.00327 -0.00294 -0.00621 -3.13927 D43 0.00476 -0.00034 -0.00642 0.00139 -0.00507 -0.00031 D44 3.14067 -0.00005 0.00454 -0.00586 -0.00116 3.13952 D45 0.04833 -0.00064 -0.01407 0.00218 -0.01180 0.03653 D46 0.01851 -0.00037 -0.00947 0.00345 -0.00600 0.01251 D47 -3.07383 -0.00096 -0.02808 0.01149 -0.01665 -3.09047 D48 -3.14110 0.00020 -0.00380 0.00399 0.00035 -3.14075 D49 -0.00211 0.00025 -0.00372 0.00880 0.00524 0.00313 D50 -0.01820 0.00041 0.00978 -0.00482 0.00492 -0.01329 D51 3.12079 0.00046 0.00986 -0.00002 0.00980 3.13059 D52 -0.00463 0.00011 0.00147 0.00087 0.00239 -0.00224 D53 -3.12459 -0.00026 -0.00445 -0.00346 -0.00789 -3.13249 D54 3.08805 0.00065 0.01992 -0.00697 0.01297 3.10103 D55 -0.03191 0.00027 0.01400 -0.01130 0.00269 -0.02922 D56 -0.00969 0.00012 0.00627 -0.00395 0.00230 -0.00739 D57 -3.13243 -0.00026 -0.00184 -0.00568 -0.00754 -3.13997 D58 3.11022 0.00049 0.01221 0.00039 0.01261 3.12283 D59 -0.01253 0.00011 0.00410 -0.00134 0.00277 -0.00976 D60 0.00999 -0.00009 -0.00596 0.00260 -0.00337 0.00661 D61 -3.12539 -0.00029 -0.00740 -0.00093 -0.00830 -3.13369 D62 3.13275 0.00029 0.00214 0.00432 0.00644 3.13920 D63 -0.00262 0.00009 0.00070 0.00079 0.00152 -0.00110 D64 0.00406 -0.00020 -0.00212 0.00183 -0.00026 0.00380 D65 -3.13490 -0.00025 -0.00221 -0.00305 -0.00518 -3.14008 D66 3.13945 0.00001 -0.00069 0.00534 0.00465 -3.13908 D67 0.00049 -0.00004 -0.00078 0.00046 -0.00027 0.00022 Item Value Threshold Converged? Maximum Force 0.010919 0.000450 NO RMS Force 0.002884 0.000300 NO Maximum Displacement 0.482030 0.001800 NO RMS Displacement 0.123407 0.001200 NO Predicted change in Energy=-1.430669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194857 -0.274887 -0.146718 2 6 0 -0.164746 -0.382322 1.387085 3 6 0 1.045822 -0.100330 2.195436 4 6 0 0.945907 -0.253344 3.587814 5 6 0 2.052406 -0.026383 4.399291 6 6 0 3.270640 0.358946 3.833243 7 6 0 3.374798 0.514674 2.450562 8 6 0 2.270428 0.284443 1.631562 9 1 0 2.374040 0.409625 0.560208 10 1 0 4.321858 0.815243 2.006290 11 1 0 4.137412 0.533036 4.468102 12 1 0 1.968148 -0.150985 5.477271 13 1 0 -0.009262 -0.552583 4.012110 14 8 0 -1.231751 -0.699121 1.927583 15 6 0 -0.275097 1.199086 -0.516556 16 6 0 0.764713 1.853381 -1.185324 17 6 0 0.657263 3.206082 -1.511709 18 6 0 -0.494680 3.917101 -1.173730 19 6 0 -1.541150 3.266838 -0.516251 20 6 0 -1.433024 1.915838 -0.191721 21 1 0 -2.252043 1.413049 0.319540 22 1 0 -2.445576 3.814379 -0.256447 23 1 0 -0.580637 4.971639 -1.428891 24 1 0 1.469855 3.701985 -2.039838 25 1 0 1.652566 1.300026 -1.488123 26 1 0 0.685961 -0.736869 -0.610010 27 8 0 -1.320347 -0.995123 -0.614739 28 1 0 -1.920982 -1.030775 0.158507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537856 0.000000 3 C 2.656208 1.482709 0.000000 4 C 3.904938 2.468480 1.404319 0.000000 5 C 5.077219 3.757106 2.423975 1.390808 0.000000 6 C 5.315215 4.281944 2.800564 2.416509 1.397491 7 C 4.484608 3.803151 2.422281 2.789750 2.416404 8 C 3.090754 2.536615 1.402021 2.422910 2.793648 9 H 2.750915 2.785021 2.167531 3.412549 3.877127 10 H 5.120991 4.684784 3.406826 3.878162 3.403704 11 H 6.381055 5.370206 3.888971 3.402794 2.159846 12 H 6.026873 4.618699 3.409354 2.150698 1.088424 13 H 4.172219 2.635132 2.148962 1.087162 2.162700 14 O 2.357509 1.237335 2.370155 2.774397 4.165046 15 C 1.521781 2.477272 3.284541 4.521754 5.575357 16 C 2.555191 3.532641 3.914786 5.220533 6.031550 17 C 3.834900 4.685653 4.982596 6.168961 6.880056 18 C 4.326363 5.015144 5.464813 6.491549 7.286788 19 C 3.806951 4.339763 5.038204 5.951512 6.922537 20 C 2.516815 3.063119 3.988500 4.964831 6.082585 21 H 2.701581 2.952933 4.084754 4.866762 6.102837 22 H 4.669034 5.051305 5.790211 6.544225 7.527230 23 H 5.414687 6.063628 6.442514 7.402575 8.116702 24 H 4.708576 5.576494 5.707447 6.898523 7.463410 25 H 2.773571 3.794699 3.987198 5.355135 6.048213 26 H 1.097227 2.199499 2.899174 4.233568 5.240712 27 O 1.415807 2.391284 3.781070 4.831935 6.120001 28 H 1.908935 2.239254 3.717087 4.536915 5.897530 6 7 8 9 10 6 C 0.000000 7 C 1.395317 0.000000 8 C 2.419375 1.394059 0.000000 9 H 3.393998 2.141492 1.083608 0.000000 10 H 2.156624 1.088413 2.151869 2.459609 0.000000 11 H 1.088415 2.156940 3.404907 4.289097 2.484790 12 H 2.158551 3.403342 3.882068 4.965536 4.303633 13 H 3.408906 3.876768 3.400678 4.303673 4.965166 14 O 5.002256 4.792400 3.649696 4.012575 5.756915 15 C 5.674402 4.753308 3.454082 2.966580 5.257765 16 C 5.805086 4.671653 3.558593 2.778712 4.890543 17 C 6.595789 5.507110 4.584585 3.880764 5.614418 18 C 7.204713 6.299592 5.358329 4.851647 6.552335 19 C 7.108253 6.367333 5.294895 4.964992 6.837280 20 C 6.383471 5.662161 4.438622 4.162668 6.257893 21 H 6.630028 6.083557 4.842302 4.739770 6.813125 22 H 7.832031 7.217527 6.185929 5.957178 7.740347 23 H 7.987449 7.110567 6.282098 5.787798 7.287699 24 H 6.993699 5.826787 5.079339 4.291552 5.730476 25 H 5.640987 4.369908 3.338502 2.347125 4.423919 26 H 5.255842 4.261843 2.928866 2.352333 4.740657 27 O 6.534157 5.806887 4.424570 4.123386 6.479329 28 H 6.510602 5.973877 4.633314 4.547893 6.767211 11 12 13 14 15 11 H 0.000000 12 H 2.488376 0.000000 13 H 4.310616 2.493618 0.000000 14 O 6.066330 4.810415 2.420993 0.000000 15 C 6.690342 6.540704 4.862904 3.239165 0.000000 16 C 6.714137 7.060872 5.779361 4.493475 1.398770 17 C 7.417193 7.863470 6.714491 5.536037 2.426449 18 C 8.046020 8.176226 6.863428 5.609895 2.804942 19 C 8.035143 7.740736 6.118882 4.668713 2.424560 20 C 7.392959 6.926558 5.078621 3.371939 1.400016 21 H 7.668776 6.845320 4.746456 2.843951 2.157116 22 H 8.742100 8.251097 6.574691 5.158976 3.408577 23 H 8.759892 8.968426 7.774831 6.621736 3.893311 24 H 7.714362 8.461714 7.544217 6.512207 3.410242 25 H 6.499181 7.121920 6.037086 4.897236 2.161022 26 H 6.269960 6.248380 4.677744 3.180947 2.163398 27 O 7.612994 6.974192 4.829339 2.561028 2.432435 28 H 7.597516 6.647452 4.328232 1.927346 2.852530 16 17 18 19 20 16 C 0.000000 17 C 1.395662 0.000000 18 C 2.417674 1.395260 0.000000 19 C 2.786131 2.414052 1.396503 0.000000 20 C 2.412715 2.788619 2.418653 1.393633 0.000000 21 H 3.399900 3.877176 3.404182 2.154170 1.088566 22 H 3.874827 3.401958 2.158230 1.088708 2.152652 23 H 3.404824 2.157881 1.088368 2.159130 3.405154 24 H 2.155170 1.088644 2.157734 3.402473 3.877185 25 H 1.089115 2.150403 3.399793 3.874624 3.403050 26 H 2.654540 4.044842 4.834370 4.582411 3.420807 27 O 3.575894 4.729230 5.012399 4.268814 2.943694 28 H 4.163796 5.233347 5.318898 4.366813 3.007207 21 22 23 24 25 21 H 0.000000 22 H 2.477015 0.000000 23 H 4.302810 2.488348 0.000000 24 H 4.965724 4.303919 2.487930 0.000000 25 H 4.304229 4.963242 4.297842 2.471271 0.000000 26 H 3.757403 5.535828 5.904397 4.728882 2.419577 27 O 2.745947 4.952356 6.067311 5.646146 3.855998 28 H 2.471398 4.891105 6.351798 6.223304 4.573212 26 27 28 26 H 0.000000 27 O 2.022866 0.000000 28 H 2.733706 0.979767 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 -0.687724 1.167609 1.018528 2 6 0 0.535904 1.325480 0.100480 3 6 0 1.630442 0.327723 0.030530 4 6 0 2.701558 0.599891 -0.835927 5 6 0 3.770089 -0.285456 -0.929460 6 6 0 3.782371 -1.454083 -0.163207 7 6 0 2.719567 -1.730505 0.697576 8 6 0 1.647769 -0.844854 0.798922 9 1 0 0.833724 -1.078369 1.474946 10 1 0 2.725484 -2.640001 1.295428 11 1 0 4.620350 -2.145058 -0.233851 12 1 0 4.598516 -0.065543 -1.600290 13 1 0 2.675905 1.512815 -1.425699 14 8 0 0.550315 2.337423 -0.611392 15 6 0 -1.630964 0.157993 0.380726 16 6 0 -1.898785 -1.081839 0.970341 17 6 0 -2.771317 -1.983688 0.359416 18 6 0 -3.387022 -1.651612 -0.847805 19 6 0 -3.132772 -0.410695 -1.435770 20 6 0 -2.262029 0.489351 -0.824265 21 1 0 -2.068148 1.455994 -1.285772 22 1 0 -3.615869 -0.142785 -2.373920 23 1 0 -4.068862 -2.353179 -1.324716 24 1 0 -2.978270 -2.942073 0.832507 25 1 0 -1.454061 -1.336857 1.931256 26 1 0 -0.406829 0.842200 2.028040 27 8 0 -1.296721 2.437910 1.159830 28 1 0 -0.993211 2.938309 0.374065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8516963 0.3695023 0.3060812 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 1009.5617629811 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= 4.53D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015301 0.004365 -0.000334 Ang= 1.82 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) = -686.862075274 A.U. after 14 cycles NFock= 14 Conv=0.84D-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= 1144810464 words. Actual scratch disk usage= 1128946656 words. GetIJB would need an additional 55130244 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 = 0.1057303356D+00 E2= -0.2896279175D+00 alpha-beta T2 = 0.5398846693D+00 E2= -0.1551240650D+01 beta-beta T2 = 0.1057303356D+00 E2= -0.2896279175D+00 ANorm= 0.1323384049D+01 E2 = -0.2130496485D+01 EUMP2 = -0.68899257175984D+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=7.86D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=9.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.46D-05 Max=2.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.55D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=2.64D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-06 Max=5.82D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.45D-06 Max=2.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=8.26D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.62D-08 Max=1.40D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.72D-08 Max=5.04D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.73D-09 Max=2.43D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.84D-09 Max=8.15D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.65D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.95D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.01D-10 Max=2.53D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.38D-11 Max=6.15D-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 -0.001364145 0.000567388 -0.002244487 2 6 -0.002201520 -0.001937350 -0.001688133 3 6 0.000765959 0.001267693 0.001007933 4 6 -0.001681276 -0.000388920 0.000378278 5 6 -0.000012952 -0.000026311 0.001423384 6 6 0.001202259 0.000070996 0.000838611 7 6 0.001275595 0.000330674 -0.000499998 8 6 -0.000332117 -0.000748584 -0.001622484 9 1 -0.000752632 0.000346301 -0.001337348 10 1 -0.000792016 -0.000260505 0.000301244 11 1 -0.000611419 0.000062091 -0.000380255 12 1 -0.000013559 0.000109353 -0.000845474 13 1 0.000458499 0.000142020 -0.000460228 14 8 0.000182384 0.000895366 0.002604518 15 6 0.001952281 -0.000927871 0.000714025 16 6 0.000207577 -0.001453230 -0.000913428 17 6 0.000772995 0.000952713 -0.000761224 18 6 0.000217183 0.001500749 -0.000510073 19 6 -0.001411370 0.000451587 0.000482622 20 6 -0.000681672 -0.000568216 0.002105350 21 1 0.000445107 0.000071842 -0.000245398 22 1 0.000667628 -0.000474460 -0.000229800 23 1 0.000087365 -0.000730911 0.000192072 24 1 -0.000548357 -0.000387783 0.000390698 25 1 0.000037309 -0.000621988 0.000456453 26 1 0.002140881 0.001781259 0.002536558 27 8 0.000229137 0.001738652 -0.002689625 28 1 -0.000239125 -0.001762555 0.000996208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689625 RMS 0.001085230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007743753 RMS 0.001207452 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 3 4 5 DE= -1.61D-03 DEPred=-1.43D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 7.1352D-01 1.1240D+00 Trust test= 1.12D+00 RLast= 3.75D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.00843 0.01264 0.01517 0.01915 Eigenvalues --- 0.02552 0.02721 0.02771 0.02801 0.02811 Eigenvalues --- 0.02815 0.02823 0.02836 0.02836 0.02845 Eigenvalues --- 0.02845 0.02850 0.02852 0.02854 0.02858 Eigenvalues --- 0.02859 0.02860 0.02873 0.06551 0.07296 Eigenvalues --- 0.08100 0.15816 0.15978 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16039 0.16145 0.17565 0.19994 0.21972 Eigenvalues --- 0.21996 0.22000 0.22004 0.23396 0.23533 Eigenvalues --- 0.24564 0.24974 0.26168 0.28747 0.29851 Eigenvalues --- 0.31732 0.32408 0.33121 0.33141 0.33149 Eigenvalues --- 0.33154 0.33177 0.33186 0.33196 0.33280 Eigenvalues --- 0.34112 0.36894 0.43364 0.46431 0.50272 Eigenvalues --- 0.50302 0.50424 0.50512 0.55650 0.55920 Eigenvalues --- 0.56248 0.56444 0.56574 0.56681 0.56828 Eigenvalues --- 0.59183 0.61507 0.98663 RFO step: Lambda=-1.65520437D-03 EMin= 4.34077402D-03 Quartic linear search produced a step of -0.07655. Iteration 1 RMS(Cart)= 0.09565934 RMS(Int)= 0.00182460 Iteration 2 RMS(Cart)= 0.00370361 RMS(Int)= 0.00008096 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00008093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90613 -0.00032 -0.00004 -0.00148 -0.00152 2.90461 R2 2.87575 -0.00262 -0.00002 -0.00450 -0.00452 2.87123 R3 2.07346 -0.00010 -0.00079 0.00314 0.00235 2.07581 R4 2.67549 0.00058 0.00015 -0.00209 -0.00194 2.67355 R5 2.80191 -0.00088 0.00158 0.00304 0.00463 2.80654 R6 2.33822 0.00075 0.00040 -0.00054 -0.00015 2.33808 R7 2.65378 -0.00013 0.00091 -0.00120 -0.00028 2.65349 R8 2.64944 -0.00012 0.00104 -0.00255 -0.00151 2.64792 R9 2.62825 0.00074 0.00091 -0.00071 0.00019 2.62844 R10 2.05444 -0.00062 -0.00058 0.00032 -0.00025 2.05418 R11 2.64088 0.00115 0.00108 -0.00023 0.00086 2.64173 R12 2.05682 -0.00085 -0.00069 0.00050 -0.00019 2.05663 R13 2.63677 0.00113 0.00109 -0.00042 0.00067 2.63744 R14 2.05681 -0.00070 -0.00063 0.00052 -0.00011 2.05670 R15 2.63439 0.00063 0.00101 -0.00100 0.00001 2.63440 R16 2.05680 -0.00088 -0.00070 0.00046 -0.00023 2.05657 R17 2.04772 0.00129 -0.00076 0.00515 0.00439 2.05211 R18 2.64329 -0.00049 0.00112 -0.00298 -0.00186 2.64143 R19 2.64565 0.00032 0.00094 -0.00021 0.00073 2.64637 R20 2.63742 0.00087 0.00102 -0.00042 0.00060 2.63802 R21 2.05813 0.00022 -0.00074 0.00284 0.00210 2.06023 R22 2.63666 0.00079 0.00105 -0.00076 0.00029 2.63695 R23 2.05724 -0.00078 -0.00066 0.00050 -0.00017 2.05707 R24 2.63901 0.00127 0.00102 0.00013 0.00115 2.64015 R25 2.05672 -0.00076 -0.00069 0.00054 -0.00015 2.05657 R26 2.63358 0.00052 0.00103 -0.00146 -0.00044 2.63315 R27 2.05736 -0.00085 -0.00067 0.00039 -0.00028 2.05708 R28 2.05709 -0.00048 -0.00074 0.00182 0.00108 2.05818 R29 1.85149 0.00100 0.00065 0.00162 0.00227 1.85376 A1 1.88713 -0.00251 -0.00058 -0.01029 -0.01112 1.87601 A2 1.95627 -0.00096 0.00005 -0.01624 -0.01643 1.93984 A3 1.88570 0.00287 -0.00142 0.02535 0.02396 1.90966 A4 1.92573 -0.00038 -0.00039 -0.01021 -0.01083 1.91490 A5 1.95032 0.00080 0.00035 0.00873 0.00911 1.95943 A6 1.85916 0.00031 0.00198 0.00366 0.00577 1.86493 A7 2.14891 -0.00774 0.00032 -0.02574 -0.02585 2.12307 A8 2.02270 0.00674 0.00094 0.01848 0.01898 2.04168 A9 2.11135 0.00098 -0.00127 0.00619 0.00450 2.11585 A10 2.05075 0.00218 -0.00116 0.00904 0.00788 2.05863 A11 2.14846 -0.00394 0.00096 -0.01518 -0.01422 2.13424 A12 2.08382 0.00176 0.00020 0.00609 0.00629 2.09011 A13 2.09915 -0.00095 -0.00002 -0.00413 -0.00415 2.09500 A14 2.07084 0.00023 -0.00121 0.00272 0.00151 2.07234 A15 2.11320 0.00072 0.00123 0.00141 0.00264 2.11584 A16 2.09694 -0.00006 -0.00004 -0.00003 -0.00008 2.09686 A17 2.09161 -0.00004 -0.00025 0.00082 0.00058 2.09219 A18 2.09463 0.00011 0.00029 -0.00079 -0.00050 2.09413 A19 2.09119 0.00021 0.00000 0.00179 0.00178 2.09298 A20 2.09677 -0.00012 -0.00005 -0.00073 -0.00078 2.09599 A21 2.09521 -0.00009 0.00005 -0.00105 -0.00100 2.09421 A22 2.09972 -0.00019 0.00007 -0.00057 -0.00050 2.09922 A23 2.09470 0.00016 0.00005 -0.00007 -0.00001 2.09468 A24 2.08877 0.00003 -0.00013 0.00064 0.00052 2.08928 A25 2.09554 -0.00077 -0.00021 -0.00313 -0.00335 2.09219 A26 2.10931 -0.00043 -0.00065 -0.00160 -0.00226 2.10706 A27 2.07833 0.00120 0.00086 0.00472 0.00558 2.08391 A28 2.12948 -0.00141 0.00037 -0.00222 -0.00185 2.12763 A29 2.07499 0.00024 -0.00053 -0.00039 -0.00092 2.07407 A30 2.07863 0.00117 0.00015 0.00260 0.00276 2.08139 A31 2.10359 -0.00040 -0.00006 -0.00165 -0.00171 2.10188 A32 2.09586 -0.00051 -0.00001 -0.00242 -0.00243 2.09343 A33 2.08309 0.00091 0.00004 0.00402 0.00406 2.08715 A34 2.09535 -0.00016 -0.00002 0.00003 0.00001 2.09536 A35 2.09149 0.00003 0.00000 -0.00027 -0.00027 2.09122 A36 2.09629 0.00013 0.00000 0.00027 0.00027 2.09656 A37 2.08913 0.00008 -0.00006 0.00101 0.00095 2.09008 A38 2.09690 -0.00006 0.00012 -0.00061 -0.00049 2.09642 A39 2.09712 -0.00002 -0.00007 -0.00039 -0.00046 2.09666 A40 2.09773 -0.00010 0.00018 -0.00107 -0.00089 2.09684 A41 2.09518 0.00009 -0.00006 0.00035 0.00030 2.09548 A42 2.09027 0.00000 -0.00012 0.00072 0.00060 2.09087 A43 2.10185 -0.00060 -0.00021 -0.00090 -0.00110 2.10074 A44 2.08839 0.00012 -0.00053 0.00128 0.00074 2.08913 A45 2.09295 0.00048 0.00074 -0.00038 0.00036 2.09331 A46 1.81827 0.00098 -0.00078 0.00572 0.00494 1.82321 D1 -1.34440 0.00171 -0.00992 0.06091 0.05095 -1.29346 D2 1.77435 0.00080 -0.01029 0.00781 -0.00266 1.77170 D3 0.78199 -0.00108 -0.01077 0.03077 0.02020 0.80219 D4 -2.38244 -0.00199 -0.01113 -0.02233 -0.03340 -2.41584 D5 2.82511 0.00054 -0.00922 0.04171 0.03253 2.85764 D6 -0.33932 -0.00037 -0.00958 -0.01140 -0.02107 -0.36039 D7 1.99280 -0.00112 0.00506 0.09623 0.10136 2.09416 D8 -1.16336 -0.00103 0.00470 0.09584 0.10061 -1.06275 D9 -0.15229 0.00194 0.00562 0.12949 0.13504 -0.01725 D10 2.97474 0.00204 0.00526 0.12909 0.13429 3.10903 D11 -2.21732 0.00129 0.00316 0.12602 0.12917 -2.08815 D12 0.90971 0.00138 0.00280 0.12563 0.12842 1.03813 D13 0.38741 -0.00147 0.00224 -0.06434 -0.06206 0.32535 D14 -1.68651 -0.00069 0.00364 -0.07295 -0.06943 -1.75594 D15 2.49234 -0.00089 0.00261 -0.06787 -0.06519 2.42715 D16 -3.12663 -0.00063 -0.00014 -0.04186 -0.04190 3.11465 D17 -0.00404 -0.00060 -0.00016 -0.04473 -0.04477 -0.04881 D18 0.03892 0.00026 0.00020 0.01373 0.01381 0.05273 D19 -3.12168 0.00029 0.00019 0.01087 0.01094 -3.11073 D20 3.12222 0.00005 0.00084 0.00144 0.00225 3.12447 D21 -0.01774 -0.00001 0.00012 -0.00035 -0.00025 -0.01800 D22 -0.00110 0.00009 0.00084 0.00443 0.00528 0.00418 D23 -3.14106 0.00002 0.00012 0.00264 0.00277 -3.13829 D24 -3.12476 -0.00007 -0.00067 0.00001 -0.00068 -3.12543 D25 0.01951 0.00016 -0.00058 0.00555 0.00495 0.02446 D26 -0.00251 -0.00004 -0.00070 -0.00288 -0.00358 -0.00609 D27 -3.14143 0.00019 -0.00061 0.00266 0.00204 -3.13939 D28 0.00278 -0.00007 -0.00028 -0.00307 -0.00334 -0.00057 D29 -3.13725 -0.00009 -0.00090 -0.00203 -0.00292 -3.14017 D30 -3.14049 -0.00001 0.00047 -0.00123 -0.00077 -3.14126 D31 0.00267 -0.00002 -0.00015 -0.00020 -0.00035 0.00232 D32 -0.00083 0.00001 -0.00043 0.00012 -0.00030 -0.00113 D33 -3.13774 -0.00009 -0.00035 -0.00261 -0.00296 -3.14070 D34 3.13919 0.00002 0.00019 -0.00091 -0.00072 3.13847 D35 0.00228 -0.00008 0.00027 -0.00365 -0.00338 -0.00110 D36 -0.00280 0.00003 0.00057 0.00142 0.00199 -0.00081 D37 3.14096 -0.00007 0.00009 -0.00044 -0.00036 3.14059 D38 3.13412 0.00013 0.00049 0.00415 0.00465 3.13876 D39 -0.00532 0.00003 0.00001 0.00229 0.00230 -0.00302 D40 0.00447 -0.00002 -0.00001 -0.00003 -0.00004 0.00443 D41 -3.13975 -0.00025 -0.00009 -0.00548 -0.00560 3.13783 D42 -3.13927 0.00008 0.00048 0.00182 0.00230 -3.13697 D43 -0.00031 -0.00015 0.00039 -0.00363 -0.00326 -0.00357 D44 3.13952 -0.00002 0.00009 -0.00306 -0.00297 3.13655 D45 0.03653 -0.00011 0.00090 -0.00143 -0.00053 0.03600 D46 0.01251 -0.00011 0.00046 -0.00264 -0.00218 0.01033 D47 -3.09047 -0.00020 0.00127 -0.00101 0.00026 -3.09021 D48 -3.14075 0.00005 -0.00003 0.00321 0.00319 -3.13756 D49 0.00313 -0.00004 -0.00040 0.00216 0.00175 0.00488 D50 -0.01329 0.00012 -0.00038 0.00279 0.00242 -0.01087 D51 3.13059 0.00003 -0.00075 0.00174 0.00098 3.13158 D52 -0.00224 0.00004 -0.00018 0.00178 0.00159 -0.00065 D53 -3.13249 0.00000 0.00060 -0.00100 -0.00039 -3.13288 D54 3.10103 0.00010 -0.00099 0.00002 -0.00098 3.10004 D55 -0.02922 0.00006 -0.00021 -0.00276 -0.00297 -0.03219 D56 -0.00739 0.00002 -0.00018 -0.00102 -0.00119 -0.00858 D57 -3.13997 -0.00001 0.00058 -0.00266 -0.00208 3.14114 D58 3.12283 0.00006 -0.00097 0.00176 0.00079 3.12362 D59 -0.00976 0.00003 -0.00021 0.00012 -0.00009 -0.00985 D60 0.00661 -0.00001 0.00026 0.00117 0.00143 0.00805 D61 -3.13369 0.00000 0.00064 -0.00030 0.00034 -3.13334 D62 3.13920 0.00003 -0.00049 0.00281 0.00232 3.14151 D63 -0.00110 0.00003 -0.00012 0.00134 0.00123 0.00012 D64 0.00380 -0.00007 0.00002 -0.00210 -0.00208 0.00172 D65 -3.14008 0.00002 0.00040 -0.00104 -0.00064 -3.14072 D66 -3.13908 -0.00008 -0.00036 -0.00063 -0.00099 -3.14007 D67 0.00022 0.00001 0.00002 0.00043 0.00045 0.00067 Item Value Threshold Converged? Maximum Force 0.007744 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.425082 0.001800 NO RMS Displacement 0.096646 0.001200 NO Predicted change in Energy=-9.347572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184171 -0.309832 -0.172747 2 6 0 -0.192296 -0.441832 1.358606 3 6 0 1.003235 -0.111479 2.175469 4 6 0 0.899711 -0.228531 3.570916 5 6 0 1.998870 0.050240 4.376375 6 6 0 3.209073 0.446768 3.799812 7 6 0 3.314750 0.561794 2.412909 8 6 0 2.218222 0.281887 1.598850 9 1 0 2.315295 0.379441 0.521677 10 1 0 4.255850 0.871263 1.962427 11 1 0 4.068872 0.663899 4.430780 12 1 0 1.916100 -0.042620 5.457566 13 1 0 -0.049733 -0.537901 4.000420 14 8 0 -1.264964 -0.755856 1.889245 15 6 0 -0.245437 1.171823 -0.503633 16 6 0 0.762380 1.807926 -1.234031 17 6 0 0.671757 3.170054 -1.525853 18 6 0 -0.429983 3.906594 -1.088979 19 6 0 -1.445547 3.273439 -0.368105 20 6 0 -1.354330 1.913634 -0.077965 21 1 0 -2.148327 1.423200 0.483523 22 1 0 -2.310959 3.841524 -0.031503 23 1 0 -0.501429 4.968637 -1.315560 24 1 0 1.458368 3.653615 -2.102362 25 1 0 1.606915 1.231452 -1.612226 26 1 0 0.726227 -0.748379 -0.603434 27 8 0 -1.278965 -1.025334 -0.712270 28 1 0 -1.891816 -1.142776 0.044645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537053 0.000000 3 C 2.638825 1.485158 0.000000 4 C 3.898260 2.476347 1.404169 0.000000 5 C 5.058640 3.761685 2.421039 1.390909 0.000000 6 C 5.278994 4.280001 2.795684 2.416935 1.397945 7 C 4.437093 3.797130 2.419251 2.792491 2.418353 8 C 3.043054 2.528257 1.401221 2.426529 2.795787 9 H 2.684148 2.768204 2.167379 3.416339 3.881649 10 H 5.066333 4.677052 3.404507 3.880780 3.405170 11 H 6.342632 5.368282 3.884040 3.402848 2.159733 12 H 6.015228 4.626681 3.407378 2.151059 1.088323 13 H 4.181557 2.647402 2.149656 1.087027 2.164261 14 O 2.370414 1.237257 2.375263 2.791399 4.181892 15 C 1.519389 2.464679 3.222365 4.458062 5.487198 16 C 2.550918 3.562947 3.920054 5.220493 6.007914 17 C 3.830550 4.702384 4.957633 6.130204 6.806670 18 C 4.321823 4.995596 5.371745 6.370398 7.116241 19 C 3.803823 4.284321 4.891214 5.768875 6.690524 20 C 2.514371 2.993707 3.838901 4.794154 5.878549 21 H 2.700371 2.840805 3.892334 4.642279 5.851372 22 H 4.666576 4.976774 5.610779 6.312779 7.237254 23 H 5.410075 6.043170 6.344988 7.269897 7.927184 24 H 4.704281 5.610319 5.716898 6.897046 7.433067 25 H 2.766884 3.855241 4.063808 5.431082 6.116555 26 H 1.098471 2.187980 2.864381 4.210171 5.201530 27 O 1.414780 2.410363 3.792441 4.871059 6.147794 28 H 1.912357 2.259687 3.739694 4.589451 5.943451 6 7 8 9 10 6 C 0.000000 7 C 1.395672 0.000000 8 C 2.419340 1.394064 0.000000 9 H 3.398462 2.146840 1.085929 0.000000 10 H 2.156832 1.088289 2.152087 2.466456 0.000000 11 H 1.088357 2.156601 3.404507 4.293837 2.484095 12 H 2.158570 3.404626 3.884105 4.969959 4.304139 13 H 3.410224 3.879339 3.403412 4.305407 4.967615 14 O 5.011345 4.794185 3.646070 3.997173 5.756062 15 C 5.565877 4.642552 3.358875 2.869927 5.141339 16 C 5.760090 4.622511 3.531782 2.744927 4.826905 17 C 6.497459 5.413157 4.527342 3.831595 5.504385 18 C 7.008096 6.121595 5.232200 4.750955 6.362495 19 C 6.857630 6.143898 5.122646 4.828133 6.611184 20 C 6.165509 5.461889 4.270531 4.022371 6.060021 21 H 6.375965 5.857453 4.649011 4.584191 6.595852 22 H 7.528220 6.955601 5.986865 5.804675 7.478047 23 H 7.770596 6.919896 6.152715 5.689472 7.082751 24 H 6.941505 5.778683 5.064079 4.282537 5.664794 25 H 5.698491 4.423444 3.403877 2.404427 4.463713 26 H 5.194370 4.185132 2.852639 2.250108 4.654580 27 O 6.532110 5.778229 4.390947 4.051508 6.433137 28 H 6.530467 5.968464 4.619268 4.499387 6.747447 11 12 13 14 15 11 H 0.000000 12 H 2.487546 0.000000 13 H 4.311895 2.496613 0.000000 14 O 6.076587 4.833301 2.445681 0.000000 15 C 6.574168 6.456238 4.821614 3.237475 0.000000 16 C 6.658211 7.037973 5.793265 4.520836 1.397785 17 C 7.300868 7.787028 6.693965 5.552166 2.424686 18 C 7.824481 7.997353 6.767578 5.595127 2.802794 19 C 7.761946 7.499024 5.963105 4.622061 2.423927 20 C 7.162523 6.720473 4.934089 3.317240 1.400400 21 H 7.403441 6.588573 4.540769 2.739465 2.158392 22 H 8.409014 7.942574 6.367803 5.091098 3.408312 23 H 8.511101 8.765408 7.667179 6.604814 3.891086 24 H 7.644283 8.427584 7.555602 6.541628 3.408545 25 H 6.549906 7.190328 6.113665 4.945440 2.159570 26 H 6.205732 6.216882 4.673531 3.190352 2.154360 27 O 7.609456 7.017197 4.894697 2.615472 2.437049 28 H 7.617878 6.708971 4.405372 1.986252 2.892844 16 17 18 19 20 16 C 0.000000 17 C 1.395981 0.000000 18 C 2.418094 1.395414 0.000000 19 C 2.787920 2.415377 1.397110 0.000000 20 C 2.414151 2.789264 2.418358 1.393402 0.000000 21 H 3.401503 3.878397 3.404808 2.154659 1.089140 22 H 3.876469 3.403020 2.158833 1.088558 2.152686 23 H 3.404989 2.157658 1.088291 2.159335 3.404720 24 H 2.155218 1.088555 2.157965 3.403661 3.877755 25 H 1.090226 2.154103 3.402811 3.877509 3.404159 26 H 2.633183 4.025908 4.820928 4.576789 3.419232 27 O 3.530819 4.697713 5.018624 4.315744 3.007583 28 H 4.169702 5.257269 5.377564 4.457855 3.105732 21 22 23 24 25 21 H 0.000000 22 H 2.477900 0.000000 23 H 4.303382 2.488692 0.000000 24 H 4.966871 4.304834 2.487799 0.000000 25 H 4.304739 4.965974 4.301125 2.475717 0.000000 26 H 3.763016 5.533427 5.890545 4.707479 2.390188 27 O 2.860250 5.021430 6.074224 5.596241 3.772440 28 H 2.615845 5.002472 6.413478 6.232074 4.541288 26 27 28 26 H 0.000000 27 O 2.027152 0.000000 28 H 2.725749 0.980969 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 -0.694308 1.224631 0.995310 2 6 0 0.535253 1.381786 0.086456 3 6 0 1.603258 0.351033 0.035407 4 6 0 2.675917 0.557858 -0.846816 5 6 0 3.710148 -0.369699 -0.914850 6 6 0 3.685390 -1.509268 -0.105516 7 6 0 2.621193 -1.715789 0.773536 8 6 0 1.582089 -0.789524 0.849104 9 1 0 0.759364 -0.966184 1.535513 10 1 0 2.599840 -2.602847 1.403652 11 1 0 4.495491 -2.234124 -0.158806 12 1 0 4.540912 -0.206120 -1.598605 13 1 0 2.677056 1.449808 -1.468146 14 8 0 0.556635 2.365362 -0.663827 15 6 0 -1.597602 0.178350 0.364517 16 6 0 -1.938595 -1.001947 1.031170 17 6 0 -2.776067 -1.939833 0.424725 18 6 0 -3.279843 -1.702857 -0.854819 19 6 0 -2.951152 -0.519731 -1.521221 20 6 0 -2.115658 0.415998 -0.914648 21 1 0 -1.862218 1.337593 -1.436814 22 1 0 -3.347542 -0.326225 -2.516404 23 1 0 -3.932464 -2.433546 -1.328695 24 1 0 -3.041760 -2.851913 0.956203 25 1 0 -1.580789 -1.176543 2.046100 26 1 0 -0.402710 0.902731 2.004265 27 8 0 -1.339319 2.476111 1.134447 28 1 0 -1.003854 3.009548 0.382643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8265732 0.3826117 0.3157637 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 1012.9072517124 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.017008 0.007309 0.001651 Ang= 2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862281340 A.U. after 14 cycles NFock= 14 Conv=0.28D-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= 1152900624 words. Actual scratch disk usage= 1136998416 words. GetIJB would need an additional 55136752 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 = 0.1058199305D+00 E2= -0.2897588537D+00 alpha-beta T2 = 0.5401981413D+00 E2= -0.1551708855D+01 beta-beta T2 = 0.1058199305D+00 E2= -0.2897588537D+00 ANorm= 0.1323570173D+01 E2 = -0.2131226562D+01 EUMP2 = -0.68899350790251D+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=7.70D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.39D-04 Max=9.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.46D-05 Max=2.64D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.59D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.61D-06 Max=5.38D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.24D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.78D-07 Max=8.23D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.95D-07 Max=4.58D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.63D-08 Max=1.23D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.73D-08 Max=5.37D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.79D-09 Max=2.30D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.85D-09 Max=7.79D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.78D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.00D-10 Max=5.60D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.08D-10 Max=2.94D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.68D-11 Max=6.32D-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 0.002927762 -0.001416776 -0.001504555 2 6 -0.002320038 0.003198710 -0.000982047 3 6 -0.001029198 -0.000771008 -0.000475108 4 6 -0.001141773 -0.000290420 -0.000588091 5 6 0.000131943 0.000107649 0.001392378 6 6 0.001049223 0.000102298 0.000780796 7 6 0.001209188 0.000632125 -0.000562543 8 6 0.000832794 -0.000592847 -0.001685198 9 1 -0.000113075 0.000276318 0.000888194 10 1 -0.000641437 -0.000252961 0.000333576 11 1 -0.000551673 -0.000089142 -0.000334223 12 1 -0.000009266 0.000079350 -0.000758156 13 1 0.000288256 0.000114975 -0.000404577 14 8 0.000543753 -0.002112242 -0.000519703 15 6 -0.000335061 -0.000831516 0.001436444 16 6 0.000345582 -0.001329293 -0.001831954 17 6 0.000882396 0.000680013 -0.000729147 18 6 0.000044278 0.001296560 -0.000281147 19 6 -0.001052933 0.000674434 0.000166352 20 6 -0.000899199 -0.000353307 0.001407086 21 1 0.000684640 -0.000003474 -0.000297076 22 1 0.000603300 -0.000376196 -0.000225811 23 1 0.000071720 -0.000678696 0.000136432 24 1 -0.000518000 -0.000288882 0.000393515 25 1 -0.000254304 -0.000014687 0.000832907 26 1 0.000746656 0.001116541 0.001827633 27 8 -0.001616964 0.001273822 0.001433290 28 1 0.000121430 -0.000151346 0.000150732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198710 RMS 0.000982295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002929223 RMS 0.000606241 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -9.36D-04 DEPred=-9.35D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.2000D+00 1.0197D+00 Trust test= 1.00D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00838 0.01368 0.01785 0.01946 Eigenvalues --- 0.02527 0.02720 0.02770 0.02801 0.02812 Eigenvalues --- 0.02816 0.02824 0.02835 0.02837 0.02845 Eigenvalues --- 0.02846 0.02851 0.02852 0.02854 0.02858 Eigenvalues --- 0.02860 0.02860 0.02887 0.06669 0.07524 Eigenvalues --- 0.08034 0.15805 0.15975 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16086 0.16127 0.17893 0.20972 0.21982 Eigenvalues --- 0.21995 0.22001 0.22013 0.23417 0.23541 Eigenvalues --- 0.24803 0.25088 0.25931 0.28367 0.30814 Eigenvalues --- 0.32078 0.32839 0.33137 0.33146 0.33152 Eigenvalues --- 0.33154 0.33179 0.33186 0.33215 0.33281 Eigenvalues --- 0.35215 0.37685 0.43624 0.46401 0.50266 Eigenvalues --- 0.50312 0.50390 0.50547 0.55798 0.55906 Eigenvalues --- 0.56262 0.56444 0.56574 0.56685 0.56828 Eigenvalues --- 0.59209 0.62510 0.98647 RFO step: Lambda=-1.03693980D-03 EMin= 2.72864376D-03 Quartic linear search produced a step of 0.12000. Iteration 1 RMS(Cart)= 0.13255422 RMS(Int)= 0.00386271 Iteration 2 RMS(Cart)= 0.00700771 RMS(Int)= 0.00007903 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00007842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90461 -0.00293 -0.00018 -0.01107 -0.01126 2.89335 R2 2.87123 -0.00140 -0.00054 -0.00678 -0.00733 2.86390 R3 2.07581 -0.00054 0.00028 0.00037 0.00065 2.07646 R4 2.67355 -0.00001 -0.00023 -0.00123 -0.00146 2.67208 R5 2.80654 -0.00091 0.00056 -0.00096 -0.00041 2.80614 R6 2.33808 -0.00016 -0.00002 -0.00073 -0.00075 2.33732 R7 2.65349 -0.00057 -0.00003 -0.00227 -0.00230 2.65119 R8 2.64792 0.00124 -0.00018 0.00028 0.00010 2.64803 R9 2.62844 0.00081 0.00002 0.00043 0.00045 2.62888 R10 2.05418 -0.00044 -0.00003 -0.00083 -0.00086 2.05332 R11 2.64173 0.00057 0.00010 0.00021 0.00031 2.64205 R12 2.05663 -0.00076 -0.00002 -0.00162 -0.00164 2.05499 R13 2.63744 0.00067 0.00008 0.00035 0.00043 2.63787 R14 2.05670 -0.00065 -0.00001 -0.00131 -0.00132 2.05537 R15 2.63440 0.00074 0.00000 0.00022 0.00023 2.63463 R16 2.05657 -0.00076 -0.00003 -0.00165 -0.00168 2.05489 R17 2.05211 -0.00087 0.00053 0.00051 0.00104 2.05314 R18 2.64143 0.00017 -0.00022 -0.00197 -0.00218 2.63925 R19 2.64637 0.00037 0.00009 0.00001 0.00010 2.64647 R20 2.63802 0.00064 0.00007 0.00025 0.00033 2.63835 R21 2.06023 -0.00048 0.00025 0.00043 0.00069 2.06091 R22 2.63695 0.00064 0.00003 0.00011 0.00014 2.63709 R23 2.05707 -0.00071 -0.00002 -0.00150 -0.00152 2.05555 R24 2.64015 0.00086 0.00014 0.00101 0.00114 2.64130 R25 2.05657 -0.00070 -0.00002 -0.00142 -0.00143 2.05514 R26 2.63315 0.00075 -0.00005 -0.00004 -0.00010 2.63305 R27 2.05708 -0.00075 -0.00003 -0.00165 -0.00169 2.05539 R28 2.05818 -0.00065 0.00013 -0.00060 -0.00047 2.05771 R29 1.85376 0.00006 0.00027 0.00057 0.00084 1.85460 A1 1.87601 0.00127 -0.00133 -0.00555 -0.00698 1.86903 A2 1.93984 -0.00032 -0.00197 -0.01097 -0.01309 1.92675 A3 1.90966 -0.00203 0.00287 -0.00151 0.00138 1.91104 A4 1.91490 -0.00056 -0.00130 -0.00567 -0.00715 1.90775 A5 1.95943 -0.00039 0.00109 -0.00103 0.00006 1.95949 A6 1.86493 0.00198 0.00069 0.02438 0.02512 1.89005 A7 2.12307 -0.00046 -0.00310 -0.01370 -0.01731 2.10576 A8 2.04168 -0.00015 0.00228 0.00945 0.01122 2.05290 A9 2.11585 0.00069 0.00054 0.00845 0.00849 2.12434 A10 2.05863 -0.00095 0.00095 0.00148 0.00242 2.06105 A11 2.13424 0.00085 -0.00171 -0.00482 -0.00653 2.12771 A12 2.09011 0.00010 0.00075 0.00330 0.00406 2.09417 A13 2.09500 0.00013 -0.00050 -0.00183 -0.00233 2.09267 A14 2.07234 -0.00032 0.00018 0.00025 0.00043 2.07277 A15 2.11584 0.00019 0.00032 0.00158 0.00190 2.11774 A16 2.09686 0.00005 -0.00001 0.00003 0.00002 2.09688 A17 2.09219 -0.00008 0.00007 0.00017 0.00024 2.09243 A18 2.09413 0.00004 -0.00006 -0.00020 -0.00026 2.09388 A19 2.09298 -0.00007 0.00021 0.00078 0.00099 2.09397 A20 2.09599 -0.00001 -0.00009 -0.00058 -0.00067 2.09532 A21 2.09421 0.00008 -0.00012 -0.00020 -0.00032 2.09389 A22 2.09922 -0.00008 -0.00006 -0.00037 -0.00043 2.09879 A23 2.09468 0.00002 0.00000 -0.00020 -0.00020 2.09448 A24 2.08928 0.00006 0.00006 0.00057 0.00063 2.08991 A25 2.09219 -0.00013 -0.00040 -0.00193 -0.00234 2.08985 A26 2.10706 0.00013 -0.00027 0.00014 -0.00015 2.10690 A27 2.08391 -0.00001 0.00067 0.00172 0.00236 2.08627 A28 2.12763 -0.00143 -0.00022 -0.00712 -0.00736 2.12027 A29 2.07407 0.00083 -0.00011 0.00351 0.00337 2.07744 A30 2.08139 0.00059 0.00033 0.00346 0.00379 2.08518 A31 2.10188 -0.00012 -0.00021 -0.00146 -0.00166 2.10022 A32 2.09343 -0.00040 -0.00029 -0.00370 -0.00400 2.08942 A33 2.08715 0.00053 0.00049 0.00544 0.00592 2.09307 A34 2.09536 -0.00014 0.00000 -0.00059 -0.00059 2.09478 A35 2.09122 0.00010 -0.00003 0.00033 0.00030 2.09152 A36 2.09656 0.00005 0.00003 0.00028 0.00031 2.09687 A37 2.09008 0.00008 0.00011 0.00113 0.00125 2.09132 A38 2.09642 -0.00007 -0.00006 -0.00083 -0.00089 2.09553 A39 2.09666 -0.00001 -0.00005 -0.00029 -0.00035 2.09632 A40 2.09684 0.00001 -0.00011 -0.00037 -0.00048 2.09636 A41 2.09548 -0.00002 0.00004 -0.00002 0.00002 2.09549 A42 2.09087 0.00001 0.00007 0.00039 0.00046 2.09133 A43 2.10074 -0.00042 -0.00013 -0.00218 -0.00230 2.09844 A44 2.08913 -0.00016 0.00009 -0.00046 -0.00038 2.08876 A45 2.09331 0.00058 0.00004 0.00264 0.00268 2.09599 A46 1.82321 -0.00017 0.00059 0.00225 0.00285 1.82605 D1 -1.29346 -0.00047 0.00611 0.07157 0.07763 -1.21583 D2 1.77170 0.00070 -0.00032 0.13386 0.13348 1.90518 D3 0.80219 -0.00055 0.00242 0.05469 0.05720 0.85939 D4 -2.41584 0.00062 -0.00401 0.11698 0.11305 -2.30279 D5 2.85764 0.00043 0.00390 0.07712 0.08100 2.93864 D6 -0.36039 0.00160 -0.00253 0.13941 0.13686 -0.22353 D7 2.09416 0.00125 0.01216 0.12410 0.13628 2.23044 D8 -1.06275 0.00104 0.01207 0.11294 0.12506 -0.93769 D9 -0.01725 0.00119 0.01621 0.14407 0.16022 0.14297 D10 3.10903 0.00098 0.01612 0.13291 0.14899 -3.02516 D11 -2.08815 -0.00067 0.01550 0.11795 0.13345 -1.95470 D12 1.03813 -0.00088 0.01541 0.10680 0.12223 1.16036 D13 0.32535 -0.00002 -0.00745 -0.04604 -0.05352 0.27184 D14 -1.75594 0.00000 -0.00833 -0.03743 -0.04574 -1.80168 D15 2.42715 -0.00037 -0.00782 -0.04573 -0.05355 2.37361 D16 3.11465 0.00039 -0.00503 0.01768 0.01266 3.12731 D17 -0.04881 0.00038 -0.00537 0.01579 0.01042 -0.03839 D18 0.05273 -0.00079 0.00166 -0.04722 -0.04557 0.00716 D19 -3.11073 -0.00080 0.00131 -0.04912 -0.04781 3.12464 D20 3.12447 0.00007 0.00027 0.00245 0.00271 3.12717 D21 -0.01800 0.00001 -0.00003 -0.00022 -0.00025 -0.01825 D22 0.00418 0.00007 0.00063 0.00440 0.00504 0.00921 D23 -3.13829 0.00001 0.00033 0.00174 0.00208 -3.13621 D24 -3.12543 -0.00006 -0.00008 -0.00190 -0.00198 -3.12742 D25 0.02446 0.00017 0.00059 0.00851 0.00909 0.03355 D26 -0.00609 -0.00008 -0.00043 -0.00385 -0.00429 -0.01038 D27 -3.13939 0.00014 0.00024 0.00656 0.00679 -3.13260 D28 -0.00057 -0.00005 -0.00040 -0.00328 -0.00367 -0.00424 D29 -3.14017 -0.00006 -0.00035 -0.00238 -0.00272 3.14029 D30 -3.14126 0.00001 -0.00009 -0.00054 -0.00064 3.14129 D31 0.00232 0.00001 -0.00004 0.00036 0.00031 0.00263 D32 -0.00113 0.00004 -0.00004 0.00161 0.00158 0.00045 D33 -3.14070 -0.00003 -0.00036 -0.00196 -0.00231 3.14017 D34 3.13847 0.00004 -0.00009 0.00071 0.00063 3.13911 D35 -0.00110 -0.00002 -0.00041 -0.00286 -0.00326 -0.00436 D36 -0.00081 -0.00004 0.00024 -0.00107 -0.00084 -0.00165 D37 3.14059 -0.00004 -0.00004 -0.00173 -0.00178 3.13881 D38 3.13876 0.00002 0.00056 0.00249 0.00305 -3.14137 D39 -0.00302 0.00002 0.00028 0.00183 0.00211 -0.00091 D40 0.00443 0.00006 0.00000 0.00219 0.00218 0.00661 D41 3.13783 -0.00016 -0.00067 -0.00808 -0.00877 3.12906 D42 -3.13697 0.00006 0.00028 0.00285 0.00312 -3.13385 D43 -0.00357 -0.00016 -0.00039 -0.00743 -0.00783 -0.01140 D44 3.13655 -0.00019 -0.00036 -0.01046 -0.01080 3.12575 D45 0.03600 -0.00044 -0.00006 -0.01861 -0.01864 0.01737 D46 0.01033 0.00002 -0.00026 0.00074 0.00048 0.01081 D47 -3.09021 -0.00023 0.00003 -0.00741 -0.00736 -3.09758 D48 -3.13756 0.00026 0.00038 0.01228 0.01271 -3.12485 D49 0.00488 0.00019 0.00021 0.01005 0.01030 0.01518 D50 -0.01087 0.00004 0.00029 0.00133 0.00162 -0.00925 D51 3.13158 -0.00003 0.00012 -0.00090 -0.00080 3.13078 D52 -0.00065 -0.00005 0.00019 -0.00155 -0.00136 -0.00201 D53 -3.13288 -0.00008 -0.00005 -0.00421 -0.00427 -3.13714 D54 3.10004 0.00018 -0.00012 0.00635 0.00626 3.10630 D55 -0.03219 0.00015 -0.00036 0.00369 0.00336 -0.02883 D56 -0.00858 0.00003 -0.00014 0.00033 0.00018 -0.00840 D57 3.14114 0.00001 -0.00025 -0.00127 -0.00152 3.13961 D58 3.12362 0.00006 0.00010 0.00299 0.00309 3.12671 D59 -0.00985 0.00004 -0.00001 0.00139 0.00139 -0.00846 D60 0.00805 0.00003 0.00017 0.00173 0.00190 0.00995 D61 -3.13334 -0.00001 0.00004 -0.00043 -0.00039 -3.13373 D62 3.14151 0.00005 0.00028 0.00333 0.00361 -3.13807 D63 0.00012 0.00001 0.00015 0.00116 0.00132 0.00144 D64 0.00172 -0.00006 -0.00025 -0.00258 -0.00282 -0.00110 D65 -3.14072 0.00000 -0.00008 -0.00034 -0.00040 -3.14112 D66 -3.14007 -0.00002 -0.00012 -0.00042 -0.00054 -3.14061 D67 0.00067 0.00004 0.00005 0.00181 0.00188 0.00255 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.493367 0.001800 NO RMS Displacement 0.133348 0.001200 NO Predicted change in Energy=-6.215700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183600 -0.347147 -0.196669 2 6 0 -0.216441 -0.505115 1.325902 3 6 0 0.953821 -0.115588 2.152831 4 6 0 0.859047 -0.266760 3.544389 5 6 0 1.939171 0.070260 4.353733 6 6 0 3.120096 0.554276 3.782894 7 6 0 3.216417 0.700567 2.398025 8 6 0 2.139186 0.363809 1.579540 9 1 0 2.222697 0.493347 0.504050 10 1 0 4.133756 1.079423 1.953735 11 1 0 3.963227 0.818585 4.417138 12 1 0 1.865040 -0.045860 5.432425 13 1 0 -0.067671 -0.644899 3.967284 14 8 0 -1.254707 -0.944492 1.834597 15 6 0 -0.209008 1.139332 -0.490800 16 6 0 0.739592 1.733949 -1.325763 17 6 0 0.682398 3.102610 -1.595473 18 6 0 -0.327413 3.883693 -1.031933 19 6 0 -1.286021 3.290256 -0.205793 20 6 0 -1.227081 1.924604 0.064301 21 1 0 -1.974320 1.462561 0.707600 22 1 0 -2.079054 3.894050 0.229575 23 1 0 -0.371543 4.950209 -1.240073 24 1 0 1.422928 3.556562 -2.250260 25 1 0 1.509570 1.119057 -1.793124 26 1 0 0.737817 -0.782981 -0.607076 27 8 0 -1.286677 -1.024865 -0.765293 28 1 0 -1.893560 -1.186796 -0.011209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531096 0.000000 3 C 2.620591 1.484943 0.000000 4 C 3.884468 2.476928 1.402950 0.000000 5 C 5.038506 3.761048 2.418558 1.391146 0.000000 6 C 5.250133 4.276868 2.792592 2.417297 1.398111 7 C 4.403437 3.793103 2.417761 2.794112 2.419388 8 C 3.009271 2.523557 1.401276 2.428374 2.796842 9 H 2.643427 2.760754 2.167793 3.417742 3.883226 10 H 5.029802 4.672168 3.402893 3.881508 3.405086 11 H 6.312078 5.364471 3.880244 3.402293 2.158892 12 H 5.997866 4.626771 3.404544 2.150697 1.087453 13 H 4.176195 2.649258 2.148454 1.086571 2.165227 14 O 2.372790 1.236859 2.380326 2.801904 4.192448 15 C 1.515513 2.450442 3.148933 4.404610 5.406209 16 C 2.541278 3.599824 3.945541 5.266449 6.038503 17 C 3.821967 4.728427 4.947752 6.148336 6.794680 18 C 4.314899 4.983305 5.270534 6.290999 6.977469 19 C 3.800804 4.230240 4.709540 5.596208 6.446667 20 C 2.513526 2.918316 3.644266 4.611401 5.644730 21 H 2.701745 2.710016 3.626742 4.366451 5.527043 22 H 4.664996 4.901419 5.382791 6.077234 6.912031 23 H 5.402406 6.030658 6.239446 7.184859 7.774572 24 H 4.694370 5.654527 5.752560 6.965178 7.485555 25 H 2.750499 3.917317 4.171782 5.552721 6.250471 26 H 1.098815 2.173528 2.847658 4.185193 5.175027 27 O 1.414006 2.405960 3.789731 4.873624 6.148969 28 H 1.913994 2.250619 3.733381 4.589727 5.943294 6 7 8 9 10 6 C 0.000000 7 C 1.395901 0.000000 8 C 2.419345 1.394184 0.000000 9 H 3.399978 2.148851 1.086477 0.000000 10 H 2.156179 1.087400 2.151845 2.469254 0.000000 11 H 1.087656 2.156031 3.403808 4.295053 2.483037 12 H 2.157842 3.404549 3.884289 4.970668 4.302862 13 H 3.410847 3.880474 3.404266 4.305273 4.967862 14 O 5.018074 4.797355 3.646260 3.991250 5.757253 15 C 5.448824 4.502373 3.225176 2.705590 4.983868 16 C 5.758194 4.590113 3.503845 2.662125 4.764857 17 C 6.431423 5.304629 4.438915 3.686296 5.348087 18 C 6.793592 5.869892 5.029263 4.511846 6.056416 19 C 6.542865 5.810190 4.845983 4.542872 6.239017 20 C 5.882490 5.166160 4.007965 3.760698 5.746553 21 H 6.019592 5.511980 4.346086 4.312281 6.245658 22 H 7.128206 6.553054 5.663793 5.490463 7.035187 23 H 7.532992 6.645952 5.940458 5.443866 6.743969 24 H 6.949320 5.742810 5.037267 4.196325 5.581969 25 H 5.831359 4.544689 3.513073 2.485372 4.574591 26 H 5.170624 4.168334 2.839059 2.251329 4.643135 27 O 6.526817 5.767283 4.377578 4.028884 6.418897 28 H 6.524056 5.956376 4.604118 4.475707 6.732407 11 12 13 14 15 11 H 0.000000 12 H 2.486053 0.000000 13 H 4.311878 2.498170 0.000000 14 O 6.083157 4.846104 2.459098 0.000000 15 C 6.449673 6.386779 4.803954 3.292914 0.000000 16 C 6.649107 7.078661 5.858919 4.597733 1.396629 17 C 7.220256 7.791203 6.749125 5.647724 2.422678 18 C 7.582668 7.876303 6.750391 5.691066 2.799707 19 C 7.418576 7.269687 5.863821 4.700772 2.422325 20 C 6.863656 6.500823 4.814547 3.371413 1.400451 21 H 7.030636 6.272160 4.324609 2.753520 2.158001 22 H 7.968898 7.625510 6.214354 5.164023 3.406535 23 H 8.237997 8.630483 7.649454 6.706793 3.887237 24 H 7.642240 8.496855 7.650622 6.641932 3.406158 25 H 6.684166 7.327479 6.227482 5.005979 2.156378 26 H 6.181506 6.187855 4.646789 3.155631 2.145993 27 O 7.603775 7.021643 4.901799 2.601328 2.433200 28 H 7.611424 6.712821 4.410888 1.968209 2.911803 16 17 18 19 20 16 C 0.000000 17 C 1.396155 0.000000 18 C 2.417899 1.395487 0.000000 19 C 2.789181 2.416835 1.397714 0.000000 20 C 2.415870 2.790817 2.418504 1.393351 0.000000 21 H 3.401990 3.879698 3.405900 2.156040 1.088891 22 H 3.876838 3.403350 2.158647 1.087664 2.152183 23 H 3.403864 2.156553 1.087532 2.159039 3.404059 24 H 2.154892 1.087751 2.157552 3.404287 3.878534 25 H 1.090589 2.158185 3.405456 3.879310 3.404143 26 H 2.617527 4.009715 4.805524 4.565983 3.412124 27 O 3.468565 4.647850 5.008515 4.351242 3.064498 28 H 4.146360 5.248282 5.404124 4.522274 3.182878 21 22 23 24 25 21 H 0.000000 22 H 2.480245 0.000000 23 H 4.304185 2.488158 0.000000 24 H 4.967400 4.304341 2.486535 0.000000 25 H 4.302221 4.966902 4.303739 2.481513 0.000000 26 H 3.758527 5.523528 5.873741 4.690528 2.370667 27 O 2.971457 5.080684 6.063365 5.525989 3.670400 28 H 2.746326 5.089930 6.441233 6.205795 4.480343 26 27 28 26 H 0.000000 27 O 2.045022 0.000000 28 H 2.728053 0.981413 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 -0.701712 1.306544 0.936046 2 6 0 0.550510 1.429389 0.063634 3 6 0 1.570161 0.350002 0.046600 4 6 0 2.688178 0.510498 -0.785594 5 6 0 3.675032 -0.469482 -0.817917 6 6 0 3.557306 -1.610989 -0.019283 7 6 0 2.447297 -1.768951 0.812263 8 6 0 1.454430 -0.790993 0.851778 9 1 0 0.589710 -0.931345 1.494424 10 1 0 2.353972 -2.657803 1.431674 11 1 0 4.329076 -2.376898 -0.046679 12 1 0 4.540940 -0.345420 -1.463956 13 1 0 2.760083 1.405302 -1.397796 14 8 0 0.665143 2.443235 -0.635505 15 6 0 -1.563466 0.218533 0.327449 16 6 0 -2.040643 -0.847691 1.092983 17 6 0 -2.848504 -1.826955 0.511905 18 6 0 -3.185282 -1.742546 -0.839702 19 6 0 -2.720082 -0.670435 -1.606364 20 6 0 -1.912381 0.305418 -1.026054 21 1 0 -1.550519 1.140735 -1.623536 22 1 0 -2.986243 -0.596902 -2.658393 23 1 0 -3.813001 -2.505942 -1.293488 24 1 0 -3.219099 -2.651642 1.116680 25 1 0 -1.805536 -0.897234 2.156775 26 1 0 -0.427654 1.021963 1.961375 27 8 0 -1.367319 2.553159 0.984347 28 1 0 -0.979386 3.069983 0.245719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8051544 0.3996822 0.3235696 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 1017.3772848968 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.021277 0.013772 0.008563 Ang= 3.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.861769672 A.U. after 14 cycles NFock= 14 Conv=0.78D-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= 1161364960 words. Actual scratch disk usage= 1145445344 words. GetIJB would need an additional 55146668 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 = 0.1058876609D+00 E2= -0.2900081905D+00 alpha-beta T2 = 0.5400777440D+00 E2= -0.1552010623D+01 beta-beta T2 = 0.1058876609D+00 E2= -0.2900081905D+00 ANorm= 0.1323575863D+01 E2 = -0.2132027004D+01 EUMP2 = -0.68899379667602D+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=3.62D-03 Max=7.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=9.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.56D-05 Max=2.69D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.66D-05 Max=1.53D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.66D-06 Max=5.40D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-06 Max=2.42D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.75D-07 Max=7.26D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.42D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.14D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.16D-09 Max=2.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.64D-09 Max=9.31D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.24D-10 Max=1.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=5.81D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=2.82D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.61D-11 Max=9.57D-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 -0.000686521 0.001771096 0.000212236 2 6 0.001822804 -0.004950565 0.000137124 3 6 -0.002252701 -0.000067995 -0.000654672 4 6 -0.000421997 0.000051016 -0.000379756 5 6 0.000283041 0.000065421 0.000951113 6 6 0.000512449 0.000069467 0.000651204 7 6 0.000480978 0.000247920 -0.000384802 8 6 0.001537842 -0.000016468 -0.001033453 9 1 0.000230949 0.000246105 0.001738830 10 1 -0.000075500 -0.000162680 0.000036909 11 1 -0.000145360 -0.000037186 -0.000035150 12 1 -0.000024217 0.000005025 -0.000134105 13 1 0.000002831 -0.000008793 -0.000168380 14 8 -0.000170297 0.001732993 0.000485477 15 6 -0.001308831 -0.000347047 -0.000000186 16 6 -0.000071006 -0.000150272 -0.002355300 17 6 0.000928207 0.000193591 -0.000466757 18 6 -0.000267550 0.000629466 -0.000002614 19 6 -0.000371465 0.000755069 0.000150556 20 6 -0.000313170 0.000019596 0.000103789 21 1 -0.000015135 0.000083489 -0.000324583 22 1 0.000154351 0.000022628 -0.000008024 23 1 -0.000062129 -0.000177367 0.000014445 24 1 -0.000164843 0.000046268 0.000049252 25 1 -0.000188440 0.000387727 0.000738897 26 1 -0.000485480 -0.000853559 0.000825522 27 8 0.000064009 0.001055766 -0.000490320 28 1 0.001007182 -0.000610712 0.000342747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004950565 RMS 0.000877488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004566475 RMS 0.000938993 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.89D-04 DEPred=-6.22D-04 R= 4.65D-01 Trust test= 4.65D-01 RLast= 4.42D-01 DXMaxT set to 1.02D+00 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00348 0.00822 0.01326 0.01912 0.02280 Eigenvalues --- 0.02511 0.02722 0.02775 0.02802 0.02815 Eigenvalues --- 0.02818 0.02824 0.02833 0.02837 0.02845 Eigenvalues --- 0.02847 0.02850 0.02852 0.02854 0.02859 Eigenvalues --- 0.02860 0.02863 0.02890 0.07120 0.07869 Eigenvalues --- 0.07896 0.15799 0.15956 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16061 0.16148 0.18263 0.20191 0.21979 Eigenvalues --- 0.21994 0.22000 0.22009 0.23398 0.23611 Eigenvalues --- 0.24616 0.25081 0.26486 0.29777 0.30899 Eigenvalues --- 0.32026 0.32866 0.33139 0.33147 0.33152 Eigenvalues --- 0.33154 0.33179 0.33192 0.33214 0.33282 Eigenvalues --- 0.34876 0.38982 0.44404 0.46377 0.50269 Eigenvalues --- 0.50326 0.50409 0.50832 0.55695 0.55972 Eigenvalues --- 0.56262 0.56444 0.56575 0.56704 0.56835 Eigenvalues --- 0.59242 0.61754 0.98656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.28322711D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66952 0.33048 Iteration 1 RMS(Cart)= 0.04029330 RMS(Int)= 0.00018403 Iteration 2 RMS(Cart)= 0.00044635 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89335 0.00146 0.00372 -0.00354 0.00018 2.89354 R2 2.86390 0.00187 0.00242 -0.00054 0.00188 2.86579 R3 2.07646 -0.00038 -0.00021 -0.00119 -0.00141 2.07505 R4 2.67208 -0.00099 0.00048 -0.00077 -0.00029 2.67180 R5 2.80614 0.00053 0.00013 0.00078 0.00092 2.80705 R6 2.33732 -0.00027 0.00025 -0.00032 -0.00007 2.33726 R7 2.65119 0.00029 0.00076 -0.00035 0.00041 2.65161 R8 2.64803 0.00179 -0.00003 0.00284 0.00281 2.65084 R9 2.62888 0.00081 -0.00015 0.00147 0.00132 2.63021 R10 2.05332 -0.00006 0.00028 -0.00079 -0.00051 2.05281 R11 2.64205 0.00008 -0.00010 0.00075 0.00065 2.64269 R12 2.05499 -0.00013 0.00054 -0.00135 -0.00081 2.05418 R13 2.63787 0.00055 -0.00014 0.00136 0.00122 2.63909 R14 2.05537 -0.00014 0.00044 -0.00121 -0.00077 2.05460 R15 2.63463 0.00067 -0.00008 0.00134 0.00127 2.63589 R16 2.05489 -0.00014 0.00056 -0.00139 -0.00084 2.05405 R17 2.05314 -0.00167 -0.00034 -0.00231 -0.00265 2.05049 R18 2.63925 0.00145 0.00072 0.00103 0.00175 2.64100 R19 2.64647 0.00078 -0.00003 0.00155 0.00152 2.64799 R20 2.63835 0.00055 -0.00011 0.00121 0.00110 2.63945 R21 2.06091 -0.00067 -0.00023 -0.00108 -0.00131 2.05961 R22 2.63709 0.00058 -0.00005 0.00122 0.00117 2.63826 R23 2.05555 -0.00012 0.00050 -0.00128 -0.00077 2.05478 R24 2.64130 0.00027 -0.00038 0.00134 0.00096 2.64226 R25 2.05514 -0.00017 0.00047 -0.00132 -0.00084 2.05430 R26 2.63305 0.00093 0.00003 0.00150 0.00152 2.63458 R27 2.05539 -0.00010 0.00056 -0.00129 -0.00073 2.05465 R28 2.05771 -0.00022 0.00016 -0.00118 -0.00103 2.05668 R29 1.85460 -0.00026 -0.00028 0.00021 -0.00007 1.85453 A1 1.86903 0.00426 0.00231 0.01271 0.01505 1.88408 A2 1.92675 -0.00127 0.00432 -0.01250 -0.00818 1.91857 A3 1.91104 -0.00148 -0.00046 -0.00362 -0.00409 1.90695 A4 1.90775 0.00025 0.00236 -0.00001 0.00242 1.91017 A5 1.95949 -0.00215 -0.00002 -0.00534 -0.00535 1.95414 A6 1.89005 0.00036 -0.00830 0.00826 -0.00008 1.88997 A7 2.10576 0.00457 0.00572 0.00116 0.00693 2.11269 A8 2.05290 -0.00171 -0.00371 0.00130 -0.00236 2.05055 A9 2.12434 -0.00287 -0.00280 -0.00260 -0.00535 2.11898 A10 2.06105 -0.00266 -0.00080 -0.00540 -0.00620 2.05485 A11 2.12771 0.00385 0.00216 0.00613 0.00828 2.13599 A12 2.09417 -0.00119 -0.00134 -0.00079 -0.00213 2.09204 A13 2.09267 0.00093 0.00077 0.00130 0.00208 2.09474 A14 2.07277 -0.00062 -0.00014 -0.00223 -0.00237 2.07040 A15 2.11774 -0.00031 -0.00063 0.00092 0.00029 2.11803 A16 2.09688 -0.00003 -0.00001 -0.00037 -0.00038 2.09650 A17 2.09243 -0.00002 -0.00008 -0.00001 -0.00009 2.09234 A18 2.09388 0.00005 0.00009 0.00038 0.00047 2.09434 A19 2.09397 -0.00024 -0.00033 -0.00031 -0.00064 2.09333 A20 2.09532 0.00006 0.00022 -0.00019 0.00004 2.09536 A21 2.09389 0.00018 0.00011 0.00049 0.00060 2.09449 A22 2.09879 0.00026 0.00014 0.00056 0.00070 2.09949 A23 2.09448 -0.00012 0.00007 -0.00035 -0.00028 2.09420 A24 2.08991 -0.00014 -0.00021 -0.00021 -0.00042 2.08949 A25 2.08985 0.00027 0.00077 -0.00040 0.00038 2.09023 A26 2.10690 0.00037 0.00005 0.00129 0.00135 2.10825 A27 2.08627 -0.00064 -0.00078 -0.00103 -0.00181 2.08446 A28 2.12027 -0.00036 0.00243 -0.00757 -0.00517 2.11510 A29 2.07744 0.00108 -0.00112 0.00654 0.00539 2.08283 A30 2.08518 -0.00073 -0.00125 0.00060 -0.00066 2.08451 A31 2.10022 0.00043 0.00055 0.00034 0.00089 2.10110 A32 2.08942 -0.00031 0.00132 -0.00338 -0.00209 2.08734 A33 2.09307 -0.00012 -0.00196 0.00347 0.00149 2.09455 A34 2.09478 -0.00012 0.00019 -0.00085 -0.00065 2.09413 A35 2.09152 0.00018 -0.00010 0.00090 0.00080 2.09232 A36 2.09687 -0.00006 -0.00010 -0.00005 -0.00015 2.09672 A37 2.09132 0.00005 -0.00041 0.00063 0.00021 2.09153 A38 2.09553 0.00002 0.00029 -0.00022 0.00008 2.09560 A39 2.09632 -0.00007 0.00011 -0.00041 -0.00029 2.09603 A40 2.09636 0.00013 0.00016 0.00021 0.00037 2.09673 A41 2.09549 -0.00014 -0.00001 -0.00051 -0.00052 2.09498 A42 2.09133 0.00002 -0.00015 0.00030 0.00015 2.09148 A43 2.09844 0.00024 0.00076 -0.00098 -0.00022 2.09822 A44 2.08876 -0.00008 0.00012 -0.00037 -0.00025 2.08851 A45 2.09599 -0.00016 -0.00089 0.00135 0.00046 2.09645 A46 1.82605 -0.00108 -0.00094 -0.00267 -0.00361 1.82245 D1 -1.21583 -0.00128 -0.02565 0.01300 -0.01261 -1.22844 D2 1.90518 -0.00208 -0.04411 0.00551 -0.03859 1.86659 D3 0.85939 0.00085 -0.01890 0.01359 -0.00535 0.85404 D4 -2.30279 0.00005 -0.03736 0.00610 -0.03133 -2.33412 D5 2.93864 -0.00040 -0.02677 0.01383 -0.01290 2.92574 D6 -0.22353 -0.00120 -0.04523 0.00634 -0.03888 -0.26242 D7 2.23044 0.00088 -0.04504 0.06538 0.02036 2.25080 D8 -0.93769 0.00042 -0.04133 0.04665 0.00533 -0.93236 D9 0.14297 -0.00020 -0.05295 0.07299 0.02003 0.16300 D10 -3.02516 -0.00066 -0.04924 0.05426 0.00500 -3.02016 D11 -1.95470 0.00056 -0.04410 0.06604 0.02194 -1.93276 D12 1.16036 0.00010 -0.04039 0.04731 0.00691 1.16727 D13 0.27184 0.00110 0.01769 -0.02721 -0.00951 0.26233 D14 -1.80168 -0.00189 0.01512 -0.03735 -0.02224 -1.82392 D15 2.37361 -0.00109 0.01770 -0.03955 -0.02186 2.35175 D16 3.12731 -0.00059 -0.00418 -0.01166 -0.01583 3.11149 D17 -0.03839 -0.00078 -0.00344 -0.01474 -0.01817 -0.05656 D18 0.00716 0.00023 0.01506 -0.00391 0.01113 0.01829 D19 3.12464 0.00003 0.01580 -0.00699 0.00879 3.13343 D20 3.12717 -0.00012 -0.00089 -0.00152 -0.00240 3.12477 D21 -0.01825 -0.00009 0.00008 -0.00184 -0.00175 -0.02000 D22 0.00921 0.00000 -0.00166 0.00139 -0.00027 0.00894 D23 -3.13621 0.00003 -0.00069 0.00108 0.00038 -3.13583 D24 -3.12742 0.00025 0.00066 0.00265 0.00331 -3.12411 D25 0.03355 0.00030 -0.00300 0.01091 0.00792 0.04147 D26 -0.01038 0.00003 0.00142 -0.00055 0.00087 -0.00951 D27 -3.13260 0.00008 -0.00224 0.00772 0.00548 -3.12712 D28 -0.00424 -0.00004 0.00121 -0.00215 -0.00094 -0.00518 D29 3.14029 0.00000 0.00090 -0.00103 -0.00013 3.14016 D30 3.14129 -0.00007 0.00021 -0.00182 -0.00160 3.13968 D31 0.00263 -0.00003 -0.00010 -0.00069 -0.00080 0.00184 D32 0.00045 0.00003 -0.00052 0.00206 0.00154 0.00199 D33 3.14017 0.00003 0.00076 -0.00064 0.00013 3.14030 D34 3.13911 -0.00001 -0.00021 0.00094 0.00073 3.13984 D35 -0.00436 -0.00001 0.00108 -0.00176 -0.00068 -0.00504 D36 -0.00165 -0.00001 0.00028 -0.00123 -0.00095 -0.00260 D37 3.13881 0.00003 0.00059 -0.00130 -0.00071 3.13810 D38 -3.14137 0.00000 -0.00101 0.00147 0.00046 -3.14091 D39 -0.00091 0.00004 -0.00070 0.00140 0.00070 -0.00021 D40 0.00661 -0.00002 -0.00072 0.00047 -0.00024 0.00637 D41 3.12906 -0.00006 0.00290 -0.00767 -0.00476 3.12430 D42 -3.13385 -0.00006 -0.00103 0.00055 -0.00049 -3.13434 D43 -0.01140 -0.00009 0.00259 -0.00760 -0.00500 -0.01640 D44 3.12575 -0.00020 0.00357 -0.01257 -0.00897 3.11678 D45 0.01737 -0.00051 0.00616 -0.02741 -0.02122 -0.00385 D46 0.01081 0.00023 -0.00016 0.00615 0.00599 0.01680 D47 -3.09758 -0.00008 0.00243 -0.00868 -0.00626 -3.10383 D48 -3.12485 0.00023 -0.00420 0.01441 0.01024 -3.11461 D49 0.01518 0.00015 -0.00340 0.01127 0.00789 0.02307 D50 -0.00925 -0.00021 -0.00053 -0.00407 -0.00460 -0.01385 D51 3.13078 -0.00029 0.00026 -0.00721 -0.00695 3.12383 D52 -0.00201 -0.00013 0.00045 -0.00477 -0.00431 -0.00632 D53 -3.13714 -0.00010 0.00141 -0.00560 -0.00419 -3.14133 D54 3.10630 0.00017 -0.00207 0.00997 0.00792 3.11422 D55 -0.02883 0.00020 -0.00111 0.00914 0.00804 -0.02079 D56 -0.00840 0.00002 -0.00006 0.00126 0.00119 -0.00720 D57 3.13961 0.00005 0.00050 0.00071 0.00121 3.14082 D58 3.12671 -0.00001 -0.00102 0.00210 0.00108 3.12779 D59 -0.00846 0.00002 -0.00046 0.00154 0.00109 -0.00737 D60 0.00995 0.00000 -0.00063 0.00081 0.00018 0.01013 D61 -3.13373 0.00004 0.00013 0.00048 0.00061 -3.13312 D62 -3.13807 -0.00004 -0.00119 0.00136 0.00017 -3.13790 D63 0.00144 0.00001 -0.00044 0.00103 0.00060 0.00204 D64 -0.00110 0.00011 0.00093 0.00061 0.00155 0.00045 D65 -3.14112 0.00018 0.00013 0.00377 0.00391 -3.13721 D66 -3.14061 0.00006 0.00018 0.00094 0.00112 -3.13949 D67 0.00255 0.00014 -0.00062 0.00409 0.00348 0.00603 Item Value Threshold Converged? Maximum Force 0.004566 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.128630 0.001800 NO RMS Displacement 0.040089 0.001200 NO Predicted change in Energy=-2.603358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171646 -0.324578 -0.192401 2 6 0 -0.195994 -0.497874 1.328759 3 6 0 0.974853 -0.121069 2.161605 4 6 0 0.863684 -0.274434 3.551930 5 6 0 1.938920 0.045132 4.375931 6 6 0 3.133789 0.513550 3.820466 7 6 0 3.247546 0.663211 2.436630 8 6 0 2.174867 0.344461 1.603939 9 1 0 2.272976 0.481371 0.532016 10 1 0 4.174788 1.030311 2.004269 11 1 0 3.972643 0.764010 4.465218 12 1 0 1.849894 -0.073270 5.452817 13 1 0 -0.072965 -0.641537 3.961775 14 8 0 -1.242732 -0.914463 1.839175 15 6 0 -0.214377 1.160963 -0.494297 16 6 0 0.713635 1.751188 -1.356616 17 6 0 0.640754 3.115653 -1.646094 18 6 0 -0.368015 3.896383 -1.078680 19 6 0 -1.308422 3.307106 -0.228144 20 6 0 -1.232753 1.945773 0.062931 21 1 0 -1.967291 1.486537 0.721759 22 1 0 -2.100076 3.910552 0.209240 23 1 0 -0.425599 4.958626 -1.302468 24 1 0 1.366896 3.566353 -2.318328 25 1 0 1.485404 1.136253 -1.819329 26 1 0 0.751335 -0.754698 -0.603324 27 8 0 -1.270939 -1.010911 -0.757634 28 1 0 -1.863511 -1.191950 0.003407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531193 0.000000 3 C 2.626255 1.485428 0.000000 4 C 3.885156 2.472920 1.403169 0.000000 5 C 5.045873 3.760049 2.420804 1.391845 0.000000 6 C 5.266067 4.280074 2.795634 2.417934 1.398452 7 C 4.424749 3.799140 2.419891 2.793899 2.419797 8 C 3.029946 2.531053 1.402763 2.428353 2.798073 9 H 2.674044 2.773001 2.168783 3.417196 3.882986 10 H 5.054955 4.679251 3.404411 3.880853 3.405065 11 H 6.328788 5.367239 3.882878 3.402658 2.158885 12 H 6.001522 4.623181 3.405886 2.150918 1.087027 13 H 4.167419 2.639801 2.146957 1.086301 2.165807 14 O 2.371178 1.236823 2.377207 2.789293 4.180773 15 C 1.516509 2.464876 3.179888 4.426572 5.440670 16 C 2.539277 3.618970 3.993927 5.312201 6.105248 17 C 3.822095 4.754732 5.008648 6.209818 6.883177 18 C 4.317472 5.013467 5.333165 6.352585 7.064479 19 C 3.805610 4.259028 4.761998 5.642201 6.510239 20 C 2.519055 2.940851 3.681004 4.636538 5.681014 21 H 2.709274 2.728339 3.648803 4.373249 5.539775 22 H 4.670813 4.930830 5.433312 6.121402 6.972537 23 H 5.404534 6.062134 6.305899 7.253437 7.872584 24 H 4.693189 5.679948 5.815546 7.033121 7.585467 25 H 2.743490 3.925293 4.205871 5.588112 6.306938 26 H 1.098069 2.167103 2.845396 4.184425 5.181030 27 O 1.413855 2.402447 3.789110 4.865322 6.145886 28 H 1.911303 2.240293 3.723025 4.568528 5.925186 6 7 8 9 10 6 C 0.000000 7 C 1.396547 0.000000 8 C 2.420974 1.394854 0.000000 9 H 3.399403 2.147185 1.085075 0.000000 10 H 2.156222 1.086957 2.151822 2.466932 0.000000 11 H 1.087249 2.156640 3.405134 4.294045 2.483556 12 H 2.158081 3.404882 3.885096 4.970001 4.302965 13 H 3.411373 3.879978 3.403576 4.304371 4.966922 14 O 5.011853 4.796728 3.649685 4.002151 5.758378 15 C 5.499686 4.563223 3.282949 2.775264 5.052195 16 C 5.847313 4.689681 3.588727 2.758788 4.877990 17 C 6.547476 5.429408 4.538251 3.787843 5.492103 18 C 6.907085 5.990249 5.126289 4.607763 6.193222 19 C 6.627853 5.903223 4.926164 4.624828 6.342953 20 C 5.936078 5.229961 4.068264 3.828139 5.817934 21 H 6.047289 5.550962 4.386348 4.361906 6.291113 22 H 7.209294 6.641051 5.739105 5.566602 7.133851 23 H 7.659791 6.776683 6.041534 5.540167 6.894180 24 H 7.079994 5.880025 5.139803 4.296807 5.744615 25 H 5.908656 4.630561 3.580650 2.564754 4.675886 26 H 5.182129 4.181250 2.847209 2.265448 4.658951 27 O 6.533346 5.781238 4.391769 4.055790 6.438217 28 H 6.515495 5.956937 4.607684 4.493323 6.738171 11 12 13 14 15 11 H 0.000000 12 H 2.486454 0.000000 13 H 4.312303 2.498704 0.000000 14 O 6.075648 4.830150 2.438909 0.000000 15 C 6.502730 6.415038 4.808907 3.287856 0.000000 16 C 6.744583 7.140596 5.884655 4.598494 1.397557 17 C 7.347097 7.875645 6.787789 5.651234 2.424603 18 C 7.706352 7.958500 6.788664 5.694141 2.801362 19 C 7.508969 7.326337 5.888426 4.701039 2.423572 20 C 6.919020 6.529175 4.820817 3.366911 1.401256 21 H 7.058211 6.275891 4.314496 2.745616 2.158124 22 H 8.055556 7.679075 6.237966 5.164542 3.407502 23 H 8.378874 8.725349 7.694052 6.710499 3.888444 24 H 7.788423 8.594815 7.695404 6.646254 3.407846 25 H 6.769080 7.381051 6.245816 5.003280 2.155360 26 H 6.194627 6.192578 4.640303 3.157155 2.148079 27 O 7.610760 7.013450 4.883073 2.598753 2.429548 28 H 7.602251 6.688565 4.379234 1.957654 2.916085 16 17 18 19 20 16 C 0.000000 17 C 1.396737 0.000000 18 C 2.418486 1.396106 0.000000 19 C 2.789811 2.417959 1.398222 0.000000 20 C 2.416899 2.792742 2.419902 1.394158 0.000000 21 H 3.402506 3.881062 3.406849 2.156593 1.088347 22 H 3.877077 3.403862 2.158466 1.087276 2.152676 23 H 3.404180 2.156788 1.087087 2.158950 3.404863 24 H 2.155565 1.087341 2.157675 3.404909 3.880057 25 H 1.089898 2.159044 3.406177 3.879425 3.403909 26 H 2.616932 4.009889 4.807438 4.569640 3.416583 27 O 3.453477 4.633839 4.999987 4.350521 3.068675 28 H 4.141667 5.248585 5.412814 4.539080 3.201048 21 22 23 24 25 21 H 0.000000 22 H 2.481161 0.000000 23 H 4.304615 2.487487 0.000000 24 H 4.968357 4.304297 2.486652 0.000000 25 H 4.301271 4.966639 4.304604 2.483632 0.000000 26 H 3.764294 5.527691 5.875035 4.689523 2.364998 27 O 2.985089 5.083613 6.053661 5.508655 3.651703 28 H 2.775084 5.112129 6.449999 6.202212 4.467452 26 27 28 26 H 0.000000 27 O 2.044272 0.000000 28 H 2.719694 0.981377 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 -0.694720 1.281001 0.940091 2 6 0 0.563628 1.411183 0.077442 3 6 0 1.590201 0.337848 0.053067 4 6 0 2.697977 0.512808 -0.790204 5 6 0 3.698382 -0.453832 -0.835251 6 6 0 3.605280 -1.597875 -0.036398 7 6 0 2.505335 -1.771892 0.806326 8 6 0 1.498909 -0.807489 0.857810 9 1 0 0.642595 -0.964540 1.505460 10 1 0 2.430544 -2.662346 1.425174 11 1 0 4.386766 -2.352876 -0.073316 12 1 0 4.554933 -0.316642 -1.490328 13 1 0 2.750803 1.409797 -1.400671 14 8 0 0.666542 2.417793 -0.633807 15 6 0 -1.575679 0.211784 0.323253 16 6 0 -2.082075 -0.840405 1.091125 17 6 0 -2.916036 -1.799778 0.512347 18 6 0 -3.254160 -1.706433 -0.838975 19 6 0 -2.763038 -0.646511 -1.607344 20 6 0 -1.927876 0.308654 -1.029555 21 1 0 -1.549041 1.135825 -1.626858 22 1 0 -3.030722 -0.566327 -2.658098 23 1 0 -3.902549 -2.452757 -1.291024 24 1 0 -3.305628 -2.614859 1.117470 25 1 0 -1.838485 -0.898482 2.151865 26 1 0 -0.419625 0.983949 1.960796 27 8 0 -1.348365 2.533091 1.003377 28 1 0 -0.941779 3.057816 0.280568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8154865 0.3898831 0.3192199 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 1014.7412604131 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002815 -0.001646 0.001521 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) = -686.862673691 A.U. after 13 cycles NFock= 13 Conv=0.41D-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= 1156928416 words. Actual scratch disk usage= 1141049760 words. GetIJB would need an additional 55141556 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 = 0.1058491836D+00 E2= -0.2898541834D+00 alpha-beta T2 = 0.5400930963D+00 E2= -0.1551695849D+01 beta-beta T2 = 0.1058491836D+00 E2= -0.2898541834D+00 ANorm= 0.1323552592D+01 E2 = -0.2131404215D+01 EUMP2 = -0.68899407790652D+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=3.62D-03 Max=7.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.39D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=9.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.74D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.63D-05 Max=1.54D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.69D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.49D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-06 Max=2.43D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.75D-07 Max=7.67D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.92D-07 Max=4.64D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.42D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.59D-08 Max=5.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.16D-09 Max=2.50D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.63D-09 Max=9.04D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.24D-10 Max=1.85D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.93D-10 Max=5.76D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.04D-10 Max=2.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.54D-11 Max=8.75D-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 -0.000080117 0.000475132 0.000368295 2 6 0.000673300 0.000155721 0.000449695 3 6 -0.000880695 -0.000368909 -0.000585587 4 6 0.000291831 0.000074165 -0.000007842 5 6 0.000113120 0.000106246 -0.000017857 6 6 -0.000147570 -0.000148235 0.000060374 7 6 -0.000311461 0.000108251 -0.000029100 8 6 0.000341173 -0.000153912 0.000221756 9 1 -0.000057622 0.000213078 -0.000004783 10 1 0.000143017 -0.000032535 -0.000107517 11 1 0.000109294 0.000003569 0.000062954 12 1 -0.000043982 -0.000005408 0.000146406 13 1 -0.000028910 -0.000027931 0.000074062 14 8 -0.000133730 -0.000135546 0.000259249 15 6 -0.000489023 -0.000310866 0.000448309 16 6 0.000015269 0.000065508 -0.000868352 17 6 0.000233306 -0.000127186 0.000214463 18 6 -0.000177188 -0.000264270 -0.000027010 19 6 0.000288631 0.000012483 -0.000042905 20 6 0.000231646 -0.000030949 -0.000334567 21 1 -0.000159001 -0.000050171 0.000031380 22 1 -0.000070749 0.000101598 0.000106712 23 1 -0.000051737 0.000130685 -0.000038960 24 1 0.000000548 0.000082063 -0.000163475 25 1 0.000015699 0.000277779 0.000273421 26 1 0.000154934 -0.000422730 -0.000014824 27 8 -0.000238278 0.000536160 -0.000597981 28 1 0.000258298 -0.000263793 0.000123685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880695 RMS 0.000269033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791227 RMS 0.000174190 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.81D-04 DEPred=-2.60D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.73D-02 DXNew= 1.7149D+00 2.9198D-01 Trust test= 1.08D+00 RLast= 9.73D-02 DXMaxT set to 1.02D+00 ITU= 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00316 0.00841 0.01215 0.01874 0.02328 Eigenvalues --- 0.02574 0.02704 0.02752 0.02794 0.02805 Eigenvalues --- 0.02815 0.02824 0.02834 0.02840 0.02845 Eigenvalues --- 0.02847 0.02850 0.02852 0.02854 0.02859 Eigenvalues --- 0.02860 0.02867 0.02906 0.07089 0.07836 Eigenvalues --- 0.07983 0.15793 0.15977 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16026 Eigenvalues --- 0.16052 0.16134 0.17629 0.19761 0.21969 Eigenvalues --- 0.21990 0.21996 0.22004 0.23342 0.23597 Eigenvalues --- 0.24808 0.25060 0.26401 0.29426 0.30978 Eigenvalues --- 0.32136 0.33039 0.33113 0.33141 0.33149 Eigenvalues --- 0.33155 0.33176 0.33183 0.33204 0.33282 Eigenvalues --- 0.35285 0.38710 0.45265 0.46273 0.50306 Eigenvalues --- 0.50335 0.50375 0.50698 0.55805 0.56008 Eigenvalues --- 0.56244 0.56467 0.56588 0.56671 0.56823 Eigenvalues --- 0.59285 0.61826 0.98746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.23758702D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21103 -0.11828 -0.09275 Iteration 1 RMS(Cart)= 0.02072347 RMS(Int)= 0.00011894 Iteration 2 RMS(Cart)= 0.00018199 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89354 0.00054 -0.00101 0.00204 0.00103 2.89457 R2 2.86579 -0.00003 -0.00028 -0.00060 -0.00088 2.86490 R3 2.07505 0.00030 -0.00024 0.00142 0.00118 2.07623 R4 2.67180 0.00004 -0.00020 -0.00002 -0.00021 2.67159 R5 2.80705 -0.00054 0.00016 -0.00175 -0.00160 2.80545 R6 2.33726 0.00027 -0.00008 0.00024 0.00016 2.33741 R7 2.65161 0.00021 -0.00013 0.00015 0.00002 2.65163 R8 2.65084 0.00012 0.00060 -0.00012 0.00048 2.65132 R9 2.63021 0.00007 0.00032 -0.00005 0.00027 2.63048 R10 2.05281 0.00006 -0.00019 0.00030 0.00011 2.05293 R11 2.64269 -0.00014 0.00017 -0.00053 -0.00036 2.64233 R12 2.05418 0.00015 -0.00032 0.00061 0.00028 2.05447 R13 2.63909 0.00008 0.00030 -0.00008 0.00022 2.63931 R14 2.05460 0.00012 -0.00029 0.00052 0.00023 2.05483 R15 2.63589 -0.00010 0.00029 -0.00049 -0.00020 2.63569 R16 2.05405 0.00015 -0.00033 0.00062 0.00029 2.05434 R17 2.05049 0.00003 -0.00046 0.00047 0.00001 2.05050 R18 2.64100 0.00060 0.00017 0.00093 0.00110 2.64210 R19 2.64799 -0.00022 0.00033 -0.00074 -0.00041 2.64758 R20 2.63945 -0.00011 0.00026 -0.00045 -0.00018 2.63927 R21 2.05961 -0.00026 -0.00021 -0.00072 -0.00093 2.05868 R22 2.63826 -0.00001 0.00026 -0.00029 -0.00003 2.63823 R23 2.05478 0.00014 -0.00030 0.00056 0.00026 2.05503 R24 2.64226 -0.00013 0.00031 -0.00051 -0.00021 2.64205 R25 2.05430 0.00014 -0.00031 0.00058 0.00027 2.05457 R26 2.63458 0.00003 0.00031 -0.00025 0.00006 2.63463 R27 2.05465 0.00015 -0.00031 0.00060 0.00029 2.05495 R28 2.05668 0.00015 -0.00026 0.00070 0.00044 2.05712 R29 1.85453 -0.00001 0.00006 -0.00009 -0.00002 1.85451 A1 1.88408 0.00079 0.00253 0.00509 0.00762 1.89171 A2 1.91857 -0.00034 -0.00294 -0.00217 -0.00512 1.91345 A3 1.90695 0.00017 -0.00073 0.00298 0.00226 1.90921 A4 1.91017 0.00008 -0.00015 0.00072 0.00057 1.91073 A5 1.95414 -0.00073 -0.00112 -0.00406 -0.00520 1.94895 A6 1.88997 0.00002 0.00231 -0.00258 -0.00027 1.88970 A7 2.11269 0.00017 -0.00014 -0.00077 -0.00096 2.11174 A8 2.05055 0.00012 0.00054 0.00179 0.00230 2.05284 A9 2.11898 -0.00028 -0.00034 -0.00056 -0.00095 2.11804 A10 2.05485 0.00013 -0.00108 0.00141 0.00033 2.05518 A11 2.13599 0.00017 0.00114 -0.00038 0.00076 2.13676 A12 2.09204 -0.00030 -0.00007 -0.00104 -0.00111 2.09092 A13 2.09474 0.00020 0.00022 0.00086 0.00108 2.09583 A14 2.07040 -0.00004 -0.00046 0.00030 -0.00016 2.07025 A15 2.11803 -0.00016 0.00024 -0.00116 -0.00093 2.11711 A16 2.09650 -0.00005 -0.00008 -0.00029 -0.00037 2.09612 A17 2.09234 0.00000 0.00000 0.00001 0.00001 2.09235 A18 2.09434 0.00005 0.00007 0.00028 0.00036 2.09470 A19 2.09333 -0.00004 -0.00004 -0.00025 -0.00029 2.09304 A20 2.09536 0.00003 -0.00005 0.00021 0.00015 2.09551 A21 2.09449 0.00001 0.00010 0.00004 0.00013 2.09462 A22 2.09949 0.00009 0.00011 0.00034 0.00045 2.09995 A23 2.09420 0.00000 -0.00008 0.00015 0.00007 2.09427 A24 2.08949 -0.00009 -0.00003 -0.00049 -0.00053 2.08896 A25 2.09023 0.00010 -0.00014 0.00038 0.00024 2.09047 A26 2.10825 -0.00004 0.00027 -0.00019 0.00007 2.10832 A27 2.08446 -0.00007 -0.00016 -0.00027 -0.00044 2.08402 A28 2.11510 -0.00002 -0.00177 -0.00035 -0.00216 2.11294 A29 2.08283 0.00017 0.00145 0.00058 0.00199 2.08482 A30 2.08451 -0.00016 0.00021 -0.00051 -0.00032 2.08419 A31 2.10110 0.00006 0.00003 0.00042 0.00045 2.10155 A32 2.08734 0.00007 -0.00081 0.00044 -0.00039 2.08694 A33 2.09455 -0.00013 0.00086 -0.00077 0.00007 2.09462 A34 2.09413 -0.00008 -0.00019 -0.00045 -0.00063 2.09349 A35 2.09232 0.00010 0.00020 0.00061 0.00080 2.09313 A36 2.09672 -0.00001 0.00000 -0.00018 -0.00019 2.09653 A37 2.09153 0.00006 0.00016 0.00022 0.00038 2.09191 A38 2.09560 0.00000 -0.00007 0.00008 0.00002 2.09562 A39 2.09603 -0.00006 -0.00009 -0.00030 -0.00039 2.09564 A40 2.09673 0.00009 0.00003 0.00020 0.00023 2.09696 A41 2.09498 -0.00005 -0.00011 -0.00014 -0.00025 2.09472 A42 2.09148 -0.00004 0.00007 -0.00005 0.00002 2.09150 A43 2.09822 0.00004 -0.00026 0.00011 -0.00014 2.09808 A44 2.08851 0.00001 -0.00009 0.00029 0.00019 2.08870 A45 2.09645 -0.00005 0.00035 -0.00040 -0.00006 2.09639 A46 1.82245 -0.00023 -0.00050 -0.00124 -0.00174 1.82071 D1 -1.22844 -0.00029 0.00454 0.00074 0.00528 -1.22315 D2 1.86659 -0.00017 0.00424 0.01177 0.01602 1.88261 D3 0.85404 0.00009 0.00418 0.00340 0.00756 0.86160 D4 -2.33412 0.00021 0.00387 0.01443 0.01830 -2.31582 D5 2.92574 0.00001 0.00479 0.00076 0.00555 2.93129 D6 -0.26242 0.00013 0.00449 0.01179 0.01628 -0.24613 D7 2.25080 0.00003 0.01694 0.00579 0.02273 2.27354 D8 -0.93236 -0.00011 0.01272 -0.00204 0.01070 -0.92166 D9 0.16300 -0.00008 0.01909 0.00498 0.02407 0.18707 D10 -3.02016 -0.00022 0.01487 -0.00284 0.01203 -3.00813 D11 -1.93276 0.00031 0.01701 0.01034 0.02734 -1.90541 D12 1.16727 0.00018 0.01279 0.00252 0.01531 1.18258 D13 0.26233 0.00009 -0.00697 -0.01852 -0.02549 0.23683 D14 -1.82392 -0.00055 -0.00894 -0.02429 -0.03322 -1.85714 D15 2.35175 -0.00021 -0.00958 -0.02093 -0.03052 2.32123 D16 3.11149 0.00016 -0.00217 0.00961 0.00744 3.11893 D17 -0.05656 0.00015 -0.00287 0.00915 0.00627 -0.05029 D18 0.01829 0.00003 -0.00188 -0.00191 -0.00378 0.01451 D19 3.13343 0.00001 -0.00258 -0.00238 -0.00495 3.12848 D20 3.12477 -0.00003 -0.00026 -0.00144 -0.00169 3.12308 D21 -0.02000 -0.00001 -0.00039 -0.00069 -0.00108 -0.02108 D22 0.00894 -0.00002 0.00041 -0.00099 -0.00058 0.00835 D23 -3.13583 -0.00001 0.00027 -0.00025 0.00003 -3.13580 D24 -3.12411 0.00003 0.00051 0.00140 0.00191 -3.12219 D25 0.04147 0.00011 0.00252 0.00520 0.00771 0.04919 D26 -0.00951 0.00002 -0.00021 0.00096 0.00074 -0.00877 D27 -3.12712 0.00010 0.00179 0.00476 0.00654 -3.12058 D28 -0.00518 -0.00002 -0.00054 -0.00067 -0.00121 -0.00639 D29 3.14016 0.00001 -0.00028 0.00045 0.00017 3.14033 D30 3.13968 -0.00003 -0.00040 -0.00145 -0.00184 3.13784 D31 0.00184 -0.00001 -0.00014 -0.00032 -0.00046 0.00138 D32 0.00199 0.00005 0.00047 0.00237 0.00284 0.00484 D33 3.14030 0.00003 -0.00019 0.00121 0.00103 3.14133 D34 3.13984 0.00003 0.00021 0.00125 0.00146 3.14129 D35 -0.00504 0.00001 -0.00045 0.00009 -0.00036 -0.00540 D36 -0.00260 -0.00005 -0.00028 -0.00241 -0.00269 -0.00529 D37 3.13810 0.00000 -0.00031 -0.00038 -0.00069 3.13741 D38 -3.14091 -0.00003 0.00038 -0.00125 -0.00088 3.14140 D39 -0.00021 0.00002 0.00034 0.00078 0.00113 0.00092 D40 0.00637 0.00002 0.00015 0.00075 0.00090 0.00727 D41 3.12430 -0.00006 -0.00182 -0.00300 -0.00481 3.11949 D42 -3.13434 -0.00003 0.00019 -0.00128 -0.00109 -3.13543 D43 -0.01640 -0.00011 -0.00178 -0.00503 -0.00681 -0.02321 D44 3.11678 -0.00010 -0.00289 -0.00553 -0.00839 3.10839 D45 -0.00385 -0.00020 -0.00621 -0.01047 -0.01664 -0.02049 D46 0.01680 0.00004 0.00131 0.00228 0.00358 0.02038 D47 -3.10383 -0.00007 -0.00200 -0.00267 -0.00467 -3.10850 D48 -3.11461 0.00008 0.00334 0.00457 0.00794 -3.10667 D49 0.02307 0.00007 0.00262 0.00417 0.00682 0.02989 D50 -0.01385 -0.00005 -0.00082 -0.00311 -0.00394 -0.01779 D51 3.12383 -0.00007 -0.00154 -0.00351 -0.00506 3.11877 D52 -0.00632 -0.00004 -0.00104 -0.00198 -0.00301 -0.00934 D53 -3.14133 0.00003 -0.00128 0.00067 -0.00062 3.14124 D54 3.11422 0.00007 0.00225 0.00299 0.00527 3.11949 D55 -0.02079 0.00014 0.00201 0.00564 0.00766 -0.01313 D56 -0.00720 0.00006 0.00027 0.00250 0.00276 -0.00444 D57 3.14082 0.00004 0.00011 0.00134 0.00145 -3.14091 D58 3.12779 0.00000 0.00051 -0.00015 0.00037 3.12816 D59 -0.00737 -0.00003 0.00036 -0.00131 -0.00094 -0.00832 D60 0.01013 -0.00008 0.00021 -0.00334 -0.00313 0.00699 D61 -3.13312 -0.00003 0.00009 -0.00122 -0.00112 -3.13424 D62 -3.13790 -0.00005 0.00037 -0.00219 -0.00182 -3.13972 D63 0.00204 0.00000 0.00025 -0.00006 0.00019 0.00223 D64 0.00045 0.00008 0.00006 0.00367 0.00374 0.00419 D65 -3.13721 0.00009 0.00079 0.00406 0.00486 -3.13235 D66 -3.13949 0.00003 0.00019 0.00155 0.00173 -3.13776 D67 0.00603 0.00004 0.00091 0.00194 0.00286 0.00889 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.086783 0.001800 NO RMS Displacement 0.020697 0.001200 NO Predicted change in Energy=-3.154692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170041 -0.316349 -0.187181 2 6 0 -0.195408 -0.499169 1.333396 3 6 0 0.972941 -0.122429 2.168268 4 6 0 0.865812 -0.292760 3.556947 5 6 0 1.939934 0.024100 4.383682 6 6 0 3.131134 0.505704 3.832110 7 6 0 3.240781 0.674335 2.450009 8 6 0 2.169173 0.358573 1.614979 9 1 0 2.263229 0.514794 0.545332 10 1 0 4.165032 1.052375 2.020293 11 1 0 3.969757 0.753283 4.478478 12 1 0 1.852984 -0.108019 5.459294 13 1 0 -0.067360 -0.671560 3.964234 14 8 0 -1.235927 -0.934166 1.841366 15 6 0 -0.210684 1.168368 -0.491067 16 6 0 0.703634 1.749071 -1.375149 17 6 0 0.629056 3.110932 -1.675778 18 6 0 -0.370200 3.897986 -1.100369 19 6 0 -1.296945 3.318608 -0.228487 20 6 0 -1.219757 1.959668 0.073316 21 1 0 -1.946792 1.507315 0.745481 22 1 0 -2.080514 3.927795 0.215827 23 1 0 -0.430483 4.958213 -1.333503 24 1 0 1.344481 3.554529 -2.364251 25 1 0 1.470176 1.129714 -1.839492 26 1 0 0.753735 -0.748722 -0.595616 27 8 0 -1.268949 -0.996665 -0.760101 28 1 0 -1.851134 -1.202873 0.002536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531738 0.000000 3 C 2.625291 1.484582 0.000000 4 C 3.884848 2.472442 1.403182 0.000000 5 C 5.045859 3.760019 2.421695 1.391988 0.000000 6 C 5.265760 4.280096 2.796555 2.417632 1.398260 7 C 4.423791 3.798859 2.420188 2.793038 2.419525 8 C 3.029063 2.531058 1.403018 2.427802 2.798238 9 H 2.673607 2.773817 2.169059 3.416832 3.883070 10 H 5.053633 4.678948 3.404630 3.880147 3.404999 11 H 6.328540 5.367381 3.883922 3.402632 2.158907 12 H 6.001559 4.622980 3.406690 2.151177 1.087178 13 H 4.167849 2.639588 2.146920 1.086362 2.165434 14 O 2.373356 1.236906 2.375895 2.787817 4.179442 15 C 1.516042 2.471757 3.184209 4.436232 5.449559 16 C 2.537821 3.633053 4.016321 5.340500 6.137434 17 C 3.821090 4.771551 5.034835 6.246806 6.925604 18 C 4.316780 5.028791 5.352733 6.385974 7.100601 19 C 3.805855 4.269459 4.768390 5.661184 6.527118 20 C 2.519924 2.946688 3.678569 4.643136 5.684129 21 H 2.711541 2.727447 3.633900 4.365244 5.526579 22 H 4.671733 4.939696 5.435065 6.136531 6.983828 23 H 5.403970 6.078703 6.328106 7.291749 7.915211 24 H 4.692239 5.698800 5.848230 7.077524 7.638920 25 H 2.740718 3.936324 4.228148 5.613398 6.338055 26 H 1.098694 2.164310 2.842419 4.179024 5.176653 27 O 1.413742 2.404730 3.790212 4.867195 6.147959 28 H 1.909972 2.237815 3.719295 4.565516 5.922170 6 7 8 9 10 6 C 0.000000 7 C 1.396661 0.000000 8 C 2.421298 1.394749 0.000000 9 H 3.399449 2.146825 1.085080 0.000000 10 H 2.156496 1.087110 2.151533 2.466042 0.000000 11 H 1.087371 2.156925 3.405514 4.294037 2.484001 12 H 2.158251 3.404975 3.885413 4.970233 4.303348 13 H 3.410831 3.879189 3.403270 4.304413 4.966286 14 O 5.010739 4.795689 3.649264 4.002909 5.757492 15 C 5.504247 4.561426 3.279469 2.760711 5.046512 16 C 5.878287 4.714234 3.608622 2.764782 4.898539 17 C 6.586686 5.457127 4.558127 3.787319 5.513776 18 C 6.935147 6.003024 5.133125 4.592305 6.197126 19 C 6.633910 5.895547 4.916721 4.597283 6.326612 20 C 5.930666 5.215089 4.052786 3.800217 5.797401 21 H 6.026262 5.523603 4.360826 4.330062 6.259913 22 H 7.207599 6.625161 5.723357 5.534009 7.108515 23 H 7.693732 6.792993 6.050492 5.525403 6.900890 24 H 7.133187 5.921873 5.169964 4.306944 5.782778 25 H 5.942662 4.662856 3.607856 2.587362 4.708096 26 H 5.179804 4.181664 2.848912 2.275259 4.660888 27 O 6.535002 5.782276 4.392990 4.057702 6.438735 28 H 6.512132 5.953288 4.604449 4.491435 6.734370 11 12 13 14 15 11 H 0.000000 12 H 2.486879 0.000000 13 H 4.311953 2.498100 0.000000 14 O 6.074618 4.828384 2.437433 0.000000 15 C 6.507286 6.426094 4.822405 3.303335 0.000000 16 C 6.776732 7.174914 5.912943 4.616019 1.398139 17 C 7.388752 7.922682 6.826564 5.675499 2.425336 18 C 7.736144 8.001237 6.828079 5.723022 2.801340 19 C 7.514956 7.349468 5.917114 4.730127 2.423312 20 C 6.913167 6.536499 4.836386 3.391245 1.401040 21 H 7.036291 6.266389 4.317422 2.768957 2.158242 22 H 8.053168 7.697672 6.265574 5.195612 3.407404 23 H 8.415621 8.776276 7.739007 6.741564 3.888565 24 H 7.846146 8.653363 7.739694 6.670391 3.408976 25 H 6.804877 7.412880 6.268320 5.013114 2.155234 26 H 6.192354 6.187147 4.633831 3.151512 2.148551 27 O 7.612429 7.015485 4.885576 2.602428 2.424804 28 H 7.598907 6.685462 4.377122 1.957545 2.925322 16 17 18 19 20 16 C 0.000000 17 C 1.396641 0.000000 18 C 2.417945 1.396089 0.000000 19 C 2.789372 2.418111 1.398110 0.000000 20 C 2.416989 2.793358 2.419992 1.394188 0.000000 21 H 3.402981 3.881891 3.407068 2.156779 1.088581 22 H 3.876793 3.403999 2.158340 1.087431 2.152844 23 H 3.403902 2.156901 1.087230 2.158732 3.404904 24 H 2.156082 1.087477 2.157659 3.405037 3.880803 25 H 1.089406 2.158590 3.405381 3.878602 3.403440 26 H 2.617088 4.009890 4.807275 4.569819 3.417238 27 O 3.436340 4.616626 4.988099 4.347985 3.071955 28 H 4.139907 5.251380 5.424788 4.561172 3.225727 21 22 23 24 25 21 H 0.000000 22 H 2.481359 0.000000 23 H 4.304657 2.486924 0.000000 24 H 4.969306 4.304268 2.486617 0.000000 25 H 4.301203 4.965984 4.304177 2.484130 0.000000 26 H 3.765779 5.528221 5.875028 4.689885 2.364113 27 O 2.999360 5.085409 6.040893 5.487867 3.631718 28 H 2.811803 5.140221 6.462371 6.200525 4.457031 26 27 28 26 H 0.000000 27 O 2.044452 0.000000 28 H 2.710975 0.981364 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 -0.688847 1.279043 0.930413 2 6 0 0.575449 1.408872 0.075473 3 6 0 1.596574 0.331493 0.052262 4 6 0 2.715075 0.509077 -0.776194 5 6 0 3.712975 -0.460478 -0.818508 6 6 0 3.607360 -1.610336 -0.029963 7 6 0 2.495888 -1.788455 0.796819 8 6 0 1.492113 -0.821282 0.845142 9 1 0 0.625150 -0.984334 1.476955 10 1 0 2.410716 -2.683829 1.407441 11 1 0 4.387095 -2.367472 -0.063648 12 1 0 4.577620 -0.320117 -1.462435 13 1 0 2.778905 1.411349 -1.377868 14 8 0 0.694382 2.423476 -0.621930 15 6 0 -1.574524 0.213236 0.315582 16 6 0 -2.107932 -0.818584 1.093796 17 6 0 -2.954253 -1.770767 0.521350 18 6 0 -3.280631 -1.688394 -0.833550 19 6 0 -2.762956 -0.649008 -1.612268 20 6 0 -1.915778 0.299240 -1.040537 21 1 0 -1.519901 1.113212 -1.645302 22 1 0 -3.020943 -0.578413 -2.666290 23 1 0 -3.939781 -2.428199 -1.281076 24 1 0 -3.364471 -2.570209 1.133902 25 1 0 -1.869042 -0.869903 2.155448 26 1 0 -0.414667 0.982810 1.952273 27 8 0 -1.344073 2.530246 0.992361 28 1 0 -0.916229 3.063395 0.288246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8190140 0.3877104 0.3176738 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 1014.1220583935 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= 4.61D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000459 0.001116 0.002580 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862777953 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 55139514 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 = 0.1058396854D+00 E2= -0.2898320012D+00 alpha-beta T2 = 0.5401049974D+00 E2= -0.1551672872D+01 beta-beta T2 = 0.1058396854D+00 E2= -0.2898320012D+00 ANorm= 0.1323549912D+01 E2 = -0.2131336875D+01 EUMP2 = -0.68899411482736D+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=3.62D-03 Max=7.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.00D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.76D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.55D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.71D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.58D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.48D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.73D-07 Max=7.70D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.39D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.57D-08 Max=4.80D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.04D-09 Max=2.48D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.58D-09 Max=8.84D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.11D-10 Max=1.85D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.91D-10 Max=5.81D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.01D-10 Max=2.65D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.46D-11 Max=9.12D-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 0.000365636 0.000479665 0.000155819 2 6 0.000420619 -0.000366617 0.000069004 3 6 -0.000201273 0.000116335 -0.000241234 4 6 0.000137956 -0.000101218 0.000200534 5 6 -0.000024469 0.000006855 -0.000079971 6 6 -0.000008116 -0.000038574 -0.000005094 7 6 -0.000104137 0.000063204 0.000002194 8 6 0.000094491 0.000076367 0.000175934 9 1 -0.000065646 0.000055760 -0.000103392 10 1 0.000049844 -0.000024790 -0.000036208 11 1 0.000046800 0.000002141 0.000001262 12 1 -0.000038336 -0.000000626 0.000028615 13 1 -0.000015233 -0.000005417 0.000040582 14 8 -0.000287514 0.000160103 -0.000239964 15 6 -0.000039977 -0.000213052 -0.000017671 16 6 -0.000032609 0.000124473 -0.000133551 17 6 0.000152890 -0.000074903 0.000207457 18 6 -0.000168464 -0.000052362 -0.000067822 19 6 0.000141779 0.000055882 0.000056370 20 6 0.000047835 -0.000158950 -0.000188314 21 1 -0.000029152 -0.000011621 0.000028393 22 1 -0.000025463 0.000019911 0.000034380 23 1 -0.000013575 0.000048852 0.000007964 24 1 -0.000037441 -0.000013468 -0.000095214 25 1 0.000105551 0.000038369 -0.000024297 26 1 0.000178016 -0.000086359 0.000098821 27 8 -0.000495146 0.000170701 0.000081062 28 1 -0.000154868 -0.000270661 0.000044339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495146 RMS 0.000149928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502542 RMS 0.000108998 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.69D-05 DEPred=-3.15D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.48D-02 DXNew= 1.7149D+00 2.5442D-01 Trust test= 1.17D+00 RLast= 8.48D-02 DXMaxT set to 1.02D+00 ITU= 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00245 0.00852 0.01138 0.01849 0.02436 Eigenvalues --- 0.02535 0.02707 0.02745 0.02793 0.02805 Eigenvalues --- 0.02820 0.02825 0.02832 0.02840 0.02844 Eigenvalues --- 0.02845 0.02848 0.02852 0.02858 0.02859 Eigenvalues --- 0.02862 0.02866 0.02921 0.07200 0.07906 Eigenvalues --- 0.08011 0.15764 0.15931 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16018 Eigenvalues --- 0.16085 0.16288 0.17456 0.19607 0.21983 Eigenvalues --- 0.21996 0.22003 0.22061 0.23413 0.23611 Eigenvalues --- 0.25019 0.25293 0.27390 0.29690 0.32087 Eigenvalues --- 0.32103 0.33008 0.33140 0.33149 0.33153 Eigenvalues --- 0.33168 0.33181 0.33200 0.33276 0.33315 Eigenvalues --- 0.35237 0.38220 0.45719 0.47103 0.50178 Eigenvalues --- 0.50322 0.50462 0.50800 0.55736 0.56069 Eigenvalues --- 0.56252 0.56492 0.56594 0.56655 0.56844 Eigenvalues --- 0.59480 0.61879 0.98720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.64111383D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07143 0.03817 -0.06020 -0.04941 Iteration 1 RMS(Cart)= 0.01561660 RMS(Int)= 0.00006702 Iteration 2 RMS(Cart)= 0.00011030 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89457 -0.00018 -0.00046 -0.00013 -0.00059 2.89398 R2 2.86490 -0.00020 -0.00022 -0.00070 -0.00092 2.86399 R3 2.07623 0.00015 -0.00004 0.00092 0.00088 2.07711 R4 2.67159 0.00050 -0.00012 0.00093 0.00081 2.67240 R5 2.80545 -0.00007 -0.00003 -0.00085 -0.00088 2.80457 R6 2.33741 0.00009 -0.00003 0.00005 0.00002 2.33743 R7 2.65163 0.00019 -0.00007 0.00020 0.00013 2.65176 R8 2.65132 0.00001 0.00035 -0.00016 0.00018 2.65151 R9 2.63048 -0.00005 0.00019 -0.00023 -0.00004 2.63043 R10 2.05293 0.00003 -0.00009 0.00023 0.00014 2.05307 R11 2.64233 0.00003 0.00006 -0.00027 -0.00021 2.64212 R12 2.05447 0.00003 -0.00015 0.00030 0.00015 2.05462 R13 2.63931 0.00000 0.00017 -0.00021 -0.00004 2.63927 R14 2.05483 0.00004 -0.00013 0.00029 0.00016 2.05499 R15 2.63569 -0.00006 0.00014 -0.00040 -0.00026 2.63543 R16 2.05434 0.00005 -0.00015 0.00036 0.00020 2.05454 R17 2.05050 0.00010 -0.00024 0.00036 0.00012 2.05062 R18 2.64210 0.00017 0.00016 0.00039 0.00056 2.64266 R19 2.64758 -0.00014 0.00014 -0.00061 -0.00046 2.64712 R20 2.63927 -0.00006 0.00012 -0.00036 -0.00023 2.63904 R21 2.05868 0.00006 -0.00018 0.00005 -0.00013 2.05855 R22 2.63823 0.00007 0.00013 -0.00012 0.00001 2.63824 R23 2.05503 0.00003 -0.00014 0.00028 0.00014 2.05518 R24 2.64205 -0.00007 0.00015 -0.00044 -0.00030 2.64175 R25 2.05457 0.00005 -0.00014 0.00034 0.00019 2.05476 R26 2.63463 0.00001 0.00017 -0.00022 -0.00005 2.63458 R27 2.05495 0.00004 -0.00014 0.00033 0.00019 2.05514 R28 2.05712 0.00004 -0.00010 0.00038 0.00028 2.05740 R29 1.85451 0.00018 0.00003 0.00020 0.00023 1.85474 A1 1.89171 0.00029 0.00185 0.00244 0.00429 1.89600 A2 1.91345 -0.00008 -0.00191 -0.00072 -0.00264 1.91082 A3 1.90921 -0.00026 -0.00022 -0.00167 -0.00188 1.90732 A4 1.91073 -0.00003 -0.00005 0.00130 0.00126 1.91199 A5 1.94895 -0.00013 -0.00095 -0.00250 -0.00345 1.94550 A6 1.88970 0.00021 0.00121 0.00113 0.00234 1.89205 A7 2.11174 0.00005 -0.00016 0.00028 0.00010 2.11184 A8 2.05284 -0.00040 0.00046 -0.00149 -0.00105 2.05180 A9 2.11804 0.00035 -0.00024 0.00102 0.00077 2.11881 A10 2.05518 0.00019 -0.00054 0.00096 0.00042 2.05560 A11 2.13676 -0.00013 0.00064 -0.00042 0.00022 2.13697 A12 2.09092 -0.00007 -0.00011 -0.00055 -0.00066 2.09026 A13 2.09583 -0.00002 0.00019 0.00022 0.00041 2.09624 A14 2.07025 0.00004 -0.00025 0.00040 0.00015 2.07040 A15 2.11711 -0.00002 0.00006 -0.00063 -0.00057 2.11654 A16 2.09612 0.00003 -0.00007 0.00006 -0.00001 2.09612 A17 2.09235 -0.00005 0.00000 -0.00024 -0.00024 2.09211 A18 2.09470 0.00002 0.00006 0.00018 0.00024 2.09494 A19 2.09304 0.00000 -0.00004 -0.00015 -0.00020 2.09284 A20 2.09551 0.00003 -0.00002 0.00025 0.00023 2.09574 A21 2.09462 -0.00002 0.00006 -0.00010 -0.00004 2.09458 A22 2.09995 0.00000 0.00009 0.00005 0.00014 2.10009 A23 2.09427 0.00001 -0.00004 0.00013 0.00009 2.09436 A24 2.08896 -0.00002 -0.00005 -0.00018 -0.00024 2.08873 A25 2.09047 0.00006 -0.00006 0.00037 0.00031 2.09077 A26 2.10832 -0.00009 0.00015 -0.00042 -0.00028 2.10804 A27 2.08402 0.00003 -0.00011 0.00001 -0.00011 2.08391 A28 2.11294 0.00027 -0.00108 0.00116 0.00005 2.11299 A29 2.08482 -0.00026 0.00090 -0.00101 -0.00014 2.08468 A30 2.08419 -0.00002 0.00009 -0.00028 -0.00020 2.08399 A31 2.10155 -0.00005 0.00005 -0.00002 0.00002 2.10157 A32 2.08694 0.00011 -0.00045 0.00070 0.00023 2.08717 A33 2.09462 -0.00006 0.00046 -0.00066 -0.00022 2.09440 A34 2.09349 0.00003 -0.00015 0.00006 -0.00009 2.09341 A35 2.09313 -0.00002 0.00016 0.00003 0.00019 2.09331 A36 2.09653 -0.00001 -0.00001 -0.00011 -0.00012 2.09641 A37 2.09191 -0.00001 0.00011 -0.00002 0.00009 2.09200 A38 2.09562 0.00003 -0.00003 0.00018 0.00014 2.09576 A39 2.09564 -0.00001 -0.00008 -0.00015 -0.00023 2.09541 A40 2.09696 0.00000 0.00003 -0.00005 -0.00001 2.09695 A41 2.09472 0.00001 -0.00007 0.00006 -0.00001 2.09471 A42 2.09150 -0.00001 0.00004 -0.00001 0.00003 2.09153 A43 2.09808 0.00005 -0.00015 0.00031 0.00016 2.09824 A44 2.08870 -0.00002 -0.00003 0.00003 -0.00001 2.08869 A45 2.09639 -0.00003 0.00018 -0.00033 -0.00015 2.09624 A46 1.82071 0.00036 -0.00038 0.00181 0.00143 1.82214 D1 -1.22315 0.00002 0.00283 0.01035 0.01319 -1.20997 D2 1.88261 -0.00008 0.00351 0.00460 0.00812 1.89073 D3 0.86160 0.00010 0.00278 0.01296 0.01574 0.87734 D4 -2.31582 0.00001 0.00346 0.00722 0.01067 -2.30515 D5 2.93129 0.00015 0.00298 0.01291 0.01590 2.94718 D6 -0.24613 0.00005 0.00366 0.00716 0.01083 -0.23530 D7 2.27354 0.00008 0.01059 0.00373 0.01432 2.28786 D8 -0.92166 0.00007 0.00753 0.00093 0.00847 -0.91320 D9 0.18707 0.00003 0.01183 0.00240 0.01422 0.20129 D10 -3.00813 0.00002 0.00877 -0.00040 0.00836 -2.99977 D11 -1.90541 -0.00013 0.01095 0.00171 0.01265 -1.89276 D12 1.18258 -0.00014 0.00789 -0.00109 0.00680 1.18937 D13 0.23683 -0.00002 -0.00551 -0.01357 -0.01907 0.21777 D14 -1.85714 -0.00013 -0.00707 -0.01392 -0.02099 -1.87814 D15 2.32123 -0.00015 -0.00722 -0.01474 -0.02196 2.29927 D16 3.11893 0.00010 -0.00058 0.00347 0.00289 3.12182 D17 -0.05029 0.00010 -0.00103 0.00295 0.00192 -0.04837 D18 0.01451 0.00022 -0.00130 0.00949 0.00819 0.02270 D19 3.12848 0.00021 -0.00175 0.00897 0.00722 3.13570 D20 3.12308 -0.00002 -0.00025 -0.00110 -0.00135 3.12173 D21 -0.02108 -0.00001 -0.00028 -0.00075 -0.00103 -0.02211 D22 0.00835 -0.00001 0.00018 -0.00060 -0.00042 0.00794 D23 -3.13580 -0.00001 0.00015 -0.00024 -0.00009 -3.13590 D24 -3.12219 0.00001 0.00040 0.00111 0.00151 -3.12068 D25 0.04919 0.00003 0.00187 0.00262 0.00449 0.05368 D26 -0.00877 0.00001 -0.00006 0.00060 0.00054 -0.00823 D27 -3.12058 0.00003 0.00140 0.00211 0.00351 -3.11706 D28 -0.00639 0.00000 -0.00037 -0.00039 -0.00076 -0.00715 D29 3.14033 0.00000 -0.00014 0.00019 0.00005 3.14038 D30 3.13784 -0.00001 -0.00034 -0.00076 -0.00110 3.13674 D31 0.00138 0.00000 -0.00010 -0.00018 -0.00029 0.00109 D32 0.00484 0.00002 0.00045 0.00137 0.00182 0.00665 D33 3.14133 0.00001 -0.00003 0.00083 0.00081 -3.14106 D34 3.14129 0.00002 0.00022 0.00079 0.00100 -3.14089 D35 -0.00540 0.00001 -0.00026 0.00025 -0.00001 -0.00541 D36 -0.00529 -0.00002 -0.00034 -0.00136 -0.00170 -0.00699 D37 3.13741 0.00000 -0.00021 0.00014 -0.00007 3.13734 D38 3.14140 -0.00001 0.00014 -0.00083 -0.00069 3.14071 D39 0.00092 0.00001 0.00026 0.00067 0.00094 0.00186 D40 0.00727 0.00001 0.00015 0.00038 0.00053 0.00780 D41 3.11949 -0.00001 -0.00130 -0.00111 -0.00241 3.11708 D42 -3.13543 -0.00002 0.00002 -0.00112 -0.00110 -3.13653 D43 -0.02321 -0.00004 -0.00142 -0.00261 -0.00403 -0.02724 D44 3.10839 -0.00001 -0.00212 -0.00186 -0.00396 3.10443 D45 -0.02049 -0.00003 -0.00443 -0.00358 -0.00800 -0.02849 D46 0.02038 0.00000 0.00094 0.00096 0.00189 0.02227 D47 -3.10850 -0.00001 -0.00138 -0.00076 -0.00214 -3.11064 D48 -3.10667 -0.00002 0.00232 0.00085 0.00319 -3.10348 D49 0.02989 0.00001 0.00186 0.00175 0.00363 0.03352 D50 -0.01779 -0.00002 -0.00071 -0.00186 -0.00256 -0.02035 D51 3.11877 0.00001 -0.00116 -0.00096 -0.00212 3.11665 D52 -0.00934 -0.00001 -0.00076 -0.00105 -0.00180 -0.01114 D53 3.14124 0.00005 -0.00071 0.00168 0.00096 -3.14099 D54 3.11949 0.00000 0.00155 0.00069 0.00225 3.12174 D55 -0.01313 0.00006 0.00159 0.00342 0.00502 -0.00811 D56 -0.00444 0.00004 0.00034 0.00202 0.00236 -0.00208 D57 -3.14091 0.00001 0.00016 0.00068 0.00083 -3.14008 D58 3.12816 -0.00002 0.00030 -0.00071 -0.00041 3.12775 D59 -0.00832 -0.00005 0.00012 -0.00206 -0.00193 -0.01025 D60 0.00699 -0.00006 -0.00011 -0.00292 -0.00303 0.00396 D61 -3.13424 -0.00003 -0.00003 -0.00117 -0.00120 -3.13544 D62 -3.13972 -0.00003 0.00007 -0.00157 -0.00151 -3.14123 D63 0.00223 0.00000 0.00014 0.00018 0.00033 0.00256 D64 0.00419 0.00005 0.00030 0.00285 0.00315 0.00734 D65 -3.13235 0.00002 0.00076 0.00194 0.00271 -3.12964 D66 -3.13776 0.00002 0.00022 0.00110 0.00132 -3.13644 D67 0.00889 -0.00001 0.00068 0.00019 0.00088 0.00977 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.054914 0.001800 NO RMS Displacement 0.015617 0.001200 NO Predicted change in Energy=-1.255252D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170729 -0.316711 -0.187528 2 6 0 -0.194691 -0.507140 1.331824 3 6 0 0.969607 -0.124054 2.168638 4 6 0 0.865535 -0.305302 3.556238 5 6 0 1.937178 0.015567 4.384606 6 6 0 3.123673 0.511408 3.835798 7 6 0 3.230112 0.692216 2.455007 8 6 0 2.160966 0.372671 1.618491 9 1 0 2.251712 0.540617 0.550272 10 1 0 4.150689 1.081434 2.027117 11 1 0 3.960841 0.761500 4.483226 12 1 0 1.851953 -0.125331 5.459321 13 1 0 -0.063498 -0.696067 3.961878 14 8 0 -1.233771 -0.948934 1.836890 15 6 0 -0.205677 1.167932 -0.490066 16 6 0 0.699173 1.742899 -1.387994 17 6 0 0.626476 3.104332 -1.690452 18 6 0 -0.362732 3.896452 -1.104705 19 6 0 -1.279469 3.323181 -0.218574 20 6 0 -1.204601 1.964402 0.084400 21 1 0 -1.925728 1.516319 0.765963 22 1 0 -2.054612 3.936696 0.234723 23 1 0 -0.422228 4.956413 -1.339724 24 1 0 1.333747 3.543363 -2.390301 25 1 0 1.459006 1.120190 -1.858678 26 1 0 0.750707 -0.753978 -0.597293 27 8 0 -1.276269 -0.987700 -0.759750 28 1 0 -1.849707 -1.209726 0.005225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531427 0.000000 3 C 2.624691 1.484116 0.000000 4 C 3.884554 2.472415 1.403252 0.000000 5 C 5.045601 3.759995 2.422024 1.391966 0.000000 6 C 5.265550 4.280054 2.797005 2.417510 1.398148 7 C 4.423420 3.798588 2.420370 2.792665 2.419274 8 C 3.028820 2.530882 1.403116 2.427479 2.798034 9 H 2.673496 2.773717 2.169030 3.416563 3.882876 10 H 5.053129 4.678603 3.404778 3.879882 3.404917 11 H 6.328377 5.367423 3.884458 3.402689 2.159017 12 H 6.001231 4.622852 3.406924 2.151078 1.087258 13 H 4.168090 2.640092 2.147140 1.086436 2.165139 14 O 2.372348 1.236916 2.375996 2.788818 4.180435 15 C 1.515557 2.474929 3.181073 4.437397 5.448137 16 C 2.537684 3.641303 4.025951 5.354273 6.151361 17 C 3.820712 4.780292 5.043093 6.261829 6.940081 18 C 4.316111 5.035527 5.352978 6.394354 7.105166 19 C 3.805139 4.272218 4.758209 5.658281 6.517392 20 C 2.519188 2.946949 3.665089 4.635804 5.671023 21 H 2.710934 2.722329 3.611272 4.346848 5.501716 22 H 4.671057 4.940710 5.419928 6.128154 6.966431 23 H 5.403391 6.085997 6.329056 7.301673 7.921282 24 H 4.692103 5.709371 5.862292 7.098787 7.662169 25 H 2.741069 3.944898 4.243457 5.630768 6.358257 26 H 1.099161 2.162452 2.845188 4.179272 5.178728 27 O 1.414172 2.403213 3.790158 4.866286 6.147941 28 H 1.911438 2.234406 3.715853 4.560725 5.917839 6 7 8 9 10 6 C 0.000000 7 C 1.396641 0.000000 8 C 2.421261 1.394612 0.000000 9 H 3.399390 2.146687 1.085142 0.000000 10 H 2.156622 1.087217 2.151353 2.465698 0.000000 11 H 1.087456 2.156952 3.405503 4.293954 2.484125 12 H 2.158364 3.404940 3.885290 4.970117 4.303545 13 H 3.410565 3.878899 3.403220 4.304491 4.966103 14 O 5.011542 4.796009 3.649462 4.002842 5.757690 15 C 5.498063 4.550209 3.267942 2.741274 5.032058 16 C 5.889209 4.719984 3.612937 2.759119 4.900355 17 C 6.595353 5.457293 4.556943 3.772912 5.507495 18 C 6.929799 5.987253 5.118776 4.564634 6.172811 19 C 6.612992 5.865691 4.890491 4.561033 6.289290 20 C 5.909157 5.186994 4.026671 3.767001 5.764799 21 H 5.994180 5.487687 4.328487 4.295291 6.221132 22 H 7.177393 6.586700 5.691061 5.493391 7.061937 23 H 7.688791 6.776647 6.036109 5.497389 6.874783 24 H 7.152684 5.933148 5.177643 4.301872 5.788767 25 H 5.963958 4.682719 3.625222 2.601408 4.727161 26 H 5.185023 4.189924 2.857947 2.290392 4.670775 27 O 6.536503 5.784829 4.395591 4.061842 6.442035 28 H 6.509232 5.951754 4.603488 4.492484 6.733662 11 12 13 14 15 11 H 0.000000 12 H 2.487296 0.000000 13 H 4.311799 2.497405 0.000000 14 O 6.075580 4.829288 2.439068 0.000000 15 C 6.500669 6.426631 4.828510 3.309505 0.000000 16 C 6.787699 7.190613 5.928858 4.624080 1.398433 17 C 7.397375 7.940514 6.846015 5.686090 2.425500 18 C 7.729566 8.010368 6.844781 5.734933 2.801298 19 C 7.491995 7.344150 5.925295 4.741096 2.423188 20 C 6.890460 6.526813 4.838909 3.399941 1.400794 21 H 7.002821 6.244478 4.310037 2.775457 2.158138 22 H 8.019808 7.684903 6.270463 5.206736 3.407335 23 H 8.409242 8.787664 7.757976 6.754450 3.888625 24 H 7.866750 8.680116 7.763712 6.681469 3.409310 25 H 6.826975 7.433629 6.284559 5.018919 2.155585 26 H 6.197847 6.187933 4.631665 3.146650 2.149396 27 O 7.614186 7.014720 4.883608 2.597277 2.421909 28 H 7.596097 6.680222 4.371440 1.949970 2.932815 16 17 18 19 20 16 C 0.000000 17 C 1.396518 0.000000 18 C 2.417784 1.396096 0.000000 19 C 2.789239 2.418045 1.397953 0.000000 20 C 2.416891 2.793274 2.419820 1.394159 0.000000 21 H 3.403083 3.881946 3.406962 2.156784 1.088729 22 H 3.876762 3.404021 2.158273 1.087531 2.152919 23 H 3.403900 2.157080 1.087332 2.158537 3.404756 24 H 2.156148 1.087553 2.157654 3.404963 3.880782 25 H 1.089338 2.158292 3.405119 3.878448 3.403388 26 H 2.619591 4.012104 4.808711 4.570368 3.417239 27 O 3.428299 4.607750 4.980811 4.344718 3.071259 28 H 4.141961 5.255273 5.432871 4.574113 3.239988 21 22 23 24 25 21 H 0.000000 22 H 2.481341 0.000000 23 H 4.304495 2.486641 0.000000 24 H 4.969416 4.304234 2.486738 0.000000 25 H 4.301405 4.965938 4.304063 2.483965 0.000000 26 H 3.765105 5.528515 5.876694 4.692755 2.367548 27 O 3.003283 5.083745 6.033095 5.477355 3.623889 28 H 2.831223 5.155610 6.470537 6.201998 4.455359 26 27 28 26 H 0.000000 27 O 2.046863 0.000000 28 H 2.707930 0.981485 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 -0.688243 1.284870 0.923438 2 6 0 0.582019 1.412538 0.077622 3 6 0 1.596980 0.329984 0.054560 4 6 0 2.723758 0.507275 -0.762787 5 6 0 3.717322 -0.466776 -0.803065 6 6 0 3.599782 -1.620925 -0.022717 7 6 0 2.479618 -1.799614 0.792089 8 6 0 1.480163 -0.828064 0.838149 9 1 0 0.605408 -0.992720 1.458815 10 1 0 2.384868 -2.698387 1.396466 11 1 0 4.376440 -2.381438 -0.054072 12 1 0 4.588199 -0.325971 -1.438578 13 1 0 2.797837 1.413309 -1.357730 14 8 0 0.707467 2.428411 -0.616803 15 6 0 -1.571588 0.215777 0.312165 16 6 0 -2.123300 -0.800774 1.098202 17 6 0 -2.971128 -1.753324 0.528906 18 6 0 -3.282492 -1.685478 -0.830334 19 6 0 -2.746089 -0.661962 -1.617073 20 6 0 -1.898014 0.287156 -1.048194 21 1 0 -1.489515 1.090458 -1.659067 22 1 0 -2.991526 -0.603368 -2.674926 23 1 0 -3.943499 -2.425160 -1.275567 24 1 0 -3.396381 -2.540259 1.147505 25 1 0 -1.894490 -0.841934 2.162444 26 1 0 -0.418214 0.996657 1.949192 27 8 0 -1.346189 2.535812 0.969643 28 1 0 -0.902074 3.070934 0.277025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8192813 0.3882612 0.3175517 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 1014.2850208857 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001652 0.001416 0.001320 Ang= 0.29 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) = -686.862718414 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 1154429240 words. Actual scratch disk usage= 1138596664 words. GetIJB would need an additional 55139412 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 = 0.1058434122D+00 E2= -0.2898498503D+00 alpha-beta T2 = 0.5401111159D+00 E2= -0.1551705862D+01 beta-beta T2 = 0.1058434122D+00 E2= -0.2898498503D+00 ANorm= 0.1323555039D+01 E2 = -0.2131405562D+01 EUMP2 = -0.68899412397603D+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=3.62D-03 Max=7.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.54D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.86D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.56D-08 Max=4.66D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.95D-09 Max=2.47D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-09 Max=8.76D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.03D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.90D-10 Max=5.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.00D-10 Max=2.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.43D-11 Max=9.35D-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 0.000062067 -0.000141131 -0.000035124 2 6 -0.000084669 0.000627717 0.000098053 3 6 0.000158309 -0.000068541 0.000057853 4 6 -0.000006576 -0.000228641 0.000197561 5 6 -0.000066923 -0.000023954 0.000004749 6 6 0.000084381 0.000032558 0.000020346 7 6 0.000047299 0.000043189 -0.000009352 8 6 -0.000026843 0.000099904 -0.000019784 9 1 -0.000047016 -0.000060777 -0.000103886 10 1 -0.000026606 -0.000005930 0.000007681 11 1 -0.000010190 -0.000004796 -0.000019930 12 1 -0.000013862 0.000004404 -0.000027374 13 1 0.000001091 0.000012979 -0.000004336 14 8 -0.000062660 -0.000128523 0.000172854 15 6 0.000125733 -0.000137347 -0.000241697 16 6 0.000020915 0.000000725 0.000166400 17 6 0.000083149 0.000020403 0.000089109 18 6 -0.000091993 0.000111393 -0.000086562 19 6 -0.000003162 0.000071023 0.000105372 20 6 -0.000128974 -0.000133642 -0.000007408 21 1 0.000041675 0.000022416 -0.000015099 22 1 0.000000981 -0.000031928 -0.000019678 23 1 0.000024836 -0.000013909 0.000028596 24 1 -0.000038652 -0.000045446 -0.000029511 25 1 0.000054032 -0.000051348 -0.000089666 26 1 0.000059354 0.000053387 -0.000011858 27 8 -0.000149315 0.000051968 -0.000313538 28 1 -0.000006381 -0.000076153 0.000086228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627717 RMS 0.000111318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335078 RMS 0.000078511 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 6 7 8 9 10 DE= -9.15D-06 DEPred=-1.26D-05 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 1.7149D+00 1.7685D-01 Trust test= 7.29D-01 RLast= 5.90D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00279 0.00755 0.00994 0.01905 0.02321 Eigenvalues --- 0.02661 0.02724 0.02790 0.02800 0.02817 Eigenvalues --- 0.02822 0.02826 0.02833 0.02841 0.02845 Eigenvalues --- 0.02847 0.02851 0.02852 0.02859 0.02859 Eigenvalues --- 0.02864 0.02901 0.03198 0.07222 0.07945 Eigenvalues --- 0.08143 0.15819 0.15854 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16011 0.16022 Eigenvalues --- 0.16075 0.16358 0.17167 0.20245 0.21982 Eigenvalues --- 0.21996 0.22002 0.22099 0.23433 0.23698 Eigenvalues --- 0.24854 0.25207 0.27049 0.29555 0.32073 Eigenvalues --- 0.32481 0.33139 0.33145 0.33152 0.33155 Eigenvalues --- 0.33178 0.33195 0.33261 0.33280 0.33594 Eigenvalues --- 0.35219 0.39781 0.45338 0.46956 0.50190 Eigenvalues --- 0.50333 0.50541 0.50789 0.55770 0.56016 Eigenvalues --- 0.56257 0.56451 0.56607 0.56666 0.56860 Eigenvalues --- 0.59337 0.61828 0.98761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.22174360D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87911 0.35912 -0.31493 0.04372 0.03298 Iteration 1 RMS(Cart)= 0.00875882 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89398 0.00034 0.00067 0.00023 0.00090 2.89488 R2 2.86399 -0.00017 0.00000 -0.00055 -0.00056 2.86343 R3 2.07711 0.00003 0.00026 0.00004 0.00030 2.07741 R4 2.67240 0.00023 -0.00008 0.00091 0.00083 2.67323 R5 2.80457 0.00008 -0.00033 0.00008 -0.00025 2.80433 R6 2.33743 0.00017 0.00006 0.00009 0.00015 2.33759 R7 2.65176 0.00015 0.00003 0.00026 0.00030 2.65206 R8 2.65151 -0.00002 -0.00013 0.00016 0.00004 2.65154 R9 2.63043 -0.00002 -0.00005 -0.00002 -0.00007 2.63036 R10 2.05307 -0.00001 0.00008 -0.00003 0.00005 2.05312 R11 2.64212 0.00012 -0.00012 0.00020 0.00008 2.64220 R12 2.05462 -0.00003 0.00017 -0.00015 0.00001 2.05463 R13 2.63927 0.00005 -0.00005 0.00007 0.00002 2.63929 R14 2.05499 -0.00002 0.00014 -0.00011 0.00002 2.05502 R15 2.63543 0.00003 -0.00012 0.00005 -0.00007 2.63537 R16 2.05454 -0.00003 0.00016 -0.00014 0.00003 2.05457 R17 2.05062 0.00009 0.00016 0.00005 0.00021 2.05083 R18 2.64266 -0.00005 0.00013 -0.00001 0.00012 2.64277 R19 2.64712 0.00003 -0.00016 0.00002 -0.00014 2.64698 R20 2.63904 0.00005 -0.00011 0.00007 -0.00004 2.63900 R21 2.05855 0.00011 -0.00013 0.00036 0.00023 2.05878 R22 2.63824 0.00010 -0.00010 0.00024 0.00014 2.63838 R23 2.05518 -0.00002 0.00015 -0.00014 0.00001 2.05519 R24 2.64175 0.00004 -0.00013 0.00005 -0.00007 2.64168 R25 2.05476 -0.00002 0.00015 -0.00011 0.00004 2.05480 R26 2.63458 0.00005 -0.00009 0.00014 0.00004 2.63462 R27 2.05514 -0.00003 0.00016 -0.00013 0.00003 2.05517 R28 2.05740 -0.00005 0.00017 -0.00020 -0.00004 2.05736 R29 1.85474 0.00009 -0.00006 0.00020 0.00014 1.85488 A1 1.89600 -0.00013 0.00037 0.00075 0.00112 1.89712 A2 1.91082 -0.00003 0.00016 -0.00090 -0.00074 1.91008 A3 1.90732 0.00024 0.00103 -0.00064 0.00040 1.90772 A4 1.91199 0.00000 0.00003 -0.00014 -0.00011 1.91188 A5 1.94550 -0.00007 -0.00041 -0.00083 -0.00124 1.94426 A6 1.89205 -0.00001 -0.00117 0.00173 0.00056 1.89261 A7 2.11184 -0.00014 -0.00020 0.00052 0.00031 2.11215 A8 2.05180 0.00022 0.00048 -0.00058 -0.00009 2.05170 A9 2.11881 -0.00007 -0.00019 0.00022 0.00003 2.11884 A10 2.05560 0.00013 0.00042 0.00000 0.00043 2.05603 A11 2.13697 -0.00022 -0.00026 -0.00013 -0.00039 2.13658 A12 2.09026 0.00009 -0.00016 0.00010 -0.00005 2.09021 A13 2.09624 -0.00009 0.00013 -0.00025 -0.00012 2.09612 A14 2.07040 0.00004 0.00011 0.00009 0.00020 2.07060 A15 2.11654 0.00005 -0.00024 0.00016 -0.00008 2.11646 A16 2.09612 0.00002 -0.00006 0.00018 0.00012 2.09624 A17 2.09211 -0.00003 0.00003 -0.00026 -0.00023 2.09188 A18 2.09494 0.00000 0.00003 0.00008 0.00011 2.09505 A19 2.09284 0.00002 -0.00003 0.00000 -0.00003 2.09281 A20 2.09574 0.00000 0.00003 0.00009 0.00011 2.09586 A21 2.09458 -0.00002 0.00000 -0.00009 -0.00008 2.09450 A22 2.10009 -0.00002 0.00005 -0.00008 -0.00003 2.10006 A23 2.09436 0.00001 0.00003 0.00006 0.00010 2.09446 A24 2.08873 0.00000 -0.00008 0.00002 -0.00007 2.08866 A25 2.09077 -0.00002 0.00007 0.00003 0.00010 2.09088 A26 2.10804 -0.00007 -0.00005 -0.00037 -0.00041 2.10763 A27 2.08391 0.00009 -0.00003 0.00033 0.00030 2.08421 A28 2.11299 0.00016 0.00012 0.00060 0.00072 2.11372 A29 2.08468 -0.00020 -0.00003 -0.00067 -0.00070 2.08399 A30 2.08399 0.00004 -0.00013 0.00010 -0.00003 2.08397 A31 2.10157 -0.00005 0.00009 -0.00027 -0.00018 2.10140 A32 2.08717 0.00005 0.00017 0.00023 0.00040 2.08758 A33 2.09440 0.00000 -0.00027 0.00004 -0.00022 2.09418 A34 2.09341 0.00005 -0.00007 0.00029 0.00022 2.09362 A35 2.09331 -0.00006 0.00010 -0.00032 -0.00022 2.09309 A36 2.09641 0.00000 -0.00003 0.00001 -0.00002 2.09639 A37 2.09200 -0.00004 0.00002 -0.00015 -0.00012 2.09188 A38 2.09576 0.00002 0.00001 0.00010 0.00011 2.09587 A39 2.09541 0.00002 -0.00003 0.00005 0.00002 2.09543 A40 2.09695 -0.00003 0.00004 -0.00011 -0.00007 2.09688 A41 2.09471 0.00003 -0.00002 0.00014 0.00012 2.09483 A42 2.09153 0.00000 -0.00002 -0.00003 -0.00005 2.09147 A43 2.09824 0.00002 0.00004 0.00013 0.00017 2.09841 A44 2.08869 -0.00001 0.00008 -0.00010 -0.00002 2.08867 A45 2.09624 -0.00001 -0.00012 -0.00003 -0.00014 2.09610 A46 1.82214 -0.00003 -0.00041 0.00080 0.00040 1.82254 D1 -1.20997 -0.00007 -0.00193 -0.00494 -0.00686 -1.21683 D2 1.89073 0.00010 0.00139 -0.00071 0.00069 1.89142 D3 0.87734 -0.00017 -0.00158 -0.00519 -0.00676 0.87058 D4 -2.30515 0.00000 0.00174 -0.00096 0.00079 -2.30436 D5 2.94718 -0.00006 -0.00228 -0.00400 -0.00628 2.94090 D6 -0.23530 0.00011 0.00104 0.00023 0.00127 -0.23403 D7 2.28786 -0.00015 -0.00237 -0.00242 -0.00479 2.28307 D8 -0.91320 -0.00012 -0.00301 -0.00180 -0.00480 -0.91800 D9 0.20129 -0.00004 -0.00281 -0.00170 -0.00450 0.19679 D10 -2.99977 0.00000 -0.00344 -0.00107 -0.00451 -3.00428 D11 -1.89276 0.00002 -0.00110 -0.00324 -0.00434 -1.89710 D12 1.18937 0.00006 -0.00173 -0.00261 -0.00435 1.18502 D13 0.21777 -0.00009 -0.00127 -0.00522 -0.00650 0.21127 D14 -1.87814 -0.00005 -0.00216 -0.00521 -0.00737 -1.88551 D15 2.29927 0.00001 -0.00117 -0.00566 -0.00683 2.29244 D16 3.12182 0.00022 0.00222 0.00810 0.01032 3.13214 D17 -0.04837 0.00020 0.00231 0.00723 0.00955 -0.03882 D18 0.02270 0.00003 -0.00124 0.00373 0.00248 0.02518 D19 3.13570 0.00002 -0.00115 0.00286 0.00171 3.13740 D20 3.12173 0.00001 -0.00014 -0.00016 -0.00030 3.12143 D21 -0.02211 -0.00001 0.00001 -0.00066 -0.00065 -0.02276 D22 0.00794 0.00003 -0.00023 0.00069 0.00046 0.00840 D23 -3.13590 0.00001 -0.00008 0.00019 0.00011 -3.13579 D24 -3.12068 -0.00001 0.00008 0.00019 0.00027 -3.12041 D25 0.05368 -0.00002 0.00039 0.00021 0.00060 0.05427 D26 -0.00823 -0.00003 0.00019 -0.00070 -0.00051 -0.00875 D27 -3.11706 -0.00004 0.00049 -0.00068 -0.00019 -3.11725 D28 -0.00715 -0.00001 0.00000 -0.00037 -0.00038 -0.00753 D29 3.14038 -0.00001 0.00013 -0.00042 -0.00028 3.14009 D30 3.13674 0.00001 -0.00016 0.00015 -0.00002 3.13673 D31 0.00109 0.00001 -0.00002 0.00010 0.00008 0.00116 D32 0.00665 -0.00001 0.00029 0.00006 0.00034 0.00700 D33 -3.14106 0.00000 0.00021 0.00014 0.00035 -3.14071 D34 -3.14089 0.00000 0.00015 0.00010 0.00025 -3.14063 D35 -0.00541 0.00000 0.00008 0.00018 0.00026 -0.00515 D36 -0.00699 0.00000 -0.00033 -0.00007 -0.00040 -0.00739 D37 3.13734 0.00001 -0.00004 0.00038 0.00034 3.13768 D38 3.14071 0.00000 -0.00026 -0.00014 -0.00041 3.14031 D39 0.00186 0.00000 0.00003 0.00030 0.00033 0.00219 D40 0.00780 0.00001 0.00010 0.00039 0.00049 0.00828 D41 3.11708 0.00002 -0.00020 0.00035 0.00015 3.11723 D42 -3.13653 0.00001 -0.00019 -0.00006 -0.00025 -3.13678 D43 -0.02724 0.00001 -0.00049 -0.00009 -0.00059 -0.02783 D44 3.10443 0.00003 -0.00048 0.00078 0.00030 3.10473 D45 -0.02849 0.00005 -0.00076 0.00054 -0.00023 -0.02872 D46 0.02227 0.00000 0.00015 0.00018 0.00033 0.02260 D47 -3.11064 0.00002 -0.00013 -0.00006 -0.00020 -3.11084 D48 -3.10348 -0.00005 0.00030 -0.00115 -0.00086 -3.10434 D49 0.03352 -0.00002 0.00024 -0.00013 0.00010 0.03362 D50 -0.02035 -0.00001 -0.00033 -0.00051 -0.00084 -0.02119 D51 3.11665 0.00002 -0.00039 0.00050 0.00012 3.11676 D52 -0.01114 0.00000 -0.00012 -0.00039 -0.00052 -0.01166 D53 -3.14099 0.00003 0.00020 0.00114 0.00134 -3.13965 D54 3.12174 -0.00002 0.00017 -0.00015 0.00001 3.12176 D55 -0.00811 0.00001 0.00049 0.00139 0.00188 -0.00623 D56 -0.00208 0.00001 0.00028 0.00093 0.00120 -0.00088 D57 -3.14008 -0.00001 0.00020 -0.00011 0.00009 -3.13999 D58 3.12775 -0.00002 -0.00005 -0.00061 -0.00066 3.12709 D59 -0.01025 -0.00004 -0.00012 -0.00165 -0.00178 -0.01203 D60 0.00396 -0.00002 -0.00046 -0.00126 -0.00171 0.00225 D61 -3.13544 0.00000 -0.00016 -0.00042 -0.00057 -3.13601 D62 -3.14123 0.00000 -0.00038 -0.00022 -0.00060 3.14136 D63 0.00256 0.00002 -0.00008 0.00063 0.00054 0.00310 D64 0.00734 0.00002 0.00048 0.00105 0.00153 0.00887 D65 -3.12964 -0.00001 0.00054 0.00003 0.00057 -3.12907 D66 -3.13644 0.00000 0.00019 0.00021 0.00040 -3.13605 D67 0.00977 -0.00003 0.00025 -0.00081 -0.00057 0.00920 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.033596 0.001800 NO RMS Displacement 0.008753 0.001200 NO Predicted change in Energy=-5.032879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171446 -0.312345 -0.183285 2 6 0 -0.196468 -0.499264 1.336967 3 6 0 0.969848 -0.121517 2.173165 4 6 0 0.869620 -0.310829 3.560130 5 6 0 1.943846 0.004689 4.387143 6 6 0 3.129234 0.502708 3.837802 7 6 0 3.231820 0.691473 2.457773 8 6 0 2.160137 0.377287 1.622533 9 1 0 2.247643 0.551146 0.554876 10 1 0 4.151575 1.082082 2.029345 11 1 0 3.968562 0.748317 4.484170 12 1 0 1.861399 -0.142229 5.461275 13 1 0 -0.058519 -0.703166 3.966373 14 8 0 -1.235468 -0.941392 1.842102 15 6 0 -0.207231 1.170920 -0.490959 16 6 0 0.701200 1.745341 -1.385713 17 6 0 0.627120 3.105799 -1.692097 18 6 0 -0.367195 3.897421 -1.114200 19 6 0 -1.286829 3.324745 -0.230751 20 6 0 -1.210978 1.966781 0.075716 21 1 0 -1.934686 1.519087 0.754762 22 1 0 -2.065660 3.937728 0.216945 23 1 0 -0.427733 4.956625 -1.352436 24 1 0 1.336411 3.544091 -2.390375 25 1 0 1.465327 1.123305 -1.850583 26 1 0 0.750957 -0.750252 -0.590611 27 8 0 -1.276633 -0.984924 -0.755409 28 1 0 -1.848188 -1.210978 0.009893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531904 0.000000 3 C 2.625228 1.483985 0.000000 4 C 3.885483 2.472753 1.403409 0.000000 5 C 5.046165 3.760118 2.422044 1.391928 0.000000 6 C 5.265732 4.280001 2.797073 2.417601 1.398192 7 C 4.423240 3.798318 2.420428 2.792810 2.419300 8 C 3.028672 2.530510 1.403136 2.427596 2.797978 9 H 2.672544 2.772852 2.168893 3.416651 3.882934 10 H 5.052590 4.678196 3.404808 3.880042 3.405003 11 H 6.328491 5.367385 3.884539 3.402805 2.159137 12 H 6.001871 4.623008 3.406899 2.150908 1.087264 13 H 4.169551 2.640906 2.147428 1.086463 2.165080 14 O 2.372770 1.236997 2.375967 2.789378 4.180950 15 C 1.515263 2.476075 3.186450 4.445955 5.457390 16 C 2.537995 3.641022 4.027771 5.358877 6.156290 17 C 3.820724 4.780168 5.047106 6.270410 6.950382 18 C 4.315907 5.036686 5.361558 6.410026 7.124538 19 C 3.804571 4.274304 4.769499 5.677891 6.541023 20 C 2.518357 2.949807 3.676449 4.653766 5.691320 21 H 2.709814 2.726556 3.624882 4.368388 5.525451 22 H 4.670263 4.943200 5.433100 6.151666 6.995390 23 H 5.403207 6.087125 6.338030 7.318641 7.942847 24 H 4.692225 5.708898 5.864891 7.105407 7.670143 25 H 2.742262 3.943953 4.240947 5.629158 6.355274 26 H 1.099319 2.162444 2.842829 4.175623 5.174065 27 O 1.414612 2.404300 3.790606 4.866691 6.147899 28 H 1.912151 2.235138 3.715912 4.560804 5.917574 6 7 8 9 10 6 C 0.000000 7 C 1.396651 0.000000 8 C 2.421217 1.394576 0.000000 9 H 3.399581 2.146931 1.085254 0.000000 10 H 2.156703 1.087232 2.151291 2.465950 0.000000 11 H 1.087469 2.156920 3.405441 4.294158 2.484161 12 H 2.158475 3.405017 3.885239 4.970182 4.303718 13 H 3.410634 3.879074 3.403440 4.304648 4.966293 14 O 5.011872 4.796036 3.649283 4.002086 5.757581 15 C 5.506058 4.555432 3.271259 2.739397 5.035774 16 C 5.892757 4.720917 3.612425 2.753810 4.899757 17 C 6.604274 5.462129 4.558694 3.768452 5.510567 18 C 6.947763 5.999167 5.125276 4.562975 6.182822 19 C 6.634654 5.880516 4.899362 4.560981 6.301889 20 C 5.927414 5.199909 4.035288 3.767714 5.775494 21 H 6.015101 5.502543 4.338699 4.297527 6.233627 22 H 7.203950 6.604754 5.701735 5.494335 7.077677 23 H 7.708953 6.789812 6.043000 5.495791 6.886116 24 H 7.159218 5.935869 5.177895 4.296809 5.789695 25 H 5.959148 4.676421 3.619646 2.593379 4.719266 26 H 5.180439 4.186394 2.855720 2.290381 4.667528 27 O 6.536229 5.784548 4.395636 4.061635 6.441491 28 H 6.508789 5.951295 4.603245 4.491984 6.733013 11 12 13 14 15 11 H 0.000000 12 H 2.487558 0.000000 13 H 4.311878 2.497091 0.000000 14 O 6.075983 4.829872 2.440182 0.000000 15 C 6.509052 6.436823 4.837574 3.310938 0.000000 16 C 6.791556 7.196543 5.934407 4.624718 1.398496 17 C 7.407377 7.952601 6.855406 5.686788 2.425413 18 C 7.749670 8.032576 6.860969 5.736526 2.801397 19 C 7.515823 7.370917 5.945475 4.743342 2.423263 20 C 6.909903 6.549173 4.857365 3.402674 1.400722 21 H 7.025020 6.270686 4.332766 2.779420 2.158041 22 H 8.049434 7.718215 6.294817 5.209239 3.407361 23 H 8.432273 8.812780 7.775557 6.756043 3.888744 24 H 7.874258 8.689820 7.771310 6.681915 3.409186 25 H 6.821722 7.431132 6.284511 5.019283 2.155990 26 H 6.192907 6.182888 4.628560 3.146508 2.149175 27 O 7.613763 7.014595 4.884508 2.598202 2.420995 28 H 7.595563 6.679882 4.372016 1.950665 2.935477 16 17 18 19 20 16 C 0.000000 17 C 1.396497 0.000000 18 C 2.417981 1.396170 0.000000 19 C 2.789392 2.417988 1.397914 0.000000 20 C 2.416864 2.793049 2.419760 1.394182 0.000000 21 H 3.403045 3.881703 3.406834 2.156700 1.088709 22 H 3.876929 3.404057 2.158322 1.087547 2.152919 23 H 3.404106 2.157230 1.087352 2.158530 3.404741 24 H 2.156001 1.087559 2.157715 3.404918 3.880554 25 H 1.089461 2.158239 3.405307 3.878731 3.403628 26 H 2.619666 4.012198 4.808874 4.570303 3.416935 27 O 3.429790 4.608219 4.979267 4.341500 3.067188 28 H 4.145710 5.259133 5.436235 4.576660 3.241684 21 22 23 24 25 21 H 0.000000 22 H 2.481174 0.000000 23 H 4.304400 2.486747 0.000000 24 H 4.969165 4.304317 2.486920 0.000000 25 H 4.301692 4.966238 4.304204 2.483587 0.000000 26 H 3.764652 5.528348 5.876915 4.692898 2.368136 27 O 2.997286 5.079423 6.031507 5.478421 3.628000 28 H 2.831177 5.157454 6.474021 6.205935 4.459779 26 27 28 26 H 0.000000 27 O 2.047767 0.000000 28 H 2.707106 0.981561 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 -0.685457 1.278504 0.925826 2 6 0 0.582653 1.407745 0.076164 3 6 0 1.599830 0.327493 0.051259 4 6 0 2.730386 0.511527 -0.759624 5 6 0 3.725863 -0.460493 -0.800420 6 6 0 3.606902 -1.619089 -0.026827 7 6 0 2.483099 -1.804429 0.781474 8 6 0 1.481691 -0.834970 0.828119 9 1 0 0.604066 -1.004367 1.443630 10 1 0 2.387290 -2.706448 1.380854 11 1 0 4.385244 -2.377889 -0.058342 12 1 0 4.599408 -0.314483 -1.431089 13 1 0 2.805699 1.420855 -1.349415 14 8 0 0.707959 2.427004 -0.613453 15 6 0 -1.573758 0.214303 0.313929 16 6 0 -2.120665 -0.807772 1.096263 17 6 0 -2.972814 -1.755590 0.525573 18 6 0 -3.293929 -1.677304 -0.830910 19 6 0 -2.761657 -0.648760 -1.613821 20 6 0 -1.909715 0.296023 -1.043449 21 1 0 -1.504880 1.103516 -1.651191 22 1 0 -3.014091 -0.582135 -2.669565 23 1 0 -3.958412 -2.413314 -1.277102 24 1 0 -3.395235 -2.546092 1.141570 25 1 0 -1.884467 -0.857503 2.158648 26 1 0 -0.411764 0.985158 1.949322 27 8 0 -1.341941 2.530407 0.979617 28 1 0 -0.895589 3.070285 0.292040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8214308 0.3869985 0.3167346 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 1013.9576624532 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001960 -0.000566 0.000228 Ang= -0.24 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) = -686.862725458 A.U. after 10 cycles NFock= 10 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= 1153820088 words. Actual scratch disk usage= 1137950136 words. GetIJB would need an additional 55138480 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 = 0.1058440251D+00 E2= -0.2898436867D+00 alpha-beta T2 = 0.5401343635D+00 E2= -0.1551717410D+01 beta-beta T2 = 0.1058440251D+00 E2= -0.2898436867D+00 ANorm= 0.1323564284D+01 E2 = -0.2131404784D+01 EUMP2 = -0.68899413024106D+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=3.62D-03 Max=7.60D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.74D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=4.71D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.94D-09 Max=2.49D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-09 Max=8.82D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.00D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.89D-10 Max=5.79D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.90D-11 Max=2.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.39D-11 Max=9.33D-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 -0.000019730 -0.000193916 -0.000080983 2 6 -0.000136864 -0.000033991 -0.000130039 3 6 0.000175244 0.000119748 0.000128837 4 6 -0.000063781 -0.000173085 0.000061111 5 6 -0.000045012 -0.000018303 0.000025721 6 6 0.000076193 0.000032692 0.000005168 7 6 0.000087387 0.000007090 0.000004624 8 6 -0.000089464 0.000121076 -0.000110095 9 1 -0.000031706 -0.000039131 0.000000477 10 1 -0.000035301 0.000003772 0.000024735 11 1 -0.000030264 -0.000000580 -0.000013380 12 1 0.000012592 -0.000003701 -0.000030200 13 1 0.000009072 0.000022986 -0.000029524 14 8 -0.000026246 0.000093943 0.000128719 15 6 0.000185323 -0.000041267 -0.000214843 16 6 0.000026570 -0.000046470 0.000190485 17 6 0.000020546 0.000077830 0.000000525 18 6 -0.000000813 0.000093299 -0.000072378 19 6 -0.000049400 0.000025260 0.000079551 20 6 -0.000137979 -0.000031351 0.000083708 21 1 0.000047127 -0.000012488 -0.000016978 22 1 0.000005578 -0.000034819 -0.000035643 23 1 0.000035774 -0.000031598 0.000022856 24 1 -0.000018832 -0.000024571 0.000005737 25 1 -0.000029821 -0.000035285 -0.000055274 26 1 -0.000032435 0.000036296 0.000026015 27 8 0.000016823 0.000064501 -0.000060958 28 1 0.000049418 0.000022063 0.000062031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214843 RMS 0.000075410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205353 RMS 0.000052887 Search for a local minimum. Step number 11 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.27D-06 DEPred=-5.03D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.7149D+00 7.5935D-02 Trust test= 1.24D+00 RLast= 2.53D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00282 0.00523 0.01104 0.01902 0.02066 Eigenvalues --- 0.02717 0.02746 0.02799 0.02806 0.02815 Eigenvalues --- 0.02823 0.02834 0.02838 0.02841 0.02847 Eigenvalues --- 0.02848 0.02852 0.02857 0.02859 0.02860 Eigenvalues --- 0.02871 0.02933 0.03659 0.07231 0.07928 Eigenvalues --- 0.08163 0.15756 0.15949 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16022 Eigenvalues --- 0.16096 0.16985 0.18089 0.20149 0.21979 Eigenvalues --- 0.21997 0.22006 0.22026 0.23372 0.23751 Eigenvalues --- 0.24264 0.25310 0.27646 0.29953 0.32173 Eigenvalues --- 0.32647 0.33128 0.33142 0.33151 0.33154 Eigenvalues --- 0.33178 0.33198 0.33210 0.33279 0.33674 Eigenvalues --- 0.35877 0.40218 0.45712 0.46921 0.50318 Eigenvalues --- 0.50404 0.50687 0.50704 0.55818 0.56150 Eigenvalues --- 0.56262 0.56482 0.56609 0.56794 0.56882 Eigenvalues --- 0.59383 0.62032 0.98635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.18386753D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40187 -0.22438 -0.19988 -0.01139 0.03379 Iteration 1 RMS(Cart)= 0.00867004 RMS(Int)= 0.00002366 Iteration 2 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89488 0.00005 0.00023 0.00080 0.00103 2.89591 R2 2.86343 -0.00006 -0.00043 0.00003 -0.00040 2.86303 R3 2.07741 -0.00005 0.00030 -0.00012 0.00018 2.07759 R4 2.67323 -0.00009 0.00049 -0.00029 0.00021 2.67344 R5 2.80433 0.00011 -0.00025 0.00024 -0.00001 2.80431 R6 2.33759 0.00004 0.00006 0.00007 0.00014 2.33772 R7 2.65206 0.00001 0.00013 0.00013 0.00025 2.65231 R8 2.65154 -0.00002 -0.00006 0.00008 0.00002 2.65156 R9 2.63036 0.00001 -0.00009 0.00003 -0.00005 2.63031 R10 2.05312 -0.00003 0.00006 -0.00006 0.00000 2.05312 R11 2.64220 0.00008 -0.00002 0.00015 0.00013 2.64233 R12 2.05463 -0.00003 0.00005 -0.00006 -0.00001 2.05463 R13 2.63929 0.00003 -0.00005 0.00007 0.00003 2.63932 R14 2.05502 -0.00003 0.00006 -0.00008 -0.00002 2.05500 R15 2.63537 0.00006 -0.00011 0.00013 0.00002 2.63539 R16 2.05457 -0.00004 0.00007 -0.00008 -0.00002 2.05456 R17 2.05083 -0.00001 0.00020 -0.00026 -0.00006 2.05077 R18 2.64277 -0.00011 0.00006 -0.00006 0.00000 2.64277 R19 2.64698 0.00007 -0.00018 0.00016 -0.00002 2.64696 R20 2.63900 0.00007 -0.00009 0.00015 0.00006 2.63906 R21 2.05878 0.00002 0.00014 -0.00002 0.00012 2.05890 R22 2.63838 0.00003 0.00002 0.00010 0.00012 2.63850 R23 2.05519 -0.00003 0.00005 -0.00005 0.00000 2.05519 R24 2.64168 0.00009 -0.00011 0.00015 0.00004 2.64171 R25 2.05480 -0.00004 0.00007 -0.00010 -0.00002 2.05477 R26 2.63462 0.00003 -0.00005 0.00012 0.00008 2.63470 R27 2.05517 -0.00004 0.00006 -0.00008 -0.00002 2.05514 R28 2.05736 -0.00004 0.00006 -0.00012 -0.00006 2.05730 R29 1.85488 0.00001 0.00010 0.00001 0.00011 1.85499 A1 1.89712 -0.00017 0.00053 0.00033 0.00086 1.89798 A2 1.91008 0.00002 -0.00038 -0.00007 -0.00045 1.90963 A3 1.90772 0.00007 -0.00009 0.00001 -0.00007 1.90765 A4 1.91188 0.00001 0.00008 0.00051 0.00059 1.91247 A5 1.94426 0.00006 -0.00081 -0.00075 -0.00156 1.94269 A6 1.89261 0.00000 0.00065 -0.00002 0.00063 1.89324 A7 2.11215 -0.00014 -0.00007 0.00058 0.00051 2.11266 A8 2.05170 0.00021 -0.00020 0.00043 0.00023 2.05193 A9 2.11884 -0.00006 0.00035 -0.00102 -0.00067 2.11817 A10 2.05603 -0.00001 0.00045 -0.00051 -0.00006 2.05596 A11 2.13658 -0.00009 -0.00042 0.00035 -0.00007 2.13651 A12 2.09021 0.00010 -0.00004 0.00015 0.00011 2.09032 A13 2.09612 -0.00007 -0.00007 -0.00014 -0.00021 2.09591 A14 2.07060 0.00001 0.00019 -0.00009 0.00010 2.07070 A15 2.11646 0.00006 -0.00012 0.00023 0.00011 2.11657 A16 2.09624 0.00001 0.00007 0.00006 0.00013 2.09637 A17 2.09188 0.00000 -0.00013 -0.00001 -0.00014 2.09174 A18 2.09505 -0.00001 0.00006 -0.00005 0.00001 2.09506 A19 2.09281 0.00002 -0.00002 0.00003 0.00001 2.09282 A20 2.09586 -0.00001 0.00008 -0.00005 0.00003 2.09589 A21 2.09450 0.00000 -0.00006 0.00003 -0.00004 2.09446 A22 2.10006 -0.00002 -0.00002 -0.00003 -0.00005 2.10001 A23 2.09446 0.00000 0.00006 -0.00003 0.00003 2.09449 A24 2.08866 0.00002 -0.00004 0.00006 0.00001 2.08867 A25 2.09088 -0.00004 0.00008 -0.00007 0.00000 2.09088 A26 2.10763 -0.00002 -0.00026 -0.00018 -0.00044 2.10719 A27 2.08421 0.00006 0.00017 0.00025 0.00042 2.08464 A28 2.11372 0.00012 0.00052 0.00085 0.00138 2.11509 A29 2.08399 -0.00016 -0.00053 -0.00076 -0.00129 2.08269 A30 2.08397 0.00004 -0.00002 -0.00004 -0.00006 2.08391 A31 2.10140 -0.00001 -0.00011 -0.00002 -0.00013 2.10127 A32 2.08758 0.00000 0.00028 0.00008 0.00037 2.08794 A33 2.09418 0.00002 -0.00018 -0.00006 -0.00024 2.09394 A34 2.09362 0.00002 0.00011 0.00011 0.00022 2.09384 A35 2.09309 -0.00002 -0.00010 -0.00013 -0.00023 2.09286 A36 2.09639 0.00000 -0.00002 0.00001 -0.00001 2.09638 A37 2.09188 -0.00002 -0.00005 -0.00009 -0.00014 2.09173 A38 2.09587 -0.00001 0.00007 -0.00006 0.00000 2.09588 A39 2.09543 0.00003 -0.00001 0.00016 0.00014 2.09558 A40 2.09688 -0.00002 -0.00005 -0.00004 -0.00009 2.09679 A41 2.09483 0.00002 0.00007 0.00008 0.00014 2.09497 A42 2.09147 0.00000 -0.00002 -0.00004 -0.00006 2.09141 A43 2.09841 -0.00001 0.00011 0.00008 0.00019 2.09860 A44 2.08867 -0.00003 -0.00001 -0.00027 -0.00028 2.08839 A45 2.09610 0.00004 -0.00010 0.00019 0.00009 2.09619 A46 1.82254 -0.00015 0.00057 -0.00172 -0.00114 1.82139 D1 -1.21683 0.00008 -0.00011 0.00084 0.00073 -1.21610 D2 1.89142 0.00005 0.00266 0.00055 0.00321 1.89463 D3 0.87058 0.00000 0.00009 0.00161 0.00170 0.87227 D4 -2.30436 -0.00003 0.00286 0.00132 0.00418 -2.30018 D5 2.94090 0.00006 0.00061 0.00155 0.00216 2.94306 D6 -0.23403 0.00004 0.00338 0.00126 0.00464 -0.22939 D7 2.28307 -0.00007 -0.00058 -0.00297 -0.00355 2.27951 D8 -0.91800 -0.00003 -0.00085 -0.00214 -0.00299 -0.92098 D9 0.19679 0.00000 -0.00050 -0.00338 -0.00388 0.19291 D10 -3.00428 0.00004 -0.00077 -0.00255 -0.00331 -3.00759 D11 -1.89710 -0.00005 -0.00085 -0.00321 -0.00406 -1.90116 D12 1.18502 -0.00001 -0.00112 -0.00237 -0.00349 1.18153 D13 0.21127 -0.00007 -0.00510 -0.00373 -0.00883 0.20244 D14 -1.88551 0.00005 -0.00519 -0.00367 -0.00887 -1.89437 D15 2.29244 0.00000 -0.00522 -0.00382 -0.00904 2.28340 D16 3.13214 0.00012 0.00503 0.00714 0.01217 -3.13887 D17 -0.03882 0.00012 0.00465 0.00661 0.01125 -0.02757 D18 0.02518 0.00014 0.00216 0.00741 0.00957 0.03476 D19 3.13740 0.00014 0.00178 0.00688 0.00866 -3.13712 D20 3.12143 0.00000 -0.00024 -0.00015 -0.00039 3.12104 D21 -0.02276 0.00000 -0.00036 -0.00052 -0.00088 -0.02363 D22 0.00840 0.00001 0.00013 0.00037 0.00050 0.00890 D23 -3.13579 0.00000 0.00001 0.00000 0.00001 -3.13577 D24 -3.12041 -0.00001 0.00022 0.00002 0.00024 -3.12017 D25 0.05427 -0.00001 0.00060 0.00003 0.00063 0.05490 D26 -0.00875 -0.00001 -0.00016 -0.00053 -0.00069 -0.00944 D27 -3.11725 -0.00001 0.00022 -0.00052 -0.00030 -3.11755 D28 -0.00753 0.00000 -0.00023 0.00000 -0.00023 -0.00776 D29 3.14009 0.00000 -0.00011 -0.00002 -0.00012 3.13997 D30 3.13673 0.00001 -0.00011 0.00038 0.00027 3.13700 D31 0.00116 0.00001 0.00002 0.00036 0.00038 0.00154 D32 0.00700 -0.00001 0.00035 -0.00020 0.00014 0.00714 D33 -3.14071 -0.00001 0.00026 -0.00018 0.00008 -3.14063 D34 -3.14063 0.00000 0.00022 -0.00019 0.00004 -3.14060 D35 -0.00515 -0.00001 0.00013 -0.00016 -0.00003 -0.00518 D36 -0.00739 0.00000 -0.00037 0.00004 -0.00033 -0.00773 D37 3.13768 0.00000 0.00016 0.00003 0.00019 3.13787 D38 3.14031 0.00000 -0.00028 0.00001 -0.00027 3.14004 D39 0.00219 0.00000 0.00025 0.00001 0.00026 0.00245 D40 0.00828 0.00000 0.00028 0.00033 0.00060 0.00889 D41 3.11723 0.00001 -0.00010 0.00031 0.00021 3.11744 D42 -3.13678 0.00001 -0.00025 0.00034 0.00008 -3.13669 D43 -0.02783 0.00001 -0.00063 0.00032 -0.00032 -0.02814 D44 3.10473 0.00003 -0.00009 0.00131 0.00122 3.10594 D45 -0.02872 0.00005 -0.00042 0.00184 0.00142 -0.02730 D46 0.02260 0.00000 0.00019 0.00050 0.00069 0.02329 D47 -3.11084 0.00002 -0.00014 0.00103 0.00089 -3.10995 D48 -3.10434 -0.00004 -0.00030 -0.00137 -0.00168 -3.10602 D49 0.03362 -0.00003 0.00027 -0.00082 -0.00056 0.03306 D50 -0.02119 0.00000 -0.00055 -0.00052 -0.00107 -0.02226 D51 3.11676 0.00001 0.00002 0.00003 0.00005 3.11681 D52 -0.01166 0.00000 -0.00032 -0.00037 -0.00068 -0.01234 D53 -3.13965 0.00001 0.00087 0.00058 0.00144 -3.13820 D54 3.12176 -0.00003 0.00002 -0.00090 -0.00088 3.12087 D55 -0.00623 -0.00002 0.00120 0.00004 0.00124 -0.00498 D56 -0.00088 0.00000 0.00080 0.00025 0.00105 0.00017 D57 -3.13999 -0.00001 0.00011 -0.00029 -0.00018 -3.14017 D58 3.12709 -0.00001 -0.00038 -0.00070 -0.00109 3.12600 D59 -0.01203 -0.00002 -0.00107 -0.00124 -0.00231 -0.01434 D60 0.00225 0.00000 -0.00116 -0.00026 -0.00143 0.00082 D61 -3.13601 0.00001 -0.00044 0.00032 -0.00012 -3.13613 D62 3.14136 0.00001 -0.00047 0.00027 -0.00020 3.14116 D63 0.00310 0.00002 0.00025 0.00085 0.00110 0.00420 D64 0.00887 -0.00001 0.00104 0.00040 0.00144 0.01031 D65 -3.12907 -0.00002 0.00047 -0.00014 0.00032 -3.12875 D66 -3.13605 -0.00001 0.00032 -0.00018 0.00014 -3.13591 D67 0.00920 -0.00002 -0.00025 -0.00072 -0.00098 0.00822 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.039076 0.001800 NO RMS Displacement 0.008668 0.001200 NO Predicted change in Energy=-3.563935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174695 -0.312047 -0.181011 2 6 0 -0.198950 -0.496476 1.340107 3 6 0 0.968115 -0.119280 2.175495 4 6 0 0.873429 -0.320395 3.561324 5 6 0 1.948964 -0.006224 4.387098 6 6 0 3.130156 0.501882 3.837788 7 6 0 3.227164 0.702257 2.458978 8 6 0 2.154253 0.389312 1.624829 9 1 0 2.236896 0.571825 0.558263 10 1 0 4.143638 1.100517 2.030587 11 1 0 3.970492 0.746341 4.483268 12 1 0 1.870842 -0.162157 5.460280 13 1 0 -0.051532 -0.720186 3.967550 14 8 0 -1.237255 -0.938796 1.846683 15 6 0 -0.207437 1.170313 -0.492331 16 6 0 0.703471 1.742943 -1.385712 17 6 0 0.631516 3.103303 -1.693175 18 6 0 -0.363484 3.896539 -1.118526 19 6 0 -1.285280 3.325670 -0.236131 20 6 0 -1.211809 1.967695 0.071056 21 1 0 -1.937252 1.521195 0.748985 22 1 0 -2.064640 3.939649 0.209248 23 1 0 -0.422079 4.955649 -1.357612 24 1 0 1.341935 3.539821 -2.391421 25 1 0 1.467826 1.119865 -1.848957 26 1 0 0.746174 -0.753691 -0.588029 27 8 0 -1.282960 -0.981644 -0.750943 28 1 0 -1.849832 -1.211231 0.016862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532450 0.000000 3 C 2.626079 1.483978 0.000000 4 C 3.886348 2.472812 1.403543 0.000000 5 C 5.046887 3.760057 2.421990 1.391899 0.000000 6 C 5.266427 4.279962 2.797048 2.417725 1.398260 7 C 4.423911 3.798300 2.420451 2.793036 2.419378 8 C 3.029350 2.530465 1.403147 2.427799 2.797986 9 H 2.672737 2.772343 2.168609 3.416646 3.882914 10 H 5.053167 4.678164 3.404827 3.880260 3.405087 11 H 6.329159 5.367336 3.884505 3.402897 2.159208 12 H 6.002570 4.622946 3.406841 2.150792 1.087261 13 H 4.170408 2.641066 2.147610 1.086464 2.165120 14 O 2.373476 1.237070 2.375580 2.788798 4.180357 15 C 1.515052 2.477113 3.187831 4.452257 5.462886 16 C 2.538792 3.641353 4.027420 5.362781 6.159235 17 C 3.821156 4.780051 5.046281 6.276144 6.955181 18 C 4.315874 5.036917 5.361953 6.419773 7.133784 19 C 3.803869 4.274744 4.770892 5.689857 6.552564 20 C 2.517214 2.951019 3.679157 4.665356 5.702198 21 H 2.707818 2.728025 3.628671 4.381853 5.538190 22 H 4.669166 4.943566 5.434946 6.165763 7.009519 23 H 5.403166 6.087129 6.338011 7.328772 7.952592 24 H 4.692863 5.708794 5.863914 7.110270 7.674063 25 H 2.744137 3.944722 4.240448 5.630168 6.355151 26 H 1.099415 2.162667 2.844082 4.173855 5.172746 27 O 1.414722 2.404779 3.791445 4.866509 6.147865 28 H 1.911484 2.233219 3.713877 4.557735 5.914546 6 7 8 9 10 6 C 0.000000 7 C 1.396666 0.000000 8 C 2.421207 1.394588 0.000000 9 H 3.399718 2.147175 1.085220 0.000000 10 H 2.156730 1.087224 2.151303 2.466358 0.000000 11 H 1.087460 2.156903 3.405417 4.294354 2.484163 12 H 2.158542 3.405089 3.885244 4.970160 4.303806 13 H 3.410781 3.879301 3.403648 4.304582 4.966512 14 O 5.011420 4.795726 3.649030 4.001465 5.757311 15 C 5.507835 4.552557 3.266482 2.727031 5.030093 16 C 5.891858 4.715262 3.605613 2.738969 4.890661 17 C 6.603192 5.453694 4.549025 3.748947 5.496595 18 C 6.949407 5.991221 5.115236 4.541731 6.168371 19 C 6.638273 5.874356 4.890374 4.540974 6.289871 20 C 5.932077 5.196921 4.029377 3.752251 5.768239 21 H 6.021489 5.501448 4.334591 4.284996 6.228700 22 H 7.209053 6.598877 5.692787 5.474236 7.065456 23 H 7.710161 6.780462 6.031904 5.473448 6.869331 24 H 7.157503 5.927245 5.168736 4.279089 5.775284 25 H 5.956870 4.672041 3.615533 2.585832 4.712876 26 H 5.181475 4.190387 2.861098 2.300702 4.673115 27 O 6.537041 5.786219 4.397528 4.064071 6.443623 28 H 6.506498 5.949895 4.602173 4.491519 6.732084 11 12 13 14 15 11 H 0.000000 12 H 2.487660 0.000000 13 H 4.312000 2.497030 0.000000 14 O 6.075516 4.829235 2.439632 0.000000 15 C 6.510870 6.444245 4.846527 3.313586 0.000000 16 C 6.790550 7.201373 5.940913 4.626718 1.398495 17 C 7.406246 7.960595 6.865088 5.688714 2.425349 18 C 7.751593 8.046485 6.876019 5.739025 2.801567 19 C 7.519894 7.387499 5.963389 4.746165 2.423416 20 C 6.914880 6.563744 4.873768 3.406051 1.400709 21 H 7.031836 6.287413 4.351884 2.783252 2.157833 22 H 8.055264 7.738615 6.315972 5.212004 3.407438 23 H 8.433791 8.827971 7.791646 6.758438 3.888900 24 H 7.872369 8.696758 7.779841 6.683693 3.409056 25 H 6.819085 7.431752 6.286969 5.021285 2.156266 26 H 6.193898 6.180358 4.625014 3.145803 2.149494 27 O 7.614569 7.014080 4.883539 2.598382 2.419618 28 H 7.593224 6.676434 4.368403 1.948774 2.937430 16 17 18 19 20 16 C 0.000000 17 C 1.396528 0.000000 18 C 2.418214 1.396234 0.000000 19 C 2.789569 2.417960 1.397935 0.000000 20 C 2.416813 2.792842 2.419753 1.394223 0.000000 21 H 3.402870 3.881466 3.406847 2.156768 1.088677 22 H 3.877093 3.404107 2.158419 1.087536 2.152910 23 H 3.404281 2.157278 1.087340 2.158626 3.404796 24 H 2.155889 1.087562 2.157768 3.404908 3.880333 25 H 1.089523 2.158173 3.405458 3.878966 3.403779 26 H 2.621317 4.013838 4.810136 4.570757 3.416728 27 O 3.431066 4.608667 4.977673 4.337971 3.062572 28 H 4.148941 5.262748 5.439453 4.578885 3.242773 21 22 23 24 25 21 H 0.000000 22 H 2.481222 0.000000 23 H 4.304529 2.487028 0.000000 24 H 4.968910 4.304427 2.486981 0.000000 25 H 4.301735 4.966458 4.304230 2.483205 0.000000 26 H 3.763441 5.528450 5.878234 4.694827 2.370851 27 O 2.990332 5.074654 6.029976 5.479497 3.631639 28 H 2.830159 5.158946 6.477504 6.209646 4.463423 26 27 28 26 H 0.000000 27 O 2.048387 0.000000 28 H 2.704530 0.981620 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 -0.684562 1.278809 0.925878 2 6 0 0.584012 1.406760 0.075730 3 6 0 1.600267 0.325675 0.049875 4 6 0 2.737918 0.515745 -0.749849 5 6 0 3.732815 -0.456841 -0.790329 6 6 0 3.606454 -1.621815 -0.027441 7 6 0 2.475688 -1.813023 0.769731 8 6 0 1.474820 -0.842985 0.816244 9 1 0 0.591806 -1.016281 1.422838 10 1 0 2.374209 -2.719841 1.360865 11 1 0 4.384442 -2.380977 -0.058712 12 1 0 4.611765 -0.306262 -1.412350 13 1 0 2.818789 1.429788 -1.331563 14 8 0 0.711975 2.427254 -0.611701 15 6 0 -1.574569 0.215482 0.315464 16 6 0 -2.119712 -0.808453 1.096594 17 6 0 -2.972216 -1.755542 0.525148 18 6 0 -3.296191 -1.674345 -0.830550 19 6 0 -2.765294 -0.644156 -1.612266 20 6 0 -1.913349 0.300155 -1.041018 21 1 0 -1.509747 1.109128 -1.647554 22 1 0 -3.019671 -0.575080 -2.667375 23 1 0 -3.960821 -2.409962 -1.277140 24 1 0 -3.394274 -2.546675 1.140587 25 1 0 -1.882221 -0.860392 2.158649 26 1 0 -0.410428 0.986520 1.949661 27 8 0 -1.340976 2.530956 0.977710 28 1 0 -0.888323 3.071551 0.294746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8222294 0.3870389 0.3163766 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 1013.9460687104 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000859 0.000140 0.000399 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862656854 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138616 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 = 0.1058527119D+00 E2= -0.2898563060D+00 alpha-beta T2 = 0.5401704788D+00 E2= -0.1551765114D+01 beta-beta T2 = 0.1058527119D+00 E2= -0.2898563060D+00 ANorm= 0.1323584490D+01 E2 = -0.2131477726D+01 EUMP2 = -0.68899413458004D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.25D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.91D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.95D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.78D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.37D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.55D-08 Max=4.70D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.90D-09 Max=2.51D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.54D-09 Max=8.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.96D-10 Max=1.93D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.88D-10 Max=5.74D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.81D-11 Max=2.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.36D-11 Max=9.31D-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 -0.000005212 -0.000191930 -0.000142663 2 6 -0.000174279 -0.000097899 -0.000128966 3 6 0.000220464 0.000085636 0.000122139 4 6 -0.000063671 -0.000093090 -0.000061732 5 6 -0.000011509 0.000002462 0.000039617 6 6 0.000034929 0.000023550 -0.000007253 7 6 0.000072467 -0.000033187 0.000022181 8 6 -0.000091825 0.000067062 -0.000091641 9 1 -0.000003309 -0.000019776 0.000023143 10 1 -0.000033327 0.000015172 0.000023831 11 1 -0.000032064 0.000002347 -0.000002069 12 1 0.000028077 -0.000010302 -0.000025883 13 1 0.000018872 0.000024888 -0.000028850 14 8 0.000007931 0.000119344 -0.000062187 15 6 0.000149545 0.000073939 -0.000092758 16 6 0.000006889 -0.000081157 0.000134365 17 6 -0.000066341 0.000087424 -0.000091566 18 6 0.000078723 0.000034660 -0.000019527 19 6 -0.000072439 -0.000035512 0.000024987 20 6 -0.000088286 0.000078476 0.000122184 21 1 0.000025803 -0.000015561 -0.000014225 22 1 0.000006426 -0.000021808 -0.000035403 23 1 0.000024925 -0.000028863 0.000014090 24 1 0.000007740 -0.000003728 0.000044158 25 1 -0.000053083 -0.000039200 -0.000007745 26 1 0.000025565 0.000076775 0.000081717 27 8 0.000076782 0.000001412 0.000176786 28 1 -0.000089791 -0.000021134 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220464 RMS 0.000073502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186279 RMS 0.000043073 Search for a local minimum. Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.34D-06 DEPred=-3.56D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.7149D+00 8.7815D-02 Trust test= 1.22D+00 RLast= 2.93D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00305 0.00410 0.01065 0.01809 0.01917 Eigenvalues --- 0.02692 0.02734 0.02793 0.02800 0.02815 Eigenvalues --- 0.02824 0.02834 0.02840 0.02844 0.02848 Eigenvalues --- 0.02850 0.02852 0.02857 0.02859 0.02860 Eigenvalues --- 0.02873 0.02985 0.03623 0.07213 0.07914 Eigenvalues --- 0.08202 0.15793 0.15972 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16043 Eigenvalues --- 0.16194 0.17311 0.18130 0.20195 0.21981 Eigenvalues --- 0.21998 0.22005 0.22149 0.23307 0.23618 Eigenvalues --- 0.24979 0.25494 0.27969 0.30610 0.32193 Eigenvalues --- 0.32825 0.33138 0.33150 0.33153 0.33154 Eigenvalues --- 0.33180 0.33196 0.33275 0.33306 0.34649 Eigenvalues --- 0.35920 0.40009 0.46619 0.47309 0.50319 Eigenvalues --- 0.50427 0.50537 0.51013 0.55758 0.56246 Eigenvalues --- 0.56294 0.56609 0.56620 0.56849 0.57705 Eigenvalues --- 0.59459 0.62379 0.99035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.32312274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20307 0.03987 -0.18194 -0.19783 0.13684 Iteration 1 RMS(Cart)= 0.00541237 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89591 -0.00019 0.00025 -0.00031 -0.00006 2.89585 R2 2.86303 0.00003 -0.00015 0.00014 -0.00001 2.86302 R3 2.07759 -0.00004 0.00000 -0.00003 -0.00003 2.07757 R4 2.67344 -0.00004 0.00032 -0.00021 0.00011 2.67354 R5 2.80431 0.00013 0.00010 0.00012 0.00023 2.80454 R6 2.33772 -0.00007 0.00005 -0.00004 0.00000 2.33773 R7 2.65231 -0.00007 0.00013 -0.00011 0.00002 2.65233 R8 2.65156 -0.00002 -0.00004 0.00000 -0.00004 2.65152 R9 2.63031 0.00002 -0.00007 0.00007 0.00000 2.63031 R10 2.05312 -0.00004 0.00001 -0.00010 -0.00009 2.05303 R11 2.64233 0.00001 0.00008 -0.00001 0.00007 2.64240 R12 2.05463 -0.00003 -0.00003 -0.00002 -0.00005 2.05458 R13 2.63932 0.00000 -0.00002 0.00003 0.00001 2.63932 R14 2.05500 -0.00003 -0.00002 -0.00004 -0.00005 2.05495 R15 2.63539 0.00005 0.00000 0.00010 0.00009 2.63548 R16 2.05456 -0.00003 -0.00002 -0.00004 -0.00007 2.05449 R17 2.05077 -0.00003 0.00004 -0.00012 -0.00008 2.05069 R18 2.64277 -0.00014 -0.00009 -0.00012 -0.00021 2.64257 R19 2.64696 0.00009 -0.00001 0.00016 0.00015 2.64710 R20 2.63906 0.00006 0.00001 0.00010 0.00012 2.63917 R21 2.05890 -0.00001 0.00020 -0.00020 0.00000 2.05890 R22 2.63850 -0.00003 0.00006 -0.00007 -0.00001 2.63849 R23 2.05519 -0.00002 -0.00002 -0.00002 -0.00004 2.05515 R24 2.64171 0.00008 0.00000 0.00013 0.00013 2.64185 R25 2.05477 -0.00003 -0.00002 -0.00005 -0.00007 2.05470 R26 2.63470 -0.00002 0.00002 -0.00001 0.00001 2.63470 R27 2.05514 -0.00003 -0.00003 -0.00004 -0.00007 2.05508 R28 2.05730 -0.00002 -0.00007 -0.00001 -0.00008 2.05723 R29 1.85499 0.00004 0.00007 0.00004 0.00012 1.85511 A1 1.89798 -0.00010 -0.00033 0.00007 -0.00027 1.89771 A2 1.90963 0.00000 0.00027 -0.00073 -0.00046 1.90917 A3 1.90765 -0.00005 -0.00034 0.00001 -0.00033 1.90732 A4 1.91247 -0.00002 0.00009 -0.00004 0.00005 1.91252 A5 1.94269 0.00012 -0.00012 0.00013 0.00001 1.94270 A6 1.89324 0.00004 0.00044 0.00054 0.00099 1.89423 A7 2.11266 -0.00006 0.00032 -0.00013 0.00019 2.11286 A8 2.05193 -0.00002 -0.00035 0.00016 -0.00020 2.05173 A9 2.11817 0.00008 0.00005 -0.00001 0.00004 2.11821 A10 2.05596 -0.00007 0.00007 -0.00032 -0.00025 2.05571 A11 2.13651 0.00000 -0.00020 0.00023 0.00003 2.13654 A12 2.09032 0.00006 0.00012 0.00009 0.00021 2.09053 A13 2.09591 -0.00002 -0.00019 0.00004 -0.00015 2.09576 A14 2.07070 -0.00001 0.00010 -0.00012 -0.00003 2.07067 A15 2.11657 0.00003 0.00010 0.00008 0.00018 2.11675 A16 2.09637 0.00000 0.00011 -0.00008 0.00003 2.09640 A17 2.09174 0.00002 -0.00010 0.00017 0.00007 2.09181 A18 2.09506 -0.00002 -0.00001 -0.00009 -0.00010 2.09496 A19 2.09282 0.00001 0.00002 0.00002 0.00004 2.09286 A20 2.09589 -0.00002 0.00003 -0.00012 -0.00009 2.09579 A21 2.09446 0.00001 -0.00005 0.00010 0.00006 2.09451 A22 2.10001 -0.00001 -0.00007 0.00006 -0.00001 2.10000 A23 2.09449 -0.00001 0.00003 -0.00006 -0.00003 2.09446 A24 2.08867 0.00001 0.00004 0.00000 0.00004 2.08871 A25 2.09088 -0.00004 0.00001 -0.00014 -0.00012 2.09076 A26 2.10719 0.00001 -0.00022 0.00005 -0.00016 2.10703 A27 2.08464 0.00003 0.00021 0.00007 0.00028 2.08492 A28 2.11509 -0.00005 0.00075 -0.00033 0.00043 2.11552 A29 2.08269 0.00000 -0.00071 0.00022 -0.00049 2.08221 A30 2.08391 0.00004 0.00001 0.00009 0.00011 2.08402 A31 2.10127 0.00001 -0.00013 0.00008 -0.00004 2.10122 A32 2.08794 -0.00005 0.00024 -0.00031 -0.00007 2.08788 A33 2.09394 0.00004 -0.00012 0.00023 0.00011 2.09405 A34 2.09384 -0.00001 0.00018 -0.00016 0.00002 2.09386 A35 2.09286 0.00000 -0.00020 0.00013 -0.00007 2.09280 A36 2.09638 0.00001 0.00001 0.00003 0.00004 2.09642 A37 2.09173 0.00001 -0.00011 0.00010 0.00000 2.09173 A38 2.09588 -0.00002 0.00003 -0.00014 -0.00011 2.09577 A39 2.09558 0.00001 0.00007 0.00004 0.00011 2.09569 A40 2.09679 -0.00001 -0.00007 0.00004 -0.00002 2.09677 A41 2.09497 0.00000 0.00009 -0.00005 0.00004 2.09501 A42 2.09141 0.00001 -0.00003 0.00000 -0.00002 2.09139 A43 2.09860 -0.00004 0.00011 -0.00017 -0.00006 2.09854 A44 2.08839 -0.00001 -0.00009 -0.00010 -0.00019 2.08820 A45 2.09619 0.00005 -0.00002 0.00027 0.00025 2.09644 A46 1.82139 0.00015 0.00019 0.00038 0.00057 1.82197 D1 -1.21610 0.00005 -0.00144 -0.00115 -0.00259 -1.21868 D2 1.89463 0.00003 -0.00088 -0.00032 -0.00120 1.89344 D3 0.87227 -0.00002 -0.00137 -0.00158 -0.00296 0.86932 D4 -2.30018 -0.00004 -0.00081 -0.00076 -0.00157 -2.30175 D5 2.94306 0.00000 -0.00088 -0.00135 -0.00223 2.94083 D6 -0.22939 -0.00002 -0.00032 -0.00052 -0.00084 -0.23023 D7 2.27951 -0.00001 -0.00412 0.00086 -0.00327 2.27624 D8 -0.92098 0.00000 -0.00272 0.00039 -0.00233 -0.92331 D9 0.19291 0.00005 -0.00431 0.00173 -0.00258 0.19033 D10 -3.00759 0.00007 -0.00290 0.00126 -0.00164 -3.00923 D11 -1.90116 -0.00007 -0.00485 0.00099 -0.00385 -1.90501 D12 1.18153 -0.00005 -0.00345 0.00053 -0.00291 1.17862 D13 0.20244 -0.00001 -0.00105 -0.00082 -0.00186 0.20057 D14 -1.89437 0.00007 -0.00033 -0.00099 -0.00132 -1.89569 D15 2.28340 -0.00001 -0.00066 -0.00137 -0.00203 2.28137 D16 -3.13887 0.00006 0.00414 0.00450 0.00864 -3.13024 D17 -0.02757 0.00006 0.00386 0.00445 0.00831 -0.01926 D18 0.03476 0.00009 0.00356 0.00364 0.00720 0.04196 D19 -3.13712 0.00009 0.00329 0.00358 0.00687 -3.13025 D20 3.12104 0.00000 0.00000 -0.00007 -0.00007 3.12097 D21 -0.02363 0.00000 -0.00025 -0.00015 -0.00040 -0.02404 D22 0.00890 0.00000 0.00027 -0.00002 0.00025 0.00915 D23 -3.13577 0.00000 0.00002 -0.00010 -0.00008 -3.13585 D24 -3.12017 0.00000 -0.00005 -0.00008 -0.00013 -3.12030 D25 0.05490 0.00000 -0.00051 0.00046 -0.00004 0.05486 D26 -0.00944 -0.00001 -0.00033 -0.00014 -0.00047 -0.00991 D27 -3.11755 0.00000 -0.00079 0.00040 -0.00039 -3.11794 D28 -0.00776 0.00001 -0.00002 0.00017 0.00015 -0.00761 D29 3.13997 0.00001 -0.00011 0.00031 0.00019 3.14016 D30 3.13700 0.00001 0.00024 0.00025 0.00049 3.13749 D31 0.00154 0.00001 0.00014 0.00039 0.00053 0.00208 D32 0.00714 -0.00001 -0.00017 -0.00016 -0.00032 0.00682 D33 -3.14063 -0.00001 0.00001 -0.00033 -0.00032 -3.14095 D34 -3.14060 -0.00001 -0.00007 -0.00030 -0.00037 -3.14097 D35 -0.00518 -0.00001 0.00011 -0.00047 -0.00036 -0.00554 D36 -0.00773 0.00001 0.00010 0.00000 0.00010 -0.00763 D37 3.13787 -0.00001 0.00021 -0.00042 -0.00021 3.13766 D38 3.14004 0.00001 -0.00008 0.00017 0.00010 3.14013 D39 0.00245 -0.00001 0.00004 -0.00025 -0.00021 0.00224 D40 0.00889 0.00000 0.00015 0.00015 0.00030 0.00918 D41 3.11744 0.00000 0.00059 -0.00039 0.00020 3.11764 D42 -3.13669 0.00002 0.00004 0.00057 0.00060 -3.13609 D43 -0.02814 0.00002 0.00048 0.00003 0.00051 -0.02763 D44 3.10594 0.00001 0.00123 -0.00008 0.00115 3.10709 D45 -0.02730 0.00003 0.00202 -0.00022 0.00180 -0.02550 D46 0.02329 0.00000 -0.00015 0.00038 0.00023 0.02352 D47 -3.10995 0.00001 0.00064 0.00024 0.00088 -3.10907 D48 -3.10602 0.00000 -0.00144 0.00040 -0.00105 -3.10706 D49 0.03306 -0.00001 -0.00080 -0.00010 -0.00090 0.03215 D50 -0.02226 0.00001 -0.00004 -0.00007 -0.00011 -0.02237 D51 3.11681 0.00000 0.00060 -0.00057 0.00003 3.11684 D52 -0.01234 0.00000 0.00004 -0.00012 -0.00008 -0.01242 D53 -3.13820 -0.00002 0.00076 -0.00070 0.00006 -3.13814 D54 3.12087 -0.00001 -0.00076 0.00002 -0.00074 3.12014 D55 -0.00498 -0.00003 -0.00003 -0.00056 -0.00059 -0.00558 D56 0.00017 -0.00002 0.00027 -0.00045 -0.00018 -0.00001 D57 -3.14017 -0.00001 -0.00016 -0.00032 -0.00048 -3.14065 D58 3.12600 0.00000 -0.00046 0.00013 -0.00032 3.12567 D59 -0.01434 0.00001 -0.00089 0.00026 -0.00063 -0.01497 D60 0.00082 0.00003 -0.00046 0.00076 0.00030 0.00112 D61 -3.13613 0.00002 -0.00008 0.00067 0.00058 -3.13555 D62 3.14116 0.00002 -0.00003 0.00063 0.00060 -3.14142 D63 0.00420 0.00001 0.00035 0.00054 0.00089 0.00509 D64 0.01031 -0.00002 0.00035 -0.00050 -0.00015 0.01016 D65 -3.12875 -0.00001 -0.00030 0.00000 -0.00029 -3.12904 D66 -3.13591 -0.00001 -0.00003 -0.00041 -0.00044 -3.13634 D67 0.00822 0.00000 -0.00067 0.00010 -0.00058 0.00764 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.024028 0.001800 NO RMS Displacement 0.005410 0.001200 NO Predicted change in Energy=-1.498974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176176 -0.311491 -0.179107 2 6 0 -0.200627 -0.492757 1.342355 3 6 0 0.967695 -0.117377 2.177016 4 6 0 0.876169 -0.325499 3.562032 5 6 0 1.952925 -0.013422 4.387014 6 6 0 3.131999 0.499669 3.837693 7 6 0 3.225828 0.706781 2.459656 8 6 0 2.151778 0.395741 1.626178 9 1 0 2.231681 0.583182 0.560300 10 1 0 4.140554 1.109082 2.031392 11 1 0 3.973090 0.742721 4.482672 12 1 0 1.877540 -0.174872 5.459551 13 1 0 -0.047338 -0.728629 3.968134 14 8 0 -1.239703 -0.932404 1.849680 15 6 0 -0.208316 1.170312 -0.493097 16 6 0 0.705028 1.742145 -1.384328 17 6 0 0.634034 3.102360 -1.692931 18 6 0 -0.362498 3.896083 -1.121628 19 6 0 -1.286994 3.325830 -0.241548 20 6 0 -1.214396 1.968085 0.066872 21 1 0 -1.941552 1.521888 0.743099 22 1 0 -2.067866 3.940012 0.200805 23 1 0 -0.419956 4.955076 -1.361323 24 1 0 1.346372 3.538248 -2.389579 25 1 0 1.470157 1.118460 -1.845473 26 1 0 0.744860 -0.754134 -0.584621 27 8 0 -1.285105 -0.981594 -0.747294 28 1 0 -1.851518 -1.210847 0.021029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532417 0.000000 3 C 2.626297 1.484097 0.000000 4 C 3.886354 2.472737 1.403553 0.000000 5 C 5.046917 3.759986 2.421895 1.391901 0.000000 6 C 5.266562 4.279955 2.796927 2.417780 1.398296 7 C 4.424204 3.798401 2.420390 2.793159 2.419439 8 C 3.029620 2.530571 1.403126 2.427940 2.798066 9 H 2.673001 2.772251 2.168459 3.416652 3.882960 10 H 5.053562 4.678302 3.404768 3.880347 3.405098 11 H 6.329293 5.367300 3.884355 3.402880 2.159160 12 H 6.002572 4.622892 3.406781 2.150816 1.087236 13 H 4.170157 2.640804 2.147562 1.086415 2.165186 14 O 2.373310 1.237072 2.375716 2.788799 4.180367 15 C 1.515046 2.476842 3.189146 4.456190 5.466962 16 C 2.538996 3.640028 4.026163 5.363853 6.160167 17 C 3.821320 4.778545 5.045249 6.278813 6.957967 18 C 4.315871 5.035805 5.362679 6.425941 7.140766 19 C 3.803672 4.274406 4.773757 5.699009 6.562870 20 C 2.516918 2.951326 3.682850 4.674092 5.711560 21 H 2.707083 2.729235 3.634148 4.393037 5.549977 22 H 4.668844 4.943598 5.438975 6.177360 7.022873 23 H 5.403128 6.085792 6.338391 7.335110 7.959894 24 H 4.693062 5.706973 5.861807 7.111351 7.674926 25 H 2.744439 3.943322 4.237945 5.628406 6.352804 26 H 1.099400 2.162291 2.842843 4.170816 5.169645 27 O 1.414779 2.404514 3.791249 4.865373 6.146813 28 H 1.911980 2.233158 3.713747 4.556624 5.913496 6 7 8 9 10 6 C 0.000000 7 C 1.396670 0.000000 8 C 2.421246 1.394638 0.000000 9 H 3.399831 2.147361 1.085180 0.000000 10 H 2.156685 1.087189 2.151345 2.466674 0.000000 11 H 1.087431 2.156916 3.405456 4.294526 2.484157 12 H 2.158493 3.405079 3.885299 4.970183 4.303724 13 H 3.410852 3.879372 3.403685 4.304429 4.966547 14 O 5.011467 4.795829 3.649118 4.001251 5.757417 15 C 5.510282 4.552687 3.265170 2.721755 5.028863 16 C 5.890962 4.711966 3.601255 2.730466 4.885771 17 C 6.603154 5.449787 4.543768 3.738421 5.489939 18 C 6.952841 5.989434 5.111205 4.531441 6.163310 19 C 6.644915 5.875499 4.888658 4.532786 6.287966 20 C 5.938559 5.199221 4.029247 3.746582 5.768251 21 H 6.030121 5.505705 4.336288 4.281409 6.230741 22 H 7.218137 6.601468 5.692007 5.466594 7.064679 23 H 7.713417 6.777878 6.027148 5.462350 6.862976 24 H 7.155442 5.921540 5.162397 4.268252 5.766567 25 H 5.953402 4.667547 3.610996 2.579571 4.707568 26 H 5.179509 4.190119 2.861689 2.304321 4.673953 27 O 6.536593 5.786506 4.398021 4.065232 6.444362 28 H 6.506014 5.950096 4.602608 4.492423 6.732649 11 12 13 14 15 11 H 0.000000 12 H 2.487488 0.000000 13 H 4.312013 2.497223 0.000000 14 O 6.075517 4.829309 2.439490 0.000000 15 C 6.513468 6.449367 4.851235 3.312670 0.000000 16 C 6.789755 7.203361 5.943032 4.625365 1.398386 17 C 7.406434 7.965209 6.869382 5.686854 2.425276 18 C 7.755591 8.056200 6.884255 5.736937 2.801544 19 C 7.527230 7.400792 5.974681 4.744263 2.423444 20 C 6.921764 6.575205 4.884070 3.404685 1.400787 21 H 7.040916 6.301538 4.365058 2.782205 2.157753 22 H 8.065371 7.755831 6.330206 5.210094 3.407443 23 H 8.437716 8.838505 7.800414 6.756104 3.888836 24 H 7.870353 8.699324 7.782620 6.681754 3.408932 25 H 6.815517 7.429807 6.285901 5.020312 2.156126 26 H 6.191890 6.176611 4.621235 3.145806 2.149514 27 O 7.614093 7.012706 4.881734 2.597836 2.419668 28 H 7.592677 6.675075 4.366605 1.948284 2.938428 16 17 18 19 20 16 C 0.000000 17 C 1.396589 0.000000 18 C 2.418278 1.396230 0.000000 19 C 2.789652 2.418016 1.398006 0.000000 20 C 2.416862 2.792881 2.419802 1.394226 0.000000 21 H 3.402771 3.881466 3.406967 2.156892 1.088637 22 H 3.877139 3.404139 2.158481 1.087500 2.152869 23 H 3.404268 2.157177 1.087300 2.158725 3.404848 24 H 2.155884 1.087539 2.157772 3.404963 3.880348 25 H 1.089523 2.158294 3.405549 3.879038 3.403785 26 H 2.621550 4.014123 4.810315 4.570802 3.416666 27 O 3.432958 4.610424 4.978259 4.337014 3.060796 28 H 4.151039 5.264921 5.440917 4.579200 3.242474 21 22 23 24 25 21 H 0.000000 22 H 2.481403 0.000000 23 H 4.304721 2.487208 0.000000 24 H 4.968885 4.304477 2.486890 0.000000 25 H 4.301537 4.966489 4.304248 2.483294 0.000000 26 H 3.762968 5.528411 5.878362 4.695128 2.371162 27 O 2.986573 5.072851 6.030719 5.481856 3.634239 28 H 2.827956 5.158535 6.479111 6.212201 4.465761 26 27 28 26 H 0.000000 27 O 2.049136 0.000000 28 H 2.704917 0.981683 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 -0.683533 1.277453 0.927203 2 6 0 0.583721 1.405061 0.075097 3 6 0 1.600613 0.324424 0.048655 4 6 0 2.741857 0.519254 -0.744797 5 6 0 3.737450 -0.452617 -0.785438 6 6 0 3.608057 -1.621577 -0.029118 7 6 0 2.473771 -1.817331 0.761934 8 6 0 1.472230 -0.847933 0.808825 9 1 0 0.586555 -1.024324 1.410558 10 1 0 2.369927 -2.727297 1.347729 11 1 0 4.386495 -2.380218 -0.060825 12 1 0 4.619336 -0.298476 -1.402366 13 1 0 2.824670 1.436111 -1.321696 14 8 0 0.710764 2.425693 -0.612303 15 6 0 -1.575381 0.215685 0.316776 16 6 0 -2.117356 -0.811113 1.096154 17 6 0 -2.970489 -1.757305 0.524012 18 6 0 -3.298257 -1.672181 -0.830528 19 6 0 -2.770698 -0.638812 -1.610433 20 6 0 -1.918049 0.304481 -1.038547 21 1 0 -1.516716 1.115790 -1.643394 22 1 0 -3.028427 -0.566326 -2.664462 23 1 0 -3.962983 -2.407362 -1.277597 24 1 0 -3.390124 -2.550692 1.138167 25 1 0 -1.877396 -0.865664 2.157523 26 1 0 -0.407537 0.983345 1.949948 27 8 0 -1.338507 2.530340 0.980898 28 1 0 -0.885467 3.071917 0.298879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8229918 0.3868951 0.3161395 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 1013.9323778532 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000872 -0.000151 0.000081 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862638833 A.U. after 11 cycles NFock= 11 Conv=0.94D-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= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138388 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 = 0.1058557176D+00 E2= -0.2898614191D+00 alpha-beta T2 = 0.5401743206D+00 E2= -0.1551774965D+01 beta-beta T2 = 0.1058557176D+00 E2= -0.2898614191D+00 ANorm= 0.1323588212D+01 E2 = -0.2131497804D+01 EUMP2 = -0.68899413663603D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=5.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.96D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.79D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=4.70D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.88D-09 Max=2.53D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.53D-09 Max=8.89D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.94D-10 Max=1.96D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.87D-10 Max=5.68D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.76D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.34D-11 Max=9.24D-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 -0.000086169 -0.000178483 -0.000062877 2 6 -0.000134282 -0.000122107 -0.000077507 3 6 0.000119083 0.000037727 0.000081711 4 6 -0.000013278 -0.000026675 -0.000088092 5 6 0.000006963 0.000010842 0.000024620 6 6 -0.000007461 0.000005145 -0.000013596 7 6 0.000019685 -0.000031869 0.000019086 8 6 -0.000049375 0.000032696 -0.000032123 9 1 0.000013027 0.000005028 0.000029842 10 1 -0.000009587 0.000013573 0.000007512 11 1 -0.000010312 0.000002640 0.000003377 12 1 0.000018511 -0.000010775 -0.000007846 13 1 -0.000002192 0.000008740 -0.000006557 14 8 0.000032885 0.000099940 -0.000008908 15 6 0.000017214 0.000081095 -0.000008312 16 6 0.000003930 -0.000035141 0.000043870 17 6 -0.000073821 0.000040841 -0.000083381 18 6 0.000078030 -0.000013883 0.000020294 19 6 -0.000040540 -0.000053037 -0.000017184 20 6 -0.000014228 0.000083673 0.000073899 21 1 0.000005886 -0.000009734 -0.000005913 22 1 0.000003506 0.000001701 -0.000013078 23 1 -0.000001124 -0.000006267 -0.000000862 24 1 0.000018393 0.000009246 0.000038269 25 1 -0.000029688 -0.000025062 -0.000000968 26 1 -0.000008459 0.000029462 0.000012836 27 8 0.000141776 -0.000001029 0.000099412 28 1 0.000001629 0.000051714 -0.000027523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178483 RMS 0.000051224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165282 RMS 0.000028477 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 6 7 8 9 10 11 12 13 DE= -2.06D-06 DEPred=-1.50D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.7149D+00 5.5516D-02 Trust test= 1.37D+00 RLast= 1.85D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00306 0.00369 0.00963 0.01691 0.01935 Eigenvalues --- 0.02652 0.02730 0.02777 0.02799 0.02817 Eigenvalues --- 0.02825 0.02834 0.02839 0.02845 0.02847 Eigenvalues --- 0.02851 0.02852 0.02857 0.02859 0.02860 Eigenvalues --- 0.02869 0.02982 0.03600 0.07203 0.07946 Eigenvalues --- 0.08210 0.15839 0.15964 0.15981 0.15998 Eigenvalues --- 0.16000 0.16000 0.16011 0.16024 0.16061 Eigenvalues --- 0.16110 0.17289 0.17963 0.20351 0.21981 Eigenvalues --- 0.21998 0.22005 0.22195 0.23431 0.23546 Eigenvalues --- 0.25149 0.25638 0.28077 0.30150 0.32151 Eigenvalues --- 0.32914 0.33139 0.33150 0.33154 0.33156 Eigenvalues --- 0.33181 0.33202 0.33279 0.33337 0.34579 Eigenvalues --- 0.35704 0.40693 0.46410 0.49101 0.50247 Eigenvalues --- 0.50346 0.50646 0.51229 0.55762 0.56223 Eigenvalues --- 0.56263 0.56603 0.56636 0.56812 0.57136 Eigenvalues --- 0.60273 0.62494 0.99002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.07668192D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64394 -0.56223 -0.25625 0.11328 0.06125 Iteration 1 RMS(Cart)= 0.00497548 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89585 -0.00007 -0.00008 0.00002 -0.00006 2.89579 R2 2.86302 0.00006 0.00011 0.00001 0.00013 2.86315 R3 2.07757 -0.00002 -0.00011 0.00002 -0.00009 2.07748 R4 2.67354 -0.00017 -0.00011 -0.00015 -0.00026 2.67328 R5 2.80454 0.00009 0.00024 0.00012 0.00037 2.80490 R6 2.33773 -0.00007 -0.00001 0.00000 -0.00002 2.33771 R7 2.65233 -0.00007 -0.00003 0.00001 -0.00002 2.65231 R8 2.65152 -0.00001 -0.00004 0.00004 0.00000 2.65152 R9 2.63031 0.00001 0.00001 0.00004 0.00006 2.63037 R10 2.05303 0.00000 -0.00008 0.00002 -0.00006 2.05297 R11 2.64240 -0.00002 0.00005 0.00001 0.00007 2.64246 R12 2.05458 -0.00001 -0.00004 -0.00002 -0.00007 2.05451 R13 2.63932 -0.00002 0.00001 0.00002 0.00003 2.63935 R14 2.05495 -0.00001 -0.00005 -0.00001 -0.00006 2.05489 R15 2.63548 0.00002 0.00009 0.00002 0.00012 2.63560 R16 2.05449 -0.00001 -0.00006 0.00000 -0.00006 2.05442 R17 2.05069 -0.00003 -0.00010 0.00001 -0.00008 2.05061 R18 2.64257 -0.00005 -0.00019 0.00006 -0.00013 2.64244 R19 2.64710 0.00004 0.00015 0.00004 0.00018 2.64729 R20 2.63917 0.00002 0.00010 0.00005 0.00015 2.63932 R21 2.05890 -0.00001 -0.00002 0.00004 0.00001 2.05891 R22 2.63849 -0.00004 -0.00002 0.00000 -0.00002 2.63847 R23 2.05515 -0.00001 -0.00004 -0.00003 -0.00007 2.05508 R24 2.64185 0.00003 0.00012 0.00004 0.00016 2.64201 R25 2.05470 -0.00001 -0.00007 0.00001 -0.00006 2.05464 R26 2.63470 -0.00003 0.00001 -0.00002 -0.00002 2.63469 R27 2.05508 -0.00001 -0.00006 -0.00001 -0.00007 2.05501 R28 2.05723 0.00000 -0.00006 -0.00003 -0.00009 2.05713 R29 1.85511 -0.00003 0.00005 -0.00003 0.00002 1.85513 A1 1.89771 -0.00003 -0.00056 0.00028 -0.00029 1.89742 A2 1.90917 0.00001 -0.00004 -0.00014 -0.00018 1.90899 A3 1.90732 -0.00001 -0.00017 0.00010 -0.00007 1.90724 A4 1.91252 0.00000 0.00002 -0.00017 -0.00015 1.91238 A5 1.94270 0.00003 0.00031 -0.00023 0.00008 1.94278 A6 1.89423 0.00000 0.00045 0.00016 0.00060 1.89483 A7 2.11286 0.00001 0.00010 0.00005 0.00016 2.11301 A8 2.05173 0.00001 -0.00003 0.00005 0.00002 2.05175 A9 2.11821 -0.00002 -0.00008 -0.00009 -0.00016 2.11804 A10 2.05571 -0.00008 -0.00027 -0.00015 -0.00042 2.05529 A11 2.13654 0.00007 0.00007 0.00018 0.00024 2.13678 A12 2.09053 0.00001 0.00020 -0.00002 0.00017 2.09070 A13 2.09576 0.00001 -0.00012 0.00006 -0.00006 2.09570 A14 2.07067 -0.00001 -0.00005 -0.00004 -0.00009 2.07058 A15 2.11675 0.00000 0.00017 -0.00002 0.00015 2.11690 A16 2.09640 -0.00001 0.00001 -0.00004 -0.00003 2.09636 A17 2.09181 0.00002 0.00009 0.00002 0.00011 2.09191 A18 2.09496 -0.00001 -0.00010 0.00002 -0.00007 2.09489 A19 2.09286 0.00000 0.00004 0.00000 0.00004 2.09290 A20 2.09579 -0.00001 -0.00009 0.00000 -0.00009 2.09571 A21 2.09451 0.00001 0.00005 0.00000 0.00005 2.09456 A22 2.10000 0.00000 -0.00001 0.00004 0.00003 2.10003 A23 2.09446 -0.00001 -0.00004 0.00001 -0.00003 2.09443 A24 2.08871 0.00000 0.00006 -0.00005 0.00001 2.08872 A25 2.09076 -0.00002 -0.00012 -0.00003 -0.00014 2.09061 A26 2.10703 0.00003 -0.00005 0.00003 -0.00002 2.10701 A27 2.08492 -0.00001 0.00017 -0.00002 0.00015 2.08507 A28 2.11552 -0.00007 0.00026 -0.00027 -0.00001 2.11551 A29 2.08221 0.00006 -0.00029 0.00017 -0.00012 2.08209 A30 2.08402 0.00002 0.00008 0.00008 0.00016 2.08418 A31 2.10122 0.00001 -0.00001 -0.00003 -0.00004 2.10119 A32 2.08788 -0.00003 -0.00010 -0.00007 -0.00017 2.08770 A33 2.09405 0.00003 0.00010 0.00010 0.00020 2.09426 A34 2.09386 -0.00002 0.00000 -0.00006 -0.00006 2.09380 A35 2.09280 0.00001 -0.00004 0.00005 0.00002 2.09281 A36 2.09642 0.00001 0.00004 0.00001 0.00005 2.09647 A37 2.09173 0.00002 0.00000 0.00006 0.00006 2.09179 A38 2.09577 -0.00001 -0.00010 0.00004 -0.00006 2.09571 A39 2.09569 -0.00001 0.00009 -0.00010 0.00000 2.09568 A40 2.09677 0.00000 -0.00001 0.00003 0.00002 2.09679 A41 2.09501 -0.00001 0.00002 -0.00007 -0.00005 2.09496 A42 2.09139 0.00001 -0.00001 0.00004 0.00003 2.09142 A43 2.09854 -0.00003 -0.00006 -0.00009 -0.00015 2.09839 A44 2.08820 0.00000 -0.00014 0.00000 -0.00014 2.08806 A45 2.09644 0.00003 0.00021 0.00009 0.00029 2.09674 A46 1.82197 -0.00001 0.00012 -0.00005 0.00007 1.82203 D1 -1.21868 0.00001 -0.00122 -0.00132 -0.00254 -1.22122 D2 1.89344 -0.00001 -0.00113 -0.00084 -0.00197 1.89147 D3 0.86932 0.00000 -0.00155 -0.00145 -0.00299 0.86632 D4 -2.30175 -0.00002 -0.00146 -0.00096 -0.00242 -2.30417 D5 2.94083 0.00000 -0.00113 -0.00128 -0.00241 2.93842 D6 -0.23023 -0.00002 -0.00104 -0.00080 -0.00184 -0.23207 D7 2.27624 0.00002 -0.00244 0.00215 -0.00029 2.27595 D8 -0.92331 0.00002 -0.00142 0.00178 0.00035 -0.92296 D9 0.19033 0.00002 -0.00206 0.00225 0.00019 0.19052 D10 -3.00923 0.00002 -0.00105 0.00188 0.00083 -3.00840 D11 -1.90501 0.00000 -0.00283 0.00231 -0.00052 -1.90553 D12 1.17862 0.00000 -0.00182 0.00194 0.00012 1.17875 D13 0.20057 0.00002 0.00038 0.00091 0.00129 0.20187 D14 -1.89569 0.00004 0.00100 0.00065 0.00165 -1.89404 D15 2.28137 0.00002 0.00049 0.00089 0.00139 2.28276 D16 -3.13024 0.00003 0.00458 0.00366 0.00823 -3.12200 D17 -0.01926 0.00004 0.00449 0.00366 0.00815 -0.01111 D18 0.04196 0.00006 0.00448 0.00315 0.00764 0.04959 D19 -3.13025 0.00006 0.00439 0.00316 0.00755 -3.12270 D20 3.12097 0.00000 0.00006 -0.00014 -0.00008 3.12089 D21 -0.02404 0.00000 -0.00015 -0.00012 -0.00028 -0.02431 D22 0.00915 0.00000 0.00015 -0.00015 0.00000 0.00915 D23 -3.13585 0.00000 -0.00006 -0.00013 -0.00020 -3.13605 D24 -3.12030 0.00000 -0.00020 0.00005 -0.00016 -3.12045 D25 0.05486 0.00000 -0.00036 0.00044 0.00009 0.05495 D26 -0.00991 0.00000 -0.00030 0.00005 -0.00025 -0.01016 D27 -3.11794 0.00001 -0.00046 0.00045 -0.00001 -3.11795 D28 -0.00761 0.00001 0.00019 0.00011 0.00030 -0.00731 D29 3.14016 0.00001 0.00016 0.00024 0.00040 3.14057 D30 3.13749 0.00000 0.00041 0.00009 0.00050 3.13798 D31 0.00208 0.00001 0.00038 0.00022 0.00060 0.00268 D32 0.00682 -0.00001 -0.00037 0.00003 -0.00034 0.00648 D33 -3.14095 -0.00001 -0.00031 -0.00005 -0.00036 -3.14130 D34 -3.14097 -0.00001 -0.00034 -0.00010 -0.00044 -3.14140 D35 -0.00554 -0.00001 -0.00028 -0.00018 -0.00046 -0.00601 D36 -0.00763 0.00000 0.00021 -0.00013 0.00008 -0.00755 D37 3.13766 -0.00001 -0.00017 -0.00023 -0.00040 3.13726 D38 3.14013 0.00000 0.00015 -0.00005 0.00010 3.14024 D39 0.00224 -0.00001 -0.00023 -0.00014 -0.00038 0.00186 D40 0.00918 0.00000 0.00012 0.00009 0.00021 0.00940 D41 3.11764 0.00000 0.00027 -0.00030 -0.00003 3.11761 D42 -3.13609 0.00001 0.00051 0.00018 0.00069 -3.13540 D43 -0.02763 0.00001 0.00065 -0.00021 0.00045 -0.02719 D44 3.10709 0.00000 0.00103 -0.00037 0.00066 3.10775 D45 -0.02550 0.00001 0.00181 -0.00038 0.00142 -0.02408 D46 0.02352 0.00000 0.00003 0.00000 0.00002 0.02354 D47 -3.10907 0.00001 0.00080 -0.00001 0.00079 -3.10828 D48 -3.10706 0.00001 -0.00086 0.00042 -0.00043 -3.10749 D49 0.03215 0.00000 -0.00087 0.00018 -0.00068 0.03147 D50 -0.02237 0.00001 0.00014 0.00005 0.00019 -0.02218 D51 3.11684 0.00000 0.00013 -0.00019 -0.00006 3.11678 D52 -0.01242 0.00001 0.00009 0.00009 0.00019 -0.01224 D53 -3.13814 -0.00002 -0.00014 -0.00033 -0.00047 -3.13861 D54 3.12014 0.00000 -0.00069 0.00010 -0.00059 3.11955 D55 -0.00558 -0.00003 -0.00092 -0.00032 -0.00124 -0.00682 D56 -0.00001 -0.00002 -0.00039 -0.00022 -0.00060 -0.00061 D57 -3.14065 -0.00001 -0.00039 0.00000 -0.00039 -3.14104 D58 3.12567 0.00001 -0.00016 0.00021 0.00005 3.12572 D59 -0.01497 0.00002 -0.00016 0.00043 0.00026 -0.01470 D60 0.00112 0.00002 0.00056 0.00026 0.00082 0.00194 D61 -3.13555 0.00001 0.00054 0.00014 0.00068 -3.13487 D62 -3.14142 0.00001 0.00057 0.00004 0.00060 -3.14082 D63 0.00509 0.00000 0.00055 -0.00008 0.00046 0.00555 D64 0.01016 -0.00002 -0.00044 -0.00018 -0.00062 0.00954 D65 -3.12904 -0.00001 -0.00043 0.00006 -0.00036 -3.12940 D66 -3.13634 -0.00001 -0.00042 -0.00006 -0.00048 -3.13682 D67 0.00764 0.00000 -0.00041 0.00018 -0.00022 0.00742 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.024787 0.001800 NO RMS Displacement 0.004976 0.001200 NO Predicted change in Energy=-9.495933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176836 -0.311097 -0.177617 2 6 0 -0.201823 -0.489617 1.344130 3 6 0 0.967451 -0.115776 2.178492 4 6 0 0.878424 -0.330915 3.562587 5 6 0 1.955893 -0.020811 4.387432 6 6 0 3.132992 0.497605 3.838789 7 6 0 3.224280 0.711640 2.461625 8 6 0 2.149610 0.402337 1.628197 9 1 0 2.227344 0.595114 0.563156 10 1 0 4.137308 1.118410 2.034047 11 1 0 3.974451 0.739399 4.483711 12 1 0 1.882751 -0.187989 5.459210 13 1 0 -0.043768 -0.737650 3.967996 14 8 0 -1.241812 -0.926293 1.852128 15 6 0 -0.208826 1.170296 -0.493879 16 6 0 0.705021 1.740769 -1.385361 17 6 0 0.634633 3.100757 -1.695455 18 6 0 -0.361692 3.895430 -1.125139 19 6 0 -1.287072 3.326322 -0.245116 20 6 0 -1.214958 1.968945 0.064994 21 1 0 -1.942383 1.523483 0.741338 22 1 0 -2.068106 3.941192 0.195905 23 1 0 -0.418450 4.954232 -1.365694 24 1 0 1.347616 3.535731 -2.391955 25 1 0 1.469557 1.115982 -1.846014 26 1 0 0.744563 -0.754122 -0.581758 27 8 0 -1.285605 -0.982009 -0.744817 28 1 0 -1.852900 -1.208718 0.023622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532387 0.000000 3 C 2.626555 1.484291 0.000000 4 C 3.886269 2.472583 1.403542 0.000000 5 C 5.047025 3.759947 2.421869 1.391931 0.000000 6 C 5.266923 4.280061 2.796854 2.417811 1.398330 7 C 4.424836 3.798683 2.420342 2.793220 2.419509 8 C 3.030231 2.530912 1.403126 2.428052 2.798206 9 H 2.673956 2.772619 2.168411 3.416680 3.883058 10 H 5.054383 4.678653 3.404713 3.880374 3.405116 11 H 6.329668 5.367375 3.884251 3.402856 2.159113 12 H 6.002572 4.622803 3.406773 2.150879 1.087201 13 H 4.169623 2.640297 2.147467 1.086383 2.165277 14 O 2.373290 1.237063 2.375773 2.788466 4.180069 15 C 1.515114 2.476618 3.190481 4.459895 5.471008 16 C 2.538990 3.639658 4.026993 5.366948 6.163844 17 C 3.821395 4.778025 5.046218 6.283535 6.963578 18 C 4.315882 5.035026 5.363802 6.432313 7.148187 19 C 3.803682 4.273741 4.775436 5.706432 6.571196 20 C 2.516972 2.950789 3.684541 4.680252 5.718119 21 H 2.706902 2.728640 3.635893 4.399453 5.556563 22 H 4.668874 4.943025 5.440978 6.186072 7.032704 23 H 5.403109 6.084863 6.339318 7.341840 7.967873 24 H 4.693116 5.706358 5.862339 7.115312 7.679784 25 H 2.744214 3.943156 4.238630 5.629912 6.354893 26 H 1.099353 2.162095 2.841855 4.168047 5.167002 27 O 1.414641 2.404316 3.791089 4.864224 6.145827 28 H 1.911913 2.233137 3.713807 4.555759 5.912770 6 7 8 9 10 6 C 0.000000 7 C 1.396684 0.000000 8 C 2.421328 1.394699 0.000000 9 H 3.399923 2.147474 1.085136 0.000000 10 H 2.156651 1.087155 2.151376 2.466845 0.000000 11 H 1.087401 2.156933 3.405527 4.294642 2.484155 12 H 2.158450 3.405077 3.885403 4.970246 4.303655 13 H 3.410917 3.879398 3.403694 4.304317 4.966539 14 O 5.011309 4.795862 3.649266 4.001397 5.757503 15 C 5.512918 4.553195 3.264228 2.717182 5.028119 16 C 5.893406 4.712226 3.599968 2.725199 4.884698 17 C 6.606516 5.449354 4.541287 3.730455 5.487041 18 C 6.956911 5.988371 5.107758 4.521673 6.159001 19 C 6.649578 5.874973 4.885670 4.523706 6.284374 20 C 5.942309 5.199181 4.027180 3.739654 5.766049 21 H 6.033743 5.505714 4.334500 4.275540 6.228790 22 H 7.223594 6.600973 5.688944 5.457289 7.060738 23 H 7.717571 6.776240 6.023127 5.451843 6.857602 24 H 7.158209 5.920693 5.159746 4.260731 5.763274 25 H 5.955366 4.668864 3.611358 2.578690 4.708691 26 H 5.178093 4.190421 2.862771 2.308658 4.675417 27 O 6.536261 5.786949 4.398672 4.066808 6.445296 28 H 6.505855 5.950578 4.603286 4.493695 6.733493 11 12 13 14 15 11 H 0.000000 12 H 2.487339 0.000000 13 H 4.312043 2.497463 0.000000 14 O 6.075291 4.828977 2.438809 0.000000 15 C 6.516278 6.454370 4.855494 3.311570 0.000000 16 C 6.792490 7.208003 5.946568 4.624361 1.398319 17 C 7.410296 7.972633 6.875192 5.685378 2.425260 18 C 7.760275 8.066318 6.892498 5.734784 2.801467 19 C 7.532437 7.411983 5.984312 4.741858 2.423416 20 C 6.925807 6.583747 4.891908 3.402495 1.400885 21 H 7.044790 6.310238 4.373646 2.779579 2.157712 22 H 8.071509 7.769284 6.341780 5.207518 3.407432 23 H 8.442626 8.849704 7.809363 6.753731 3.888724 24 H 7.873660 8.705932 7.787600 6.680348 3.408884 25 H 6.817751 7.432184 6.287194 5.019827 2.155966 26 H 6.190457 6.173271 4.617574 3.146288 2.149431 27 O 7.613734 7.011341 4.879803 2.597912 2.419678 28 H 7.592468 6.674023 4.364968 1.948493 2.937770 16 17 18 19 20 16 C 0.000000 17 C 1.396667 0.000000 18 C 2.418296 1.396220 0.000000 19 C 2.789726 2.418122 1.398089 0.000000 20 C 2.417004 2.793057 2.419881 1.394217 0.000000 21 H 3.402765 3.881593 3.407118 2.157024 1.088589 22 H 3.877176 3.404170 2.158495 1.087464 2.152849 23 H 3.404249 2.157104 1.087267 2.158770 3.404883 24 H 2.155934 1.087502 2.157763 3.405048 3.880490 25 H 1.089530 2.158494 3.405652 3.879108 3.403838 26 H 2.621416 4.014037 4.810135 4.570655 3.416592 27 O 3.433134 4.610857 4.978722 4.337213 3.060868 28 H 4.150622 5.264467 5.440191 4.578096 3.241330 21 22 23 24 25 21 H 0.000000 22 H 2.481656 0.000000 23 H 4.304880 2.487208 0.000000 24 H 4.968980 4.304483 2.486835 0.000000 25 H 4.301370 4.966519 4.304351 2.483568 0.000000 26 H 3.762678 5.528276 5.878133 4.695032 2.370917 27 O 2.986219 5.072985 6.031285 5.482417 3.633885 28 H 2.826313 5.157283 6.478409 6.211933 4.465253 26 27 28 26 H 0.000000 27 O 2.049416 0.000000 28 H 2.705542 0.981692 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 -0.682569 1.276523 0.927900 2 6 0 0.583688 1.403419 0.074262 3 6 0 1.601118 0.323020 0.047902 4 6 0 2.745916 0.522198 -0.739306 5 6 0 3.742285 -0.448929 -0.779713 6 6 0 3.609828 -1.621579 -0.029598 7 6 0 2.471973 -1.821579 0.755265 8 6 0 1.469725 -0.852824 0.802150 9 1 0 0.581329 -1.032332 1.398848 10 1 0 2.365659 -2.734543 1.335868 11 1 0 4.388710 -2.379717 -0.061411 12 1 0 4.627151 -0.291409 -1.391438 13 1 0 2.830655 1.441670 -1.311684 14 8 0 0.710005 2.423494 -0.614080 15 6 0 -1.576165 0.216172 0.317399 16 6 0 -2.117963 -0.811002 1.096284 17 6 0 -2.972078 -1.756302 0.523942 18 6 0 -3.300682 -1.669840 -0.830300 19 6 0 -2.773618 -0.635670 -1.609625 20 6 0 -1.919835 0.306542 -1.037668 21 1 0 -1.518508 1.118301 -1.641826 22 1 0 -3.032560 -0.561877 -2.663229 23 1 0 -3.965827 -2.404472 -1.277567 24 1 0 -3.391254 -2.550276 1.137584 25 1 0 -1.877607 -0.866038 2.157546 26 1 0 -0.405424 0.980789 1.949814 27 8 0 -1.336003 2.529983 0.983312 28 1 0 -0.884071 3.071204 0.300262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8238722 0.3866519 0.3159025 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 1013.9028125378 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 0.000004 0.000166 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.862630665 A.U. after 11 cycles NFock= 11 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= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138388 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 = 0.1058578847D+00 E2= -0.2898641386D+00 alpha-beta T2 = 0.5401771844D+00 E2= -0.1551779183D+01 beta-beta T2 = 0.1058578847D+00 E2= -0.2898641386D+00 ANorm= 0.1323590931D+01 E2 = -0.2131507460D+01 EUMP2 = -0.68899413812534D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.88D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.51D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=7.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.36D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.54D-08 Max=4.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.85D-09 Max=2.54D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.52D-09 Max=8.89D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.90D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.86D-10 Max=5.63D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.71D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.32D-11 Max=9.19D-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 -0.000051432 -0.000065006 0.000028777 2 6 -0.000037688 -0.000073257 -0.000002940 3 6 0.000022700 -0.000013409 0.000016880 4 6 0.000040262 0.000018655 -0.000074436 5 6 0.000018453 0.000016122 -0.000027103 6 6 -0.000049797 -0.000014216 -0.000022931 7 6 -0.000043811 -0.000023101 0.000018835 8 6 -0.000012446 -0.000001529 0.000040087 9 1 0.000012080 0.000019674 0.000008333 10 1 0.000014992 0.000008693 -0.000007502 11 1 0.000013244 0.000002037 0.000008945 12 1 0.000004344 -0.000007026 0.000016711 13 1 -0.000010123 -0.000004246 0.000015003 14 8 0.000025460 0.000061774 -0.000028383 15 6 -0.000067641 0.000080593 0.000071609 16 6 -0.000009241 0.000020622 -0.000028935 17 6 -0.000069533 -0.000025226 -0.000028140 18 6 0.000043510 -0.000056917 0.000047655 19 6 0.000003555 -0.000045873 -0.000052378 20 6 0.000073797 0.000060722 -0.000016311 21 1 -0.000019790 0.000002762 0.000013896 22 1 -0.000002744 0.000020447 0.000012357 23 1 -0.000016398 0.000013978 -0.000013325 24 1 0.000025170 0.000018048 0.000011462 25 1 -0.000006347 0.000000727 0.000011471 26 1 -0.000018094 -0.000018900 -0.000026308 27 8 0.000103178 -0.000054482 0.000043029 28 1 0.000014341 0.000058334 -0.000036358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103178 RMS 0.000036122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096611 RMS 0.000023744 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.49D-06 DEPred=-9.50D-07 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.7149D+00 5.2375D-02 Trust test= 1.57D+00 RLast= 1.75D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00251 0.00325 0.00696 0.01664 0.01958 Eigenvalues --- 0.02665 0.02725 0.02760 0.02799 0.02820 Eigenvalues --- 0.02825 0.02832 0.02835 0.02843 0.02847 Eigenvalues --- 0.02849 0.02852 0.02858 0.02859 0.02859 Eigenvalues --- 0.02872 0.03053 0.03562 0.07564 0.08151 Eigenvalues --- 0.08271 0.15803 0.15926 0.15985 0.15998 Eigenvalues --- 0.16000 0.16001 0.16010 0.16015 0.16043 Eigenvalues --- 0.16264 0.17425 0.18350 0.20316 0.21981 Eigenvalues --- 0.21998 0.22006 0.22139 0.23458 0.23746 Eigenvalues --- 0.24718 0.25608 0.27777 0.30032 0.32161 Eigenvalues --- 0.32928 0.33139 0.33150 0.33154 0.33157 Eigenvalues --- 0.33181 0.33209 0.33281 0.33362 0.34942 Eigenvalues --- 0.36585 0.40805 0.45609 0.48498 0.50277 Eigenvalues --- 0.50375 0.50747 0.51162 0.55821 0.56131 Eigenvalues --- 0.56271 0.56446 0.56640 0.56692 0.56900 Eigenvalues --- 0.59879 0.64965 0.98721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.18844895D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.33404 -1.68543 0.21545 0.19745 -0.06151 Iteration 1 RMS(Cart)= 0.00723856 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89579 -0.00004 -0.00014 -0.00014 -0.00028 2.89551 R2 2.86315 0.00008 0.00019 0.00016 0.00035 2.86350 R3 2.07748 0.00000 -0.00012 -0.00002 -0.00013 2.07734 R4 2.67328 -0.00010 -0.00036 0.00008 -0.00029 2.67300 R5 2.80490 0.00000 0.00039 -0.00010 0.00029 2.80520 R6 2.33771 -0.00005 -0.00003 -0.00001 -0.00004 2.33767 R7 2.65231 -0.00005 -0.00005 -0.00002 -0.00007 2.65224 R8 2.65152 -0.00002 0.00001 -0.00002 0.00000 2.65152 R9 2.63037 -0.00001 0.00008 -0.00002 0.00006 2.63043 R10 2.05297 0.00002 -0.00004 0.00000 -0.00004 2.05292 R11 2.64246 -0.00005 0.00005 -0.00003 0.00002 2.64249 R12 2.05451 0.00002 -0.00007 0.00002 -0.00005 2.05447 R13 2.63935 -0.00003 0.00003 -0.00001 0.00002 2.63937 R14 2.05489 0.00002 -0.00005 0.00002 -0.00004 2.05485 R15 2.63560 -0.00003 0.00011 -0.00003 0.00008 2.63568 R16 2.05442 0.00002 -0.00006 0.00001 -0.00004 2.05438 R17 2.05061 0.00000 -0.00006 0.00002 -0.00005 2.05056 R18 2.64244 0.00000 -0.00009 0.00005 -0.00003 2.64241 R19 2.64729 -0.00002 0.00019 -0.00004 0.00015 2.64744 R20 2.63932 -0.00003 0.00015 -0.00004 0.00011 2.63943 R21 2.05891 -0.00001 0.00002 -0.00007 -0.00005 2.05887 R22 2.63847 -0.00005 -0.00003 -0.00002 -0.00005 2.63842 R23 2.05508 0.00002 -0.00008 0.00003 -0.00004 2.05504 R24 2.64201 -0.00004 0.00015 -0.00005 0.00010 2.64211 R25 2.05464 0.00002 -0.00005 0.00001 -0.00004 2.05459 R26 2.63469 -0.00004 -0.00003 0.00001 -0.00002 2.63467 R27 2.05501 0.00002 -0.00006 0.00002 -0.00004 2.05497 R28 2.05713 0.00002 -0.00009 0.00003 -0.00006 2.05707 R29 1.85513 -0.00005 -0.00002 -0.00003 -0.00006 1.85507 A1 1.89742 0.00003 -0.00033 0.00041 0.00008 1.89750 A2 1.90899 0.00001 -0.00007 -0.00015 -0.00022 1.90877 A3 1.90724 -0.00001 0.00005 -0.00015 -0.00010 1.90715 A4 1.91238 0.00001 -0.00030 0.00012 -0.00018 1.91220 A5 1.94278 0.00000 0.00024 0.00007 0.00031 1.94309 A6 1.89483 -0.00003 0.00041 -0.00031 0.00009 1.89492 A7 2.11301 0.00004 0.00009 -0.00007 0.00002 2.11304 A8 2.05175 -0.00003 0.00006 -0.00003 0.00003 2.05179 A9 2.11804 -0.00001 -0.00014 0.00011 -0.00003 2.11801 A10 2.05529 -0.00003 -0.00043 0.00007 -0.00036 2.05493 A11 2.13678 0.00004 0.00030 -0.00007 0.00023 2.13701 A12 2.09070 -0.00002 0.00014 0.00000 0.00013 2.09084 A13 2.09570 0.00002 -0.00001 -0.00001 -0.00001 2.09569 A14 2.07058 0.00000 -0.00012 0.00006 -0.00006 2.07052 A15 2.11690 -0.00002 0.00012 -0.00005 0.00007 2.11697 A16 2.09636 -0.00001 -0.00007 0.00001 -0.00005 2.09631 A17 2.09191 0.00001 0.00012 -0.00004 0.00009 2.09200 A18 2.09489 0.00000 -0.00006 0.00002 -0.00003 2.09486 A19 2.09290 0.00000 0.00004 -0.00001 0.00002 2.09292 A20 2.09571 0.00000 -0.00008 0.00003 -0.00005 2.09565 A21 2.09456 0.00000 0.00004 -0.00001 0.00003 2.09459 A22 2.10003 0.00001 0.00004 0.00001 0.00005 2.10008 A23 2.09443 0.00000 -0.00003 0.00001 -0.00002 2.09441 A24 2.08872 0.00000 -0.00001 -0.00002 -0.00003 2.08869 A25 2.09061 0.00000 -0.00014 0.00000 -0.00014 2.09047 A26 2.10701 0.00002 0.00007 -0.00007 0.00000 2.10700 A27 2.08507 -0.00002 0.00007 0.00006 0.00012 2.08520 A28 2.11551 -0.00007 -0.00031 -0.00019 -0.00050 2.11501 A29 2.08209 0.00009 0.00014 0.00027 0.00041 2.08250 A30 2.08418 -0.00002 0.00019 -0.00010 0.00008 2.08427 A31 2.10119 0.00001 -0.00003 0.00005 0.00003 2.10121 A32 2.08770 -0.00001 -0.00023 -0.00002 -0.00026 2.08745 A33 2.09426 0.00000 0.00025 -0.00003 0.00022 2.09448 A34 2.09380 -0.00001 -0.00010 0.00001 -0.00009 2.09371 A35 2.09281 0.00001 0.00006 0.00001 0.00007 2.09289 A36 2.09647 0.00000 0.00005 -0.00002 0.00004 2.09651 A37 2.09179 0.00001 0.00010 -0.00002 0.00007 2.09186 A38 2.09571 0.00000 -0.00004 0.00003 -0.00001 2.09570 A39 2.09568 -0.00001 -0.00006 -0.00001 -0.00007 2.09562 A40 2.09679 0.00001 0.00005 0.00001 0.00005 2.09684 A41 2.09496 -0.00001 -0.00009 -0.00003 -0.00012 2.09484 A42 2.09142 0.00001 0.00005 0.00002 0.00007 2.09149 A43 2.09839 0.00000 -0.00020 0.00006 -0.00013 2.09825 A44 2.08806 0.00001 -0.00009 0.00006 -0.00003 2.08803 A45 2.09674 -0.00001 0.00028 -0.00012 0.00016 2.09690 A46 1.82203 -0.00002 0.00007 -0.00003 0.00004 1.82207 D1 -1.22122 -0.00001 -0.00300 -0.00111 -0.00411 -1.22533 D2 1.89147 -0.00002 -0.00260 -0.00066 -0.00326 1.88821 D3 0.86632 0.00002 -0.00360 -0.00081 -0.00441 0.86191 D4 -2.30417 0.00001 -0.00320 -0.00036 -0.00356 -2.30773 D5 2.93842 -0.00003 -0.00312 -0.00136 -0.00448 2.93394 D6 -0.23207 -0.00003 -0.00272 -0.00091 -0.00363 -0.23571 D7 2.27595 0.00003 0.00095 0.00212 0.00307 2.27902 D8 -0.92296 0.00002 0.00140 0.00158 0.00297 -0.91999 D9 0.19052 0.00000 0.00141 0.00198 0.00339 0.19391 D10 -3.00840 -0.00001 0.00186 0.00144 0.00330 -3.00510 D11 -1.90553 0.00004 0.00095 0.00225 0.00320 -1.90233 D12 1.17875 0.00002 0.00139 0.00171 0.00310 1.18185 D13 0.20187 0.00004 0.00318 0.00120 0.00438 0.20625 D14 -1.89404 0.00001 0.00341 0.00073 0.00415 -1.88990 D15 2.28276 0.00003 0.00337 0.00074 0.00411 2.28687 D16 -3.12200 0.00002 0.00693 0.00371 0.01064 -3.11136 D17 -0.01111 0.00002 0.00701 0.00371 0.01072 -0.00039 D18 0.04959 0.00003 0.00651 0.00325 0.00976 0.05935 D19 -3.12270 0.00003 0.00659 0.00325 0.00984 -3.11286 D20 3.12089 0.00000 -0.00005 -0.00013 -0.00018 3.12071 D21 -0.02431 0.00000 -0.00015 -0.00011 -0.00025 -0.02457 D22 0.00915 -0.00001 -0.00013 -0.00013 -0.00026 0.00889 D23 -3.13605 0.00000 -0.00023 -0.00011 -0.00033 -3.13638 D24 -3.12045 0.00000 -0.00018 0.00003 -0.00015 -3.12061 D25 0.05495 0.00001 0.00008 0.00043 0.00051 0.05546 D26 -0.01016 0.00000 -0.00011 0.00003 -0.00008 -0.01024 D27 -3.11795 0.00001 0.00015 0.00043 0.00058 -3.11736 D28 -0.00731 0.00000 0.00035 0.00005 0.00040 -0.00691 D29 3.14057 0.00001 0.00047 0.00009 0.00055 3.14112 D30 3.13798 0.00000 0.00045 0.00003 0.00048 3.13846 D31 0.00268 0.00000 0.00057 0.00006 0.00063 0.00331 D32 0.00648 0.00000 -0.00033 0.00013 -0.00021 0.00628 D33 -3.14130 0.00000 -0.00036 0.00007 -0.00028 -3.14159 D34 -3.14140 0.00000 -0.00045 0.00009 -0.00036 3.14142 D35 -0.00601 0.00000 -0.00047 0.00004 -0.00043 -0.00644 D36 -0.00755 0.00000 0.00009 -0.00023 -0.00014 -0.00768 D37 3.13726 0.00000 -0.00046 -0.00009 -0.00055 3.13671 D38 3.14024 0.00000 0.00011 -0.00017 -0.00006 3.14018 D39 0.00186 0.00000 -0.00044 -0.00004 -0.00048 0.00139 D40 0.00940 0.00000 0.00013 0.00015 0.00028 0.00968 D41 3.11761 0.00000 -0.00013 -0.00025 -0.00038 3.11723 D42 -3.13540 0.00000 0.00068 0.00001 0.00069 -3.13471 D43 -0.02719 0.00000 0.00042 -0.00039 0.00004 -0.02715 D44 3.10775 -0.00001 0.00033 -0.00066 -0.00033 3.10741 D45 -0.02408 -0.00001 0.00106 -0.00073 0.00033 -0.02375 D46 0.02354 0.00000 -0.00012 -0.00013 -0.00025 0.02330 D47 -3.10828 0.00000 0.00061 -0.00020 0.00041 -3.10787 D48 -3.10749 0.00002 -0.00003 0.00060 0.00056 -3.10693 D49 0.03147 0.00001 -0.00051 0.00058 0.00007 0.03154 D50 -0.02218 0.00001 0.00039 0.00006 0.00045 -0.02174 D51 3.11678 0.00000 -0.00009 0.00004 -0.00004 3.11674 D52 -0.01224 0.00001 0.00034 0.00009 0.00043 -0.01181 D53 -3.13861 -0.00001 -0.00076 0.00002 -0.00074 -3.13935 D54 3.11955 0.00001 -0.00040 0.00017 -0.00023 3.11932 D55 -0.00682 -0.00001 -0.00150 0.00009 -0.00141 -0.00822 D56 -0.00061 -0.00001 -0.00081 0.00001 -0.00080 -0.00142 D57 -3.14104 0.00000 -0.00032 0.00011 -0.00021 -3.14125 D58 3.12572 0.00001 0.00029 0.00008 0.00037 3.12609 D59 -0.01470 0.00002 0.00078 0.00018 0.00096 -0.01374 D60 0.00194 0.00001 0.00108 -0.00008 0.00100 0.00294 D61 -3.13487 0.00000 0.00068 -0.00020 0.00048 -3.13439 D62 -3.14082 0.00000 0.00059 -0.00018 0.00041 -3.14041 D63 0.00555 -0.00001 0.00019 -0.00030 -0.00011 0.00544 D64 0.00954 -0.00001 -0.00087 0.00004 -0.00082 0.00872 D65 -3.12940 0.00000 -0.00039 0.00006 -0.00033 -3.12974 D66 -3.13682 0.00000 -0.00048 0.00017 -0.00030 -3.13712 D67 0.00742 0.00001 0.00000 0.00019 0.00019 0.00761 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.035465 0.001800 NO RMS Displacement 0.007242 0.001200 NO Predicted change in Energy=-8.004407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176323 -0.309767 -0.175312 2 6 0 -0.202882 -0.485463 1.346589 3 6 0 0.967245 -0.114107 2.181141 4 6 0 0.881102 -0.338791 3.563865 5 6 0 1.959296 -0.031732 4.388955 6 6 0 3.134040 0.493584 3.841794 7 6 0 3.222317 0.717327 2.465968 8 6 0 2.147057 0.410760 1.632218 9 1 0 2.222176 0.611360 0.568459 10 1 0 4.133305 1.129933 2.039693 11 1 0 3.975937 0.733232 4.486911 12 1 0 1.888677 -0.206756 5.459624 13 1 0 -0.039474 -0.750338 3.968029 14 8 0 -1.244332 -0.918528 1.854632 15 6 0 -0.208933 1.171173 -0.494515 16 6 0 0.703501 1.739240 -1.388947 17 6 0 0.632828 3.098501 -1.702402 18 6 0 -0.362125 3.894789 -1.132005 19 6 0 -1.286436 3.327944 -0.249320 20 6 0 -1.213928 1.971412 0.064332 21 1 0 -1.940244 1.527680 0.742948 22 1 0 -2.066605 3.944137 0.191329 23 1 0 -0.419055 4.953013 -1.374946 24 1 0 1.345108 3.531782 -2.400638 25 1 0 1.466671 1.112840 -1.849616 26 1 0 0.745967 -0.752696 -0.577326 27 8 0 -1.283670 -0.982838 -0.742354 28 1 0 -1.853555 -1.205041 0.025447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532240 0.000000 3 C 2.626576 1.484446 0.000000 4 C 3.885928 2.472417 1.403506 0.000000 5 C 5.046851 3.759904 2.421857 1.391963 0.000000 6 C 5.266974 4.280143 2.796794 2.417813 1.398343 7 C 4.425159 3.798908 2.420280 2.793215 2.419543 8 C 3.030580 2.531208 1.403124 2.428112 2.798331 9 H 2.674783 2.772980 2.168386 3.416683 3.883151 10 H 5.054886 4.678933 3.404641 3.880345 3.405115 11 H 6.329726 5.367436 3.884171 3.402830 2.159075 12 H 6.002278 4.622700 3.406769 2.150940 1.087177 13 H 4.168946 2.639850 2.147381 1.086361 2.165330 14 O 2.373164 1.237041 2.375874 2.788376 4.180004 15 C 1.515301 2.476720 3.192879 4.465267 5.476904 16 C 2.538785 3.640603 4.031127 5.374021 6.172318 17 C 3.821390 4.779075 5.051197 6.293662 6.975852 18 C 4.316026 5.035414 5.367999 6.443602 7.161534 19 C 3.804046 4.273533 4.778487 5.716952 6.582992 20 C 2.517505 2.950022 3.686162 4.687528 5.725758 21 H 2.707550 2.726820 3.635568 4.404688 5.561613 22 H 4.669400 4.942615 5.443615 6.197294 7.045245 23 H 5.403229 6.085269 6.343760 7.354280 7.982906 24 H 4.693008 5.707560 5.867537 7.125442 7.692492 25 H 2.743453 3.944326 4.242856 5.635237 6.361799 26 H 1.099282 2.161754 2.840053 4.164018 5.162936 27 O 1.414490 2.403991 3.790533 4.862567 6.144247 28 H 1.911787 2.233367 3.714036 4.555122 5.912249 6 7 8 9 10 6 C 0.000000 7 C 1.396693 0.000000 8 C 2.421409 1.394743 0.000000 9 H 3.400013 2.147569 1.085111 0.000000 10 H 2.156627 1.087131 2.151378 2.466954 0.000000 11 H 1.087382 2.156944 3.405593 4.294741 2.484152 12 H 2.158421 3.405070 3.885502 4.970316 4.303606 13 H 3.410933 3.879370 3.403687 4.304226 4.966486 14 O 5.011288 4.795905 3.649383 4.001435 5.757554 15 C 5.517080 4.554549 3.263726 2.711751 5.027817 16 C 5.900833 4.716896 3.602242 2.722117 4.887779 17 C 6.616628 5.454425 4.542745 3.724072 5.489251 18 C 6.966351 5.990818 5.106406 4.511219 6.157352 19 C 6.656682 5.875114 4.882521 4.512089 6.280480 20 C 5.946261 5.198159 4.023695 3.729705 5.762208 21 H 6.034944 5.502500 4.329473 4.265657 6.223162 22 H 7.230416 6.599923 5.684704 5.444564 7.055146 23 H 7.728218 6.778882 6.021629 5.440852 6.855631 24 H 7.169301 5.926966 5.162153 4.256013 5.767101 25 H 5.962863 4.675787 3.616490 2.582509 4.715713 26 H 5.175396 4.189859 2.863349 2.313583 4.676231 27 O 6.535319 5.786866 4.398931 4.068250 6.445713 28 H 6.505838 5.951144 4.604066 4.495081 6.734373 11 12 13 14 15 11 H 0.000000 12 H 2.487249 0.000000 13 H 4.312046 2.497619 0.000000 14 O 6.075230 4.828906 2.438528 0.000000 15 C 6.520700 6.461457 4.861607 3.310195 0.000000 16 C 6.800485 7.217650 5.953756 4.623699 1.398301 17 C 7.421487 7.987271 6.886171 5.684430 2.425314 18 C 7.770872 8.083215 6.905915 5.732915 2.801419 19 C 7.540357 7.427482 5.997777 4.739294 2.423385 20 C 6.930152 6.593918 4.901645 3.399684 1.400967 21 H 7.046248 6.317906 4.382173 2.775620 2.157742 22 H 8.079249 7.786469 6.356951 5.204635 3.407442 23 H 8.454813 8.869058 7.824300 6.751759 3.888653 24 H 7.886157 8.721001 7.798304 6.679654 3.408933 25 H 6.825839 7.439382 6.291653 5.019706 2.155771 26 H 6.187664 6.168355 4.612720 3.146937 2.149410 27 O 7.612725 7.009324 4.877478 2.598080 2.419969 28 H 7.592400 6.673166 4.363668 1.949143 2.936245 16 17 18 19 20 16 C 0.000000 17 C 1.396725 0.000000 18 C 2.418258 1.396194 0.000000 19 C 2.789728 2.418195 1.398142 0.000000 20 C 2.417118 2.793240 2.419953 1.394207 0.000000 21 H 3.402811 3.881741 3.407216 2.157084 1.088555 22 H 3.877156 3.404153 2.158450 1.087442 2.152866 23 H 3.404212 2.157057 1.087243 2.158757 3.404892 24 H 2.156011 1.087478 2.157741 3.405106 3.880657 25 H 1.089505 2.158661 3.405687 3.879076 3.403815 26 H 2.621122 4.013766 4.809850 4.570544 3.416677 27 O 3.431711 4.609988 4.979189 4.338886 3.063201 28 H 4.148233 5.261942 5.438045 4.576578 3.240445 21 22 23 24 25 21 H 0.000000 22 H 2.481837 0.000000 23 H 4.304927 2.487060 0.000000 24 H 4.969114 4.304430 2.486808 0.000000 25 H 4.301227 4.966462 4.304440 2.483884 0.000000 26 H 3.762841 5.528258 5.877805 4.694698 2.370308 27 O 2.989969 5.075415 6.031754 5.481074 3.630740 28 H 2.826674 5.156253 6.476149 6.209253 4.462324 26 27 28 26 H 0.000000 27 O 2.049299 0.000000 28 H 2.706560 0.981663 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 -0.680430 1.274569 0.928132 2 6 0 0.584501 1.400725 0.072682 3 6 0 1.602642 0.320772 0.046795 4 6 0 2.752173 0.525251 -0.732048 5 6 0 3.749575 -0.444895 -0.771636 6 6 0 3.613050 -1.622042 -0.029309 7 6 0 2.470310 -1.827379 0.747050 8 6 0 1.467156 -0.859474 0.793401 9 1 0 0.574902 -1.043126 1.382995 10 1 0 2.360660 -2.744038 1.321129 11 1 0 4.392585 -2.379498 -0.060682 12 1 0 4.638393 -0.283128 -1.376440 13 1 0 2.839674 1.447962 -1.298730 14 8 0 0.709782 2.420091 -0.616860 15 6 0 -1.577050 0.216672 0.317344 16 6 0 -2.121931 -0.808477 1.096715 17 6 0 -2.979059 -1.751436 0.524876 18 6 0 -3.307063 -1.664768 -0.829472 19 6 0 -2.777226 -0.632268 -1.609226 20 6 0 -1.920294 0.307441 -1.037887 21 1 0 -1.516510 1.117735 -1.642316 22 1 0 -3.036158 -0.558217 -2.662792 23 1 0 -3.974341 -2.397603 -1.276451 24 1 0 -3.400092 -2.544255 1.138698 25 1 0 -1.881979 -0.863209 2.158058 26 1 0 -0.401906 0.976353 1.948873 27 8 0 -1.331189 2.529089 0.987066 28 1 0 -0.882105 3.069448 0.301503 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8254758 0.3859984 0.3154701 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 1013.7954216564 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 0.000068 0.000424 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) = -686.862642391 A.U. after 11 cycles NFock= 11 Conv=0.83D-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= 1154324960 words. Actual scratch disk usage= 1138377696 words. GetIJB would need an additional 55138172 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 = 0.1058574788D+00 E2= -0.2898628967D+00 alpha-beta T2 = 0.5401714873D+00 E2= -0.1551771529D+01 beta-beta T2 = 0.1058574788D+00 E2= -0.2898628967D+00 ANorm= 0.1323588473D+01 E2 = -0.2131497322D+01 EUMP2 = -0.68899413971286D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.24D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.50D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.85D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.72D-07 Max=8.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.83D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.35D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.53D-08 Max=4.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.80D-09 Max=2.56D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.49D-09 Max=8.90D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.84D-10 Max=2.04D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.84D-10 Max=5.57D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.61D-11 Max=2.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.28D-11 Max=9.17D-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 -0.000001676 0.000058037 0.000096474 2 6 0.000072668 -0.000004532 0.000066885 3 6 -0.000067076 -0.000044301 -0.000031525 4 6 0.000078090 0.000044093 -0.000034965 5 6 0.000019858 0.000014115 -0.000068644 6 6 -0.000072905 -0.000026912 -0.000027848 7 6 -0.000087783 -0.000009110 0.000013723 8 6 0.000018529 -0.000021715 0.000091288 9 1 0.000005162 0.000024377 -0.000020094 10 1 0.000034355 0.000003205 -0.000017498 11 1 0.000029311 0.000001417 0.000012499 12 1 -0.000007121 -0.000000974 0.000034207 13 1 -0.000016947 -0.000015710 0.000028882 14 8 0.000007625 0.000018875 -0.000018324 15 6 -0.000113888 0.000031762 0.000114617 16 6 -0.000027327 0.000070893 -0.000074937 17 6 -0.000035126 -0.000078820 0.000040382 18 6 -0.000010616 -0.000078038 0.000054747 19 6 0.000047727 -0.000020241 -0.000064879 20 6 0.000122116 0.000004367 -0.000091795 21 1 -0.000036575 0.000012641 0.000032274 22 1 -0.000010676 0.000025100 0.000031690 23 1 -0.000019942 0.000029582 -0.000020099 24 1 0.000020909 0.000015868 -0.000018169 25 1 0.000027107 0.000015016 0.000008935 26 1 -0.000014768 -0.000041560 -0.000059612 27 8 0.000028676 -0.000083916 -0.000049250 28 1 0.000010293 0.000056481 -0.000028963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122116 RMS 0.000047595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079916 RMS 0.000025804 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.59D-06 DEPred=-8.00D-07 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.7149D+00 7.5892D-02 Trust test= 1.98D+00 RLast= 2.53D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00153 0.00320 0.00541 0.01663 0.01923 Eigenvalues --- 0.02711 0.02717 0.02748 0.02799 0.02816 Eigenvalues --- 0.02823 0.02826 0.02836 0.02842 0.02847 Eigenvalues --- 0.02848 0.02852 0.02859 0.02859 0.02859 Eigenvalues --- 0.02869 0.03120 0.03590 0.07676 0.08031 Eigenvalues --- 0.08333 0.15746 0.15940 0.15986 0.15995 Eigenvalues --- 0.16000 0.16001 0.16007 0.16021 0.16050 Eigenvalues --- 0.16370 0.17719 0.18453 0.20380 0.21981 Eigenvalues --- 0.21999 0.22006 0.22150 0.23373 0.23888 Eigenvalues --- 0.24133 0.25644 0.28179 0.30069 0.32190 Eigenvalues --- 0.32832 0.33140 0.33151 0.33155 0.33160 Eigenvalues --- 0.33182 0.33202 0.33280 0.33381 0.34909 Eigenvalues --- 0.37241 0.40899 0.47420 0.48128 0.50319 Eigenvalues --- 0.50431 0.50639 0.51403 0.55741 0.56244 Eigenvalues --- 0.56387 0.56537 0.56648 0.56877 0.57377 Eigenvalues --- 0.59644 0.68902 0.98528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.03301196D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68106 -2.59240 0.69025 0.31495 -0.09386 Iteration 1 RMS(Cart)= 0.00917749 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00003497 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89551 0.00003 -0.00030 0.00011 -0.00020 2.89532 R2 2.86350 0.00003 0.00044 -0.00021 0.00023 2.86374 R3 2.07734 0.00003 -0.00012 0.00001 -0.00011 2.07723 R4 2.67300 0.00001 -0.00025 0.00028 0.00003 2.67303 R5 2.80520 -0.00007 0.00011 -0.00012 -0.00002 2.80518 R6 2.33767 -0.00002 -0.00004 0.00001 -0.00003 2.33764 R7 2.65224 -0.00002 -0.00008 0.00000 -0.00008 2.65216 R8 2.65152 -0.00003 0.00001 -0.00001 -0.00001 2.65151 R9 2.63043 -0.00004 0.00004 -0.00003 0.00002 2.63045 R10 2.05292 0.00003 0.00001 0.00003 0.00004 2.05296 R11 2.64249 -0.00006 -0.00002 -0.00003 -0.00006 2.64243 R12 2.05447 0.00003 -0.00001 0.00003 0.00003 2.05449 R13 2.63937 -0.00004 0.00001 -0.00002 -0.00001 2.63935 R14 2.05485 0.00003 0.00000 0.00002 0.00002 2.05488 R15 2.63568 -0.00006 0.00001 -0.00003 -0.00002 2.63566 R16 2.05438 0.00004 0.00000 0.00004 0.00003 2.05441 R17 2.05056 0.00002 0.00001 0.00004 0.00005 2.05061 R18 2.64241 0.00005 0.00010 0.00004 0.00014 2.64255 R19 2.64744 -0.00007 0.00006 -0.00008 -0.00002 2.64742 R20 2.63943 -0.00008 0.00003 -0.00008 -0.00005 2.63937 R21 2.05887 0.00001 -0.00008 0.00005 -0.00003 2.05883 R22 2.63842 -0.00003 -0.00005 0.00002 -0.00004 2.63839 R23 2.05504 0.00003 0.00000 0.00002 0.00002 2.05506 R24 2.64211 -0.00008 0.00000 -0.00005 -0.00005 2.64205 R25 2.05459 0.00003 0.00000 0.00003 0.00003 2.05462 R26 2.63467 -0.00003 -0.00001 0.00001 -0.00001 2.63466 R27 2.05497 0.00003 0.00000 0.00002 0.00002 2.05499 R28 2.05707 0.00004 -0.00001 0.00005 0.00004 2.05711 R29 1.85507 -0.00004 -0.00013 0.00001 -0.00011 1.85496 A1 1.89750 0.00004 0.00053 -0.00005 0.00049 1.89799 A2 1.90877 0.00001 -0.00014 0.00015 0.00001 1.90878 A3 1.90715 0.00003 -0.00003 0.00026 0.00023 1.90738 A4 1.91220 0.00001 -0.00013 -0.00011 -0.00023 1.91196 A5 1.94309 -0.00004 0.00030 -0.00019 0.00011 1.94320 A6 1.89492 -0.00005 -0.00055 -0.00005 -0.00060 1.89432 A7 2.11304 0.00003 -0.00010 0.00006 -0.00004 2.11299 A8 2.05179 -0.00003 0.00010 -0.00005 0.00004 2.05183 A9 2.11801 0.00000 0.00003 -0.00001 0.00002 2.11803 A10 2.05493 0.00003 -0.00018 0.00009 -0.00009 2.05484 A11 2.13701 0.00000 0.00015 -0.00008 0.00007 2.13708 A12 2.09084 -0.00003 0.00003 0.00000 0.00002 2.09086 A13 2.09569 0.00001 0.00005 -0.00002 0.00003 2.09572 A14 2.07052 0.00001 0.00000 0.00004 0.00004 2.07056 A15 2.11697 -0.00003 -0.00005 -0.00003 -0.00008 2.11690 A16 2.09631 0.00000 -0.00005 0.00001 -0.00004 2.09627 A17 2.09200 0.00000 0.00002 0.00000 0.00002 2.09202 A18 2.09486 0.00000 0.00003 -0.00002 0.00002 2.09487 A19 2.09292 0.00000 -0.00001 0.00001 0.00000 2.09292 A20 2.09565 0.00001 0.00001 -0.00001 0.00001 2.09566 A21 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09459 A22 2.10008 0.00001 0.00006 -0.00001 0.00005 2.10012 A23 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09441 A24 2.08869 0.00000 -0.00006 0.00002 -0.00004 2.08865 A25 2.09047 0.00002 -0.00008 0.00001 -0.00006 2.09041 A26 2.10700 0.00000 0.00000 -0.00006 -0.00006 2.10694 A27 2.08520 -0.00002 0.00005 0.00005 0.00009 2.08529 A28 2.11501 -0.00004 -0.00079 -0.00003 -0.00082 2.11419 A29 2.08250 0.00007 0.00078 0.00002 0.00080 2.08330 A30 2.08427 -0.00003 -0.00004 0.00000 -0.00004 2.08423 A31 2.10121 0.00001 0.00008 -0.00002 0.00006 2.10127 A32 2.08745 0.00001 -0.00022 0.00009 -0.00014 2.08731 A33 2.09448 -0.00002 0.00014 -0.00007 0.00008 2.09456 A34 2.09371 0.00000 -0.00009 0.00003 -0.00006 2.09365 A35 2.09289 0.00000 0.00010 -0.00005 0.00006 2.09294 A36 2.09651 0.00000 0.00000 0.00001 0.00002 2.09652 A37 2.09186 0.00000 0.00005 -0.00002 0.00003 2.09189 A38 2.09570 0.00001 0.00007 -0.00003 0.00004 2.09575 A39 2.09562 -0.00001 -0.00012 0.00005 -0.00008 2.09554 A40 2.09684 0.00001 0.00006 0.00000 0.00006 2.09690 A41 2.09484 0.00000 -0.00016 0.00008 -0.00007 2.09477 A42 2.09149 0.00000 0.00010 -0.00008 0.00002 2.09151 A43 2.09825 0.00002 -0.00006 0.00001 -0.00004 2.09821 A44 2.08803 0.00002 0.00010 0.00011 0.00022 2.08825 A45 2.09690 -0.00004 -0.00005 -0.00013 -0.00018 2.09672 A46 1.82207 -0.00002 -0.00023 0.00028 0.00004 1.82211 D1 -1.22533 -0.00002 -0.00396 -0.00097 -0.00492 -1.23026 D2 1.88821 -0.00002 -0.00312 -0.00102 -0.00414 1.88407 D3 0.86191 0.00002 -0.00387 -0.00104 -0.00491 0.85700 D4 -2.30773 0.00002 -0.00304 -0.00109 -0.00413 -2.31185 D5 2.93394 -0.00002 -0.00464 -0.00086 -0.00550 2.92843 D6 -0.23571 -0.00002 -0.00380 -0.00091 -0.00472 -0.24042 D7 2.27902 0.00003 0.00582 0.00089 0.00671 2.28573 D8 -0.91999 0.00001 0.00491 0.00070 0.00561 -0.91438 D9 0.19391 -0.00001 0.00574 0.00080 0.00654 0.20045 D10 -3.00510 -0.00003 0.00484 0.00061 0.00545 -2.99965 D11 -1.90233 0.00006 0.00632 0.00106 0.00738 -1.89495 D12 1.18185 0.00004 0.00542 0.00087 0.00628 1.18813 D13 0.20625 0.00004 0.00576 0.00235 0.00811 0.21436 D14 -1.88990 0.00000 0.00493 0.00236 0.00729 -1.88261 D15 2.28687 0.00004 0.00525 0.00265 0.00790 2.29477 D16 -3.11136 0.00001 0.00962 0.00195 0.01156 -3.09980 D17 -0.00039 0.00001 0.00982 0.00198 0.01180 0.01141 D18 0.05935 0.00001 0.00875 0.00200 0.01075 0.07010 D19 -3.11286 0.00001 0.00895 0.00204 0.01099 -3.10187 D20 3.12071 0.00000 -0.00025 -0.00001 -0.00026 3.12045 D21 -0.02457 0.00000 -0.00017 0.00002 -0.00015 -0.02472 D22 0.00889 0.00000 -0.00044 -0.00005 -0.00049 0.00840 D23 -3.13638 0.00000 -0.00036 -0.00002 -0.00038 -3.13677 D24 -3.12061 0.00000 -0.00006 -0.00006 -0.00013 -3.12074 D25 0.05546 0.00001 0.00085 0.00004 0.00089 0.05634 D26 -0.01024 0.00000 0.00014 -0.00002 0.00011 -0.01013 D27 -3.11736 0.00001 0.00105 0.00008 0.00113 -3.11624 D28 -0.00691 0.00000 0.00035 0.00004 0.00040 -0.00651 D29 3.14112 0.00000 0.00051 -0.00002 0.00049 -3.14157 D30 3.13846 0.00000 0.00027 0.00002 0.00029 3.13875 D31 0.00331 0.00000 0.00043 -0.00004 0.00038 0.00369 D32 0.00628 0.00001 0.00004 0.00003 0.00007 0.00635 D33 -3.14159 0.00001 -0.00007 0.00004 -0.00003 3.14156 D34 3.14142 0.00000 -0.00011 0.00009 -0.00002 3.14140 D35 -0.00644 0.00000 -0.00023 0.00010 -0.00013 -0.00657 D36 -0.00768 -0.00001 -0.00035 -0.00010 -0.00045 -0.00813 D37 3.13671 0.00000 -0.00050 0.00004 -0.00047 3.13624 D38 3.14018 -0.00001 -0.00024 -0.00011 -0.00035 3.13983 D39 0.00139 0.00000 -0.00039 0.00002 -0.00037 0.00102 D40 0.00968 0.00000 0.00026 0.00009 0.00036 0.01003 D41 3.11723 0.00000 -0.00064 -0.00001 -0.00065 3.11658 D42 -3.13471 -0.00001 0.00041 -0.00004 0.00037 -3.13433 D43 -0.02715 -0.00001 -0.00049 -0.00014 -0.00063 -0.02779 D44 3.10741 -0.00002 -0.00130 -0.00018 -0.00148 3.10593 D45 -0.02375 -0.00002 -0.00101 -0.00033 -0.00134 -0.02510 D46 0.02330 -0.00001 -0.00043 0.00001 -0.00041 0.02289 D47 -3.10787 -0.00001 -0.00014 -0.00014 -0.00027 -3.10814 D48 -3.10693 0.00002 0.00141 0.00016 0.00157 -3.10536 D49 0.03154 0.00002 0.00089 0.00038 0.00127 0.03281 D50 -0.02174 0.00000 0.00050 -0.00003 0.00047 -0.02127 D51 3.11674 0.00000 -0.00002 0.00019 0.00017 3.11690 D52 -0.01181 0.00000 0.00051 -0.00008 0.00043 -0.01137 D53 -3.13935 0.00000 -0.00069 0.00012 -0.00057 -3.13992 D54 3.11932 0.00001 0.00022 0.00007 0.00029 3.11961 D55 -0.00822 0.00001 -0.00099 0.00027 -0.00071 -0.00894 D56 -0.00142 0.00000 -0.00066 0.00016 -0.00051 -0.00193 D57 -3.14125 0.00001 0.00009 0.00011 0.00019 -3.14106 D58 3.12609 0.00000 0.00054 -0.00004 0.00050 3.12659 D59 -0.01374 0.00001 0.00130 -0.00009 0.00120 -0.01254 D60 0.00294 -0.00001 0.00074 -0.00017 0.00057 0.00351 D61 -3.13439 -0.00001 0.00005 -0.00022 -0.00018 -3.13457 D62 -3.14041 -0.00001 -0.00001 -0.00012 -0.00014 -3.14055 D63 0.00544 -0.00001 -0.00070 -0.00017 -0.00088 0.00456 D64 0.00872 0.00000 -0.00066 0.00011 -0.00055 0.00817 D65 -3.12974 0.00000 -0.00013 -0.00011 -0.00024 -3.12998 D66 -3.13712 0.00001 0.00003 0.00016 0.00019 -3.13693 D67 0.00761 0.00001 0.00056 -0.00006 0.00050 0.00810 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.041219 0.001800 NO RMS Displacement 0.009184 0.001200 NO Predicted change in Energy=-4.662610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174415 -0.307674 -0.172587 2 6 0 -0.203459 -0.481013 1.349434 3 6 0 0.967035 -0.112700 2.184806 4 6 0 0.883790 -0.348205 3.565863 5 6 0 1.962555 -0.044714 4.391542 6 6 0 3.134822 0.488255 3.846553 7 6 0 3.220002 0.723298 2.472424 8 6 0 2.144341 0.419963 1.638027 9 1 0 2.216700 0.629867 0.575847 10 1 0 4.128928 1.142277 2.047923 11 1 0 3.977187 0.725155 4.492097 12 1 0 1.894336 -0.228568 5.460900 13 1 0 -0.035007 -0.765320 3.968415 14 8 0 -1.246776 -0.910308 1.856802 15 6 0 -0.208257 1.172689 -0.494909 16 6 0 0.700542 1.737607 -1.395134 17 6 0 0.628483 3.095662 -1.713341 18 6 0 -0.363947 3.894015 -1.141486 19 6 0 -1.284679 3.330333 -0.253094 20 6 0 -1.210776 1.975003 0.065377 21 1 0 -1.934343 1.533959 0.748702 22 1 0 -2.062779 3.948265 0.188807 23 1 0 -0.422153 4.951311 -1.388198 24 1 0 1.338232 3.526576 -2.415624 25 1 0 1.461794 1.109479 -1.856579 26 1 0 0.749071 -0.750081 -0.572260 27 8 0 -1.279419 -0.983546 -0.740905 28 1 0 -1.854145 -1.198935 0.025151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532135 0.000000 3 C 2.626446 1.484438 0.000000 4 C 3.885543 2.472308 1.403464 0.000000 5 C 5.046489 3.759839 2.421852 1.391972 0.000000 6 C 5.266691 4.280094 2.796758 2.417767 1.398313 7 C 4.425048 3.798889 2.420223 2.793137 2.419510 8 C 3.030578 2.531246 1.403121 2.428090 2.798359 9 H 2.675176 2.773024 2.168367 3.416646 3.883191 10 H 5.054877 4.678946 3.404596 3.880283 3.405094 11 H 6.329439 5.367399 3.884149 3.402809 2.159062 12 H 6.001846 4.622620 3.406773 2.150972 1.087190 13 H 4.168545 2.639747 2.147385 1.086380 2.165309 14 O 2.373088 1.237024 2.375863 2.788578 4.180188 15 C 1.515424 2.477167 3.195998 4.471638 5.483784 16 C 2.538375 3.643096 4.038642 5.384764 6.185060 17 C 3.821160 4.781770 5.060015 6.308359 6.993662 18 C 4.316119 5.036995 5.374895 6.458515 7.179178 19 C 3.804505 4.273580 4.782054 5.728728 6.596067 20 C 2.518191 2.948814 3.686915 4.694454 5.732799 21 H 2.708824 2.723408 3.632061 4.406905 5.563120 22 H 4.670069 4.941926 5.445661 6.208577 7.057632 23 H 5.403333 6.087085 6.351409 7.371097 8.003279 24 H 4.692631 5.710801 5.877591 7.141333 7.712418 25 H 2.742504 3.947309 4.251035 5.644626 6.373533 26 H 1.099222 2.161624 2.838164 4.159773 5.158431 27 O 1.414505 2.404111 3.790081 4.861213 6.142786 28 H 1.911790 2.234704 3.715248 4.555949 5.913104 6 7 8 9 10 6 C 0.000000 7 C 1.396686 0.000000 8 C 2.421426 1.394732 0.000000 9 H 3.400076 2.147638 1.085136 0.000000 10 H 2.156632 1.087148 2.151358 2.467020 0.000000 11 H 1.087394 2.156945 3.405610 4.294811 2.484150 12 H 2.158415 3.405059 3.885544 4.970369 4.303606 13 H 3.410882 3.879311 3.403698 4.304212 4.966444 14 O 5.011337 4.795808 3.649269 4.001082 5.757416 15 C 5.522039 4.556311 3.263545 2.705843 5.027732 16 C 5.912858 4.725940 3.608435 2.722240 4.895191 17 C 6.632702 5.464862 4.548500 3.720613 5.496903 18 C 6.980052 5.996540 5.107469 4.501515 6.158760 19 C 6.664570 5.875136 4.879012 4.498812 6.276098 20 C 5.949112 5.195424 4.018480 3.717198 5.756419 21 H 6.032131 5.495058 4.320595 4.251872 6.213264 22 H 7.236424 6.597204 5.678821 5.429135 7.047491 23 H 7.744259 6.785704 6.023125 5.431012 6.857697 24 H 7.188462 5.940744 5.170391 4.255764 5.778938 25 H 5.975839 4.688358 3.626785 2.591642 4.728617 26 H 5.172156 4.188848 2.863765 2.318694 4.676517 27 O 6.534256 5.786501 4.399010 4.069372 6.445689 28 H 6.506882 5.952403 4.605441 4.496617 6.735729 11 12 13 14 15 11 H 0.000000 12 H 2.487254 0.000000 13 H 4.312013 2.497594 0.000000 14 O 6.075304 4.829170 2.438917 0.000000 15 C 6.525983 6.469627 4.868999 3.308767 0.000000 16 C 6.813292 7.231610 5.964339 4.623699 1.398375 17 C 7.439125 8.007660 6.901431 5.684216 2.425394 18 C 7.786166 8.104754 6.923056 5.731548 2.801414 19 C 7.549239 7.444570 6.013085 4.736679 2.423342 20 C 6.933464 6.603719 4.911772 3.396398 1.400954 21 H 7.043674 6.322190 4.388703 2.770393 2.157882 22 H 8.086281 7.803823 6.373004 5.201327 3.407425 23 H 8.473043 8.894234 7.843663 6.750452 3.888663 24 H 7.907506 8.743568 7.814225 6.679958 3.409041 25 H 6.839634 7.451372 6.299669 5.020467 2.155739 26 H 6.184235 6.163004 4.607899 3.147923 2.149303 27 O 7.611562 7.007503 4.875847 2.598944 2.420176 28 H 7.593429 6.673836 4.364243 1.951191 2.933259 16 17 18 19 20 16 C 0.000000 17 C 1.396697 0.000000 18 C 2.418175 1.396175 0.000000 19 C 2.789647 2.418177 1.398115 0.000000 20 C 2.417144 2.793311 2.419968 1.394204 0.000000 21 H 3.402958 3.881835 3.407172 2.156992 1.088578 22 H 3.877090 3.404114 2.158392 1.087455 2.152884 23 H 3.404171 2.157078 1.087257 2.158699 3.404881 24 H 2.156028 1.087489 2.157743 3.405101 3.880746 25 H 1.089487 2.158668 3.405633 3.878978 3.403774 26 H 2.620700 4.013272 4.809414 4.570315 3.416674 27 O 3.428256 4.607131 4.978871 4.341375 3.067217 28 H 4.143298 5.256364 5.433220 4.573399 3.238738 21 22 23 24 25 21 H 0.000000 22 H 2.481704 0.000000 23 H 4.304806 2.486906 0.000000 24 H 4.969228 4.304389 2.486851 0.000000 25 H 4.301327 4.966380 4.304452 2.483981 0.000000 26 H 3.763308 5.528127 5.877362 4.694135 2.369686 27 O 2.997614 5.079447 6.031287 5.477042 3.624876 28 H 2.828192 5.154026 6.470988 6.203153 4.457031 26 27 28 26 H 0.000000 27 O 2.048833 0.000000 28 H 2.708339 0.981603 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 -0.677529 1.271775 0.927775 2 6 0 0.586161 1.397349 0.070596 3 6 0 1.605105 0.318146 0.045509 4 6 0 2.760011 0.528082 -0.723796 5 6 0 3.758490 -0.441026 -0.761929 6 6 0 3.617361 -1.622804 -0.027926 7 6 0 2.468979 -1.833819 0.738510 8 6 0 1.464911 -0.866822 0.783713 9 1 0 0.568080 -1.055009 1.364919 10 1 0 2.355577 -2.754287 1.305756 11 1 0 4.397706 -2.379491 -0.058149 12 1 0 4.651720 -0.274806 -1.359000 13 1 0 2.850927 1.454224 -1.284346 14 8 0 0.710219 2.415890 -0.620354 15 6 0 -1.577767 0.216993 0.316616 16 6 0 -2.129297 -0.803533 1.097510 17 6 0 -2.991020 -1.742884 0.526708 18 6 0 -3.316565 -1.657489 -0.828294 19 6 0 -2.780170 -0.629564 -1.609560 20 6 0 -1.918587 0.306533 -1.039296 21 1 0 -1.509595 1.113130 -1.645206 22 1 0 -3.037099 -0.556670 -2.663710 23 1 0 -3.987566 -2.387386 -1.274541 24 1 0 -3.416765 -2.532389 1.141570 25 1 0 -1.890891 -0.857211 2.159237 26 1 0 -0.397946 0.970802 1.947351 27 8 0 -1.325579 2.527488 0.991348 28 1 0 -0.881760 3.066440 0.301349 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8276880 0.3850028 0.3149039 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 1013.6260509799 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 0.000177 0.000612 Ang= -0.09 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) = -686.862661404 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.10022053D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Estimated scratch disk usage= 1154429240 words. Actual scratch disk usage= 1138596664 words. GetIJB would need an additional 55138308 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 = 0.1058549822D+00 E2= -0.2898587108D+00 alpha-beta T2 = 0.5401641439D+00 E2= -0.1551762342D+01 beta-beta T2 = 0.1058549822D+00 E2= -0.2898587108D+00 ANorm= 0.1323583812D+01 E2 = -0.2131479764D+01 EUMP2 = -0.68899414116791D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.81D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.60D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.13D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.87D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.34D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.73D-09 Max=2.58D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.46D-09 Max=8.92D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.76D-10 Max=2.11D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.82D-10 Max=5.51D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.48D-11 Max=2.74D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.23D-11 Max=9.24D-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 0.000031307 0.000113085 0.000107052 2 6 0.000073405 0.000027440 0.000047385 3 6 -0.000066122 -0.000035764 -0.000044723 4 6 0.000056738 0.000031055 0.000011340 5 6 0.000006991 0.000005479 -0.000058733 6 6 -0.000046438 -0.000020517 -0.000018125 7 6 -0.000066211 0.000005266 0.000002026 8 6 0.000025668 -0.000021600 0.000077253 9 1 -0.000004423 0.000015162 -0.000037310 10 1 0.000026564 -0.000002036 -0.000012889 11 1 0.000022441 0.000001296 0.000007914 12 1 -0.000009048 0.000003164 0.000025125 13 1 -0.000010392 -0.000013994 0.000020127 14 8 -0.000021820 -0.000013940 -0.000018857 15 6 -0.000062719 -0.000000467 0.000086605 16 6 -0.000034333 0.000065205 -0.000063813 17 6 0.000012042 -0.000067242 0.000069491 18 6 -0.000051501 -0.000049749 0.000024102 19 6 0.000056400 0.000015539 -0.000034038 20 6 0.000079030 -0.000030346 -0.000092321 21 1 -0.000021915 0.000015964 0.000026518 22 1 -0.000012060 0.000013382 0.000023478 23 1 -0.000006757 0.000023286 -0.000009952 24 1 0.000003558 0.000006175 -0.000029592 25 1 0.000035205 0.000012748 0.000007465 26 1 -0.000020860 -0.000046600 -0.000052555 27 8 -0.000012375 -0.000086946 -0.000062113 28 1 0.000017626 0.000034955 -0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113085 RMS 0.000042164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074457 RMS 0.000021214 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 6 7 8 9 10 11 12 13 14 15 16 DE= -1.46D-06 DEPred=-4.66D-07 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 1.7149D+00 9.9016D-02 Trust test= 3.12D+00 RLast= 3.30D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00126 0.00321 0.00460 0.01661 0.01866 Eigenvalues --- 0.02693 0.02731 0.02752 0.02798 0.02804 Eigenvalues --- 0.02823 0.02827 0.02837 0.02841 0.02846 Eigenvalues --- 0.02848 0.02852 0.02859 0.02859 0.02861 Eigenvalues --- 0.02872 0.03068 0.03600 0.07500 0.07930 Eigenvalues --- 0.08231 0.15729 0.15947 0.15984 0.15993 Eigenvalues --- 0.16000 0.16001 0.16005 0.16031 0.16062 Eigenvalues --- 0.16398 0.17653 0.18375 0.20367 0.21982 Eigenvalues --- 0.21999 0.22006 0.22269 0.23324 0.23625 Eigenvalues --- 0.24507 0.25569 0.28393 0.30232 0.32187 Eigenvalues --- 0.32849 0.33139 0.33151 0.33155 0.33158 Eigenvalues --- 0.33182 0.33197 0.33279 0.33403 0.34810 Eigenvalues --- 0.36445 0.40950 0.47693 0.48767 0.50341 Eigenvalues --- 0.50473 0.50542 0.51556 0.55706 0.56249 Eigenvalues --- 0.56355 0.56580 0.56655 0.56874 0.58208 Eigenvalues --- 0.59547 0.65811 0.98766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.16461315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50487 -0.33579 -0.90748 0.88812 -0.14972 Iteration 1 RMS(Cart)= 0.00338602 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89532 0.00000 -0.00011 -0.00005 -0.00017 2.89515 R2 2.86374 0.00000 0.00008 -0.00003 0.00005 2.86378 R3 2.07723 0.00002 -0.00002 -0.00002 -0.00004 2.07719 R4 2.67303 0.00005 0.00017 0.00000 0.00018 2.67321 R5 2.80518 -0.00007 -0.00019 -0.00003 -0.00022 2.80496 R6 2.33764 0.00002 -0.00001 0.00003 0.00001 2.33765 R7 2.65216 0.00001 -0.00003 0.00002 -0.00001 2.65215 R8 2.65151 -0.00002 -0.00001 0.00000 -0.00001 2.65151 R9 2.63045 -0.00003 -0.00002 -0.00001 -0.00003 2.63041 R10 2.05296 0.00002 0.00004 0.00001 0.00006 2.05302 R11 2.64243 -0.00003 -0.00006 0.00001 -0.00006 2.64237 R12 2.05449 0.00002 0.00005 0.00001 0.00005 2.05454 R13 2.63935 -0.00002 -0.00002 0.00000 -0.00002 2.63933 R14 2.05488 0.00002 0.00004 0.00001 0.00005 2.05493 R15 2.63566 -0.00005 -0.00007 -0.00001 -0.00008 2.63558 R16 2.05441 0.00003 0.00005 0.00001 0.00006 2.05447 R17 2.05061 0.00004 0.00007 0.00006 0.00013 2.05074 R18 2.64255 0.00004 0.00013 0.00001 0.00014 2.64269 R19 2.64742 -0.00006 -0.00010 -0.00001 -0.00011 2.64731 R20 2.63937 -0.00006 -0.00010 -0.00002 -0.00012 2.63925 R21 2.05883 0.00001 -0.00004 0.00006 0.00002 2.05885 R22 2.63839 0.00000 -0.00001 0.00003 0.00001 2.63840 R23 2.05506 0.00002 0.00005 0.00000 0.00005 2.05511 R24 2.64205 -0.00007 -0.00010 -0.00003 -0.00014 2.64192 R25 2.05462 0.00003 0.00004 0.00001 0.00005 2.05467 R26 2.63466 -0.00001 0.00001 0.00002 0.00003 2.63469 R27 2.05499 0.00003 0.00004 0.00001 0.00005 2.05505 R28 2.05711 0.00002 0.00007 0.00000 0.00006 2.05718 R29 1.85496 -0.00002 -0.00006 -0.00001 -0.00008 1.85489 A1 1.89799 0.00002 0.00043 -0.00008 0.00035 1.89834 A2 1.90878 0.00001 0.00003 0.00027 0.00030 1.90908 A3 1.90738 0.00000 0.00010 -0.00012 -0.00002 1.90735 A4 1.91196 0.00001 -0.00003 0.00010 0.00006 1.91203 A5 1.94320 0.00000 0.00005 0.00017 0.00022 1.94342 A6 1.89432 -0.00004 -0.00059 -0.00032 -0.00091 1.89341 A7 2.11299 -0.00002 -0.00011 -0.00011 -0.00022 2.11277 A8 2.05183 -0.00002 -0.00002 0.00000 -0.00002 2.05181 A9 2.11803 0.00004 0.00013 0.00011 0.00024 2.11827 A10 2.05484 0.00007 0.00016 0.00010 0.00026 2.05510 A11 2.13708 -0.00005 -0.00010 -0.00013 -0.00023 2.13686 A12 2.09086 -0.00002 -0.00006 0.00003 -0.00003 2.09083 A13 2.09572 0.00000 0.00004 -0.00005 -0.00001 2.09571 A14 2.07056 0.00002 0.00008 0.00002 0.00010 2.07066 A15 2.11690 -0.00001 -0.00011 0.00002 -0.00009 2.11681 A16 2.09627 0.00000 0.00000 0.00002 0.00002 2.09629 A17 2.09202 -0.00001 -0.00004 0.00000 -0.00004 2.09198 A18 2.09487 0.00000 0.00004 -0.00002 0.00003 2.09490 A19 2.09292 0.00000 -0.00002 0.00002 0.00000 2.09292 A20 2.09566 0.00001 0.00004 -0.00001 0.00004 2.09569 A21 2.09459 -0.00001 -0.00002 -0.00001 -0.00004 2.09455 A22 2.10012 0.00000 0.00001 -0.00003 -0.00002 2.10011 A23 2.09441 0.00000 0.00001 0.00000 0.00001 2.09442 A24 2.08865 0.00000 -0.00002 0.00003 0.00000 2.08865 A25 2.09041 0.00001 0.00003 0.00001 0.00004 2.09045 A26 2.10694 -0.00001 -0.00004 -0.00005 -0.00009 2.10685 A27 2.08529 0.00000 0.00000 0.00005 0.00004 2.08534 A28 2.11419 0.00000 -0.00042 0.00007 -0.00036 2.11384 A29 2.08330 0.00003 0.00049 -0.00003 0.00046 2.08376 A30 2.08423 -0.00003 -0.00011 -0.00003 -0.00014 2.08409 A31 2.10127 0.00000 0.00005 -0.00001 0.00005 2.10132 A32 2.08731 0.00002 0.00000 0.00004 0.00004 2.08735 A33 2.09456 -0.00002 -0.00006 -0.00003 -0.00008 2.09447 A34 2.09365 0.00001 0.00000 0.00004 0.00004 2.09368 A35 2.09294 0.00000 0.00002 -0.00003 -0.00001 2.09293 A36 2.09652 -0.00001 -0.00002 -0.00001 -0.00003 2.09650 A37 2.09189 -0.00001 -0.00002 -0.00003 -0.00005 2.09185 A38 2.09575 0.00000 0.00005 -0.00001 0.00004 2.09578 A39 2.09554 0.00000 -0.00003 0.00004 0.00001 2.09555 A40 2.09690 0.00000 0.00002 -0.00001 0.00001 2.09692 A41 2.09477 0.00001 -0.00001 0.00005 0.00004 2.09481 A42 2.09151 -0.00001 0.00000 -0.00005 -0.00005 2.09146 A43 2.09821 0.00002 0.00006 0.00003 0.00009 2.09830 A44 2.08825 0.00002 0.00018 0.00004 0.00022 2.08847 A45 2.09672 -0.00004 -0.00024 -0.00007 -0.00031 2.09641 A46 1.82211 -0.00005 0.00007 -0.00040 -0.00033 1.82178 D1 -1.23026 -0.00001 -0.00169 -0.00048 -0.00217 -1.23243 D2 1.88407 -0.00001 -0.00137 -0.00062 -0.00198 1.88209 D3 0.85700 0.00002 -0.00146 -0.00025 -0.00171 0.85529 D4 -2.31185 0.00003 -0.00113 -0.00039 -0.00152 -2.31338 D5 2.92843 -0.00002 -0.00209 -0.00055 -0.00264 2.92579 D6 -0.24042 -0.00002 -0.00176 -0.00069 -0.00246 -0.24288 D7 2.28573 0.00002 0.00363 -0.00018 0.00345 2.28918 D8 -0.91438 0.00001 0.00273 -0.00007 0.00266 -0.91172 D9 0.20045 -0.00002 0.00335 -0.00051 0.00284 0.20329 D10 -2.99965 -0.00003 0.00245 -0.00040 0.00205 -2.99761 D11 -1.89495 0.00003 0.00407 -0.00029 0.00379 -1.89116 D12 1.18813 0.00002 0.00317 -0.00017 0.00300 1.19112 D13 0.21436 0.00002 0.00360 0.00114 0.00474 0.21910 D14 -1.88261 0.00000 0.00297 0.00122 0.00418 -1.87843 D15 2.29477 0.00002 0.00336 0.00120 0.00456 2.29933 D16 -3.09980 0.00000 0.00285 0.00060 0.00345 -3.09635 D17 0.01141 0.00000 0.00300 0.00066 0.00366 0.01507 D18 0.07010 -0.00001 0.00252 0.00074 0.00326 0.07336 D19 -3.10187 0.00000 0.00266 0.00081 0.00347 -3.09841 D20 3.12045 0.00000 -0.00011 0.00007 -0.00004 3.12041 D21 -0.02472 0.00000 0.00002 0.00007 0.00010 -0.02462 D22 0.00840 0.00000 -0.00025 0.00001 -0.00024 0.00816 D23 -3.13677 0.00000 -0.00012 0.00001 -0.00010 -3.13687 D24 -3.12074 0.00000 0.00001 -0.00011 -0.00010 -3.12084 D25 0.05634 0.00000 0.00046 -0.00012 0.00035 0.05669 D26 -0.01013 0.00000 0.00016 -0.00005 0.00011 -0.01002 D27 -3.11624 0.00000 0.00062 -0.00005 0.00056 -3.11567 D28 -0.00651 0.00000 0.00007 0.00002 0.00009 -0.00642 D29 -3.14157 0.00000 0.00007 -0.00003 0.00004 -3.14153 D30 3.13875 0.00000 -0.00007 0.00002 -0.00005 3.13871 D31 0.00369 0.00000 -0.00006 -0.00003 -0.00010 0.00359 D32 0.00635 0.00000 0.00020 -0.00002 0.00018 0.00653 D33 3.14156 0.00000 0.00015 -0.00001 0.00014 -3.14148 D34 3.14140 0.00001 0.00020 0.00003 0.00023 -3.14156 D35 -0.00657 0.00001 0.00015 0.00004 0.00019 -0.00638 D36 -0.00813 0.00000 -0.00029 -0.00001 -0.00031 -0.00844 D37 3.13624 0.00000 -0.00007 0.00005 -0.00002 3.13622 D38 3.13983 0.00000 -0.00025 -0.00002 -0.00027 3.13956 D39 0.00102 0.00000 -0.00002 0.00004 0.00002 0.00104 D40 0.01003 0.00000 0.00011 0.00004 0.00016 0.01019 D41 3.11658 0.00000 -0.00034 0.00005 -0.00029 3.11629 D42 -3.13433 -0.00001 -0.00011 -0.00002 -0.00013 -3.13446 D43 -0.02779 -0.00001 -0.00057 -0.00001 -0.00057 -0.02836 D44 3.10593 -0.00001 -0.00112 0.00014 -0.00098 3.10495 D45 -0.02510 -0.00002 -0.00140 -0.00001 -0.00141 -0.02651 D46 0.02289 0.00000 -0.00023 0.00002 -0.00021 0.02268 D47 -3.10814 -0.00001 -0.00052 -0.00012 -0.00064 -3.10878 D48 -3.10536 0.00001 0.00105 -0.00014 0.00091 -3.10445 D49 0.03281 0.00001 0.00102 0.00011 0.00114 0.03395 D50 -0.02127 0.00000 0.00015 -0.00003 0.00012 -0.02114 D51 3.11690 0.00001 0.00012 0.00023 0.00035 3.11725 D52 -0.01137 0.00000 0.00014 -0.00013 0.00001 -0.01136 D53 -3.13992 0.00001 -0.00006 0.00017 0.00011 -3.13981 D54 3.11961 0.00001 0.00043 0.00002 0.00045 3.12006 D55 -0.00894 0.00002 0.00023 0.00032 0.00055 -0.00839 D56 -0.00193 0.00001 0.00003 0.00024 0.00027 -0.00166 D57 -3.14106 0.00000 0.00028 0.00000 0.00028 -3.14078 D58 3.12659 0.00000 0.00023 -0.00006 0.00017 3.12676 D59 -0.01254 -0.00001 0.00048 -0.00030 0.00018 -0.01236 D60 0.00351 -0.00001 -0.00011 -0.00025 -0.00035 0.00315 D61 -3.13457 -0.00001 -0.00042 -0.00012 -0.00055 -3.13511 D62 -3.14055 -0.00001 -0.00036 -0.00001 -0.00036 -3.14091 D63 0.00456 -0.00001 -0.00067 0.00012 -0.00055 0.00401 D64 0.00817 0.00001 0.00002 0.00014 0.00016 0.00833 D65 -3.12998 0.00000 0.00005 -0.00012 -0.00007 -3.13005 D66 -3.13693 0.00001 0.00033 0.00002 0.00035 -3.13658 D67 0.00810 0.00000 0.00036 -0.00024 0.00012 0.00822 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013073 0.001800 NO RMS Displacement 0.003387 0.001200 NO Predicted change in Energy=-2.113844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172995 -0.306613 -0.171474 2 6 0 -0.203511 -0.479539 1.350475 3 6 0 0.966878 -0.112567 2.186377 4 6 0 0.884453 -0.351300 3.566921 5 6 0 1.963437 -0.049074 4.392746 6 6 0 3.135064 0.485930 3.848450 7 6 0 3.219322 0.724493 2.474883 8 6 0 2.143512 0.422316 1.640329 9 1 0 2.214976 0.635187 0.578611 10 1 0 4.127778 1.145091 2.050902 11 1 0 3.977689 0.721728 4.494099 12 1 0 1.895830 -0.235486 5.461728 13 1 0 -0.033837 -0.770012 3.969053 14 8 0 -1.247773 -0.907479 1.857062 15 6 0 -0.207646 1.173546 -0.494767 16 6 0 0.699311 1.737448 -1.397600 17 6 0 0.626166 3.094902 -1.717830 18 6 0 -0.365489 3.893851 -1.145446 19 6 0 -1.284121 3.331338 -0.254255 20 6 0 -1.209193 1.976511 0.066174 21 1 0 -1.931319 1.536657 0.751838 22 1 0 -2.061360 3.949776 0.188524 23 1 0 -0.424700 4.950701 -1.393946 24 1 0 1.334424 3.524933 -2.422199 25 1 0 1.460246 1.109016 -1.859177 26 1 0 0.750926 -0.748732 -0.570398 27 8 0 -1.276601 -0.984088 -0.740835 28 1 0 -1.853804 -1.195888 0.024308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532046 0.000000 3 C 2.626105 1.484321 0.000000 4 C 3.885330 2.472395 1.403456 0.000000 5 C 5.046065 3.759837 2.421823 1.391954 0.000000 6 C 5.266039 4.279963 2.796733 2.417739 1.398283 7 C 4.424274 3.798653 2.420208 2.793115 2.419473 8 C 3.029880 2.530983 1.403117 2.428059 2.798292 9 H 2.674326 2.772628 2.168362 3.416642 3.883183 10 H 5.054013 4.678684 3.404607 3.880291 3.405090 11 H 6.328763 5.367294 3.884149 3.402817 2.159079 12 H 6.001505 4.622682 3.406756 2.150951 1.087218 13 H 4.168701 2.640097 2.147463 1.086409 2.165264 14 O 2.373004 1.237031 2.375924 2.789147 4.180721 15 C 1.515450 2.477423 3.197205 4.473828 5.485999 16 C 2.538205 3.644453 4.042157 5.389212 6.190136 17 C 3.821018 4.783251 5.064265 6.314397 7.000859 18 C 4.316198 5.038095 5.378441 6.464523 7.186246 19 C 3.804752 4.273834 4.783739 5.732880 6.600639 20 C 2.518498 2.948391 3.687112 4.696518 5.734789 21 H 2.709585 2.721899 3.630067 4.406545 5.562363 22 H 4.670371 4.941717 5.446492 6.212136 7.061536 23 H 5.403438 6.088372 6.355461 7.378028 8.011664 24 H 4.692421 5.712627 5.882641 7.148231 7.720924 25 H 2.742230 3.948856 4.254666 5.648593 6.378160 26 H 1.099199 2.161751 2.837454 4.158507 5.156792 27 O 1.414600 2.404095 3.789633 4.860796 6.142130 28 H 1.911612 2.235027 3.715424 4.556477 5.913524 6 7 8 9 10 6 C 0.000000 7 C 1.396674 0.000000 8 C 2.421367 1.394689 0.000000 9 H 3.400101 2.147681 1.085203 0.000000 10 H 2.156654 1.087178 2.151345 2.467074 0.000000 11 H 1.087420 2.156933 3.405563 4.294845 2.484145 12 H 2.158427 3.405060 3.885504 4.970388 4.303641 13 H 3.410845 3.879320 3.403740 4.304281 4.966484 14 O 5.011634 4.795829 3.649129 4.000611 5.757358 15 C 5.523590 4.556816 3.263575 2.703898 5.027638 16 C 5.917789 4.729974 3.611689 2.723532 4.898718 17 C 6.639637 5.470113 4.552174 3.721311 5.501490 18 C 6.986186 6.000207 5.109519 4.500007 6.161313 19 C 6.667663 5.875783 4.878578 4.495172 6.275514 20 C 5.949791 5.194340 4.016730 3.713041 5.754447 21 H 6.030030 5.491593 4.316876 4.246695 6.209150 22 H 7.238516 6.596627 5.677294 5.424548 7.045576 23 H 7.751697 6.790255 6.025679 5.429782 6.861101 24 H 7.197144 5.947833 5.175421 4.258035 5.785767 25 H 5.980824 4.693217 3.631109 2.595562 4.733471 26 H 5.170562 4.187733 2.863208 2.319244 4.675565 27 O 6.533397 5.785622 4.398306 4.068673 6.444728 28 H 6.507025 5.952292 4.605284 4.496116 6.735473 11 12 13 14 15 11 H 0.000000 12 H 2.487309 0.000000 13 H 4.311995 2.497481 0.000000 14 O 6.075668 4.829848 2.439886 0.000000 15 C 6.527630 6.472234 4.871684 3.308115 0.000000 16 C 6.818472 7.237023 5.968737 4.623808 1.398451 17 C 7.446659 8.015584 6.907517 5.684237 2.425436 18 C 7.792948 8.112937 6.929625 5.731164 2.801492 19 C 7.552720 7.450287 6.018356 4.735667 2.423368 20 C 6.934317 6.606520 4.915009 3.395020 1.400894 21 H 7.041662 6.322232 4.389946 2.768132 2.157990 22 H 8.088782 7.809127 6.378060 5.199891 3.407433 23 H 8.481410 8.904025 7.851183 6.750168 3.888771 24 H 7.917069 8.752841 7.820920 6.680276 3.409105 25 H 6.844825 7.456076 6.303276 5.020962 2.155840 26 H 6.182506 6.161231 4.606833 3.148422 2.149356 27 O 7.610645 7.006891 4.875791 2.599186 2.420454 28 H 7.593589 6.674403 4.365164 1.951779 2.931466 16 17 18 19 20 16 C 0.000000 17 C 1.396631 0.000000 18 C 2.418150 1.396182 0.000000 19 C 2.789573 2.418088 1.398043 0.000000 20 C 2.417058 2.793208 2.419928 1.394219 0.000000 21 H 3.403030 3.881768 3.407032 2.156842 1.088611 22 H 3.877046 3.404084 2.158374 1.087483 2.152890 23 H 3.404175 2.157130 1.087286 2.158665 3.404877 24 H 2.155985 1.087516 2.157755 3.405031 3.880670 25 H 1.089497 2.158568 3.405588 3.878923 3.403738 26 H 2.620691 4.013189 4.809432 4.570375 3.416758 27 O 3.426708 4.605780 4.978767 4.342778 3.069357 28 H 4.140613 5.253206 5.430363 4.571423 3.237497 21 22 23 24 25 21 H 0.000000 22 H 2.481406 0.000000 23 H 4.304647 2.486909 0.000000 24 H 4.969188 4.304383 2.486894 0.000000 25 H 4.301511 4.966358 4.304417 2.483843 0.000000 26 H 3.763741 5.528191 5.877403 4.694022 2.369666 27 O 3.001814 5.081592 6.031087 5.475008 3.622445 28 H 2.828801 5.152466 6.467947 6.199705 4.454551 26 27 28 26 H 0.000000 27 O 2.048245 0.000000 28 H 2.708919 0.981563 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 -0.676065 1.270261 0.927584 2 6 0 0.587022 1.396065 0.069709 3 6 0 1.606319 0.317349 0.044912 4 6 0 2.762858 0.528658 -0.721545 5 6 0 3.761563 -0.440219 -0.758980 6 6 0 3.619000 -1.623173 -0.027206 7 6 0 2.468854 -1.835706 0.736136 8 6 0 1.464628 -0.868909 0.780745 9 1 0 0.566258 -1.058318 1.359297 10 1 0 2.354319 -2.757132 1.301656 11 1 0 4.399601 -2.379659 -0.056767 12 1 0 4.656091 -0.272880 -1.353840 13 1 0 2.854993 1.455723 -1.280424 14 8 0 0.710199 2.414385 -0.621738 15 6 0 -1.577774 0.216852 0.316160 16 6 0 -2.132495 -0.801539 1.097715 17 6 0 -2.996420 -1.739053 0.527383 18 6 0 -3.321085 -1.654091 -0.827865 19 6 0 -2.781296 -0.628584 -1.609842 20 6 0 -1.917549 0.305791 -1.039991 21 1 0 -1.505989 1.110436 -1.646816 22 1 0 -3.037072 -0.556240 -2.664339 23 1 0 -3.994048 -2.382463 -1.273720 24 1 0 -3.424679 -2.526793 1.142812 25 1 0 -1.894491 -0.855189 2.159544 26 1 0 -0.396233 0.968344 1.946789 27 8 0 -1.322961 2.526547 0.993642 28 1 0 -0.882018 3.064516 0.301092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8285882 0.3845557 0.3146918 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 1013.5546165752 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000051 0.000267 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.862665720 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.10067145D+02 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 55138182 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 = 0.1058535786D+00 E2= -0.2898574871D+00 alpha-beta T2 = 0.5401605801D+00 E2= -0.1551760909D+01 beta-beta T2 = 0.1058535786D+00 E2= -0.2898574871D+00 ANorm= 0.1323581406D+01 E2 = -0.2131475883D+01 EUMP2 = -0.68899414160250D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.79D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.51D-08 Max=4.56D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.94D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.72D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.42D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.21D-11 Max=9.31D-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 0.000027091 0.000042939 0.000022431 2 6 0.000044187 0.000023400 0.000021816 3 6 -0.000030979 -0.000011637 -0.000009670 4 6 0.000015067 0.000007938 0.000010873 5 6 -0.000001415 -0.000000036 -0.000015262 6 6 -0.000009254 -0.000006615 -0.000003769 7 6 -0.000017977 0.000005898 -0.000003533 8 6 0.000013134 -0.000005471 0.000013137 9 1 -0.000002605 0.000002617 -0.000004560 10 1 0.000006616 -0.000002731 -0.000002326 11 1 0.000004607 0.000000912 0.000001964 12 1 -0.000002074 0.000001847 0.000006107 13 1 -0.000002977 -0.000004569 0.000003666 14 8 -0.000005678 -0.000008780 0.000004148 15 6 -0.000002584 -0.000009871 0.000030355 16 6 -0.000020900 0.000020535 -0.000030151 17 6 0.000025954 -0.000019102 0.000038225 18 6 -0.000037125 -0.000012576 -0.000006227 19 6 0.000029429 0.000018766 0.000002283 20 6 0.000009925 -0.000023023 -0.000035391 21 1 -0.000003054 0.000005228 0.000009128 22 1 -0.000006351 -0.000000578 0.000003028 23 1 0.000004577 0.000005935 0.000002022 24 1 -0.000005930 -0.000000905 -0.000015731 25 1 0.000013189 0.000005328 0.000005200 26 1 -0.000003478 -0.000006412 -0.000012947 27 8 -0.000022705 -0.000030772 -0.000037237 28 1 -0.000018689 0.000001735 0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044187 RMS 0.000016638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060213 RMS 0.000008644 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 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.35D-07 DEPred=-2.11D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.42D-02 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00131 0.00320 0.00449 0.01673 0.01787 Eigenvalues --- 0.02562 0.02730 0.02760 0.02791 0.02799 Eigenvalues --- 0.02821 0.02827 0.02837 0.02842 0.02846 Eigenvalues --- 0.02848 0.02853 0.02858 0.02859 0.02860 Eigenvalues --- 0.02886 0.02905 0.03573 0.06904 0.07905 Eigenvalues --- 0.08259 0.15745 0.15923 0.15972 0.15994 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16063 Eigenvalues --- 0.16147 0.17298 0.18794 0.20527 0.21982 Eigenvalues --- 0.21998 0.22005 0.22229 0.23316 0.23480 Eigenvalues --- 0.24718 0.25269 0.28096 0.30393 0.32164 Eigenvalues --- 0.32861 0.33139 0.33150 0.33154 0.33158 Eigenvalues --- 0.33182 0.33195 0.33278 0.33441 0.34497 Eigenvalues --- 0.35980 0.40982 0.45821 0.49038 0.50270 Eigenvalues --- 0.50369 0.50654 0.50962 0.55552 0.56194 Eigenvalues --- 0.56255 0.56583 0.56627 0.56723 0.56952 Eigenvalues --- 0.59950 0.61056 0.98714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.13611256D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17885 0.01796 -0.66883 0.65672 -0.18470 Iteration 1 RMS(Cart)= 0.00047861 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 0.00002 0.00005 -0.00001 0.00004 2.89519 R2 2.86378 -0.00001 -0.00009 0.00006 -0.00003 2.86375 R3 2.07719 0.00000 0.00002 -0.00003 -0.00001 2.07718 R4 2.67321 0.00006 0.00012 0.00006 0.00018 2.67339 R5 2.80496 -0.00003 -0.00011 0.00000 -0.00011 2.80485 R6 2.33765 0.00001 0.00001 0.00000 0.00001 2.33767 R7 2.65215 0.00001 0.00001 0.00000 0.00001 2.65216 R8 2.65151 0.00000 0.00000 0.00001 0.00000 2.65151 R9 2.63041 -0.00001 -0.00002 0.00000 -0.00002 2.63039 R10 2.05302 0.00001 0.00002 -0.00001 0.00002 2.05303 R11 2.64237 -0.00001 -0.00002 0.00001 -0.00001 2.64236 R12 2.05454 0.00001 0.00002 -0.00001 0.00002 2.05456 R13 2.63933 0.00000 -0.00001 0.00000 -0.00001 2.63933 R14 2.05493 0.00000 0.00002 -0.00001 0.00001 2.05494 R15 2.63558 -0.00001 -0.00004 0.00000 -0.00004 2.63554 R16 2.05447 0.00001 0.00003 -0.00001 0.00002 2.05448 R17 2.05074 0.00000 0.00004 -0.00002 0.00002 2.05075 R18 2.64269 0.00001 0.00005 0.00000 0.00004 2.64273 R19 2.64731 -0.00002 -0.00006 0.00001 -0.00005 2.64725 R20 2.63925 -0.00002 -0.00006 0.00000 -0.00005 2.63920 R21 2.05885 0.00000 0.00002 -0.00002 0.00001 2.05886 R22 2.63840 0.00001 0.00001 0.00001 0.00002 2.63842 R23 2.05511 0.00001 0.00002 0.00000 0.00002 2.05513 R24 2.64192 -0.00002 -0.00005 -0.00001 -0.00006 2.64186 R25 2.05467 0.00001 0.00002 -0.00001 0.00001 2.05469 R26 2.63469 0.00001 0.00001 0.00002 0.00003 2.63472 R27 2.05505 0.00001 0.00002 -0.00001 0.00002 2.05506 R28 2.05718 0.00001 0.00003 -0.00001 0.00002 2.05719 R29 1.85489 0.00001 -0.00001 0.00002 0.00001 1.85490 A1 1.89834 -0.00001 0.00007 -0.00006 0.00001 1.89834 A2 1.90908 0.00000 0.00012 0.00002 0.00014 1.90922 A3 1.90735 0.00002 0.00007 -0.00001 0.00007 1.90742 A4 1.91203 0.00000 0.00002 0.00001 0.00003 1.91206 A5 1.94342 -0.00001 -0.00007 0.00011 0.00004 1.94346 A6 1.89341 -0.00001 -0.00021 -0.00007 -0.00029 1.89313 A7 2.11277 0.00001 -0.00003 0.00003 0.00000 2.11277 A8 2.05181 0.00000 0.00000 -0.00001 -0.00002 2.05180 A9 2.11827 0.00000 0.00003 -0.00002 0.00001 2.11829 A10 2.05510 0.00002 0.00012 -0.00002 0.00011 2.05521 A11 2.13686 -0.00001 -0.00009 0.00000 -0.00009 2.13677 A12 2.09083 0.00000 -0.00003 0.00001 -0.00002 2.09081 A13 2.09571 0.00000 0.00000 -0.00001 -0.00001 2.09571 A14 2.07066 0.00000 0.00004 -0.00001 0.00002 2.07068 A15 2.11681 0.00000 -0.00004 0.00002 -0.00001 2.11679 A16 2.09629 0.00000 0.00001 0.00000 0.00001 2.09630 A17 2.09198 0.00000 -0.00002 0.00001 -0.00002 2.09196 A18 2.09490 0.00000 0.00001 -0.00001 0.00000 2.09490 A19 2.09292 0.00000 0.00000 0.00001 0.00000 2.09292 A20 2.09569 0.00000 0.00002 -0.00001 0.00001 2.09570 A21 2.09455 0.00000 -0.00001 0.00000 -0.00001 2.09454 A22 2.10011 0.00000 -0.00001 0.00000 -0.00002 2.10009 A23 2.09442 0.00000 0.00001 0.00000 0.00000 2.09442 A24 2.08865 0.00000 0.00001 0.00001 0.00001 2.08867 A25 2.09045 0.00000 0.00003 -0.00001 0.00003 2.09047 A26 2.10685 0.00000 -0.00003 0.00000 -0.00003 2.10682 A27 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A28 2.11384 0.00001 0.00001 0.00002 0.00003 2.11386 A29 2.08376 -0.00001 0.00002 0.00000 0.00003 2.08378 A30 2.08409 -0.00001 -0.00004 -0.00003 -0.00007 2.08402 A31 2.10132 0.00000 0.00000 0.00002 0.00002 2.10134 A32 2.08735 0.00001 0.00007 -0.00002 0.00005 2.08740 A33 2.09447 -0.00001 -0.00007 0.00000 -0.00006 2.09441 A34 2.09368 0.00000 0.00003 0.00000 0.00003 2.09371 A35 2.09293 0.00000 -0.00002 0.00001 -0.00001 2.09292 A36 2.09650 0.00000 -0.00001 -0.00001 -0.00002 2.09648 A37 2.09185 0.00000 -0.00002 -0.00001 -0.00003 2.09181 A38 2.09578 0.00000 0.00001 -0.00001 0.00000 2.09578 A39 2.09555 0.00000 0.00002 0.00002 0.00004 2.09559 A40 2.09692 0.00000 -0.00001 0.00000 0.00000 2.09691 A41 2.09481 0.00000 0.00004 0.00001 0.00005 2.09485 A42 2.09146 0.00000 -0.00004 -0.00001 -0.00004 2.09142 A43 2.09830 0.00001 0.00004 0.00001 0.00006 2.09836 A44 2.08847 0.00000 0.00007 -0.00001 0.00006 2.08853 A45 2.09641 -0.00001 -0.00011 0.00000 -0.00011 2.09629 A46 1.82178 0.00002 -0.00006 0.00011 0.00005 1.82184 D1 -1.23243 0.00000 0.00011 -0.00010 0.00001 -1.23242 D2 1.88209 0.00000 0.00001 -0.00012 -0.00012 1.88197 D3 0.85529 0.00000 0.00026 -0.00012 0.00014 0.85543 D4 -2.31338 0.00000 0.00015 -0.00014 0.00001 -2.31336 D5 2.92579 0.00000 0.00011 -0.00020 -0.00009 2.92571 D6 -0.24288 0.00000 0.00001 -0.00022 -0.00021 -0.24309 D7 2.28918 0.00000 0.00043 -0.00005 0.00038 2.28957 D8 -0.91172 -0.00001 0.00024 -0.00010 0.00014 -0.91158 D9 0.20329 0.00000 0.00023 -0.00004 0.00019 0.20348 D10 -2.99761 -0.00001 0.00003 -0.00009 -0.00006 -2.99766 D11 -1.89116 0.00001 0.00053 -0.00003 0.00050 -1.89066 D12 1.19112 0.00001 0.00033 -0.00008 0.00025 1.19137 D13 0.21910 0.00000 0.00062 0.00045 0.00107 0.22017 D14 -1.87843 0.00000 0.00053 0.00046 0.00099 -1.87744 D15 2.29933 0.00001 0.00068 0.00042 0.00111 2.30044 D16 -3.09635 0.00000 -0.00061 0.00000 -0.00061 -3.09695 D17 0.01507 0.00000 -0.00058 0.00003 -0.00055 0.01453 D18 0.07336 0.00000 -0.00050 0.00002 -0.00047 0.07288 D19 -3.09841 0.00000 -0.00047 0.00005 -0.00041 -3.09882 D20 3.12041 0.00000 0.00001 0.00004 0.00005 3.12046 D21 -0.02462 0.00000 0.00006 0.00004 0.00009 -0.02453 D22 0.00816 0.00000 -0.00002 0.00001 -0.00001 0.00816 D23 -3.13687 0.00000 0.00003 0.00001 0.00004 -3.13683 D24 -3.12084 0.00000 0.00000 -0.00005 -0.00005 -3.12089 D25 0.05669 0.00000 0.00001 -0.00003 -0.00002 0.05667 D26 -0.01002 0.00000 0.00003 -0.00002 0.00001 -0.01000 D27 -3.11567 0.00000 0.00005 0.00000 0.00004 -3.11563 D28 -0.00642 0.00000 -0.00004 0.00001 -0.00004 -0.00645 D29 -3.14153 0.00000 -0.00008 0.00000 -0.00008 3.14157 D30 3.13871 0.00000 -0.00009 0.00001 -0.00008 3.13863 D31 0.00359 0.00000 -0.00013 0.00000 -0.00013 0.00347 D32 0.00653 0.00000 0.00008 -0.00001 0.00007 0.00660 D33 -3.14148 0.00000 0.00009 -0.00003 0.00006 -3.14142 D34 -3.14156 0.00000 0.00012 -0.00001 0.00011 -3.14144 D35 -0.00638 0.00000 0.00013 -0.00002 0.00010 -0.00627 D36 -0.00844 0.00000 -0.00006 0.00000 -0.00006 -0.00850 D37 3.13622 0.00000 0.00009 0.00000 0.00010 3.13632 D38 3.13956 0.00000 -0.00007 0.00002 -0.00005 3.13951 D39 0.00104 0.00000 0.00009 0.00002 0.00011 0.00115 D40 0.01019 0.00000 0.00001 0.00001 0.00002 0.01021 D41 3.11629 0.00000 -0.00001 -0.00001 -0.00001 3.11628 D42 -3.13446 0.00000 -0.00015 0.00001 -0.00014 -3.13460 D43 -0.02836 0.00000 -0.00016 -0.00001 -0.00017 -0.02853 D44 3.10495 0.00000 -0.00019 0.00006 -0.00013 3.10482 D45 -0.02651 -0.00001 -0.00041 -0.00008 -0.00048 -0.02699 D46 0.02268 0.00000 0.00000 0.00011 0.00011 0.02279 D47 -3.10878 0.00000 -0.00022 -0.00002 -0.00024 -3.10902 D48 -3.10445 0.00000 0.00013 -0.00005 0.00008 -3.10437 D49 0.03395 0.00000 0.00029 0.00008 0.00037 0.03432 D50 -0.02114 0.00000 -0.00006 -0.00010 -0.00016 -0.02130 D51 3.11725 0.00000 0.00011 0.00003 0.00013 3.11738 D52 -0.01136 0.00000 -0.00008 -0.00013 -0.00022 -0.01158 D53 -3.13981 0.00001 0.00017 0.00007 0.00024 -3.13957 D54 3.12006 0.00000 0.00014 0.00000 0.00014 3.12019 D55 -0.00839 0.00001 0.00039 0.00020 0.00059 -0.00780 D56 -0.00166 0.00001 0.00022 0.00015 0.00036 -0.00130 D57 -3.14078 0.00000 0.00012 -0.00004 0.00007 -3.14071 D58 3.12676 0.00000 -0.00004 -0.00005 -0.00009 3.12667 D59 -0.01236 -0.00001 -0.00014 -0.00024 -0.00038 -0.01274 D60 0.00315 -0.00001 -0.00027 -0.00014 -0.00041 0.00274 D61 -3.13511 0.00000 -0.00023 0.00002 -0.00021 -3.13532 D62 -3.14091 0.00000 -0.00017 0.00005 -0.00012 -3.14103 D63 0.00401 0.00000 -0.00013 0.00021 0.00008 0.00409 D64 0.00833 0.00001 0.00020 0.00012 0.00031 0.00864 D65 -3.13005 0.00000 0.00003 -0.00001 0.00002 -3.13003 D66 -3.13658 0.00000 0.00016 -0.00005 0.00011 -3.13647 D67 0.00822 0.00000 -0.00001 -0.00017 -0.00018 0.00804 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-3.860388D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172713 -0.306599 -0.171555 2 6 0 -0.203330 -0.479723 1.350392 3 6 0 0.966917 -0.112766 2.186394 4 6 0 0.884261 -0.350939 3.567026 5 6 0 1.963187 -0.048587 4.392863 6 6 0 3.134998 0.485943 3.848517 7 6 0 3.219482 0.723987 2.474877 8 6 0 2.143735 0.421690 1.640318 9 1 0 2.215359 0.634164 0.578522 10 1 0 4.128129 1.144138 2.050839 11 1 0 3.977608 0.721793 4.494181 12 1 0 1.895363 -0.234496 5.461928 13 1 0 -0.034145 -0.769362 3.969219 14 8 0 -1.247654 -0.907695 1.856844 15 6 0 -0.207456 1.173579 -0.494666 16 6 0 0.699230 1.737625 -1.397718 17 6 0 0.625887 3.095055 -1.717879 18 6 0 -0.365853 3.893879 -1.145437 19 6 0 -1.284079 3.331301 -0.253921 20 6 0 -1.208976 1.976443 0.066397 21 1 0 -1.930878 1.536628 0.752338 22 1 0 -2.061292 3.949615 0.189098 23 1 0 -0.425236 4.950721 -1.393964 24 1 0 1.333806 3.525115 -2.422587 25 1 0 1.460343 1.109399 -1.859292 26 1 0 0.751165 -0.748667 -0.570619 27 8 0 -1.276199 -0.984216 -0.741221 28 1 0 -1.853995 -1.195377 0.023660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532067 0.000000 3 C 2.626071 1.484262 0.000000 4 C 3.885376 2.472429 1.403461 0.000000 5 C 5.046043 3.759827 2.421813 1.391942 0.000000 6 C 5.265933 4.279903 2.796727 2.417731 1.398276 7 C 4.424104 3.798556 2.420212 2.793119 2.419466 8 C 3.029722 2.530873 1.403119 2.428052 2.798261 9 H 2.674048 2.772468 2.168355 3.416637 3.883161 10 H 5.053802 4.678577 3.404621 3.880304 3.405091 11 H 6.328652 5.367242 3.884151 3.402817 2.159084 12 H 6.001522 4.622702 3.406751 2.150939 1.087227 13 H 4.168856 2.640222 2.147489 1.086419 2.165254 14 O 2.373018 1.237039 2.375887 2.789222 4.180784 15 C 1.515432 2.477431 3.197173 4.473628 5.485738 16 C 2.538230 3.644633 4.042457 5.389343 6.190231 17 C 3.821012 4.783401 5.064560 6.314417 7.000859 18 C 4.316221 5.038251 5.378716 6.464408 7.186114 19 C 3.804764 4.273844 4.783693 5.732384 6.600074 20 C 2.518480 2.948342 3.686963 4.696036 5.734254 21 H 2.709650 2.721720 3.629632 4.405722 5.561480 22 H 4.670349 4.941625 5.446300 6.211396 7.060714 23 H 5.403468 6.088551 6.355782 7.377927 8.011555 24 H 4.692417 5.712869 5.883153 7.148520 7.721257 25 H 2.742331 3.949074 4.254965 5.648839 6.378340 26 H 1.099194 2.161868 2.837612 4.158847 5.157060 27 O 1.414697 2.404248 3.789713 4.861031 6.142300 28 H 1.911738 2.235413 3.715778 4.557035 5.914046 6 7 8 9 10 6 C 0.000000 7 C 1.396671 0.000000 8 C 2.421337 1.394670 0.000000 9 H 3.400085 2.147673 1.085213 0.000000 10 H 2.156659 1.087186 2.151343 2.467080 0.000000 11 H 1.087427 2.156930 3.405537 4.294833 2.484140 12 H 2.158430 3.405063 3.885483 4.970375 4.303650 13 H 3.410839 3.879335 3.403755 4.304298 4.966507 14 O 5.011648 4.795795 3.649064 4.000486 5.757316 15 C 5.523412 4.556778 3.263678 2.704206 5.027700 16 C 5.917994 4.730341 3.612193 2.724297 4.899196 17 C 6.639870 5.470641 4.552827 3.722346 5.502274 18 C 6.986384 6.000793 5.110241 4.501159 6.162235 19 C 6.667406 5.875925 4.878923 4.495951 6.275954 20 C 5.949465 5.194292 4.016859 3.713496 5.754601 21 H 6.029375 5.491241 4.316719 4.246873 6.209003 22 H 7.238080 6.596669 5.677548 5.425275 7.045972 23 H 7.751975 6.790963 6.026492 5.431032 6.862207 24 H 7.197750 5.948718 5.176333 4.259270 5.786954 25 H 5.980991 4.693414 3.631423 2.595926 4.733647 26 H 5.170656 4.187643 2.863081 2.318752 4.675323 27 O 6.533431 5.785534 4.398210 4.068397 6.444553 28 H 6.507412 5.952528 4.605468 4.496079 6.735621 11 12 13 14 15 11 H 0.000000 12 H 2.487322 0.000000 13 H 4.311993 2.497451 0.000000 14 O 6.075700 4.829946 2.440055 0.000000 15 C 6.527439 6.471904 4.871481 3.308068 0.000000 16 C 6.818661 7.237039 5.968822 4.623878 1.398474 17 C 7.446885 8.015430 6.907420 5.684259 2.425444 18 C 7.793143 8.112574 6.929326 5.731176 2.801540 19 C 7.552440 7.449476 6.017698 4.735582 2.423394 20 C 6.933979 6.605825 4.914438 3.394915 1.400866 21 H 7.040990 6.321174 4.389022 2.767931 2.158010 22 H 8.088317 7.807985 6.377099 5.199696 3.407436 23 H 8.481693 8.903646 7.850863 6.750197 3.888826 24 H 7.917700 8.753033 7.821062 6.680364 3.409118 25 H 6.844960 7.456243 6.303553 5.021113 2.155893 26 H 6.182587 6.161590 4.607306 3.148514 2.149361 27 O 7.610676 7.007135 4.876178 2.599349 2.420554 28 H 7.593990 6.675008 4.365866 1.952172 2.931161 16 17 18 19 20 16 C 0.000000 17 C 1.396603 0.000000 18 C 2.418156 1.396193 0.000000 19 C 2.789550 2.418048 1.398012 0.000000 20 C 2.417006 2.793144 2.419909 1.394232 0.000000 21 H 3.403029 3.881715 3.406976 2.156793 1.088620 22 H 3.877031 3.404081 2.158381 1.087492 2.152883 23 H 3.404178 2.157145 1.087294 2.158665 3.404884 24 H 2.155960 1.087526 2.157762 3.404996 3.880614 25 H 1.089501 2.158506 3.405571 3.878907 3.403720 26 H 2.620771 4.013241 4.809509 4.570411 3.416748 27 O 3.426621 4.605675 4.978748 4.342949 3.069571 28 H 4.140263 5.252673 5.429722 4.570850 3.237023 21 22 23 24 25 21 H 0.000000 22 H 2.481280 0.000000 23 H 4.304603 2.486963 0.000000 24 H 4.969143 4.304392 2.486894 0.000000 25 H 4.301571 4.966351 4.304381 2.483747 0.000000 26 H 3.763793 5.528195 5.877486 4.694089 2.369814 27 O 3.002329 5.081786 6.031061 5.474777 3.622426 28 H 2.828557 5.151823 6.467267 6.199132 4.454474 26 27 28 26 H 0.000000 27 O 2.048119 0.000000 28 H 2.709165 0.981570 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 -0.676052 1.270179 0.927564 2 6 0 0.587079 1.396089 0.069731 3 6 0 1.606407 0.317484 0.044954 4 6 0 2.762681 0.528442 -0.722009 5 6 0 3.761322 -0.440485 -0.759412 6 6 0 3.619006 -1.623119 -0.027088 7 6 0 2.469118 -1.835330 0.736727 8 6 0 1.464959 -0.868489 0.781299 9 1 0 0.566763 -1.057643 1.360222 10 1 0 2.354814 -2.756482 1.302756 11 1 0 4.399595 -2.379630 -0.056584 12 1 0 4.655611 -0.273441 -1.354733 13 1 0 2.854689 1.455300 -1.281273 14 8 0 0.710135 2.414383 -0.621790 15 6 0 -1.577654 0.216727 0.316101 16 6 0 -2.132728 -0.801479 1.097690 17 6 0 -2.996664 -1.738925 0.527331 18 6 0 -3.321256 -1.654003 -0.827949 19 6 0 -2.781003 -0.628831 -1.609989 20 6 0 -1.917266 0.305532 -1.040071 21 1 0 -1.505405 1.109912 -1.647061 22 1 0 -3.036516 -0.556562 -2.664564 23 1 0 -3.994303 -2.382316 -1.273790 24 1 0 -3.425351 -2.526369 1.142857 25 1 0 -1.894739 -0.855255 2.159519 26 1 0 -0.396379 0.968398 1.946847 27 8 0 -1.323085 2.526495 0.993778 28 1 0 -0.882881 3.064314 0.300632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8285755 0.3845352 0.3147003 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 1013.5487296192 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-13362/200538/Gau-25411.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000005 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.862663928 A.U. after 8 cycles NFock= 8 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 **** Warning!!: The largest alpha MO coefficient is 0.10051886D+02 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 55138182 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 = 0.1058535112D+00 E2= -0.2898571652D+00 alpha-beta T2 = 0.5401627109D+00 E2= -0.1551763398D+01 beta-beta T2 = 0.1058535112D+00 E2= -0.2898571652D+00 ANorm= 0.1323582160D+01 E2 = -0.2131477729D+01 EUMP2 = -0.68899414165721D+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=3.62D-03 Max=7.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.72D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.42D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.22D-11 Max=9.34D-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 -0.000001937 0.000000476 -0.000001182 2 6 -0.000002302 -0.000000388 -0.000003824 3 6 0.000001368 0.000001506 0.000001744 4 6 -0.000000559 -0.000000798 0.000001515 5 6 -0.000001825 0.000000616 0.000000739 6 6 0.000002166 -0.000000957 -0.000000188 7 6 0.000000417 0.000001485 -0.000000380 8 6 0.000001026 -0.000001709 -0.000001549 9 1 -0.000000531 0.000000910 -0.000000040 10 1 0.000000067 -0.000000689 0.000000512 11 1 -0.000000793 0.000000852 0.000000169 12 1 0.000000838 -0.000000241 -0.000000492 13 1 0.000000409 0.000000187 -0.000001194 14 8 -0.000002017 0.000000326 0.000000114 15 6 0.000009283 -0.000001906 0.000005970 16 6 -0.000010518 -0.000001905 -0.000009647 17 6 0.000013326 0.000002382 0.000011962 18 6 -0.000013471 -0.000003047 -0.000011710 19 6 0.000009330 0.000005874 0.000011351 20 6 -0.000009646 -0.000003119 -0.000006758 21 1 0.000001571 0.000000163 0.000002447 22 1 -0.000003088 -0.000002093 -0.000003806 23 1 0.000004701 0.000000857 0.000004699 24 1 -0.000004244 -0.000001653 -0.000004071 25 1 0.000003483 -0.000000872 0.000002756 26 1 -0.000000168 0.000001499 -0.000000003 27 8 0.000001026 -0.000000412 -0.000001088 28 1 0.000002091 0.000002656 0.000001952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013471 RMS 0.000004378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006930 RMS 0.000001549 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 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -5.47D-08 DEPred=-3.86D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.66D-03 DXMaxT set to 1.02D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00127 0.00329 0.00467 0.01552 0.01707 Eigenvalues --- 0.02163 0.02712 0.02739 0.02798 0.02799 Eigenvalues --- 0.02817 0.02826 0.02830 0.02841 0.02844 Eigenvalues --- 0.02848 0.02850 0.02854 0.02859 0.02860 Eigenvalues --- 0.02863 0.02927 0.03579 0.06902 0.07932 Eigenvalues --- 0.08263 0.15757 0.15815 0.15953 0.15990 Eigenvalues --- 0.15997 0.16000 0.16002 0.16011 0.16058 Eigenvalues --- 0.16150 0.17522 0.19103 0.20514 0.21983 Eigenvalues --- 0.22001 0.22004 0.22163 0.23417 0.23525 Eigenvalues --- 0.24449 0.25185 0.27926 0.30511 0.32162 Eigenvalues --- 0.32901 0.33139 0.33150 0.33154 0.33158 Eigenvalues --- 0.33182 0.33203 0.33280 0.33461 0.35303 Eigenvalues --- 0.36459 0.41028 0.45013 0.48864 0.50244 Eigenvalues --- 0.50396 0.50680 0.50784 0.55574 0.55851 Eigenvalues --- 0.56253 0.56388 0.56555 0.56640 0.56888 Eigenvalues --- 0.59876 0.61149 0.98530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.25221297D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19691 -0.15357 -0.10101 0.11667 -0.05899 Iteration 1 RMS(Cart)= 0.00008332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89519 0.00000 0.00000 0.00000 -0.00001 2.89518 R2 2.86375 -0.00001 0.00000 -0.00003 -0.00002 2.86373 R3 2.07718 0.00000 -0.00001 0.00000 0.00000 2.07717 R4 2.67339 0.00000 0.00003 -0.00001 0.00001 2.67340 R5 2.80485 0.00000 -0.00001 0.00001 -0.00001 2.80484 R6 2.33767 0.00000 0.00000 0.00000 0.00000 2.33767 R7 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R8 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R9 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R10 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R11 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R12 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R13 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R14 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R15 2.63554 0.00000 0.00000 0.00000 0.00000 2.63554 R16 2.05448 0.00000 0.00000 0.00000 0.00000 2.05449 R17 2.05075 0.00000 0.00000 0.00000 0.00000 2.05076 R18 2.64273 0.00000 0.00000 0.00000 0.00000 2.64274 R19 2.64725 0.00000 0.00000 0.00000 0.00000 2.64725 R20 2.63920 0.00000 -0.00001 0.00000 -0.00001 2.63919 R21 2.05886 0.00000 0.00000 0.00001 0.00001 2.05887 R22 2.63842 0.00000 0.00000 0.00000 0.00001 2.63843 R23 2.05513 0.00000 0.00000 0.00000 0.00000 2.05513 R24 2.64186 0.00000 -0.00001 0.00000 -0.00001 2.64185 R25 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R26 2.63472 0.00000 0.00001 0.00000 0.00000 2.63472 R27 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R28 2.05719 0.00000 0.00000 0.00000 0.00000 2.05720 R29 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A1 1.89834 0.00000 -0.00001 -0.00001 -0.00002 1.89833 A2 1.90922 0.00000 0.00003 0.00000 0.00003 1.90925 A3 1.90742 0.00000 -0.00001 0.00000 0.00000 1.90742 A4 1.91206 0.00000 0.00001 -0.00001 0.00001 1.91207 A5 1.94346 0.00000 0.00003 -0.00003 0.00000 1.94347 A6 1.89313 0.00000 -0.00006 0.00003 -0.00002 1.89311 A7 2.11277 0.00000 -0.00001 0.00000 -0.00001 2.11276 A8 2.05180 0.00000 0.00000 0.00000 0.00000 2.05179 A9 2.11829 0.00000 0.00001 0.00000 0.00001 2.11830 A10 2.05521 0.00000 0.00002 0.00000 0.00002 2.05523 A11 2.13677 0.00000 -0.00002 0.00000 -0.00001 2.13676 A12 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A13 2.09571 0.00000 0.00000 0.00000 0.00000 2.09570 A14 2.07068 0.00000 0.00000 -0.00001 0.00000 2.07068 A15 2.11679 0.00000 0.00000 0.00000 0.00001 2.11680 A16 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A17 2.09196 0.00000 0.00000 0.00000 0.00000 2.09196 A18 2.09490 0.00000 0.00000 0.00000 0.00000 2.09490 A19 2.09292 0.00000 0.00000 0.00000 0.00000 2.09293 A20 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A21 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A22 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A23 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A24 2.08867 0.00000 0.00000 0.00000 0.00001 2.08867 A25 2.09047 0.00000 0.00000 0.00000 0.00000 2.09048 A26 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A27 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A28 2.11386 0.00000 0.00001 -0.00001 0.00000 2.11386 A29 2.08378 0.00000 0.00000 -0.00001 0.00000 2.08378 A30 2.08402 0.00000 -0.00001 0.00001 0.00000 2.08402 A31 2.10134 0.00000 0.00000 -0.00001 0.00000 2.10134 A32 2.08740 0.00000 0.00000 0.00000 0.00000 2.08740 A33 2.09441 0.00000 -0.00001 0.00001 0.00000 2.09441 A34 2.09371 0.00000 0.00001 0.00000 0.00000 2.09371 A35 2.09292 0.00000 0.00000 0.00000 0.00000 2.09291 A36 2.09648 0.00000 0.00000 0.00000 0.00000 2.09647 A37 2.09181 0.00000 -0.00001 0.00001 0.00000 2.09182 A38 2.09578 0.00000 0.00000 -0.00001 -0.00001 2.09577 A39 2.09559 0.00000 0.00001 0.00000 0.00001 2.09560 A40 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A41 2.09485 0.00000 0.00001 0.00000 0.00001 2.09487 A42 2.09142 0.00000 -0.00001 0.00000 -0.00001 2.09141 A43 2.09836 0.00000 0.00001 -0.00001 0.00000 2.09836 A44 2.08853 0.00000 0.00001 0.00000 0.00001 2.08854 A45 2.09629 0.00000 -0.00002 0.00001 -0.00001 2.09628 A46 1.82184 -0.00001 0.00000 -0.00004 -0.00005 1.82179 D1 -1.23242 0.00000 -0.00005 -0.00006 -0.00011 -1.23253 D2 1.88197 0.00000 -0.00006 -0.00007 -0.00014 1.88183 D3 0.85543 0.00000 -0.00002 -0.00007 -0.00009 0.85534 D4 -2.31336 0.00000 -0.00004 -0.00008 -0.00012 -2.31348 D5 2.92571 0.00000 -0.00008 -0.00003 -0.00010 2.92560 D6 -0.24309 0.00000 -0.00009 -0.00004 -0.00013 -0.24322 D7 2.28957 0.00000 0.00002 0.00008 0.00010 2.28967 D8 -0.91158 0.00000 -0.00001 0.00001 0.00000 -0.91158 D9 0.20348 0.00000 -0.00002 0.00009 0.00007 0.20356 D10 -2.99766 0.00000 -0.00004 0.00002 -0.00003 -2.99769 D11 -1.89066 0.00000 0.00003 0.00007 0.00009 -1.89057 D12 1.19137 0.00000 0.00000 -0.00001 -0.00001 1.19137 D13 0.22017 0.00000 0.00021 0.00002 0.00023 0.22040 D14 -1.87744 0.00000 0.00020 0.00005 0.00025 -1.87719 D15 2.30044 0.00000 0.00020 0.00005 0.00025 2.30069 D16 -3.09695 0.00000 -0.00001 0.00008 0.00007 -3.09689 D17 0.01453 0.00000 0.00000 0.00007 0.00007 0.01460 D18 0.07288 0.00000 0.00000 0.00009 0.00009 0.07298 D19 -3.09882 0.00000 0.00002 0.00009 0.00010 -3.09872 D20 3.12046 0.00000 0.00001 0.00000 0.00001 3.12047 D21 -0.02453 0.00000 0.00002 0.00000 0.00001 -0.02451 D22 0.00816 0.00000 0.00000 0.00001 0.00001 0.00816 D23 -3.13683 0.00000 0.00001 0.00000 0.00001 -3.13682 D24 -3.12089 0.00000 -0.00002 0.00000 -0.00002 -3.12091 D25 0.05667 0.00000 -0.00001 0.00003 0.00002 0.05669 D26 -0.01000 0.00000 0.00000 -0.00001 -0.00001 -0.01001 D27 -3.11563 0.00000 0.00000 0.00003 0.00003 -3.11560 D28 -0.00645 0.00000 0.00000 -0.00001 -0.00001 -0.00646 D29 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D30 3.13863 0.00000 -0.00001 0.00000 -0.00001 3.13862 D31 0.00347 0.00000 -0.00001 0.00001 0.00000 0.00347 D32 0.00660 0.00000 0.00001 0.00001 0.00001 0.00661 D33 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D34 -3.14144 0.00000 0.00001 -0.00001 0.00001 -3.14143 D35 -0.00627 0.00000 0.00001 -0.00003 -0.00002 -0.00629 D36 -0.00850 0.00000 -0.00001 -0.00001 -0.00002 -0.00852 D37 3.13632 0.00000 0.00001 0.00000 0.00001 3.13633 D38 3.13951 0.00000 0.00000 0.00001 0.00001 3.13952 D39 0.00115 0.00000 0.00001 0.00001 0.00003 0.00118 D40 0.01021 0.00000 0.00001 0.00001 0.00002 0.01023 D41 3.11628 0.00000 0.00000 -0.00003 -0.00003 3.11626 D42 -3.13460 0.00000 -0.00001 0.00000 -0.00001 -3.13461 D43 -0.02853 0.00000 -0.00002 -0.00003 -0.00005 -0.02858 D44 3.10482 0.00000 0.00000 0.00003 0.00003 3.10485 D45 -0.02699 0.00000 -0.00006 -0.00009 -0.00015 -0.02715 D46 0.02279 0.00000 0.00002 0.00011 0.00013 0.02292 D47 -3.10902 0.00000 -0.00003 -0.00002 -0.00006 -3.10908 D48 -3.10437 0.00000 0.00000 -0.00002 -0.00003 -3.10440 D49 0.03432 0.00000 0.00005 0.00006 0.00012 0.03444 D50 -0.02130 0.00000 -0.00003 -0.00010 -0.00012 -0.02143 D51 3.11738 0.00000 0.00003 -0.00001 0.00002 3.11741 D52 -0.01158 0.00000 -0.00004 -0.00011 -0.00015 -0.01173 D53 -3.13957 0.00000 0.00004 0.00002 0.00006 -3.13951 D54 3.12019 0.00000 0.00002 0.00002 0.00003 3.12023 D55 -0.00780 0.00000 0.00010 0.00014 0.00024 -0.00756 D56 -0.00130 0.00000 0.00006 0.00010 0.00017 -0.00113 D57 -3.14071 0.00000 0.00000 -0.00004 -0.00003 -3.14074 D58 3.12667 0.00000 -0.00002 -0.00002 -0.00004 3.12663 D59 -0.01274 0.00000 -0.00008 -0.00016 -0.00024 -0.01298 D60 0.00274 0.00000 -0.00007 -0.00009 -0.00016 0.00258 D61 -3.13532 0.00000 -0.00003 0.00002 0.00000 -3.13533 D62 -3.14103 0.00000 -0.00001 0.00004 0.00004 -3.14099 D63 0.00409 0.00000 0.00004 0.00016 0.00020 0.00429 D64 0.00864 0.00000 0.00005 0.00009 0.00014 0.00879 D65 -3.13003 0.00000 0.00000 0.00000 0.00000 -3.13003 D66 -3.13647 0.00000 0.00001 -0.00003 -0.00002 -3.13649 D67 0.00804 0.00000 -0.00005 -0.00011 -0.00016 0.00788 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.975427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,27) 1.4147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R6 R(2,14) 1.237 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0872 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3985 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4009 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0895 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0875 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3942 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0886 -DE/DX = 0.0 ! ! R29 R(27,28) 0.9816 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7669 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.3905 -DE/DX = 0.0 ! ! A3 A(2,1,27) 109.2872 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.5531 -DE/DX = 0.0 ! ! A5 A(15,1,27) 111.3523 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.4682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.053 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.5593 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.3689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.755 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.428 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.7947 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0751 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6413 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2833 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1093 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8605 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0292 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9157 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.075 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0083 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3264 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0016 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6718 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7753 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7119 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.481 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.1154 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.3921 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.4055 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3978 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.599 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.0008 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9609 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.9153 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1192 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8521 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0794 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0684 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1442 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0263 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.8293 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2272 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6638 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.1088 -DE/DX = 0.0 ! ! A46 A(1,27,28) 104.3835 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -70.6124 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 107.8289 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 49.0126 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -132.546 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 167.6306 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -13.9281 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 131.1825 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -52.2298 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 11.6588 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -171.7535 -DE/DX = 0.0 ! ! D11 D(27,1,15,16) -108.3271 -DE/DX = 0.0 ! ! D12 D(27,1,15,20) 68.2606 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 12.6147 -DE/DX = 0.0 ! ! D14 D(15,1,27,28) -107.5692 -DE/DX = 0.0 ! ! D15 D(26,1,27,28) 131.8055 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -177.4424 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 0.8323 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 4.1759 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -177.5494 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7892 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.4054 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.4673 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.7273 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.8138 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 3.247 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.5731 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -178.5124 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.3698 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.9988 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.83 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.1987 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.378 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.99 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9913 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3593 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.487 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.6979 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8807 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0656 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.585 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 178.5498 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5993 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -1.6345 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.893 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.5466 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.3058 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.1338 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.8673 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.9663 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.2206 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.613 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.6633 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.8842 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 178.774 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4469 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0742 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9494 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.1451 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.7301 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1571 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.6408 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9677 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2343 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.4952 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.3377 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7065 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 0.4607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172713 -0.306599 -0.171555 2 6 0 -0.203330 -0.479723 1.350392 3 6 0 0.966917 -0.112766 2.186394 4 6 0 0.884261 -0.350939 3.567026 5 6 0 1.963187 -0.048587 4.392863 6 6 0 3.134998 0.485943 3.848517 7 6 0 3.219482 0.723987 2.474877 8 6 0 2.143735 0.421690 1.640318 9 1 0 2.215359 0.634164 0.578522 10 1 0 4.128129 1.144138 2.050839 11 1 0 3.977608 0.721793 4.494181 12 1 0 1.895363 -0.234496 5.461928 13 1 0 -0.034145 -0.769362 3.969219 14 8 0 -1.247654 -0.907695 1.856844 15 6 0 -0.207456 1.173579 -0.494666 16 6 0 0.699230 1.737625 -1.397718 17 6 0 0.625887 3.095055 -1.717879 18 6 0 -0.365853 3.893879 -1.145437 19 6 0 -1.284079 3.331301 -0.253921 20 6 0 -1.208976 1.976443 0.066397 21 1 0 -1.930878 1.536628 0.752338 22 1 0 -2.061292 3.949615 0.189098 23 1 0 -0.425236 4.950721 -1.393964 24 1 0 1.333806 3.525115 -2.422587 25 1 0 1.460343 1.109399 -1.859292 26 1 0 0.751165 -0.748667 -0.570619 27 8 0 -1.276199 -0.984216 -0.741221 28 1 0 -1.853995 -1.195377 0.023660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532067 0.000000 3 C 2.626071 1.484262 0.000000 4 C 3.885376 2.472429 1.403461 0.000000 5 C 5.046043 3.759827 2.421813 1.391942 0.000000 6 C 5.265933 4.279903 2.796727 2.417731 1.398276 7 C 4.424104 3.798556 2.420212 2.793119 2.419466 8 C 3.029722 2.530873 1.403119 2.428052 2.798261 9 H 2.674048 2.772468 2.168355 3.416637 3.883161 10 H 5.053802 4.678577 3.404621 3.880304 3.405091 11 H 6.328652 5.367242 3.884151 3.402817 2.159084 12 H 6.001522 4.622702 3.406751 2.150939 1.087227 13 H 4.168856 2.640222 2.147489 1.086419 2.165254 14 O 2.373018 1.237039 2.375887 2.789222 4.180784 15 C 1.515432 2.477431 3.197173 4.473628 5.485738 16 C 2.538230 3.644633 4.042457 5.389343 6.190231 17 C 3.821012 4.783401 5.064560 6.314417 7.000859 18 C 4.316221 5.038251 5.378716 6.464408 7.186114 19 C 3.804764 4.273844 4.783693 5.732384 6.600074 20 C 2.518480 2.948342 3.686963 4.696036 5.734254 21 H 2.709650 2.721720 3.629632 4.405722 5.561480 22 H 4.670349 4.941625 5.446300 6.211396 7.060714 23 H 5.403468 6.088551 6.355782 7.377927 8.011555 24 H 4.692417 5.712869 5.883153 7.148520 7.721257 25 H 2.742331 3.949074 4.254965 5.648839 6.378340 26 H 1.099194 2.161868 2.837612 4.158847 5.157060 27 O 1.414697 2.404248 3.789713 4.861031 6.142300 28 H 1.911738 2.235413 3.715778 4.557035 5.914046 6 7 8 9 10 6 C 0.000000 7 C 1.396671 0.000000 8 C 2.421337 1.394670 0.000000 9 H 3.400085 2.147673 1.085213 0.000000 10 H 2.156659 1.087186 2.151343 2.467080 0.000000 11 H 1.087427 2.156930 3.405537 4.294833 2.484140 12 H 2.158430 3.405063 3.885483 4.970375 4.303650 13 H 3.410839 3.879335 3.403755 4.304298 4.966507 14 O 5.011648 4.795795 3.649064 4.000486 5.757316 15 C 5.523412 4.556778 3.263678 2.704206 5.027700 16 C 5.917994 4.730341 3.612193 2.724297 4.899196 17 C 6.639870 5.470641 4.552827 3.722346 5.502274 18 C 6.986384 6.000793 5.110241 4.501159 6.162235 19 C 6.667406 5.875925 4.878923 4.495951 6.275954 20 C 5.949465 5.194292 4.016859 3.713496 5.754601 21 H 6.029375 5.491241 4.316719 4.246873 6.209003 22 H 7.238080 6.596669 5.677548 5.425275 7.045972 23 H 7.751975 6.790963 6.026492 5.431032 6.862207 24 H 7.197750 5.948718 5.176333 4.259270 5.786954 25 H 5.980991 4.693414 3.631423 2.595926 4.733647 26 H 5.170656 4.187643 2.863081 2.318752 4.675323 27 O 6.533431 5.785534 4.398210 4.068397 6.444553 28 H 6.507412 5.952528 4.605468 4.496079 6.735621 11 12 13 14 15 11 H 0.000000 12 H 2.487322 0.000000 13 H 4.311993 2.497451 0.000000 14 O 6.075700 4.829946 2.440055 0.000000 15 C 6.527439 6.471904 4.871481 3.308068 0.000000 16 C 6.818661 7.237039 5.968822 4.623878 1.398474 17 C 7.446885 8.015430 6.907420 5.684259 2.425444 18 C 7.793143 8.112574 6.929326 5.731176 2.801540 19 C 7.552440 7.449476 6.017698 4.735582 2.423394 20 C 6.933979 6.605825 4.914438 3.394915 1.400866 21 H 7.040990 6.321174 4.389022 2.767931 2.158010 22 H 8.088317 7.807985 6.377099 5.199696 3.407436 23 H 8.481693 8.903646 7.850863 6.750197 3.888826 24 H 7.917700 8.753033 7.821062 6.680364 3.409118 25 H 6.844960 7.456243 6.303553 5.021113 2.155893 26 H 6.182587 6.161590 4.607306 3.148514 2.149361 27 O 7.610676 7.007135 4.876178 2.599349 2.420554 28 H 7.593990 6.675008 4.365866 1.952172 2.931161 16 17 18 19 20 16 C 0.000000 17 C 1.396603 0.000000 18 C 2.418156 1.396193 0.000000 19 C 2.789550 2.418048 1.398012 0.000000 20 C 2.417006 2.793144 2.419909 1.394232 0.000000 21 H 3.403029 3.881715 3.406976 2.156793 1.088620 22 H 3.877031 3.404081 2.158381 1.087492 2.152883 23 H 3.404178 2.157145 1.087294 2.158665 3.404884 24 H 2.155960 1.087526 2.157762 3.404996 3.880614 25 H 1.089501 2.158506 3.405571 3.878907 3.403720 26 H 2.620771 4.013241 4.809509 4.570411 3.416748 27 O 3.426621 4.605675 4.978748 4.342949 3.069571 28 H 4.140263 5.252673 5.429722 4.570850 3.237023 21 22 23 24 25 21 H 0.000000 22 H 2.481280 0.000000 23 H 4.304603 2.486963 0.000000 24 H 4.969143 4.304392 2.486894 0.000000 25 H 4.301571 4.966351 4.304381 2.483747 0.000000 26 H 3.763793 5.528195 5.877486 4.694089 2.369814 27 O 3.002329 5.081786 6.031061 5.474777 3.622426 28 H 2.828557 5.151823 6.467267 6.199132 4.454474 26 27 28 26 H 0.000000 27 O 2.048119 0.000000 28 H 2.709165 0.981570 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 -0.676052 1.270179 0.927564 2 6 0 0.587079 1.396089 0.069731 3 6 0 1.606407 0.317484 0.044954 4 6 0 2.762681 0.528442 -0.722009 5 6 0 3.761322 -0.440485 -0.759412 6 6 0 3.619006 -1.623119 -0.027088 7 6 0 2.469118 -1.835330 0.736727 8 6 0 1.464959 -0.868489 0.781299 9 1 0 0.566763 -1.057643 1.360222 10 1 0 2.354814 -2.756482 1.302756 11 1 0 4.399595 -2.379630 -0.056584 12 1 0 4.655611 -0.273441 -1.354733 13 1 0 2.854689 1.455300 -1.281273 14 8 0 0.710135 2.414383 -0.621790 15 6 0 -1.577654 0.216727 0.316101 16 6 0 -2.132728 -0.801479 1.097690 17 6 0 -2.996664 -1.738925 0.527331 18 6 0 -3.321256 -1.654003 -0.827949 19 6 0 -2.781003 -0.628831 -1.609989 20 6 0 -1.917266 0.305532 -1.040071 21 1 0 -1.505405 1.109912 -1.647061 22 1 0 -3.036516 -0.556562 -2.664564 23 1 0 -3.994303 -2.382316 -1.273790 24 1 0 -3.425351 -2.526369 1.142857 25 1 0 -1.894739 -0.855255 2.159519 26 1 0 -0.396379 0.968398 1.946847 27 8 0 -1.323085 2.526495 0.993778 28 1 0 -0.882881 3.064314 0.300632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8285755 0.3845352 0.3147003 ********************************************************************** 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 -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 Alpha occ. eigenvalues -- -11.25993 -11.25735 -11.25531 -11.25119 -11.24948 Alpha occ. eigenvalues -- -11.24800 -11.24383 -11.24254 -11.24166 -11.24067 Alpha occ. eigenvalues -- -11.23947 -1.40264 -1.34564 -1.16868 -1.15549 Alpha occ. eigenvalues -- -1.06437 -1.03513 -1.02881 -1.01707 -0.95370 Alpha occ. eigenvalues -- -0.86909 -0.84049 -0.83300 -0.81030 -0.76540 Alpha occ. eigenvalues -- -0.73036 -0.70540 -0.69172 -0.66061 -0.65454 Alpha occ. eigenvalues -- -0.63816 -0.62718 -0.62070 -0.60351 -0.60153 Alpha occ. eigenvalues -- -0.58916 -0.57720 -0.54970 -0.53465 -0.51988 Alpha occ. eigenvalues -- -0.51400 -0.50771 -0.49939 -0.49882 -0.49269 Alpha occ. eigenvalues -- -0.44827 -0.42944 -0.35391 -0.34768 -0.33768 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.07019 0.12549 0.13464 0.13827 0.20126 Alpha virt. eigenvalues -- 0.22812 0.23741 0.25828 0.27845 0.28717 Alpha virt. eigenvalues -- 0.29878 0.30514 0.30863 0.32657 0.33215 Alpha virt. eigenvalues -- 0.34077 0.35079 0.35513 0.36177 0.40730 Alpha virt. eigenvalues -- 0.43395 0.43493 0.44320 0.46481 0.46939 Alpha virt. eigenvalues -- 0.47131 0.49751 0.50895 0.51835 0.53493 Alpha virt. eigenvalues -- 0.55014 0.59726 0.65269 0.69524 0.71242 Alpha virt. eigenvalues -- 0.72163 0.73114 0.74252 0.75407 0.76145 Alpha virt. eigenvalues -- 0.76620 0.77714 0.78648 0.79397 0.80318 Alpha virt. eigenvalues -- 0.80613 0.81448 0.82157 0.82483 0.82718 Alpha virt. eigenvalues -- 0.83231 0.83402 0.83757 0.86467 0.87238 Alpha virt. eigenvalues -- 0.87372 0.88832 0.90552 0.91380 0.93701 Alpha virt. eigenvalues -- 0.95105 0.97799 0.99987 1.01879 1.03485 Alpha virt. eigenvalues -- 1.05555 1.06967 1.08399 1.08644 1.09344 Alpha virt. eigenvalues -- 1.09955 1.10412 1.11095 1.11805 1.12612 Alpha virt. eigenvalues -- 1.12911 1.15382 1.15975 1.16631 1.18845 Alpha virt. eigenvalues -- 1.19658 1.20181 1.21617 1.22567 1.24452 Alpha virt. eigenvalues -- 1.27494 1.28181 1.28997 1.31376 1.32049 Alpha virt. eigenvalues -- 1.34497 1.35197 1.37880 1.38537 1.40447 Alpha virt. eigenvalues -- 1.41158 1.43159 1.44899 1.45781 1.48623 Alpha virt. eigenvalues -- 1.50355 1.53910 1.54835 1.58127 1.60913 Alpha virt. eigenvalues -- 1.62632 1.65006 1.67176 1.68614 1.69925 Alpha virt. eigenvalues -- 1.70698 1.71584 1.73296 1.74418 1.75431 Alpha virt. eigenvalues -- 1.75831 1.77165 1.78274 1.78725 1.81735 Alpha virt. eigenvalues -- 1.87122 1.91601 1.98828 2.01394 2.04411 Alpha virt. eigenvalues -- 2.05276 2.06833 2.08328 2.10033 2.11491 Alpha virt. eigenvalues -- 2.14693 2.14974 2.16360 2.17997 2.20754 Alpha virt. eigenvalues -- 2.22268 2.25222 2.25621 2.27949 2.29737 Alpha virt. eigenvalues -- 2.30200 2.32721 2.36472 2.37396 2.38590 Alpha virt. eigenvalues -- 2.39317 2.43726 2.44181 2.44594 2.45432 Alpha virt. eigenvalues -- 2.46452 2.47008 2.48349 2.50235 2.53642 Alpha virt. eigenvalues -- 2.58263 2.59471 2.61397 2.62099 2.63488 Alpha virt. eigenvalues -- 2.64816 2.66344 2.69433 2.71982 2.76876 Alpha virt. eigenvalues -- 2.82300 2.86831 2.88107 2.90155 2.92275 Alpha virt. eigenvalues -- 2.92652 2.94049 2.95153 2.98897 3.01223 Alpha virt. eigenvalues -- 3.01778 3.06930 3.08728 3.09016 3.10057 Alpha virt. eigenvalues -- 3.10481 3.11434 3.14514 3.20564 3.25249 Alpha virt. eigenvalues -- 3.29846 3.34127 3.36964 3.44331 3.53753 Alpha virt. eigenvalues -- 3.77979 3.78638 4.28271 4.47367 4.49773 Alpha virt. eigenvalues -- 4.51522 4.52626 4.54529 4.56520 4.60633 Alpha virt. eigenvalues -- 4.72994 4.75168 4.77539 4.81265 4.84998 Alpha virt. eigenvalues -- 4.99585 5.13283 5.14950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850280 0.355686 -0.094890 0.004537 0.000004 -0.000010 2 C 0.355686 4.515758 0.324600 -0.033511 0.002860 -0.000131 3 C -0.094890 0.324600 5.030530 0.529120 -0.042732 -0.029193 4 C 0.004537 -0.033511 0.529120 4.906003 0.530223 -0.042036 5 C 0.000004 0.002860 -0.042732 0.530223 4.932450 0.538970 6 C -0.000010 -0.000131 -0.029193 -0.042036 0.538970 4.878745 7 C -0.000033 0.002881 -0.034104 -0.033412 -0.042169 0.547063 8 C -0.000957 -0.028884 0.529613 -0.047304 -0.033788 -0.043855 9 H 0.000721 -0.003234 -0.030397 0.002439 0.000067 0.002273 10 H 0.000002 -0.000070 0.001604 0.000238 0.002316 -0.028587 11 H 0.000000 0.000004 0.000203 0.002194 -0.029088 0.380975 12 H 0.000001 -0.000078 0.001962 -0.028260 0.382654 -0.029730 13 H 0.000237 -0.004319 -0.025756 0.375138 -0.027710 0.002098 14 O -0.063641 0.509235 -0.079906 0.001400 0.000676 -0.000007 15 C 0.272203 -0.046472 0.008468 -0.000170 -0.000010 0.000005 16 C -0.034526 0.001217 0.000268 0.000013 -0.000001 0.000002 17 C 0.003115 -0.000126 -0.000013 0.000000 0.000000 0.000000 18 C 0.000033 0.000014 0.000010 0.000000 0.000000 0.000000 19 C 0.002371 0.000123 -0.000126 -0.000005 0.000000 0.000000 20 C -0.038359 -0.007985 0.000670 -0.000148 0.000001 0.000001 21 H -0.002105 0.002928 0.000027 -0.000017 0.000000 0.000000 22 H -0.000090 -0.000007 -0.000001 0.000000 0.000000 0.000000 23 H 0.000005 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 -0.002745 0.000071 0.000035 0.000000 0.000000 0.000000 26 H 0.425643 -0.047048 0.003132 -0.000243 -0.000010 0.000002 27 O 0.259118 -0.031977 0.003563 -0.000024 0.000000 0.000000 28 H -0.036420 -0.013482 0.002044 -0.000068 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000033 -0.000957 0.000721 0.000002 0.000000 0.000001 2 C 0.002881 -0.028884 -0.003234 -0.000070 0.000004 -0.000078 3 C -0.034104 0.529613 -0.030397 0.001604 0.000203 0.001962 4 C -0.033412 -0.047304 0.002439 0.000238 0.002194 -0.028260 5 C -0.042169 -0.033788 0.000067 0.002316 -0.029088 0.382654 6 C 0.547063 -0.043855 0.002273 -0.028587 0.380975 -0.029730 7 C 4.907923 0.540598 -0.024712 0.382708 -0.029068 0.002379 8 C 0.540598 4.928829 0.370305 -0.028664 0.002518 0.000183 9 H -0.024712 0.370305 0.445899 -0.001064 -0.000096 0.000009 10 H 0.382708 -0.028664 -0.001064 0.461214 -0.001319 -0.000098 11 H -0.029068 0.002518 -0.000096 -0.001319 0.459347 -0.001329 12 H 0.002379 0.000183 0.000009 -0.000098 -0.001329 0.460132 13 H 0.000024 0.002619 -0.000088 0.000009 -0.000084 -0.001046 14 O -0.000044 0.002302 0.000021 0.000000 0.000000 0.000000 15 C -0.000049 -0.005145 0.001679 -0.000004 0.000000 0.000000 16 C 0.000021 -0.004417 0.005072 -0.000008 0.000000 0.000000 17 C -0.000002 -0.000170 0.000212 0.000000 0.000000 0.000000 18 C 0.000000 0.000040 -0.000032 0.000000 0.000000 0.000000 19 C 0.000001 -0.000012 -0.000091 0.000000 0.000000 0.000000 20 C 0.000007 -0.000055 -0.000087 0.000000 0.000000 0.000000 21 H 0.000002 -0.000068 -0.000004 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 -0.000005 -0.000199 0.000368 0.000000 0.000000 0.000000 26 H 0.000025 -0.000798 -0.000012 -0.000002 0.000000 0.000000 27 O -0.000001 -0.000065 0.000047 0.000000 0.000000 0.000000 28 H 0.000000 -0.000059 -0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000237 -0.063641 0.272203 -0.034526 0.003115 0.000033 2 C -0.004319 0.509235 -0.046472 0.001217 -0.000126 0.000014 3 C -0.025756 -0.079906 0.008468 0.000268 -0.000013 0.000010 4 C 0.375138 0.001400 -0.000170 0.000013 0.000000 0.000000 5 C -0.027710 0.000676 -0.000010 -0.000001 0.000000 0.000000 6 C 0.002098 -0.000007 0.000005 0.000002 0.000000 0.000000 7 C 0.000024 -0.000044 -0.000049 0.000021 -0.000002 0.000000 8 C 0.002619 0.002302 -0.005145 -0.004417 -0.000170 0.000040 9 H -0.000088 0.000021 0.001679 0.005072 0.000212 -0.000032 10 H 0.000009 0.000000 -0.000004 -0.000008 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001046 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.414408 0.008427 -0.000010 0.000000 0.000000 0.000000 14 O 0.008427 8.219400 -0.006560 -0.000069 0.000001 0.000000 15 C -0.000010 -0.006560 4.998078 0.567386 -0.038177 -0.032525 16 C 0.000000 -0.000069 0.567386 4.924371 0.536868 -0.042343 17 C 0.000000 0.000001 -0.038177 0.536868 4.896615 0.550134 18 C 0.000000 0.000000 -0.032525 -0.042343 0.550134 4.896430 19 C 0.000000 0.000115 -0.038341 -0.037095 -0.040586 0.545183 20 C -0.000005 0.001232 0.515530 -0.041190 -0.035686 -0.043904 21 H 0.000004 0.004611 -0.033314 0.002309 0.000140 0.002152 22 H 0.000000 0.000000 0.001933 0.000209 0.002440 -0.029509 23 H 0.000000 0.000000 0.000177 0.002521 -0.030242 0.381997 24 H 0.000000 0.000000 0.002297 -0.029738 0.381512 -0.029504 25 H 0.000000 -0.000001 -0.034236 0.380136 -0.027209 0.002385 26 H -0.000008 0.002040 -0.072099 -0.004356 0.000377 -0.000048 27 O 0.000002 -0.017924 -0.075398 -0.001234 0.000024 -0.000010 28 H -0.000009 0.032437 0.001889 -0.000155 0.000003 0.000000 19 20 21 22 23 24 1 C 0.002371 -0.038359 -0.002105 -0.000090 0.000005 -0.000089 2 C 0.000123 -0.007985 0.002928 -0.000007 0.000000 0.000001 3 C -0.000126 0.000670 0.000027 -0.000001 0.000000 0.000000 4 C -0.000005 -0.000148 -0.000017 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000001 0.000007 0.000002 0.000000 0.000000 0.000000 8 C -0.000012 -0.000055 -0.000068 0.000000 0.000000 -0.000002 9 H -0.000091 -0.000087 -0.000004 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 -0.000005 0.000004 0.000000 0.000000 0.000000 14 O 0.000115 0.001232 0.004611 0.000000 0.000000 0.000000 15 C -0.038341 0.515530 -0.033314 0.001933 0.000177 0.002297 16 C -0.037095 -0.041190 0.002309 0.000209 0.002521 -0.029738 17 C -0.040586 -0.035686 0.000140 0.002440 -0.030242 0.381512 18 C 0.545183 -0.043904 0.002152 -0.029509 0.381997 -0.029504 19 C 4.896465 0.536222 -0.022988 0.382148 -0.029820 0.002407 20 C 0.536222 4.957330 0.373951 -0.029500 0.002564 0.000180 21 H -0.022988 0.373951 0.443883 -0.001083 -0.000097 0.000009 22 H 0.382148 -0.029500 -0.001083 0.467076 -0.001424 -0.000102 23 H -0.029820 0.002564 -0.000097 -0.001424 0.470509 -0.001455 24 H 0.002407 0.000180 0.000009 -0.000102 -0.001455 0.470652 25 H 0.000102 0.002545 -0.000104 0.000009 -0.000102 -0.001405 26 H 0.000065 0.005833 0.000077 0.000002 0.000000 -0.000002 27 O 0.000358 0.007280 0.000728 0.000001 0.000000 0.000001 28 H 0.000030 0.001141 0.000193 -0.000001 0.000000 0.000000 25 26 27 28 1 C -0.002745 0.425643 0.259118 -0.036420 2 C 0.000071 -0.047048 -0.031977 -0.013482 3 C 0.000035 0.003132 0.003563 0.002044 4 C 0.000000 -0.000243 -0.000024 -0.000068 5 C 0.000000 -0.000010 0.000000 -0.000001 6 C 0.000000 0.000002 0.000000 0.000000 7 C -0.000005 0.000025 -0.000001 0.000000 8 C -0.000199 -0.000798 -0.000065 -0.000059 9 H 0.000368 -0.000012 0.000047 -0.000004 10 H 0.000000 -0.000002 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 -0.000008 0.000002 -0.000009 14 O -0.000001 0.002040 -0.017924 0.032437 15 C -0.034236 -0.072099 -0.075398 0.001889 16 C 0.380136 -0.004356 -0.001234 -0.000155 17 C -0.027209 0.000377 0.000024 0.000003 18 C 0.002385 -0.000048 -0.000010 0.000000 19 C 0.000102 0.000065 0.000358 0.000030 20 C 0.002545 0.005833 0.007280 0.001141 21 H -0.000104 0.000077 0.000728 0.000193 22 H 0.000009 0.000002 0.000001 -0.000001 23 H -0.000102 0.000000 0.000000 0.000000 24 H -0.001405 -0.000002 0.000001 0.000000 25 H 0.474810 0.002006 0.000059 -0.000003 26 H 0.002006 0.529800 -0.038037 0.004267 27 O 0.000059 -0.038037 8.401541 0.251954 28 H -0.000003 0.004267 0.251954 0.276994 Mulliken charges: 1 1 C 0.099909 2 C 0.501946 3 C -0.098728 4 C -0.166108 5 C -0.214713 6 C -0.176584 7 C -0.220033 8 C -0.182563 9 H 0.230707 10 H 0.211725 11 H 0.215742 12 H 0.213221 13 H 0.256068 14 O -0.613747 15 C 0.012866 16 C -0.225260 17 C -0.199228 18 C -0.200503 19 C -0.196528 20 C -0.207570 21 H 0.228765 22 H 0.207899 23 H 0.205368 24 H 0.205236 25 H 0.203481 26 H 0.189394 27 O -0.760008 28 H 0.479246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289303 2 C 0.501946 3 C -0.098728 4 C 0.089960 5 C -0.001492 6 C 0.039158 7 C -0.008308 8 C 0.048144 14 O -0.613747 15 C 0.012866 16 C -0.021779 17 C 0.006008 18 C 0.004866 19 C 0.011371 20 C 0.021195 27 O -0.280762 Electronic spatial extent (au): = 3652.2698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7650 Y= -4.0408 Z= -0.0284 Tot= 4.4096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1847 YY= -96.2230 ZZ= -89.4441 XY= 2.8687 XZ= 1.9950 YZ= -4.9397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4326 YY= -5.6058 ZZ= 1.1732 XY= 2.8687 XZ= 1.9950 YZ= -4.9397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.8569 YYY= -9.2591 ZZZ= -1.8402 XYY= 3.8939 XXY= -35.8355 XXZ= -28.6166 XZZ= -11.1539 YZZ= -1.7778 YYZ= 1.8181 XYZ= 4.7726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.9731 YYYY= -1201.1935 ZZZZ= -510.1253 XXXY= 13.8196 XXXZ= -52.8425 YYYX= -13.5588 YYYZ= -32.2316 ZZZX= 7.4923 ZZZY= -11.4109 XXYY= -667.0239 XXZZ= -597.7746 YYZZ= -302.8661 XXYZ= -14.9852 YYXZ= 30.2567 ZZXY= 24.2556 N-N= 1.013548729619D+03 E-N=-3.631872246311D+03 KE= 6.852931379645D+02 B after Tr= -0.050193 0.105998 0.080110 Rot= 0.999843 0.005933 -0.013738 0.009468 Ang= 2.03 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 H,1,B25,2,A24,3,D23,0 O,1,B26,2,A25,3,D24,0 H,27,B27,1,A26,2,D25,0 Variables: B1=1.53206727 B2=1.48426211 B3=1.40346146 B4=1.39194241 B5=1.39827574 B6=1.39667089 B7=1.40311917 B8=1.08521251 B9=1.08718642 B10=1.08742739 B11=1.08722709 B12=1.08641914 B13=1.23703931 B14=1.51543179 B15=1.39847431 B16=1.39660269 B17=1.39619337 B18=1.39801151 B19=1.39423225 B20=1.08862026 B21=1.08749181 B22=1.08729357 B23=1.0875263 B24=1.08950073 B25=1.09919377 B26=1.4146968 B27=0.98157017 A1=121.0529531 A2=117.75499593 A3=120.07509663 A4=120.10926588 A5=119.91571914 A6=119.79467813 A7=120.71191758 A8=119.67183268 A9=120.07498909 A10=120.02917995 A11=121.28327463 A12=121.36885204 A13=108.76692484 A14=121.11544277 A15=120.39777735 A16=119.96093203 A17=119.85212955 A18=120.14416373 A19=120.10876878 A20=120.02626621 A21=120.07935169 A22=119.91525276 A23=119.59904835 A24=109.39047425 A25=109.28724377 A26=104.383458 D1=-177.44244026 D2=178.78924652 D3=-0.36980602 D4=0.37797472 D5=0.46730192 D6=-178.51238651 D7=-179.59926177 D8=-179.99004792 D9=-179.99128878 D10=179.83004863 D11=4.17591301 D12=-70.61240946 D13=131.18245372 D14=177.89302579 D15=-0.66334727 D16=-0.07420656 D17=0.15711662 D18=-179.33765247 D19=-179.64082044 D20=-179.94935271 D21=-179.88423185 D22=-1.54657772 D23=49.01262442 D24=167.63055585 D25=12.61469621 1\1\GINC-COMPUTE-0-2\FOpt\RMP2-FC\6-31G(d)\C14H12O2\ZDANOVSKAIA\17-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\S-Benzoin\\0,1\C, -0.1312481422,-0.3043947094,-0.1943394168\C,-0.1618648208,-0.477518965 ,1.3276069452\C,1.0083819757,-0.110562445,2.1636089559\C,0.9257259272, -0.3487350145,3.5442413745\C,2.0046514454,-0.0463826882,4.3700782108\C ,3.1764625049,0.4881466996,3.8257325202\C,3.2609470134,0.7261910906,2. 4520925311\C,2.185200116,0.4238938054,1.6175329709\H,2.2568233808,0.63 63679614,0.5557368361\H,4.1695941815,1.1463415538,2.0280545297\H,4.019 0725272,0.7239969162,4.471396019\H,1.9368274481,-0.2322922643,5.439143 351\H,0.0073202596,-0.767158486,3.94643458\O,-1.2061887853,-0.90549077 16,1.8340591566\C,-0.1659910139,1.175782766,-0.5174509733\C,0.74069513 05,1.7398290989,-1.4205026641\C,0.6673513596,3.0972592544,-1.740663786 9\C,-0.3243877926,3.8960832312,-1.1682219665\C,-1.242614448,3.33350470 85,-0.2767056174\C,-1.1675111708,1.9786469267,0.0436121053\H,-1.889412 6963,1.5388319137,0.7295530711\H,-2.0198274525,3.9518187095,0.16631376 53\H,-0.383770835,4.952925362,-1.4167489517\H,1.3752704528,3.527319115 5,-2.4453711918\H,1.5018082267,1.1116027907,-1.8820764886\H,0.79262952 8,-0.7464631142,-0.593403965\O,-1.2347342474,-0.9820121331,-0.76400605 16\H,-1.8125298659,-1.1931730743,0.0008751691\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-686.8626639\MP2=-688.9941417\RMSD=4.526e-09\RMSF=4.378 e-06\Dipole=1.1509597,0.7597049,0.6111134\PG=C01 [X(C14H12O2)]\\@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 5 hours 36 minutes 27.2 seconds. File lengths (MBytes): RWF= 8783 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 12:59:35 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-13362/200538/Gau-25411.chk" --------- S-Benzoin --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1727129757,-0.3065986153,-0.1715547493 C,0,-0.2033296542,-0.4797228709,1.3503916127 C,0,0.9669171423,-0.1127663508,2.1863936234 C,0,0.8842610937,-0.3509389203,3.567026042 C,0,1.9631866119,-0.0485865941,4.3928628782 C,0,3.1349976714,0.4859427938,3.8485171876 C,0,3.21948218,0.7239871848,2.4748771986 C,0,2.1437352825,0.4216898995,1.6403176384 H,0,2.2153585474,0.6341640555,0.5785215036 H,0,4.128129348,1.144137648,2.0508391972 H,0,3.9776076937,0.7217930104,4.4941806865 H,0,1.8953626146,-0.2344961701,5.4619280185 H,0,-0.0341445739,-0.7693623919,3.9692192475 O,0,-1.2476536187,-0.9076946774,1.856843824 C,0,-0.2074558473,1.1735788602,-0.4946663058 C,0,0.699230297,1.737625193,-1.3977179966 C,0,0.6258865261,3.0950553486,-1.7178791194 C,0,-0.3658526261,3.8938793253,-1.145437299 C,0,-1.2840792815,3.3313008026,-0.2539209499 C,0,-1.2089760043,1.9764430208,0.0663967728 H,0,-1.9308775298,1.5366280079,0.7523377386 H,0,-2.061292286,3.9496148037,0.1890984328 H,0,-0.4252356685,4.9507214562,-1.3939642842 H,0,1.3338056193,3.5251152097,-2.4225865243 H,0,1.4603433932,1.1093988849,-1.8592918211 H,0,0.7511646945,-0.74866702,-0.5706192976 O,0,-1.2761990809,-0.984216039,-0.7412213841 H,0,-1.8539946994,-1.1953769801,0.0236598366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5154 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0992 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.4147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4843 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.237 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4031 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3919 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3983 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3967 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3947 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3985 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3966 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0895 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3962 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0875 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.398 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3942 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0875 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0886 calculate D2E/DX2 analytically ! ! R29 R(27,28) 0.9816 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.7669 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 109.3905 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 109.2872 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.5531 calculate D2E/DX2 analytically ! ! A5 A(15,1,27) 111.3523 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 108.4682 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.053 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.5593 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.3689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.755 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.428 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.7947 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0751 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.6413 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.2833 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1093 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.8605 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0292 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9157 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.075 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0083 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.3264 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0016 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.6718 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.7753 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.7119 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.481 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 121.1154 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 119.3921 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.4055 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.3978 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.599 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 120.0008 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9609 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.9153 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1192 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.8521 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.0794 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0684 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1442 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0263 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.8293 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.2272 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6638 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.1088 calculate D2E/DX2 analytically ! ! A46 A(1,27,28) 104.3835 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -70.6124 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 107.8289 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 49.0126 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -132.546 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 167.6306 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,14) -13.9281 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 131.1825 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -52.2298 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 11.6588 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -171.7535 calculate D2E/DX2 analytically ! ! D11 D(27,1,15,16) -108.3271 calculate D2E/DX2 analytically ! ! D12 D(27,1,15,20) 68.2606 calculate D2E/DX2 analytically ! ! D13 D(2,1,27,28) 12.6147 calculate D2E/DX2 analytically ! ! D14 D(15,1,27,28) -107.5692 calculate D2E/DX2 analytically ! ! D15 D(26,1,27,28) 131.8055 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -177.4424 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 0.8323 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) 4.1759 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) -177.5494 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.7892 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.4054 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.4673 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.7273 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.8138 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 3.247 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.5731 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) -178.5124 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.3698 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 179.9988 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.83 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.1987 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.378 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.99 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) -179.9913 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.3593 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.487 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.6979 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.8807 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.0656 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.585 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 178.5498 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5993 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) -1.6345 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 177.893 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.5466 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 1.3058 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) -178.1338 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -177.8673 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 1.9663 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -1.2206 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 178.613 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.6633 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) -179.8842 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) 178.774 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) -0.4469 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.0742 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) -179.9494 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) 179.1451 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) -0.7301 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.1571 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.6408 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9677 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.2343 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.4952 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.3377 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.7065 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 0.4607 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 -0.172713 -0.306599 -0.171555 2 6 0 -0.203330 -0.479723 1.350392 3 6 0 0.966917 -0.112766 2.186394 4 6 0 0.884261 -0.350939 3.567026 5 6 0 1.963187 -0.048587 4.392863 6 6 0 3.134998 0.485943 3.848517 7 6 0 3.219482 0.723987 2.474877 8 6 0 2.143735 0.421690 1.640318 9 1 0 2.215359 0.634164 0.578522 10 1 0 4.128129 1.144138 2.050839 11 1 0 3.977608 0.721793 4.494181 12 1 0 1.895363 -0.234496 5.461928 13 1 0 -0.034145 -0.769362 3.969219 14 8 0 -1.247654 -0.907695 1.856844 15 6 0 -0.207456 1.173579 -0.494666 16 6 0 0.699230 1.737625 -1.397718 17 6 0 0.625887 3.095055 -1.717879 18 6 0 -0.365853 3.893879 -1.145437 19 6 0 -1.284079 3.331301 -0.253921 20 6 0 -1.208976 1.976443 0.066397 21 1 0 -1.930878 1.536628 0.752338 22 1 0 -2.061292 3.949615 0.189098 23 1 0 -0.425236 4.950721 -1.393964 24 1 0 1.333806 3.525115 -2.422587 25 1 0 1.460343 1.109399 -1.859292 26 1 0 0.751165 -0.748667 -0.570619 27 8 0 -1.276199 -0.984216 -0.741221 28 1 0 -1.853995 -1.195377 0.023660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532067 0.000000 3 C 2.626071 1.484262 0.000000 4 C 3.885376 2.472429 1.403461 0.000000 5 C 5.046043 3.759827 2.421813 1.391942 0.000000 6 C 5.265933 4.279903 2.796727 2.417731 1.398276 7 C 4.424104 3.798556 2.420212 2.793119 2.419466 8 C 3.029722 2.530873 1.403119 2.428052 2.798261 9 H 2.674048 2.772468 2.168355 3.416637 3.883161 10 H 5.053802 4.678577 3.404621 3.880304 3.405091 11 H 6.328652 5.367242 3.884151 3.402817 2.159084 12 H 6.001522 4.622702 3.406751 2.150939 1.087227 13 H 4.168856 2.640222 2.147489 1.086419 2.165254 14 O 2.373018 1.237039 2.375887 2.789222 4.180784 15 C 1.515432 2.477431 3.197173 4.473628 5.485738 16 C 2.538230 3.644633 4.042457 5.389343 6.190231 17 C 3.821012 4.783401 5.064560 6.314417 7.000859 18 C 4.316221 5.038251 5.378716 6.464408 7.186114 19 C 3.804764 4.273844 4.783693 5.732384 6.600074 20 C 2.518480 2.948342 3.686963 4.696036 5.734254 21 H 2.709650 2.721720 3.629632 4.405722 5.561480 22 H 4.670349 4.941625 5.446300 6.211396 7.060714 23 H 5.403468 6.088551 6.355782 7.377927 8.011555 24 H 4.692417 5.712869 5.883153 7.148520 7.721257 25 H 2.742331 3.949074 4.254965 5.648839 6.378340 26 H 1.099194 2.161868 2.837612 4.158847 5.157060 27 O 1.414697 2.404248 3.789713 4.861031 6.142300 28 H 1.911738 2.235413 3.715778 4.557035 5.914046 6 7 8 9 10 6 C 0.000000 7 C 1.396671 0.000000 8 C 2.421337 1.394670 0.000000 9 H 3.400085 2.147673 1.085213 0.000000 10 H 2.156659 1.087186 2.151343 2.467080 0.000000 11 H 1.087427 2.156930 3.405537 4.294833 2.484140 12 H 2.158430 3.405063 3.885483 4.970375 4.303650 13 H 3.410839 3.879335 3.403755 4.304298 4.966507 14 O 5.011648 4.795795 3.649064 4.000486 5.757316 15 C 5.523412 4.556778 3.263678 2.704206 5.027700 16 C 5.917994 4.730341 3.612193 2.724297 4.899196 17 C 6.639870 5.470641 4.552827 3.722346 5.502274 18 C 6.986384 6.000793 5.110241 4.501159 6.162235 19 C 6.667406 5.875925 4.878923 4.495951 6.275954 20 C 5.949465 5.194292 4.016859 3.713496 5.754601 21 H 6.029375 5.491241 4.316719 4.246873 6.209003 22 H 7.238080 6.596669 5.677548 5.425275 7.045972 23 H 7.751975 6.790963 6.026492 5.431032 6.862207 24 H 7.197750 5.948718 5.176333 4.259270 5.786954 25 H 5.980991 4.693414 3.631423 2.595926 4.733647 26 H 5.170656 4.187643 2.863081 2.318752 4.675323 27 O 6.533431 5.785534 4.398210 4.068397 6.444553 28 H 6.507412 5.952528 4.605468 4.496079 6.735621 11 12 13 14 15 11 H 0.000000 12 H 2.487322 0.000000 13 H 4.311993 2.497451 0.000000 14 O 6.075700 4.829946 2.440055 0.000000 15 C 6.527439 6.471904 4.871481 3.308068 0.000000 16 C 6.818661 7.237039 5.968822 4.623878 1.398474 17 C 7.446885 8.015430 6.907420 5.684259 2.425444 18 C 7.793143 8.112574 6.929326 5.731176 2.801540 19 C 7.552440 7.449476 6.017698 4.735582 2.423394 20 C 6.933979 6.605825 4.914438 3.394915 1.400866 21 H 7.040990 6.321174 4.389022 2.767931 2.158010 22 H 8.088317 7.807985 6.377099 5.199696 3.407436 23 H 8.481693 8.903646 7.850863 6.750197 3.888826 24 H 7.917700 8.753033 7.821062 6.680364 3.409118 25 H 6.844960 7.456243 6.303553 5.021113 2.155893 26 H 6.182587 6.161590 4.607306 3.148514 2.149361 27 O 7.610676 7.007135 4.876178 2.599349 2.420554 28 H 7.593990 6.675008 4.365866 1.952172 2.931161 16 17 18 19 20 16 C 0.000000 17 C 1.396603 0.000000 18 C 2.418156 1.396193 0.000000 19 C 2.789550 2.418048 1.398012 0.000000 20 C 2.417006 2.793144 2.419909 1.394232 0.000000 21 H 3.403029 3.881715 3.406976 2.156793 1.088620 22 H 3.877031 3.404081 2.158381 1.087492 2.152883 23 H 3.404178 2.157145 1.087294 2.158665 3.404884 24 H 2.155960 1.087526 2.157762 3.404996 3.880614 25 H 1.089501 2.158506 3.405571 3.878907 3.403720 26 H 2.620771 4.013241 4.809509 4.570411 3.416748 27 O 3.426621 4.605675 4.978748 4.342949 3.069571 28 H 4.140263 5.252673 5.429722 4.570850 3.237023 21 22 23 24 25 21 H 0.000000 22 H 2.481280 0.000000 23 H 4.304603 2.486963 0.000000 24 H 4.969143 4.304392 2.486894 0.000000 25 H 4.301571 4.966351 4.304381 2.483747 0.000000 26 H 3.763793 5.528195 5.877486 4.694089 2.369814 27 O 3.002329 5.081786 6.031061 5.474777 3.622426 28 H 2.828557 5.151823 6.467267 6.199132 4.454474 26 27 28 26 H 0.000000 27 O 2.048119 0.000000 28 H 2.709165 0.981570 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 -0.676052 1.270179 0.927564 2 6 0 0.587079 1.396089 0.069731 3 6 0 1.606407 0.317484 0.044954 4 6 0 2.762681 0.528442 -0.722009 5 6 0 3.761322 -0.440485 -0.759412 6 6 0 3.619006 -1.623119 -0.027088 7 6 0 2.469118 -1.835330 0.736727 8 6 0 1.464959 -0.868489 0.781299 9 1 0 0.566763 -1.057643 1.360222 10 1 0 2.354814 -2.756482 1.302756 11 1 0 4.399595 -2.379630 -0.056584 12 1 0 4.655611 -0.273441 -1.354733 13 1 0 2.854689 1.455300 -1.281273 14 8 0 0.710135 2.414383 -0.621790 15 6 0 -1.577654 0.216727 0.316101 16 6 0 -2.132728 -0.801479 1.097690 17 6 0 -2.996664 -1.738925 0.527331 18 6 0 -3.321256 -1.654003 -0.827949 19 6 0 -2.781003 -0.628831 -1.609989 20 6 0 -1.917266 0.305532 -1.040071 21 1 0 -1.505405 1.109912 -1.647061 22 1 0 -3.036516 -0.556562 -2.664564 23 1 0 -3.994303 -2.382316 -1.273790 24 1 0 -3.425351 -2.526369 1.142857 25 1 0 -1.894739 -0.855255 2.159519 26 1 0 -0.396379 0.968398 1.946847 27 8 0 -1.323085 2.526495 0.993778 28 1 0 -0.882881 3.064314 0.300632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8285755 0.3845352 0.3147003 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 1013.5487296192 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-13362/200538/Gau-25411.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) = -686.862663928 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 0.10051886D+02 Disk-based method using ON**2 memory for 40 occupieds at a time. Permanent disk used for amplitudes= 168829024 words. Estimated scratch disk usage= 1211169528 words. Actual scratch disk usage= 1197604600 words. GetIJB would need an additional 204794684 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 = 0.1058535115D+00 E2= -0.2898571660D+00 alpha-beta T2 = 0.5401627127D+00 E2= -0.1551763402D+01 beta-beta T2 = 0.1058535115D+00 E2= -0.2898571660D+00 ANorm= 0.1323582161D+01 E2 = -0.2131477735D+01 EUMP2 = -0.68899414166286D+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= 5.33D+01 3.55D+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= 2.55D+00 1.70D-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= 5.36D-02 2.46D-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= 6.30D-04 3.14D-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= 4.84D-06 2.37D-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= 2.95D-08 1.38D-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= 1.80D-10 9.30D-07. PrRfSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. 12 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 9.73D-13 5.94D-08. 3 vectors produced by pass 8 Test12= 1.34D-14 1.15D-09 XBig12= 5.38D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 603 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= 31884597 LASXX= 438711658 LTotXX= 438711658 LenRXX= 883396570 LTotAB= 444684912 MaxLAS= 443608704 LenRXY= 0 NonZer= 1322108228 LenScr= 2006717440 LnRSAI= 443608704 LnScr1= 677068800 LExtra= 0 Total= 4010791514 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 16907435 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 = 0.1058535115D+00 E2= -0.2898571660D+00 alpha-beta T2 = 0.5401627127D+00 E2= -0.1551763402D+01 beta-beta T2 = 0.1058535115D+00 E2= -0.2898571660D+00 ANorm= 0.1871827842D+01 E2 = -0.2131477735D+01 EUMP2 = -0.68899414166286D+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=3.62D-03 Max=7.62D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.47D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.87D-04 Max=1.25D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.40D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.49D-05 Max=2.78D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-05 Max=1.56D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.24D-05 Max=2.77D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.63D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.48D-06 Max=2.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.71D-07 Max=8.19D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.52D-08 Max=4.57D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.71D-09 Max=2.59D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-09 Max=8.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.72D-10 Max=2.14D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.81D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.42D-11 Max=2.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.22D-11 Max=9.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 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 -- -20.57056 -20.55522 -11.35057 -11.30062 -11.26187 Alpha occ. eigenvalues -- -11.25993 -11.25735 -11.25531 -11.25119 -11.24948 Alpha occ. eigenvalues -- -11.24800 -11.24383 -11.24254 -11.24166 -11.24067 Alpha occ. eigenvalues -- -11.23947 -1.40264 -1.34564 -1.16868 -1.15549 Alpha occ. eigenvalues -- -1.06437 -1.03513 -1.02881 -1.01707 -0.95370 Alpha occ. eigenvalues -- -0.86909 -0.84049 -0.83300 -0.81030 -0.76540 Alpha occ. eigenvalues -- -0.73036 -0.70540 -0.69172 -0.66061 -0.65454 Alpha occ. eigenvalues -- -0.63816 -0.62718 -0.62070 -0.60351 -0.60153 Alpha occ. eigenvalues -- -0.58916 -0.57720 -0.54970 -0.53465 -0.51988 Alpha occ. eigenvalues -- -0.51400 -0.50771 -0.49939 -0.49882 -0.49269 Alpha occ. eigenvalues -- -0.44827 -0.42944 -0.35391 -0.34768 -0.33768 Alpha occ. eigenvalues -- -0.32986 Alpha virt. eigenvalues -- 0.07019 0.12549 0.13464 0.13827 0.20126 Alpha virt. eigenvalues -- 0.22812 0.23741 0.25828 0.27845 0.28717 Alpha virt. eigenvalues -- 0.29878 0.30514 0.30863 0.32657 0.33215 Alpha virt. eigenvalues -- 0.34077 0.35079 0.35513 0.36177 0.40730 Alpha virt. eigenvalues -- 0.43395 0.43493 0.44320 0.46481 0.46939 Alpha virt. eigenvalues -- 0.47131 0.49751 0.50895 0.51835 0.53493 Alpha virt. eigenvalues -- 0.55014 0.59726 0.65269 0.69524 0.71242 Alpha virt. eigenvalues -- 0.72163 0.73114 0.74252 0.75407 0.76145 Alpha virt. eigenvalues -- 0.76620 0.77714 0.78648 0.79397 0.80318 Alpha virt. eigenvalues -- 0.80613 0.81448 0.82157 0.82483 0.82718 Alpha virt. eigenvalues -- 0.83231 0.83402 0.83757 0.86467 0.87238 Alpha virt. eigenvalues -- 0.87372 0.88832 0.90552 0.91380 0.93701 Alpha virt. eigenvalues -- 0.95105 0.97799 0.99987 1.01879 1.03485 Alpha virt. eigenvalues -- 1.05555 1.06967 1.08399 1.08644 1.09344 Alpha virt. eigenvalues -- 1.09955 1.10412 1.11095 1.11805 1.12612 Alpha virt. eigenvalues -- 1.12911 1.15382 1.15975 1.16631 1.18845 Alpha virt. eigenvalues -- 1.19658 1.20181 1.21617 1.22567 1.24452 Alpha virt. eigenvalues -- 1.27494 1.28181 1.28997 1.31376 1.32049 Alpha virt. eigenvalues -- 1.34497 1.35197 1.37880 1.38537 1.40447 Alpha virt. eigenvalues -- 1.41158 1.43159 1.44899 1.45781 1.48623 Alpha virt. eigenvalues -- 1.50355 1.53910 1.54835 1.58127 1.60913 Alpha virt. eigenvalues -- 1.62632 1.65006 1.67176 1.68614 1.69925 Alpha virt. eigenvalues -- 1.70698 1.71584 1.73296 1.74418 1.75431 Alpha virt. eigenvalues -- 1.75831 1.77165 1.78274 1.78725 1.81735 Alpha virt. eigenvalues -- 1.87122 1.91601 1.98828 2.01394 2.04411 Alpha virt. eigenvalues -- 2.05276 2.06833 2.08328 2.10033 2.11491 Alpha virt. eigenvalues -- 2.14693 2.14974 2.16360 2.17997 2.20754 Alpha virt. eigenvalues -- 2.22268 2.25222 2.25621 2.27949 2.29737 Alpha virt. eigenvalues -- 2.30200 2.32721 2.36472 2.37396 2.38590 Alpha virt. eigenvalues -- 2.39317 2.43726 2.44181 2.44594 2.45432 Alpha virt. eigenvalues -- 2.46452 2.47008 2.48349 2.50235 2.53642 Alpha virt. eigenvalues -- 2.58263 2.59471 2.61397 2.62099 2.63488 Alpha virt. eigenvalues -- 2.64816 2.66344 2.69433 2.71982 2.76876 Alpha virt. eigenvalues -- 2.82300 2.86831 2.88107 2.90155 2.92275 Alpha virt. eigenvalues -- 2.92652 2.94049 2.95153 2.98897 3.01223 Alpha virt. eigenvalues -- 3.01778 3.06930 3.08728 3.09016 3.10057 Alpha virt. eigenvalues -- 3.10481 3.11434 3.14514 3.20564 3.25249 Alpha virt. eigenvalues -- 3.29846 3.34127 3.36964 3.44331 3.53753 Alpha virt. eigenvalues -- 3.77979 3.78638 4.28271 4.47367 4.49773 Alpha virt. eigenvalues -- 4.51522 4.52626 4.54529 4.56520 4.60633 Alpha virt. eigenvalues -- 4.72994 4.75168 4.77539 4.81265 4.84998 Alpha virt. eigenvalues -- 4.99585 5.13283 5.14950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850280 0.355686 -0.094890 0.004537 0.000004 -0.000010 2 C 0.355686 4.515758 0.324600 -0.033511 0.002860 -0.000131 3 C -0.094890 0.324600 5.030530 0.529120 -0.042732 -0.029193 4 C 0.004537 -0.033511 0.529120 4.906003 0.530223 -0.042036 5 C 0.000004 0.002860 -0.042732 0.530223 4.932450 0.538970 6 C -0.000010 -0.000131 -0.029193 -0.042036 0.538970 4.878745 7 C -0.000033 0.002881 -0.034104 -0.033412 -0.042169 0.547063 8 C -0.000957 -0.028884 0.529613 -0.047304 -0.033788 -0.043855 9 H 0.000721 -0.003234 -0.030397 0.002439 0.000067 0.002273 10 H 0.000002 -0.000070 0.001604 0.000238 0.002316 -0.028587 11 H 0.000000 0.000004 0.000203 0.002194 -0.029088 0.380975 12 H 0.000001 -0.000078 0.001962 -0.028260 0.382654 -0.029730 13 H 0.000237 -0.004319 -0.025756 0.375138 -0.027710 0.002098 14 O -0.063641 0.509235 -0.079906 0.001400 0.000676 -0.000007 15 C 0.272203 -0.046472 0.008468 -0.000170 -0.000010 0.000005 16 C -0.034526 0.001217 0.000268 0.000013 -0.000001 0.000002 17 C 0.003115 -0.000126 -0.000013 0.000000 0.000000 0.000000 18 C 0.000033 0.000014 0.000010 0.000000 0.000000 0.000000 19 C 0.002371 0.000123 -0.000126 -0.000005 0.000000 0.000000 20 C -0.038359 -0.007985 0.000670 -0.000148 0.000001 0.000001 21 H -0.002105 0.002928 0.000027 -0.000017 0.000000 0.000000 22 H -0.000090 -0.000007 -0.000001 0.000000 0.000000 0.000000 23 H 0.000005 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 -0.002745 0.000071 0.000035 0.000000 0.000000 0.000000 26 H 0.425643 -0.047048 0.003132 -0.000243 -0.000010 0.000002 27 O 0.259118 -0.031977 0.003563 -0.000024 0.000000 0.000000 28 H -0.036420 -0.013482 0.002044 -0.000068 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000033 -0.000957 0.000721 0.000002 0.000000 0.000001 2 C 0.002881 -0.028884 -0.003234 -0.000070 0.000004 -0.000078 3 C -0.034104 0.529613 -0.030397 0.001604 0.000203 0.001962 4 C -0.033412 -0.047304 0.002439 0.000238 0.002194 -0.028260 5 C -0.042169 -0.033788 0.000067 0.002316 -0.029088 0.382654 6 C 0.547063 -0.043855 0.002273 -0.028587 0.380975 -0.029730 7 C 4.907923 0.540598 -0.024712 0.382708 -0.029068 0.002379 8 C 0.540598 4.928829 0.370305 -0.028664 0.002518 0.000183 9 H -0.024712 0.370305 0.445899 -0.001064 -0.000096 0.000009 10 H 0.382708 -0.028664 -0.001064 0.461214 -0.001319 -0.000098 11 H -0.029068 0.002518 -0.000096 -0.001319 0.459347 -0.001329 12 H 0.002379 0.000183 0.000009 -0.000098 -0.001329 0.460132 13 H 0.000024 0.002619 -0.000088 0.000009 -0.000084 -0.001046 14 O -0.000044 0.002302 0.000021 0.000000 0.000000 0.000000 15 C -0.000049 -0.005145 0.001679 -0.000004 0.000000 0.000000 16 C 0.000021 -0.004417 0.005072 -0.000008 0.000000 0.000000 17 C -0.000002 -0.000170 0.000212 0.000000 0.000000 0.000000 18 C 0.000000 0.000040 -0.000032 0.000000 0.000000 0.000000 19 C 0.000001 -0.000012 -0.000091 0.000000 0.000000 0.000000 20 C 0.000007 -0.000055 -0.000087 0.000000 0.000000 0.000000 21 H 0.000002 -0.000068 -0.000004 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 -0.000005 -0.000199 0.000368 0.000000 0.000000 0.000000 26 H 0.000025 -0.000798 -0.000012 -0.000002 0.000000 0.000000 27 O -0.000001 -0.000065 0.000047 0.000000 0.000000 0.000000 28 H 0.000000 -0.000059 -0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000237 -0.063641 0.272203 -0.034526 0.003115 0.000033 2 C -0.004319 0.509235 -0.046472 0.001217 -0.000126 0.000014 3 C -0.025756 -0.079906 0.008468 0.000268 -0.000013 0.000010 4 C 0.375138 0.001400 -0.000170 0.000013 0.000000 0.000000 5 C -0.027710 0.000676 -0.000010 -0.000001 0.000000 0.000000 6 C 0.002098 -0.000007 0.000005 0.000002 0.000000 0.000000 7 C 0.000024 -0.000044 -0.000049 0.000021 -0.000002 0.000000 8 C 0.002619 0.002302 -0.005145 -0.004417 -0.000170 0.000040 9 H -0.000088 0.000021 0.001679 0.005072 0.000212 -0.000032 10 H 0.000009 0.000000 -0.000004 -0.000008 0.000000 0.000000 11 H -0.000084 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.001046 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.414408 0.008427 -0.000010 0.000000 0.000000 0.000000 14 O 0.008427 8.219400 -0.006560 -0.000069 0.000001 0.000000 15 C -0.000010 -0.006560 4.998078 0.567386 -0.038177 -0.032525 16 C 0.000000 -0.000069 0.567386 4.924371 0.536868 -0.042343 17 C 0.000000 0.000001 -0.038177 0.536868 4.896615 0.550133 18 C 0.000000 0.000000 -0.032525 -0.042343 0.550133 4.896430 19 C 0.000000 0.000115 -0.038341 -0.037095 -0.040586 0.545183 20 C -0.000005 0.001232 0.515530 -0.041190 -0.035686 -0.043904 21 H 0.000004 0.004611 -0.033314 0.002309 0.000140 0.002152 22 H 0.000000 0.000000 0.001933 0.000209 0.002440 -0.029509 23 H 0.000000 0.000000 0.000177 0.002521 -0.030242 0.381997 24 H 0.000000 0.000000 0.002297 -0.029738 0.381512 -0.029504 25 H 0.000000 -0.000001 -0.034236 0.380136 -0.027209 0.002385 26 H -0.000008 0.002040 -0.072099 -0.004356 0.000377 -0.000048 27 O 0.000002 -0.017924 -0.075398 -0.001234 0.000024 -0.000010 28 H -0.000009 0.032437 0.001889 -0.000155 0.000003 0.000000 19 20 21 22 23 24 1 C 0.002371 -0.038359 -0.002105 -0.000090 0.000005 -0.000089 2 C 0.000123 -0.007985 0.002928 -0.000007 0.000000 0.000001 3 C -0.000126 0.000670 0.000027 -0.000001 0.000000 0.000000 4 C -0.000005 -0.000148 -0.000017 0.000000 0.000000 0.000000 5 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 7 C 0.000001 0.000007 0.000002 0.000000 0.000000 0.000000 8 C -0.000012 -0.000055 -0.000068 0.000000 0.000000 -0.000002 9 H -0.000091 -0.000087 -0.000004 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 -0.000005 0.000004 0.000000 0.000000 0.000000 14 O 0.000115 0.001232 0.004611 0.000000 0.000000 0.000000 15 C -0.038341 0.515530 -0.033314 0.001933 0.000177 0.002297 16 C -0.037095 -0.041190 0.002309 0.000209 0.002521 -0.029738 17 C -0.040586 -0.035686 0.000140 0.002440 -0.030242 0.381512 18 C 0.545183 -0.043904 0.002152 -0.029509 0.381997 -0.029504 19 C 4.896465 0.536222 -0.022988 0.382148 -0.029820 0.002407 20 C 0.536222 4.957330 0.373951 -0.029500 0.002564 0.000180 21 H -0.022988 0.373951 0.443883 -0.001083 -0.000097 0.000009 22 H 0.382148 -0.029500 -0.001083 0.467076 -0.001424 -0.000102 23 H -0.029820 0.002564 -0.000097 -0.001424 0.470509 -0.001455 24 H 0.002407 0.000180 0.000009 -0.000102 -0.001455 0.470652 25 H 0.000102 0.002545 -0.000104 0.000009 -0.000102 -0.001405 26 H 0.000065 0.005833 0.000077 0.000002 0.000000 -0.000002 27 O 0.000358 0.007280 0.000728 0.000001 0.000000 0.000001 28 H 0.000030 0.001141 0.000193 -0.000001 0.000000 0.000000 25 26 27 28 1 C -0.002745 0.425643 0.259118 -0.036420 2 C 0.000071 -0.047048 -0.031977 -0.013482 3 C 0.000035 0.003132 0.003563 0.002044 4 C 0.000000 -0.000243 -0.000024 -0.000068 5 C 0.000000 -0.000010 0.000000 -0.000001 6 C 0.000000 0.000002 0.000000 0.000000 7 C -0.000005 0.000025 -0.000001 0.000000 8 C -0.000199 -0.000798 -0.000065 -0.000059 9 H 0.000368 -0.000012 0.000047 -0.000004 10 H 0.000000 -0.000002 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 -0.000008 0.000002 -0.000009 14 O -0.000001 0.002040 -0.017924 0.032437 15 C -0.034236 -0.072099 -0.075398 0.001889 16 C 0.380136 -0.004356 -0.001234 -0.000155 17 C -0.027209 0.000377 0.000024 0.000003 18 C 0.002385 -0.000048 -0.000010 0.000000 19 C 0.000102 0.000065 0.000358 0.000030 20 C 0.002545 0.005833 0.007280 0.001141 21 H -0.000104 0.000077 0.000728 0.000193 22 H 0.000009 0.000002 0.000001 -0.000001 23 H -0.000102 0.000000 0.000000 0.000000 24 H -0.001405 -0.000002 0.000001 0.000000 25 H 0.474810 0.002006 0.000059 -0.000003 26 H 0.002006 0.529800 -0.038037 0.004267 27 O 0.000059 -0.038037 8.401541 0.251954 28 H -0.000003 0.004267 0.251954 0.276994 Mulliken charges: 1 1 C 0.099909 2 C 0.501946 3 C -0.098728 4 C -0.166108 5 C -0.214713 6 C -0.176584 7 C -0.220033 8 C -0.182563 9 H 0.230707 10 H 0.211725 11 H 0.215742 12 H 0.213221 13 H 0.256068 14 O -0.613747 15 C 0.012866 16 C -0.225261 17 C -0.199228 18 C -0.200503 19 C -0.196528 20 C -0.207570 21 H 0.228765 22 H 0.207899 23 H 0.205368 24 H 0.205236 25 H 0.203481 26 H 0.189394 27 O -0.760008 28 H 0.479246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289303 2 C 0.501946 3 C -0.098728 4 C 0.089960 5 C -0.001492 6 C 0.039158 7 C -0.008308 8 C 0.048144 14 O -0.613747 15 C 0.012866 16 C -0.021779 17 C 0.006007 18 C 0.004866 19 C 0.011371 20 C 0.021195 27 O -0.280762 APT charges: 1 1 C 0.384358 2 C 0.816438 3 C -0.248298 4 C -0.029429 5 C -0.026745 6 C -0.019767 7 C -0.035842 8 C -0.046699 9 H 0.066955 10 H 0.035241 11 H 0.038054 12 H 0.032263 13 H 0.083423 14 O -0.630006 15 C -0.078258 16 C -0.058361 17 C -0.022001 18 C -0.031906 19 C -0.004531 20 C -0.085508 21 H 0.060204 22 H 0.028147 23 H 0.032118 24 H 0.028648 25 H 0.037957 26 H -0.028139 27 O -0.651930 28 H 0.353614 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356218 2 C 0.816438 3 C -0.248298 4 C 0.053995 5 C 0.005518 6 C 0.018286 7 C -0.000601 8 C 0.020257 14 O -0.630006 15 C -0.078258 16 C -0.020404 17 C 0.006647 18 C 0.000211 19 C 0.023616 20 C -0.025304 27 O -0.298316 Electronic spatial extent (au): = 3652.2698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7650 Y= -4.0408 Z= -0.0284 Tot= 4.4096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1847 YY= -96.2230 ZZ= -89.4441 XY= 2.8687 XZ= 1.9950 YZ= -4.9397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4326 YY= -5.6058 ZZ= 1.1732 XY= 2.8687 XZ= 1.9950 YZ= -4.9397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.8569 YYY= -9.2591 ZZZ= -1.8402 XYY= 3.8939 XXY= -35.8355 XXZ= -28.6166 XZZ= -11.1539 YZZ= -1.7778 YYZ= 1.8180 XYZ= 4.7726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.9731 YYYY= -1201.1935 ZZZZ= -510.1253 XXXY= 13.8196 XXXZ= -52.8425 YYYX= -13.5588 YYYZ= -32.2316 ZZZX= 7.4923 ZZZY= -11.4109 XXYY= -667.0239 XXZZ= -597.7746 YYZZ= -302.8661 XXYZ= -14.9852 YYXZ= 30.2568 ZZXY= 24.2556 N-N= 1.013548729619D+03 E-N=-3.631872245989D+03 KE= 6.852931377852D+02 Exact polarizability: 152.984 5.904 143.348 -6.313 -19.880 114.948 Approx polarizability: 125.084 7.861 142.757 -8.092 -24.704 125.458 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 --- -0.4040 -0.0007 -0.0006 -0.0006 0.2681 0.3874 Low frequencies --- 23.5955 36.2513 57.5622 Diagonal vibrational polarizability: 32.0403800 17.3717036 12.4227867 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 -- 23.5955 36.2513 57.5622 Red. masses -- 4.3409 4.4222 4.2357 Frc consts -- 0.0014 0.0034 0.0083 IR Inten -- 0.1141 0.1272 0.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.01 -0.04 -0.01 0.02 -0.08 0.03 2 6 0.00 -0.05 -0.06 -0.01 -0.06 -0.05 0.00 -0.04 0.01 3 6 0.04 -0.01 -0.04 0.02 -0.03 -0.01 0.03 -0.01 0.00 4 6 0.13 0.10 0.13 0.00 -0.04 -0.04 -0.04 -0.02 -0.11 5 6 0.17 0.14 0.18 0.04 -0.01 0.02 -0.01 0.01 -0.11 6 6 0.11 0.06 0.04 0.10 0.04 0.11 0.09 0.06 0.00 7 6 0.01 -0.05 -0.14 0.12 0.05 0.14 0.15 0.08 0.10 8 6 -0.02 -0.09 -0.17 0.08 0.02 0.08 0.12 0.04 0.10 9 1 -0.10 -0.18 -0.32 0.10 0.03 0.11 0.16 0.05 0.17 10 1 -0.03 -0.11 -0.24 0.16 0.09 0.21 0.23 0.12 0.18 11 1 0.14 0.09 0.08 0.13 0.07 0.16 0.12 0.09 0.00 12 1 0.24 0.23 0.32 0.02 -0.02 -0.01 -0.06 -0.01 -0.19 13 1 0.17 0.15 0.23 -0.05 -0.08 -0.11 -0.12 -0.06 -0.18 14 8 -0.03 -0.06 -0.09 -0.05 -0.09 -0.11 -0.06 -0.04 -0.01 15 6 -0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.05 -0.01 16 6 -0.07 0.03 0.03 0.10 -0.11 -0.07 -0.16 0.05 0.00 17 6 -0.13 0.06 0.06 0.06 -0.07 -0.08 -0.22 0.12 -0.01 18 6 -0.14 0.04 0.07 -0.10 0.07 -0.03 -0.11 0.08 -0.04 19 6 -0.09 -0.01 0.03 -0.21 0.18 0.02 0.07 -0.03 -0.06 20 6 -0.03 -0.04 -0.01 -0.17 0.14 0.03 0.12 -0.09 -0.04 21 1 0.01 -0.08 -0.03 -0.26 0.22 0.08 0.25 -0.17 -0.06 22 1 -0.09 -0.03 0.03 -0.34 0.29 0.06 0.16 -0.06 -0.08 23 1 -0.19 0.07 0.09 -0.13 0.11 -0.04 -0.16 0.13 -0.05 24 1 -0.17 0.11 0.09 0.15 -0.16 -0.12 -0.36 0.20 0.00 25 1 -0.06 0.05 0.03 0.21 -0.22 -0.10 -0.24 0.08 0.02 26 1 0.06 -0.06 -0.04 0.02 -0.06 -0.02 0.03 -0.12 0.01 27 8 0.04 -0.04 0.01 0.05 -0.02 0.02 0.02 -0.08 0.12 28 1 -0.01 -0.05 -0.03 0.00 -0.04 -0.02 -0.08 -0.08 0.05 4 5 6 A A A Frequencies -- 93.8235 145.3892 158.6013 Red. masses -- 8.5961 5.0024 5.2277 Frc consts -- 0.0446 0.0623 0.0775 IR Inten -- 0.6740 0.1802 0.6272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.11 -0.01 0.01 0.02 -0.10 0.07 0.03 2 6 0.10 0.05 0.08 0.02 0.01 0.07 -0.04 -0.11 0.09 3 6 0.08 0.03 0.04 0.12 0.11 0.23 -0.04 -0.13 0.08 4 6 0.05 0.01 -0.01 0.09 0.10 0.18 -0.09 -0.01 0.04 5 6 0.03 -0.01 -0.06 -0.02 0.00 -0.03 0.00 0.09 -0.05 6 6 0.05 0.00 -0.04 -0.09 -0.10 -0.20 0.14 0.05 -0.09 7 6 0.08 0.02 0.01 -0.01 -0.04 -0.06 0.18 -0.07 -0.05 8 6 0.09 0.03 0.04 0.10 0.07 0.16 0.08 -0.17 0.04 9 1 0.12 0.05 0.09 0.14 0.10 0.24 0.12 -0.26 0.07 10 1 0.10 0.03 0.03 -0.05 -0.09 -0.16 0.29 -0.11 -0.08 11 1 0.04 -0.01 -0.08 -0.21 -0.20 -0.42 0.20 0.12 -0.14 12 1 0.00 -0.02 -0.10 -0.06 -0.03 -0.10 -0.05 0.20 -0.09 13 1 0.05 0.01 0.00 0.11 0.13 0.24 -0.20 0.02 0.07 14 8 0.27 0.19 0.32 -0.12 -0.13 -0.16 0.06 -0.14 0.06 15 6 0.03 -0.10 -0.08 0.06 -0.05 0.01 -0.14 0.10 0.06 16 6 0.03 -0.07 -0.03 0.04 -0.05 0.00 -0.13 0.08 0.04 17 6 -0.10 0.00 0.05 -0.02 0.01 -0.01 -0.02 0.01 -0.01 18 6 -0.24 0.04 0.09 -0.05 0.07 0.00 0.09 -0.05 -0.04 19 6 -0.21 -0.02 0.03 0.00 0.05 0.01 0.04 0.01 -0.01 20 6 -0.08 -0.09 -0.05 0.06 -0.01 0.01 -0.09 0.09 0.05 21 1 -0.10 -0.10 -0.08 0.09 -0.02 0.02 -0.11 0.12 0.08 22 1 -0.31 0.01 0.06 -0.01 0.08 0.01 0.10 -0.02 -0.02 23 1 -0.36 0.11 0.16 -0.11 0.12 0.00 0.21 -0.12 -0.09 24 1 -0.11 0.04 0.10 -0.04 0.02 -0.02 0.00 -0.02 -0.03 25 1 0.11 -0.07 -0.05 0.05 -0.08 -0.01 -0.19 0.11 0.06 26 1 -0.11 0.04 -0.06 -0.08 0.10 0.06 -0.19 0.15 0.08 27 8 -0.16 -0.09 -0.29 -0.08 -0.02 -0.11 0.01 0.14 -0.18 28 1 0.15 0.02 -0.02 -0.19 -0.11 -0.25 0.20 0.05 -0.13 7 8 9 A A A Frequencies -- 189.1628 251.5171 309.8419 Red. masses -- 5.6225 4.5934 6.1080 Frc consts -- 0.1185 0.1712 0.3455 IR Inten -- 4.7988 6.3929 4.6273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 0.02 -0.04 0.02 0.05 0.01 0.01 2 6 -0.03 -0.02 -0.01 0.04 0.01 -0.06 0.02 -0.04 -0.01 3 6 -0.09 -0.07 -0.09 0.12 0.09 -0.08 -0.04 0.01 0.01 4 6 -0.09 -0.04 -0.08 0.17 0.01 -0.06 -0.07 0.10 0.02 5 6 -0.02 0.03 0.02 0.09 -0.09 -0.01 -0.08 0.12 0.00 6 6 0.03 0.06 0.08 -0.01 -0.07 0.01 -0.12 0.11 -0.02 7 6 -0.02 -0.01 -0.01 -0.03 0.05 0.01 -0.09 0.07 0.02 8 6 -0.08 -0.07 -0.10 0.05 0.13 -0.05 -0.08 0.06 0.04 9 1 -0.10 -0.10 -0.14 0.02 0.21 -0.07 -0.08 0.09 0.05 10 1 0.01 0.00 0.01 -0.11 0.08 0.04 -0.05 0.06 0.01 11 1 0.10 0.13 0.19 -0.07 -0.13 0.03 -0.13 0.10 -0.05 12 1 0.00 0.07 0.06 0.11 -0.18 0.00 -0.07 0.10 0.01 13 1 -0.11 -0.05 -0.09 0.26 -0.02 -0.09 -0.12 0.12 0.05 14 8 -0.05 -0.02 -0.02 -0.02 0.06 0.00 0.10 -0.03 0.01 15 6 0.14 -0.10 0.15 -0.10 -0.04 0.17 -0.02 -0.08 0.10 16 6 0.09 -0.11 0.08 -0.22 -0.04 0.10 -0.01 -0.20 -0.01 17 6 0.00 0.03 -0.02 -0.11 -0.06 -0.05 -0.07 -0.13 -0.08 18 6 0.00 0.18 -0.01 0.08 -0.08 -0.10 -0.14 -0.01 -0.06 19 6 0.13 0.16 0.05 0.03 0.04 0.03 0.00 -0.05 0.00 20 6 0.21 0.01 0.14 -0.11 0.07 0.18 0.06 -0.14 0.07 21 1 0.27 0.05 0.23 -0.13 0.15 0.27 0.12 -0.16 0.08 22 1 0.15 0.26 0.06 0.12 0.10 0.01 0.07 0.02 -0.01 23 1 -0.10 0.31 -0.06 0.24 -0.15 -0.22 -0.24 0.09 -0.08 24 1 -0.10 0.02 -0.09 -0.15 -0.10 -0.12 -0.08 -0.15 -0.12 25 1 0.06 -0.20 0.08 -0.32 -0.09 0.12 -0.03 -0.32 -0.01 26 1 0.06 0.21 0.12 0.10 0.06 0.03 0.06 0.06 0.03 27 8 -0.17 -0.07 -0.21 -0.01 -0.05 -0.09 0.36 0.16 -0.08 28 1 0.00 -0.04 -0.09 0.10 -0.04 -0.01 0.41 -0.05 -0.21 10 11 12 A A A Frequencies -- 359.5275 390.1826 393.1114 Red. masses -- 5.0892 3.7210 4.6614 Frc consts -- 0.3876 0.3338 0.4244 IR Inten -- 5.5130 6.2936 14.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.13 -0.10 -0.02 0.07 -0.03 -0.01 0.11 -0.05 2 6 0.03 -0.05 -0.12 -0.02 0.04 -0.07 0.01 0.10 -0.10 3 6 -0.07 -0.06 0.02 -0.03 -0.02 -0.01 -0.05 -0.03 0.01 4 6 -0.08 0.09 0.09 0.09 0.07 0.20 -0.09 -0.10 -0.07 5 6 -0.09 0.12 0.00 -0.08 -0.09 -0.14 0.07 0.06 0.13 6 6 -0.12 0.08 -0.07 0.02 -0.03 -0.03 0.04 -0.03 -0.04 7 6 -0.03 0.05 0.06 0.13 0.07 0.16 -0.01 -0.08 -0.12 8 6 -0.07 -0.01 0.10 -0.07 -0.10 -0.14 0.09 0.03 0.14 9 1 -0.05 -0.02 0.12 -0.14 -0.22 -0.29 0.18 0.05 0.30 10 1 0.07 0.04 0.07 0.21 0.15 0.31 -0.04 -0.13 -0.20 11 1 -0.14 0.07 -0.16 0.01 -0.04 -0.06 0.04 -0.03 -0.07 12 1 -0.10 0.14 0.00 -0.16 -0.14 -0.28 0.12 0.17 0.23 13 1 -0.16 0.14 0.18 0.19 0.16 0.36 -0.14 -0.15 -0.16 14 8 0.20 -0.05 -0.08 0.10 0.03 -0.07 0.22 0.05 -0.14 15 6 0.07 -0.06 -0.02 -0.03 0.01 0.05 -0.02 -0.01 0.08 16 6 -0.04 0.07 0.05 -0.04 -0.02 0.02 -0.07 -0.04 0.03 17 6 -0.03 0.08 0.04 0.03 -0.06 -0.04 0.00 -0.08 -0.06 18 6 0.14 -0.03 -0.01 -0.05 0.01 -0.02 -0.06 -0.01 -0.04 19 6 0.00 0.06 0.01 -0.02 0.01 0.01 -0.03 0.01 0.02 20 6 -0.07 0.10 0.03 0.05 -0.06 0.03 0.04 -0.08 0.06 21 1 -0.14 0.18 0.09 0.12 -0.10 0.02 0.11 -0.12 0.05 22 1 -0.04 0.06 0.02 -0.01 0.05 0.01 -0.01 0.08 0.02 23 1 0.26 -0.12 -0.04 -0.07 0.04 -0.03 -0.07 0.01 -0.07 24 1 -0.10 0.11 0.04 0.07 -0.11 -0.07 0.05 -0.14 -0.10 25 1 -0.06 0.13 0.05 -0.07 -0.05 0.03 -0.13 -0.10 0.04 26 1 0.28 -0.17 -0.15 0.08 0.08 -0.05 0.13 0.14 -0.08 27 8 -0.01 -0.23 -0.01 -0.07 0.05 0.08 -0.14 0.07 0.14 28 1 0.21 0.03 0.33 -0.19 0.10 0.04 -0.43 0.13 0.01 13 14 15 A A A Frequencies -- 396.6178 412.3209 460.1025 Red. masses -- 3.3133 3.4218 1.4459 Frc consts -- 0.3071 0.3428 0.1803 IR Inten -- 1.4153 14.7182 54.9558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.04 0.02 0.02 -0.01 0.00 0.02 2 6 -0.04 0.01 -0.06 0.10 0.07 0.10 0.00 -0.01 0.00 3 6 -0.04 -0.03 -0.04 0.11 0.09 0.19 0.05 0.04 0.05 4 6 0.01 -0.01 0.04 -0.04 -0.01 -0.05 0.02 0.01 -0.01 5 6 0.02 -0.01 0.03 -0.07 -0.03 -0.11 -0.01 -0.02 -0.04 6 6 0.00 -0.05 -0.04 0.06 0.11 0.15 0.02 0.04 0.05 7 6 0.04 0.00 0.02 -0.06 -0.02 -0.07 -0.03 -0.01 -0.04 8 6 0.03 0.00 0.02 -0.07 -0.04 -0.08 0.00 0.02 0.00 9 1 0.05 -0.01 0.06 -0.15 -0.10 -0.22 -0.03 0.01 -0.06 10 1 0.05 0.02 0.06 -0.10 -0.08 -0.17 -0.06 -0.03 -0.08 11 1 -0.02 -0.07 -0.09 0.13 0.18 0.27 0.02 0.03 0.07 12 1 0.03 0.02 0.05 -0.14 -0.11 -0.24 -0.03 -0.05 -0.07 13 1 0.05 0.01 0.07 -0.12 -0.06 -0.14 -0.01 -0.02 -0.07 14 8 0.01 0.03 -0.02 0.10 -0.05 -0.07 0.02 -0.05 -0.04 15 6 -0.03 0.02 0.02 0.05 -0.02 0.00 -0.04 0.03 0.01 16 6 0.18 -0.15 -0.05 0.02 -0.04 -0.02 -0.02 0.01 0.00 17 6 -0.15 0.10 0.03 -0.09 0.04 0.00 0.04 -0.04 -0.01 18 6 -0.05 0.02 0.00 0.01 -0.06 -0.03 -0.06 0.03 0.01 19 6 0.18 -0.14 -0.05 0.01 -0.04 0.00 0.02 -0.02 -0.01 20 6 -0.14 0.10 0.05 -0.09 0.04 0.03 0.01 -0.01 -0.01 21 1 -0.28 0.20 0.10 -0.16 0.08 0.03 0.05 -0.03 -0.01 22 1 0.36 -0.25 -0.10 0.05 -0.04 -0.01 0.04 -0.03 -0.01 23 1 -0.09 0.06 0.01 0.05 -0.08 -0.04 -0.07 0.04 0.02 24 1 -0.28 0.20 0.07 -0.15 0.09 0.03 0.08 -0.06 -0.02 25 1 0.35 -0.30 -0.09 0.04 -0.08 -0.03 0.01 -0.01 -0.01 26 1 0.03 0.02 -0.03 -0.03 0.05 0.04 0.02 -0.06 0.00 27 8 -0.03 0.04 0.03 -0.02 -0.01 0.03 -0.05 -0.01 0.00 28 1 0.11 0.14 0.20 -0.43 -0.16 -0.34 0.60 0.32 0.66 16 17 18 A A A Frequencies -- 480.1629 501.0831 516.7926 Red. masses -- 4.1724 6.0212 9.2644 Frc consts -- 0.5668 0.8907 1.4578 IR Inten -- 6.6883 13.0695 5.5689 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.02 0.02 -0.08 -0.14 0.11 -0.02 -0.05 2 6 -0.02 0.12 -0.05 -0.06 0.02 -0.15 0.04 0.14 -0.03 3 6 -0.06 0.01 0.07 -0.07 -0.02 0.01 0.09 0.13 0.32 4 6 -0.05 -0.05 0.10 0.00 0.02 0.17 -0.19 -0.16 -0.14 5 6 -0.05 -0.05 -0.02 -0.11 -0.09 -0.13 0.07 0.10 0.22 6 6 0.11 -0.03 0.04 0.13 0.06 0.15 -0.05 -0.13 -0.19 7 6 0.04 -0.08 -0.06 -0.04 -0.13 -0.16 0.16 0.06 0.19 8 6 0.04 -0.06 0.05 0.08 0.01 0.17 -0.13 -0.20 -0.17 9 1 0.04 -0.19 0.03 0.02 -0.14 0.03 -0.02 -0.22 -0.01 10 1 0.04 -0.09 -0.07 -0.01 -0.11 -0.13 0.04 -0.09 -0.07 11 1 0.12 -0.01 0.00 0.10 0.03 0.03 0.08 0.00 -0.05 12 1 -0.09 0.03 -0.06 -0.12 0.00 -0.11 -0.10 0.04 -0.05 13 1 -0.07 -0.08 0.04 -0.09 -0.05 0.03 -0.18 -0.12 -0.08 14 8 -0.14 0.17 -0.04 -0.08 0.16 0.03 -0.11 0.16 -0.05 15 6 0.13 -0.07 -0.01 -0.08 -0.01 0.02 0.06 -0.03 0.00 16 6 0.03 -0.05 -0.03 -0.08 0.05 0.08 -0.13 0.09 0.03 17 6 -0.14 0.07 0.00 0.15 -0.09 -0.01 0.13 -0.11 -0.06 18 6 0.11 -0.15 -0.08 -0.10 0.17 0.06 -0.16 0.09 0.03 19 6 -0.14 0.06 0.04 0.15 -0.05 -0.05 0.13 -0.11 -0.03 20 6 0.04 -0.07 0.01 -0.07 0.07 0.03 -0.12 0.07 0.06 21 1 -0.13 0.04 0.05 0.11 -0.01 0.04 -0.01 -0.02 0.02 22 1 -0.19 0.16 0.06 0.17 -0.09 -0.06 0.08 -0.04 -0.02 23 1 0.07 -0.13 -0.07 -0.01 0.11 0.04 -0.04 0.00 -0.01 24 1 -0.19 0.12 0.03 0.14 -0.13 -0.07 0.08 -0.07 -0.04 25 1 -0.15 0.03 0.02 0.09 -0.03 0.04 -0.02 -0.03 0.00 26 1 0.17 0.04 -0.04 0.18 -0.08 -0.18 0.21 -0.04 -0.08 27 8 0.06 0.05 -0.03 0.11 -0.09 -0.04 0.08 -0.08 -0.06 28 1 0.47 0.24 0.37 -0.27 -0.23 -0.38 0.20 0.02 0.10 19 20 21 A A A Frequencies -- 549.1033 628.4652 631.3506 Red. masses -- 6.8704 6.0781 6.0428 Frc consts -- 1.2205 1.4144 1.4192 IR Inten -- 13.6128 4.0394 6.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.10 0.20 -0.03 0.02 -0.04 0.08 0.02 0.03 2 6 0.12 0.07 0.15 -0.04 -0.03 -0.01 0.05 -0.01 0.01 3 6 -0.11 -0.12 -0.21 0.08 0.08 -0.06 0.00 -0.06 0.02 4 6 0.04 0.04 0.06 -0.04 0.25 -0.11 0.03 -0.09 0.03 5 6 -0.02 -0.01 -0.05 -0.25 0.03 0.13 0.11 0.00 -0.07 6 6 0.00 0.02 0.01 -0.07 -0.07 0.08 0.00 0.05 -0.03 7 6 -0.03 -0.02 -0.03 0.04 -0.26 0.12 -0.03 0.09 -0.03 8 6 0.02 0.03 0.06 0.24 -0.03 -0.12 -0.11 -0.01 0.07 9 1 0.05 0.06 0.11 0.17 0.11 -0.18 -0.09 -0.04 0.08 10 1 0.10 0.09 0.17 -0.10 -0.22 0.15 0.06 0.06 -0.05 11 1 -0.02 0.01 -0.01 0.11 0.13 -0.14 -0.07 -0.02 0.06 12 1 0.10 0.09 0.16 -0.21 -0.12 0.14 0.11 0.03 -0.06 13 1 0.08 0.10 0.17 0.08 0.19 -0.18 -0.05 -0.05 0.07 14 8 -0.03 -0.04 -0.04 0.02 -0.02 0.01 -0.04 0.00 0.02 15 6 0.33 -0.04 -0.03 0.07 -0.11 0.02 -0.06 0.08 0.16 16 6 -0.14 0.16 -0.10 0.03 0.03 0.14 0.14 0.08 0.18 17 6 0.09 -0.08 -0.12 0.09 0.10 -0.04 0.14 0.28 -0.13 18 6 -0.22 -0.06 -0.03 0.01 0.05 -0.05 -0.03 0.00 -0.14 19 6 0.06 -0.17 0.02 -0.03 -0.03 -0.15 -0.15 -0.06 -0.22 20 6 -0.17 0.07 0.07 -0.09 -0.10 0.04 -0.12 -0.24 0.10 21 1 -0.24 0.00 -0.07 -0.12 0.00 0.14 0.00 -0.29 0.11 22 1 -0.11 0.08 0.08 -0.14 0.12 -0.12 0.12 -0.01 -0.28 23 1 -0.07 -0.17 -0.07 -0.02 -0.02 0.11 -0.05 -0.19 0.18 24 1 -0.05 0.15 0.08 -0.09 0.16 -0.08 0.27 0.13 -0.22 25 1 -0.20 0.06 -0.09 -0.06 0.03 0.16 0.10 -0.14 0.17 26 1 0.00 0.16 0.26 -0.01 0.02 -0.04 0.12 0.05 0.03 27 8 -0.05 0.01 -0.02 -0.01 0.05 0.03 -0.02 -0.06 -0.02 28 1 0.05 0.03 0.05 0.01 0.07 0.05 -0.04 -0.03 0.00 22 23 24 A A A Frequencies -- 633.6135 683.5418 709.0679 Red. masses -- 4.0329 4.1069 2.5140 Frc consts -- 0.9539 1.1306 0.7447 IR Inten -- 32.5360 12.5024 45.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 -0.03 -0.07 0.09 0.01 0.00 0.03 2 6 0.09 0.04 0.00 0.03 0.15 0.17 -0.12 -0.09 -0.06 3 6 0.03 -0.02 -0.04 -0.15 0.10 -0.05 -0.06 0.08 0.02 4 6 -0.02 0.09 -0.03 -0.10 -0.04 0.07 -0.04 -0.01 0.05 5 6 -0.10 0.03 0.04 -0.11 -0.07 0.07 -0.03 -0.02 0.09 6 6 -0.05 0.00 0.02 0.11 -0.13 -0.02 0.09 -0.06 0.02 7 6 0.01 -0.13 0.06 0.05 0.08 -0.10 0.04 0.11 -0.03 8 6 0.07 -0.05 0.00 0.04 0.10 -0.11 0.04 0.11 -0.03 9 1 0.05 0.01 -0.02 0.23 0.09 0.17 -0.12 -0.15 -0.38 10 1 0.03 -0.11 0.09 -0.01 0.28 0.21 -0.28 -0.03 -0.32 11 1 0.04 0.09 -0.06 0.24 -0.01 0.19 -0.12 -0.27 -0.32 12 1 -0.06 -0.01 0.09 -0.05 0.23 0.24 -0.25 -0.09 -0.26 13 1 -0.01 0.10 -0.01 0.17 0.01 0.21 -0.09 -0.19 -0.24 14 8 -0.03 0.05 -0.02 0.08 -0.03 -0.10 0.05 -0.05 0.05 15 6 -0.15 0.26 0.08 -0.08 -0.02 -0.01 0.05 0.05 0.02 16 6 0.03 0.02 -0.14 0.00 -0.02 0.06 0.03 0.05 -0.06 17 6 -0.07 0.02 -0.03 -0.01 0.01 0.04 0.03 0.05 -0.05 18 6 -0.06 -0.10 -0.02 0.03 0.05 0.02 -0.05 -0.06 -0.03 19 6 -0.04 0.01 0.13 -0.04 0.02 -0.07 0.01 -0.02 0.06 20 6 0.07 0.00 0.01 -0.02 -0.01 -0.05 0.01 -0.01 0.05 21 1 0.22 -0.22 -0.18 0.14 -0.08 -0.03 -0.07 -0.01 -0.01 22 1 0.36 -0.22 0.02 0.08 -0.14 -0.11 0.01 0.08 0.07 23 1 0.01 -0.12 -0.10 0.13 -0.05 0.03 -0.09 -0.03 -0.01 24 1 0.37 -0.20 -0.01 0.11 -0.14 -0.07 0.04 0.12 0.05 25 1 0.20 -0.18 -0.19 0.13 -0.07 0.03 -0.04 0.03 -0.05 26 1 0.17 0.01 0.06 -0.15 -0.13 0.11 0.10 0.01 0.01 27 8 -0.02 -0.12 -0.05 0.06 -0.08 -0.04 0.01 -0.03 -0.01 28 1 -0.09 -0.10 -0.08 0.17 -0.13 -0.01 -0.05 -0.08 -0.08 25 26 27 A A A Frequencies -- 740.9161 747.5460 830.7089 Red. masses -- 1.4431 1.6760 1.2618 Frc consts -- 0.4667 0.5518 0.5130 IR Inten -- 56.1134 29.0219 0.5019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 -0.02 0.06 -0.01 -0.01 0.00 2 6 -0.04 -0.04 -0.04 0.08 0.08 0.05 0.01 0.01 0.01 3 6 0.02 0.04 0.05 -0.02 -0.03 -0.05 -0.01 -0.01 -0.02 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.06 5 6 -0.03 -0.02 -0.02 0.01 0.02 0.02 0.03 0.02 0.04 6 6 0.00 -0.03 -0.02 0.00 0.02 0.01 0.01 0.02 0.03 7 6 -0.02 0.00 -0.05 0.02 -0.01 0.04 -0.02 -0.02 -0.03 8 6 -0.01 0.00 -0.04 0.01 -0.01 0.04 -0.04 -0.04 -0.08 9 1 0.16 0.14 0.27 -0.13 -0.13 -0.21 0.29 0.27 0.53 10 1 0.11 0.15 0.23 -0.06 -0.12 -0.15 0.09 0.08 0.16 11 1 0.20 0.16 0.33 -0.14 -0.11 -0.25 -0.09 -0.09 -0.16 12 1 0.09 0.12 0.20 -0.06 -0.07 -0.12 -0.20 -0.20 -0.37 13 1 0.10 0.08 0.17 -0.07 -0.05 -0.10 -0.20 -0.19 -0.34 14 8 0.01 -0.01 0.02 0.00 0.03 -0.05 0.00 0.00 -0.01 15 6 -0.02 0.06 0.03 -0.10 0.05 0.02 0.00 0.00 0.00 16 6 0.03 0.02 -0.04 0.02 -0.04 0.02 -0.02 0.02 0.00 17 6 0.04 0.01 -0.04 0.03 -0.05 0.01 -0.01 0.01 0.00 18 6 0.00 -0.05 -0.03 0.05 -0.01 0.00 0.00 -0.01 0.00 19 6 0.04 -0.03 0.04 0.02 -0.02 -0.05 0.01 -0.01 0.00 20 6 0.03 -0.02 0.03 0.01 -0.01 -0.04 0.02 -0.01 0.00 21 1 -0.20 0.12 0.06 -0.19 0.16 0.05 -0.09 0.06 0.03 22 1 -0.17 0.20 0.11 -0.27 0.14 0.03 -0.08 0.07 0.03 23 1 -0.35 0.21 0.07 -0.41 0.33 0.15 -0.03 0.02 0.01 24 1 -0.17 0.22 0.08 -0.28 0.16 0.06 0.07 -0.04 -0.01 25 1 -0.20 0.15 0.02 -0.25 0.20 0.09 0.11 -0.09 -0.03 26 1 0.06 -0.01 -0.04 -0.06 -0.04 0.07 -0.03 0.00 0.00 27 8 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 28 1 -0.05 -0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 837.2528 865.0739 872.3334 Red. masses -- 1.2476 2.9183 2.2210 Frc consts -- 0.5153 1.2867 0.9958 IR Inten -- 0.0646 6.5909 2.6813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.22 0.11 0.06 -0.04 -0.02 0.22 2 6 0.00 0.00 0.00 0.01 -0.10 -0.07 -0.10 0.00 -0.10 3 6 0.00 0.00 0.00 0.03 0.00 0.02 0.01 0.03 0.03 4 6 -0.01 -0.01 -0.01 -0.02 0.00 0.04 0.04 0.02 0.02 5 6 -0.01 -0.01 -0.01 -0.04 0.00 0.04 0.05 0.02 0.00 6 6 0.00 0.00 -0.01 0.01 -0.04 -0.02 -0.05 -0.01 -0.05 7 6 0.00 0.00 0.01 -0.01 0.04 -0.05 -0.02 -0.06 -0.02 8 6 0.01 0.01 0.02 0.01 0.03 -0.01 0.01 -0.01 0.04 9 1 -0.06 -0.06 -0.12 -0.01 0.01 -0.05 -0.12 -0.13 -0.20 10 1 -0.03 -0.03 -0.05 0.03 0.16 0.14 0.22 0.12 0.33 11 1 0.02 0.02 0.03 0.10 0.06 0.15 0.15 0.17 0.28 12 1 0.05 0.05 0.09 -0.10 0.02 -0.04 0.00 -0.09 -0.11 13 1 0.05 0.04 0.09 -0.10 -0.08 -0.11 -0.13 -0.14 -0.28 14 8 0.00 0.00 0.00 -0.03 -0.03 0.07 0.06 0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.04 0.02 0.01 0.00 0.01 16 6 -0.06 0.05 0.02 -0.06 -0.03 0.05 0.03 -0.02 -0.02 17 6 -0.05 0.03 0.02 -0.04 -0.11 0.06 -0.01 0.01 0.02 18 6 0.01 0.00 0.00 0.09 0.00 0.02 -0.04 0.04 0.03 19 6 0.05 -0.04 -0.02 -0.05 0.00 -0.14 -0.02 -0.01 -0.05 20 6 0.06 -0.04 -0.02 -0.04 0.04 -0.10 0.02 0.00 -0.06 21 1 -0.38 0.29 0.12 0.22 -0.15 -0.19 -0.19 0.14 -0.01 22 1 -0.36 0.26 0.10 -0.16 -0.12 -0.12 -0.07 -0.06 -0.04 23 1 -0.04 0.03 0.02 -0.24 0.24 0.12 0.26 -0.21 -0.01 24 1 0.33 -0.25 -0.09 -0.27 -0.03 0.01 0.11 -0.08 -0.01 25 1 0.42 -0.32 -0.11 0.22 -0.22 -0.02 -0.22 0.20 0.05 26 1 0.01 0.01 0.01 0.39 0.24 0.05 0.03 0.03 0.21 27 8 0.00 0.00 0.00 -0.05 0.03 0.00 0.01 -0.02 -0.02 28 1 -0.01 -0.01 -0.01 -0.14 0.11 0.01 0.09 -0.19 -0.11 31 32 33 A A A Frequencies -- 878.8913 883.0461 894.2335 Red. masses -- 1.6109 1.3888 1.3020 Frc consts -- 0.7331 0.6380 0.6134 IR Inten -- 2.1002 2.3489 0.2846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.11 -0.04 -0.02 -0.08 -0.01 -0.01 0.01 2 6 -0.08 0.02 -0.04 0.03 0.03 0.05 -0.02 0.00 -0.01 3 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.03 0.00 -0.04 0.02 0.02 0.04 0.01 0.00 0.00 6 6 -0.01 0.02 0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 7 6 0.01 -0.03 0.04 -0.03 -0.03 -0.05 0.00 0.00 0.01 8 6 -0.01 -0.02 0.01 0.02 0.02 0.04 0.00 0.00 0.00 9 1 0.05 0.03 0.12 -0.22 -0.20 -0.42 0.01 0.01 0.03 10 1 -0.06 -0.15 -0.17 0.28 0.27 0.50 -0.01 -0.02 -0.03 11 1 0.00 0.03 0.03 0.04 0.04 0.08 0.01 0.01 0.02 12 1 0.08 -0.01 0.03 -0.05 -0.04 -0.08 0.00 -0.01 -0.01 13 1 0.07 0.04 0.06 -0.14 -0.14 -0.24 0.01 0.01 0.00 14 8 0.04 0.04 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 15 6 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 16 6 -0.05 0.05 -0.01 -0.02 0.03 0.01 0.04 -0.03 -0.01 17 6 0.04 0.00 -0.02 0.02 0.02 -0.02 -0.06 0.05 0.02 18 6 0.06 -0.04 -0.01 0.02 -0.03 -0.02 0.03 -0.02 -0.01 19 6 -0.02 0.01 0.01 0.01 0.01 0.05 0.06 -0.05 -0.01 20 6 -0.03 0.02 0.01 -0.01 0.00 0.04 -0.07 0.05 0.02 21 1 0.31 -0.25 -0.12 0.15 -0.12 0.00 0.46 -0.35 -0.15 22 1 -0.04 0.02 0.02 0.03 0.06 0.05 -0.38 0.30 0.12 23 1 -0.18 0.12 0.08 -0.15 0.10 0.01 -0.16 0.12 0.04 24 1 -0.30 0.29 0.11 -0.05 0.09 0.02 0.39 -0.29 -0.11 25 1 0.49 -0.37 -0.15 0.20 -0.16 -0.05 -0.21 0.17 0.06 26 1 -0.08 -0.03 0.11 -0.10 -0.07 -0.08 -0.01 -0.01 0.01 27 8 0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.11 -0.12 -0.05 0.01 0.04 0.04 0.03 -0.01 0.01 34 35 36 A A A Frequencies -- 896.3068 901.3879 909.0951 Red. masses -- 1.1527 1.2205 1.2443 Frc consts -- 0.5456 0.5843 0.6059 IR Inten -- 0.5182 0.5817 0.6199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.02 2 6 -0.02 0.00 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.03 -0.05 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.02 0.02 0.04 -0.04 -0.04 -0.08 5 6 0.01 0.00 -0.01 0.01 0.02 0.03 0.04 0.03 0.06 6 6 -0.01 0.00 -0.01 -0.03 -0.04 -0.06 0.02 0.02 0.03 7 6 0.00 -0.01 0.01 0.01 0.02 0.02 -0.03 -0.03 -0.05 8 6 0.00 0.00 0.00 0.02 0.02 0.03 0.01 0.01 0.02 9 1 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.01 10 1 -0.02 -0.03 -0.04 -0.21 -0.19 -0.35 0.11 0.10 0.18 11 1 0.03 0.03 0.05 0.33 0.32 0.58 -0.05 -0.05 -0.09 12 1 0.01 -0.02 -0.01 -0.22 -0.20 -0.37 -0.27 -0.27 -0.48 13 1 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.33 0.31 0.57 14 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.05 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.03 0.02 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 20 6 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 21 1 -0.16 0.12 0.05 0.00 0.00 0.02 -0.01 0.00 -0.01 22 1 0.45 -0.33 -0.13 -0.01 0.03 0.02 0.00 -0.01 -0.01 23 1 -0.50 0.37 0.15 0.03 -0.02 -0.02 -0.01 0.01 0.01 24 1 0.34 -0.25 -0.09 -0.03 0.03 0.01 0.01 -0.01 0.00 25 1 -0.08 0.07 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 0.02 -0.03 -0.02 -0.03 0.02 0.01 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1012.5539 1023.0780 1024.4105 Red. masses -- 5.7019 6.0289 6.3163 Frc consts -- 3.4443 3.7180 3.9054 IR Inten -- 89.7342 2.4937 6.4773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.16 0.12 0.01 0.05 -0.03 -0.02 -0.07 0.03 2 6 0.28 -0.11 -0.19 -0.07 0.03 0.06 0.06 -0.03 -0.04 3 6 0.18 -0.12 -0.02 -0.05 0.02 0.00 0.05 -0.03 0.00 4 6 -0.02 0.02 0.00 0.07 0.34 -0.22 0.00 0.03 -0.01 5 6 -0.22 -0.02 0.13 0.01 -0.01 0.00 -0.06 -0.01 0.03 6 6 0.08 -0.05 -0.02 0.25 -0.25 0.00 0.03 -0.03 0.00 7 6 0.02 0.14 -0.10 0.01 0.01 -0.01 0.01 0.04 -0.03 8 6 -0.09 -0.01 0.06 -0.30 -0.07 0.21 -0.04 -0.01 0.03 9 1 -0.09 0.04 0.06 -0.27 -0.19 0.25 -0.04 0.00 0.04 10 1 0.05 0.15 -0.09 0.03 -0.01 -0.01 0.02 0.04 -0.03 11 1 0.14 0.03 -0.09 0.24 -0.29 0.03 0.05 -0.01 -0.02 12 1 -0.27 0.11 0.10 0.07 -0.09 0.02 -0.07 0.01 0.03 13 1 -0.04 0.03 0.03 0.11 0.32 -0.28 0.00 0.03 -0.01 14 8 -0.03 0.10 -0.02 0.02 -0.03 0.00 -0.01 0.03 -0.01 15 6 -0.01 -0.04 -0.01 0.01 0.02 0.01 -0.02 -0.05 -0.02 16 6 -0.03 0.01 -0.11 0.00 0.00 -0.02 0.07 -0.03 0.37 17 6 0.03 0.05 -0.02 -0.01 -0.02 0.01 0.04 0.07 -0.06 18 6 0.07 0.06 0.05 0.01 0.01 0.00 -0.22 -0.24 -0.14 19 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.02 -0.01 0.08 20 6 -0.04 -0.07 0.06 -0.01 -0.02 0.01 0.14 0.28 -0.23 21 1 0.01 -0.09 0.08 -0.02 -0.01 0.02 0.14 0.26 -0.28 22 1 0.02 -0.02 0.03 0.00 0.01 -0.02 -0.02 -0.04 0.07 23 1 0.05 0.05 0.10 0.01 0.02 -0.01 -0.24 -0.26 -0.13 24 1 0.06 0.06 0.00 -0.02 -0.02 0.01 0.01 0.06 -0.07 25 1 0.00 -0.02 -0.13 0.02 0.00 -0.02 0.09 -0.11 0.38 26 1 -0.48 -0.12 0.24 0.10 0.04 -0.06 -0.07 0.00 0.06 27 8 -0.08 0.13 0.02 0.03 -0.05 0.00 -0.03 0.05 0.01 28 1 0.16 -0.16 -0.07 -0.04 0.03 0.02 0.04 -0.06 -0.03 40 41 42 A A A Frequencies -- 1067.8573 1071.4721 1121.6346 Red. masses -- 2.3011 2.0572 1.9838 Frc consts -- 1.5460 1.3915 1.4705 IR Inten -- 2.5405 0.7531 33.8914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.01 0.03 -0.01 -0.07 0.12 0.02 2 6 0.00 0.00 0.00 -0.05 0.02 0.03 0.01 -0.02 -0.04 3 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.02 0.00 4 6 0.03 0.00 -0.01 0.07 0.01 -0.04 0.01 -0.03 0.01 5 6 -0.05 -0.03 0.04 -0.08 -0.08 0.09 -0.03 0.00 0.01 6 6 -0.04 0.04 0.00 -0.10 0.09 0.00 0.02 0.01 -0.01 7 6 0.03 0.05 -0.04 0.07 0.10 -0.09 0.00 -0.01 0.00 8 6 0.00 -0.03 0.01 0.01 -0.07 0.03 -0.02 0.01 0.00 9 1 0.05 -0.13 0.04 0.12 -0.36 0.11 -0.07 0.15 -0.03 10 1 0.16 0.01 -0.09 0.39 0.00 -0.22 0.03 -0.02 -0.01 11 1 -0.04 0.05 0.00 -0.12 0.09 0.02 0.07 0.07 -0.08 12 1 0.00 -0.16 0.09 0.05 -0.42 0.21 -0.06 0.08 -0.01 13 1 0.15 -0.05 -0.06 0.37 -0.10 -0.17 0.05 -0.04 0.00 14 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 6 0.02 0.02 0.01 0.00 0.00 0.00 0.04 0.05 -0.04 16 6 0.04 0.06 -0.02 -0.01 -0.02 0.01 0.05 0.04 0.10 17 6 -0.04 -0.10 0.15 0.01 0.03 -0.05 -0.05 -0.07 0.02 18 6 -0.09 -0.10 -0.06 0.03 0.04 0.02 0.01 0.04 -0.07 19 6 0.00 0.07 -0.16 0.00 -0.03 0.06 0.02 0.00 0.07 20 6 0.02 0.01 0.08 -0.01 0.00 -0.03 -0.06 -0.07 -0.01 21 1 0.19 0.09 0.30 -0.08 -0.04 -0.12 -0.26 -0.21 -0.32 22 1 0.21 0.38 -0.21 -0.08 -0.14 0.07 0.11 0.11 0.06 23 1 -0.10 -0.10 -0.08 0.04 0.04 0.02 0.05 0.23 -0.43 24 1 0.13 0.01 0.43 -0.06 -0.02 -0.17 -0.21 -0.19 -0.23 25 1 0.25 0.31 -0.05 -0.09 -0.12 0.02 0.23 0.23 0.08 26 1 -0.08 -0.03 -0.01 0.11 0.02 -0.04 -0.33 0.08 0.08 27 8 0.01 -0.02 0.00 0.01 -0.02 0.00 0.05 -0.10 0.00 28 1 0.01 -0.02 0.00 -0.02 0.02 0.01 -0.04 0.04 0.06 43 44 45 A A A Frequencies -- 1131.8528 1140.3514 1216.3374 Red. masses -- 1.6100 2.5027 1.0699 Frc consts -- 1.2152 1.9175 0.9326 IR Inten -- 8.9472 61.8472 0.0928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.13 0.19 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 0.00 0.00 3 6 0.01 0.04 -0.03 0.06 -0.08 0.02 0.00 0.00 0.00 4 6 0.05 -0.08 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 5 6 -0.06 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.05 -0.05 -0.02 -0.03 0.02 0.00 0.00 0.00 7 6 0.01 -0.07 0.04 0.00 0.07 -0.03 0.00 0.00 0.00 8 6 -0.09 0.04 0.03 0.06 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.21 0.33 -0.06 0.06 -0.03 -0.04 0.00 -0.01 0.00 10 1 0.21 -0.15 -0.04 -0.13 0.12 0.01 0.00 0.00 0.00 11 1 0.27 0.29 -0.31 -0.14 -0.16 0.17 0.00 0.00 0.00 12 1 -0.15 0.21 -0.03 0.04 -0.09 0.03 0.00 0.01 0.00 13 1 0.42 -0.22 -0.12 -0.34 0.14 0.12 0.01 0.00 -0.01 14 8 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.03 0.00 0.04 0.01 0.01 -0.01 16 6 -0.02 -0.02 -0.03 -0.04 -0.04 -0.03 0.00 0.00 0.00 17 6 0.01 0.02 -0.01 0.01 0.03 -0.02 -0.02 -0.01 -0.03 18 6 0.00 -0.01 0.03 0.00 -0.02 0.05 0.00 -0.02 0.05 19 6 -0.01 0.00 -0.03 -0.02 -0.01 -0.05 0.02 0.02 -0.01 20 6 0.03 0.04 0.00 0.04 0.06 0.00 0.01 0.01 0.00 21 1 0.11 0.08 0.11 0.17 0.12 0.15 -0.07 -0.04 -0.11 22 1 -0.07 -0.09 -0.02 -0.15 -0.18 -0.04 0.26 0.36 -0.04 23 1 -0.02 -0.10 0.18 -0.03 -0.15 0.29 -0.06 -0.31 0.60 24 1 0.06 0.06 0.06 0.07 0.06 0.06 -0.26 -0.19 -0.42 25 1 -0.12 -0.16 -0.01 -0.22 -0.30 -0.01 0.10 0.14 -0.02 26 1 -0.05 0.11 0.00 -0.35 0.24 0.06 -0.02 -0.02 0.00 27 8 0.02 -0.04 0.00 0.08 -0.14 0.01 0.00 0.00 0.00 28 1 -0.05 0.06 0.04 -0.11 0.13 0.11 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1217.7910 1233.6781 1233.8579 Red. masses -- 1.0727 1.2506 1.1526 Frc consts -- 0.9373 1.1214 1.0339 IR Inten -- 0.9533 21.6978 1.4829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 0.02 0.02 2 6 0.01 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.01 3 6 0.00 0.01 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.04 -0.02 0.00 -0.03 0.02 -0.01 0.00 0.00 6 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 -0.01 0.04 -0.01 -0.02 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 9 1 -0.02 0.06 -0.02 -0.19 0.46 -0.13 0.00 0.02 0.00 10 1 0.35 -0.12 -0.13 0.47 -0.16 -0.18 -0.01 0.01 0.00 11 1 -0.36 -0.39 0.42 -0.04 -0.06 0.06 0.00 0.00 0.00 12 1 -0.19 0.50 -0.16 0.08 -0.24 0.09 -0.02 0.03 -0.01 13 1 0.24 -0.08 -0.10 -0.38 0.13 0.15 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 -0.06 -0.07 -0.03 -0.04 -0.04 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.04 -0.02 17 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.02 -0.04 0.02 20 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.01 0.04 21 1 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.27 0.17 0.41 22 1 -0.01 -0.01 0.00 0.12 0.16 0.01 -0.26 -0.36 0.05 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 24 1 0.00 0.00 0.00 0.08 0.07 0.10 -0.18 -0.12 -0.31 25 1 -0.01 -0.01 0.00 0.06 0.09 -0.03 0.35 0.46 -0.07 26 1 -0.05 0.00 0.01 0.26 0.15 0.00 0.16 0.10 0.00 27 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1242.0811 1252.7207 1324.9411 Red. masses -- 1.6309 1.8249 2.3838 Frc consts -- 1.4824 1.6873 2.4655 IR Inten -- 15.7688 17.8858 132.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.04 -0.14 -0.03 -0.03 -0.12 -0.01 -0.02 2 6 0.01 -0.02 -0.03 -0.01 0.04 0.05 0.20 -0.06 -0.06 3 6 -0.05 0.06 0.00 0.07 -0.07 -0.02 -0.12 0.15 -0.01 4 6 -0.04 0.02 0.01 0.01 -0.01 0.00 -0.04 0.02 0.02 5 6 0.03 -0.03 0.00 -0.03 0.00 0.02 0.05 0.00 -0.02 6 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 7 6 0.03 -0.04 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.02 8 6 -0.02 0.04 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 9 1 -0.08 0.18 -0.05 -0.06 0.16 -0.05 0.11 -0.34 0.09 10 1 0.37 -0.16 -0.12 -0.01 0.03 -0.01 0.16 -0.11 -0.03 11 1 -0.02 -0.02 0.03 0.00 -0.01 0.00 -0.02 -0.02 0.02 12 1 0.14 -0.29 0.08 -0.07 0.10 -0.02 0.11 -0.16 0.02 13 1 -0.21 0.08 0.08 -0.10 0.02 0.04 0.04 -0.01 -0.02 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.03 15 6 0.09 0.11 0.04 0.11 0.09 0.08 0.01 -0.03 0.09 16 6 0.02 0.02 0.02 0.02 0.02 0.00 -0.01 0.00 -0.02 17 6 -0.03 -0.04 0.00 -0.03 -0.04 0.01 -0.01 0.00 -0.02 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 19 6 -0.03 -0.03 -0.04 -0.02 -0.01 -0.04 0.00 0.01 -0.01 20 6 0.03 0.02 0.03 0.02 0.02 0.00 0.01 0.02 -0.01 21 1 0.07 0.05 0.09 -0.10 -0.06 -0.19 -0.16 -0.10 -0.30 22 1 -0.20 -0.27 -0.02 -0.12 -0.15 -0.03 -0.07 -0.10 -0.01 23 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.02 0.04 24 1 -0.16 -0.13 -0.20 -0.08 -0.08 -0.08 0.07 0.05 0.10 25 1 -0.09 -0.12 0.05 -0.05 -0.09 0.02 0.17 0.22 -0.05 26 1 -0.50 -0.26 0.04 0.66 -0.14 -0.28 0.23 0.58 0.06 27 8 -0.02 0.02 0.00 -0.01 0.01 0.01 0.00 -0.02 0.03 28 1 -0.02 0.02 0.00 0.26 -0.35 -0.13 0.12 -0.11 0.01 52 53 54 A A A Frequencies -- 1346.8728 1367.2543 1393.0827 Red. masses -- 1.6546 1.3349 1.3053 Frc consts -- 1.7684 1.4703 1.4925 IR Inten -- 101.2121 23.2917 1.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.04 0.00 0.00 -0.01 0.04 0.09 0.00 2 6 0.08 -0.05 -0.04 0.04 -0.01 -0.01 0.00 -0.01 -0.01 3 6 -0.04 0.06 -0.01 -0.07 -0.06 0.08 0.00 0.00 0.00 4 6 -0.02 0.00 0.01 -0.05 0.04 0.01 0.00 0.00 0.00 5 6 0.02 0.00 -0.01 0.01 0.04 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.02 -0.03 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 8 6 -0.01 0.02 -0.01 0.03 -0.03 0.00 0.00 0.01 0.00 9 1 0.05 -0.13 0.05 -0.18 0.52 -0.16 0.00 0.01 0.00 10 1 0.10 -0.06 -0.02 -0.27 0.11 0.09 0.02 -0.01 -0.01 11 1 0.00 0.00 0.00 -0.13 -0.15 0.15 0.01 0.01 -0.01 12 1 0.04 -0.05 0.01 0.17 -0.36 0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.49 -0.14 -0.20 0.00 0.00 0.00 14 8 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 15 6 -0.02 0.01 -0.11 0.00 0.00 0.00 -0.02 -0.03 0.03 16 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 -0.06 0.01 17 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.03 18 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.06 19 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.02 0.03 0.00 20 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 0.02 0.05 21 1 0.21 0.13 0.35 0.00 0.00 0.01 -0.18 -0.12 -0.28 22 1 0.14 0.19 0.01 0.00 0.00 0.00 -0.17 -0.24 0.03 23 1 0.01 0.04 -0.08 0.00 0.00 0.00 -0.03 -0.14 0.27 24 1 -0.07 -0.05 -0.11 0.00 0.00 0.00 0.18 0.13 0.27 25 1 -0.17 -0.25 0.05 0.00 0.00 0.00 0.25 0.33 -0.03 26 1 0.20 -0.47 -0.20 0.01 0.04 0.00 -0.14 -0.54 -0.13 27 8 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 28 1 0.26 -0.40 -0.15 0.09 -0.11 -0.03 0.09 -0.14 -0.06 55 56 57 A A A Frequencies -- 1468.6244 1477.1724 1480.6663 Red. masses -- 1.4610 5.4558 6.0859 Frc consts -- 1.8566 7.0141 7.8611 IR Inten -- 98.5504 2.9579 6.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.07 -0.04 0.00 0.05 0.07 0.07 -0.06 2 6 -0.04 -0.01 0.02 0.06 -0.02 -0.01 -0.04 -0.01 0.02 3 6 -0.04 -0.05 0.05 -0.16 -0.16 0.18 0.05 0.05 -0.05 4 6 0.06 -0.01 -0.03 0.19 -0.05 -0.08 -0.07 0.03 0.02 5 6 0.00 0.01 -0.01 -0.05 0.18 -0.07 0.04 -0.09 0.03 6 6 -0.05 -0.04 0.05 -0.14 -0.15 0.16 0.04 0.05 -0.05 7 6 0.03 0.01 -0.02 0.18 -0.05 -0.07 -0.08 0.03 0.03 8 6 0.00 0.03 -0.02 -0.07 0.21 -0.08 0.04 -0.09 0.02 9 1 0.01 0.02 -0.02 0.06 -0.09 0.01 -0.02 0.07 -0.03 10 1 0.04 0.01 -0.03 0.02 0.01 -0.02 0.05 -0.01 -0.02 11 1 0.10 0.12 -0.12 0.18 0.19 -0.21 -0.01 0.00 0.01 12 1 -0.05 0.13 -0.05 0.04 -0.03 -0.01 -0.04 0.10 -0.03 13 1 -0.08 0.05 0.02 -0.03 0.02 0.01 -0.01 0.01 -0.01 14 8 0.01 0.02 -0.01 -0.01 0.03 -0.01 0.01 0.00 -0.01 15 6 -0.01 0.02 -0.03 0.00 -0.06 0.10 -0.04 -0.13 0.22 16 6 -0.01 -0.02 0.01 0.06 0.08 -0.01 0.15 0.20 -0.01 17 6 0.00 0.00 0.01 -0.04 -0.02 -0.07 -0.13 -0.09 -0.22 18 6 0.00 0.01 -0.02 -0.01 -0.05 0.10 -0.02 -0.12 0.23 19 6 -0.01 -0.01 0.01 0.05 0.07 -0.01 0.15 0.21 -0.02 20 6 0.01 0.00 0.02 -0.04 -0.03 -0.08 -0.13 -0.10 -0.20 21 1 0.01 0.01 0.03 0.01 0.01 0.01 0.08 0.04 0.14 22 1 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.08 -0.12 0.02 23 1 0.00 -0.02 0.05 0.01 0.06 -0.12 0.02 0.07 -0.13 24 1 0.01 0.01 0.02 0.01 0.01 0.00 0.09 0.08 0.15 25 1 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.06 -0.07 0.02 26 1 -0.27 0.48 0.14 0.13 -0.43 -0.12 -0.34 -0.10 0.00 27 8 -0.04 -0.01 0.05 0.02 0.01 -0.03 -0.03 0.00 0.03 28 1 0.47 -0.57 -0.12 -0.30 0.36 0.07 0.31 -0.41 -0.11 58 59 60 A A A Frequencies -- 1508.1207 1513.7606 1552.2688 Red. masses -- 2.2787 2.1871 2.2238 Frc consts -- 3.0536 2.9527 3.1570 IR Inten -- 19.5208 5.0009 6.8758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 0.05 -0.04 0.02 0.03 0.01 2 6 -0.03 0.02 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 3 6 0.06 0.07 -0.07 0.02 0.02 -0.02 0.01 -0.01 0.00 4 6 0.07 -0.10 0.01 0.02 -0.03 0.00 -0.01 0.00 0.01 5 6 -0.11 0.10 0.01 -0.03 0.02 0.01 0.00 0.02 -0.01 6 6 0.04 0.06 -0.05 0.01 0.02 -0.02 0.01 -0.01 0.00 7 6 0.13 -0.10 -0.02 0.04 -0.03 0.00 -0.01 0.00 0.01 8 6 -0.10 0.04 0.03 -0.03 0.01 0.01 0.00 0.01 -0.01 9 1 -0.04 -0.16 0.10 -0.02 -0.04 0.02 0.02 -0.06 0.01 10 1 -0.41 0.07 0.19 -0.13 0.02 0.06 0.05 -0.02 -0.01 11 1 -0.32 -0.32 0.36 -0.10 -0.10 0.11 0.01 -0.01 0.00 12 1 0.03 -0.30 0.14 0.00 -0.08 0.04 0.02 -0.05 0.01 13 1 -0.23 -0.01 0.14 -0.08 0.00 0.05 0.05 -0.02 -0.01 14 8 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 -0.04 -0.02 -0.07 0.13 -0.09 -0.10 -0.06 16 6 0.02 0.02 0.03 -0.05 -0.04 -0.08 0.05 0.09 -0.06 17 6 -0.03 -0.04 -0.02 0.08 0.09 0.04 0.06 0.03 0.14 18 6 0.00 0.01 -0.03 -0.01 -0.06 0.11 -0.06 -0.07 -0.04 19 6 0.03 0.04 0.02 -0.07 -0.08 -0.06 0.08 0.13 -0.05 20 6 -0.02 -0.03 0.00 0.06 0.08 -0.01 0.04 0.00 0.12 21 1 0.03 0.00 0.08 -0.07 0.00 -0.23 -0.26 -0.20 -0.33 22 1 -0.06 -0.10 0.04 0.17 0.28 -0.12 -0.29 -0.38 -0.01 23 1 -0.02 -0.09 0.17 0.05 0.27 -0.52 -0.08 -0.08 -0.06 24 1 0.05 0.02 0.12 -0.12 -0.05 -0.31 -0.25 -0.20 -0.35 25 1 -0.04 -0.07 0.04 0.12 0.21 -0.12 -0.27 -0.34 -0.03 26 1 -0.03 0.13 0.04 -0.20 -0.18 -0.04 0.02 0.04 0.01 27 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 28 1 0.09 -0.10 -0.02 0.11 -0.14 -0.04 0.03 -0.03 0.00 61 62 63 A A A Frequencies -- 1554.3965 1653.6752 1660.7130 Red. masses -- 2.2512 5.7856 5.7376 Frc consts -- 3.2047 9.3218 9.3233 IR Inten -- 1.9968 12.5580 0.7599 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 0.02 0.03 -0.03 2 6 -0.05 0.02 0.02 -0.02 0.09 -0.04 -0.01 -0.01 0.01 3 6 0.12 -0.10 -0.02 0.16 0.16 -0.18 0.03 0.03 -0.03 4 6 -0.09 -0.02 0.06 -0.17 -0.03 0.11 -0.03 -0.01 0.02 5 6 -0.03 0.15 -0.06 0.06 0.16 -0.12 0.01 0.03 -0.02 6 6 0.07 -0.07 0.00 -0.20 -0.21 0.23 -0.03 -0.03 0.04 7 6 -0.12 0.01 0.06 0.16 0.07 -0.13 0.03 0.01 -0.02 8 6 -0.01 0.11 -0.05 -0.02 -0.18 0.11 -0.01 -0.03 0.02 9 1 0.22 -0.44 0.10 -0.21 0.25 -0.01 -0.04 0.04 -0.01 10 1 0.38 -0.18 -0.12 -0.15 0.21 -0.03 -0.03 0.04 0.00 11 1 0.07 -0.10 0.01 0.27 0.29 -0.31 0.04 0.05 -0.05 12 1 0.20 -0.42 0.12 0.19 -0.11 -0.05 0.03 -0.02 -0.01 13 1 0.35 -0.18 -0.10 0.20 -0.17 -0.02 0.03 -0.03 0.00 14 8 0.00 0.01 -0.01 0.00 -0.07 0.04 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.00 0.02 -0.04 -0.03 -0.15 0.28 16 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 0.08 0.16 -0.13 17 6 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.03 -0.04 0.21 18 6 0.01 0.01 0.01 -0.01 -0.03 0.06 0.03 0.16 -0.32 19 6 -0.01 -0.02 0.00 0.01 0.02 -0.03 -0.06 -0.14 0.15 20 6 0.00 0.00 -0.01 0.01 0.00 0.03 -0.05 0.02 -0.21 21 1 0.03 0.03 0.04 -0.03 -0.03 -0.02 0.18 0.18 0.12 22 1 0.04 0.05 0.00 -0.02 -0.02 -0.02 0.14 0.13 0.14 23 1 0.01 0.01 0.00 0.01 0.04 -0.07 -0.04 -0.22 0.41 24 1 0.03 0.02 0.04 0.03 0.03 0.01 -0.16 -0.19 -0.06 25 1 0.03 0.04 0.00 0.04 0.04 0.02 -0.18 -0.19 -0.10 26 1 -0.06 0.07 0.02 -0.02 0.02 0.01 -0.14 -0.18 -0.04 27 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.06 -0.08 -0.01 0.03 -0.04 -0.01 0.03 -0.04 -0.01 64 65 66 A A A Frequencies -- 1674.8730 1675.5953 1732.2774 Red. masses -- 5.6635 5.6807 11.0660 Frc consts -- 9.3605 9.3970 19.5648 IR Inten -- 4.8786 7.2372 78.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 0.02 2 6 0.01 0.00 -0.01 0.03 -0.03 0.00 0.06 0.63 -0.41 3 6 -0.08 0.07 0.00 -0.13 0.13 0.00 -0.03 -0.13 0.09 4 6 0.14 -0.09 -0.03 0.21 -0.14 -0.05 0.06 0.02 -0.04 5 6 -0.09 0.13 -0.02 -0.14 0.21 -0.03 -0.02 -0.02 0.03 6 6 0.06 -0.05 0.00 0.09 -0.08 0.00 0.04 0.03 -0.04 7 6 -0.13 0.08 0.03 -0.20 0.13 0.05 -0.05 0.00 0.03 8 6 0.09 -0.13 0.02 0.14 -0.21 0.04 0.03 0.03 -0.03 9 1 -0.03 0.19 -0.08 -0.06 0.31 -0.13 0.05 -0.01 -0.03 10 1 0.17 -0.02 -0.08 0.26 -0.03 -0.13 0.06 -0.04 -0.01 11 1 0.06 -0.07 0.00 0.10 -0.10 0.00 -0.03 -0.04 0.04 12 1 0.03 -0.17 0.08 0.04 -0.27 0.12 -0.06 0.06 0.00 13 1 -0.18 0.02 0.09 -0.28 0.02 0.15 -0.05 0.07 -0.01 14 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.39 0.26 15 6 0.11 0.13 0.07 -0.07 -0.08 -0.05 -0.02 -0.03 0.01 16 6 -0.16 -0.20 -0.03 0.10 0.12 0.02 0.02 0.02 0.00 17 6 0.14 0.13 0.15 -0.09 -0.08 -0.09 -0.01 -0.01 0.00 18 6 -0.07 -0.08 -0.05 0.05 0.05 0.03 0.00 0.01 -0.01 19 6 0.15 0.19 0.04 -0.10 -0.12 -0.03 -0.01 -0.02 0.01 20 6 -0.15 -0.14 -0.17 0.10 0.09 0.11 0.00 0.01 -0.01 21 1 0.15 0.06 0.32 -0.10 -0.04 -0.20 0.04 0.02 0.02 22 1 -0.14 -0.23 0.10 0.09 0.14 -0.06 0.02 0.03 0.01 23 1 -0.09 -0.09 -0.05 0.05 0.06 0.03 0.00 -0.01 0.02 24 1 -0.10 -0.04 -0.25 0.06 0.03 0.16 0.00 0.00 0.01 25 1 0.17 0.26 -0.09 -0.11 -0.16 0.06 -0.02 -0.02 0.00 26 1 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 -0.25 0.00 0.08 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.16 -0.19 -0.03 67 68 69 A A A Frequencies -- 3083.3422 3205.5457 3217.9341 Red. masses -- 1.0849 1.0893 1.0876 Frc consts -- 6.0766 6.5945 6.6356 IR Inten -- 23.3286 6.8239 0.6288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.04 21 1 0.00 0.00 0.00 -0.02 -0.03 0.03 0.29 0.57 -0.43 22 1 0.00 0.00 0.00 -0.02 0.00 -0.06 0.12 -0.04 0.51 23 1 0.00 0.00 0.00 0.06 0.07 0.04 -0.18 -0.19 -0.12 24 1 0.00 0.00 0.00 -0.12 -0.22 0.18 0.05 0.09 -0.07 25 1 0.00 0.00 0.01 -0.20 0.05 -0.92 -0.03 0.01 -0.14 26 1 -0.24 0.27 -0.93 -0.01 0.00 -0.01 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3224.6649 3227.0689 3235.7406 Red. masses -- 1.0867 1.0907 1.0909 Frc consts -- 6.6576 6.6921 6.7293 IR Inten -- 0.1488 2.6425 3.9159 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 5 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.05 -0.01 0.03 6 6 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.05 0.03 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 -0.09 -0.02 0.06 -0.01 0.00 0.00 -0.14 -0.03 0.09 10 1 0.05 0.41 -0.25 0.00 0.00 0.00 0.07 0.55 -0.34 11 1 0.50 -0.48 -0.02 -0.01 0.01 0.00 0.02 -0.03 0.00 12 1 -0.41 -0.07 0.27 0.01 0.00 -0.01 0.54 0.10 -0.36 13 1 0.01 0.13 -0.08 0.00 0.00 0.00 -0.02 -0.22 0.13 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 0.00 -0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 0.01 -0.01 18 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.00 0.01 0.00 21 1 0.00 0.01 -0.01 0.18 0.36 -0.27 -0.03 -0.06 0.05 22 1 0.00 0.00 0.00 -0.05 0.01 -0.18 0.03 -0.01 0.14 23 1 0.01 0.01 0.00 0.39 0.42 0.26 -0.02 -0.02 -0.01 24 1 -0.01 -0.01 0.01 -0.21 -0.38 0.29 -0.06 -0.10 0.08 25 1 0.00 0.00 0.00 0.05 -0.01 0.22 0.01 0.00 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 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 -- 3235.9438 3244.9546 3246.5745 Red. masses -- 1.0948 1.0953 1.0993 Frc consts -- 6.7546 6.7950 6.8268 IR Inten -- 22.3894 12.3196 15.5237 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 -0.02 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 7 6 0.00 0.01 -0.01 0.01 0.04 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.03 0.01 -0.02 0.17 0.04 -0.11 0.00 0.00 0.00 10 1 -0.02 -0.13 0.08 -0.05 -0.40 0.25 0.00 0.02 -0.01 11 1 -0.01 0.01 0.00 0.49 -0.48 -0.02 -0.02 0.02 0.00 12 1 -0.12 -0.02 0.08 0.28 0.06 -0.19 -0.01 0.00 0.01 13 1 0.01 0.05 -0.03 -0.03 -0.31 0.19 0.00 0.02 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.02 0.04 -0.03 0.00 0.00 0.00 -0.02 -0.03 0.03 18 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.04 -0.03 19 6 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.05 20 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 21 1 -0.13 -0.26 0.19 0.00 -0.01 0.01 -0.07 -0.13 0.09 22 1 0.15 -0.04 0.61 0.01 0.00 0.03 0.12 -0.04 0.49 23 1 -0.07 -0.07 -0.05 0.02 0.02 0.01 0.43 0.47 0.29 24 1 -0.25 -0.45 0.35 0.01 0.01 -0.01 0.18 0.33 -0.26 25 1 0.04 -0.01 0.16 0.00 0.00 0.00 -0.02 0.00 -0.10 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 8 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 -- 3255.0944 3263.9305 3623.5439 Red. masses -- 1.0957 1.0935 1.0641 Frc consts -- 6.8404 6.8637 8.2319 IR Inten -- 6.3403 2.8618 87.0987 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 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 -0.01 0.04 0.00 0.00 0.00 9 1 0.05 0.01 -0.04 0.79 0.16 -0.51 0.00 0.00 0.00 10 1 -0.01 -0.06 0.04 0.03 0.24 -0.14 0.00 0.00 0.00 11 1 0.13 -0.12 0.00 -0.06 0.05 0.00 0.00 0.00 0.00 12 1 0.35 0.06 -0.23 -0.04 -0.01 0.02 0.00 0.00 0.00 13 1 0.08 0.75 -0.45 0.00 -0.01 0.01 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 0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 -0.58 0.69 ------------------- - 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 1 and mass 1.00783 Atom 27 has atomic number 8 and mass 15.99491 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 -- 2178.125327 4693.305965 5734.794038 X 0.999996 0.002882 0.000191 Y -0.002878 0.999813 -0.019122 Z -0.000246 0.019122 0.999817 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03977 0.01845 0.01510 Rotational constants (GHZ): 0.82858 0.38454 0.31470 Zero-point vibrational energy 590392.3 (Joules/Mol) 141.10715 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.95 52.16 82.82 134.99 209.18 (Kelvin) 228.19 272.16 361.88 445.79 517.28 561.39 565.60 570.64 593.24 661.98 690.85 720.95 743.55 790.04 904.22 908.37 911.63 983.46 1020.19 1066.01 1075.55 1195.20 1204.62 1244.65 1255.09 1264.53 1270.50 1286.60 1289.58 1296.89 1307.98 1456.84 1471.98 1473.90 1536.41 1541.61 1613.78 1628.48 1640.71 1750.04 1752.13 1774.99 1775.24 1787.08 1802.38 1906.29 1937.85 1967.17 2004.33 2113.02 2125.32 2130.35 2169.85 2177.96 2233.37 2236.43 2379.27 2389.39 2409.77 2410.80 2492.36 4436.24 4612.06 4629.88 4639.57 4643.03 4655.50 4655.80 4668.76 4671.09 4683.35 4696.06 5213.46 Zero-point correction= 0.224869 (Hartree/Particle) Thermal correction to Energy= 0.238326 Thermal correction to Enthalpy= 0.239270 Thermal correction to Gibbs Free Energy= 0.183184 Sum of electronic and zero-point Energies= -688.769273 Sum of electronic and thermal Energies= -688.755816 Sum of electronic and thermal Enthalpies= -688.754872 Sum of electronic and thermal Free Energies= -688.810957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.552 52.768 118.042 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.439 Vibrational 147.774 46.807 43.644 Vibration 1 0.593 1.985 6.306 Vibration 2 0.594 1.982 5.454 Vibration 3 0.596 1.974 4.539 Vibration 4 0.603 1.954 3.579 Vibration 5 0.617 1.908 2.732 Vibration 6 0.621 1.893 2.566 Vibration 7 0.633 1.855 2.236 Vibration 8 0.663 1.760 1.720 Vibration 9 0.699 1.655 1.363 Vibration 10 0.734 1.556 1.124 Vibration 11 0.758 1.491 0.999 Vibration 12 0.760 1.485 0.988 Vibration 13 0.763 1.477 0.975 Vibration 14 0.776 1.443 0.918 Vibration 15 0.818 1.339 0.766 Vibration 16 0.837 1.294 0.710 Vibration 17 0.856 1.248 0.655 Vibration 18 0.872 1.213 0.617 Vibration 19 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.551106D-84 -84.258765 -194.012976 Total V=0 0.149064D+20 19.173373 44.148322 Vib (Bot) 0.165628D-98 -98.780867 -227.451353 Vib (Bot) 1 0.877763D+01 0.943377 2.172207 Vib (Bot) 2 0.570906D+01 0.756565 1.742054 Vib (Bot) 3 0.358847D+01 0.554909 1.277726 Vib (Bot) 4 0.218991D+01 0.340427 0.783863 Vib (Bot) 5 0.139649D+01 0.145038 0.333963 Vib (Bot) 6 0.127522D+01 0.105587 0.243122 Vib (Bot) 7 0.105835D+01 0.024631 0.056714 Vib (Bot) 8 0.775419D+00 -0.110464 -0.254352 Vib (Bot) 9 0.610344D+00 -0.214425 -0.493732 Vib (Bot) 10 0.509970D+00 -0.292455 -0.673403 Vib (Bot) 11 0.460061D+00 -0.337185 -0.776397 Vib (Bot) 12 0.455673D+00 -0.341346 -0.785979 Vib (Bot) 13 0.450500D+00 -0.346305 -0.797396 Vib (Bot) 14 0.428342D+00 -0.368209 -0.847832 Vib (Bot) 15 0.369643D+00 -0.432218 -0.995218 Vib (Bot) 16 0.348264D+00 -0.458092 -1.054796 Vib (Bot) 17 0.327680D+00 -0.484550 -1.115717 Vib (Bot) 18 0.313255D+00 -0.504101 -1.160737 Vib (Bot) 19 0.286044D+00 -0.543568 -1.251610 Vib (V=0) 0.447992D+05 4.651270 10.709945 Vib (V=0) 1 0.929186D+01 0.968103 2.229139 Vib (V=0) 2 0.623091D+01 0.794552 1.829523 Vib (V=0) 3 0.412314D+01 0.615228 1.416614 Vib (V=0) 4 0.274627D+01 0.438743 1.010243 Vib (V=0) 5 0.198330D+01 0.297389 0.684764 Vib (V=0) 6 0.186974D+01 0.271782 0.625801 Vib (V=0) 7 0.167052D+01 0.222851 0.513134 Vib (V=0) 8 0.142265D+01 0.153097 0.352518 Vib (V=0) 9 0.128900D+01 0.110253 0.253866 Vib (V=0) 10 0.121419D+01 0.084287 0.194078 Vib (V=0) 11 0.117945D+01 0.071680 0.165050 Vib (V=0) 12 0.117649D+01 0.070588 0.162535 Vib (V=0) 13 0.117302D+01 0.069304 0.159578 Vib (V=0) 14 0.115839D+01 0.063855 0.147031 Vib (V=0) 15 0.112180D+01 0.049916 0.114935 Vib (V=0) 16 0.110933D+01 0.045062 0.103760 Vib (V=0) 17 0.109781D+01 0.040526 0.093315 Vib (V=0) 18 0.109002D+01 0.037436 0.086200 Vib (V=0) 19 0.107604D+01 0.031828 0.073287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.274086D+07 6.437886 14.823781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001950 0.000000491 -0.000001184 2 6 -0.000002340 -0.000000406 -0.000003818 3 6 0.000001368 0.000001489 0.000001756 4 6 -0.000000561 -0.000000795 0.000001515 5 6 -0.000001840 0.000000617 0.000000740 6 6 0.000002168 -0.000000957 -0.000000176 7 6 0.000000428 0.000001488 -0.000000381 8 6 0.000001014 -0.000001717 -0.000001560 9 1 -0.000000529 0.000000914 -0.000000042 10 1 0.000000071 -0.000000684 0.000000510 11 1 -0.000000791 0.000000853 0.000000169 12 1 0.000000841 -0.000000243 -0.000000494 13 1 0.000000417 0.000000188 -0.000001199 14 8 -0.000001985 0.000000340 0.000000101 15 6 0.000009237 -0.000001911 0.000006013 16 6 -0.000010496 -0.000001904 -0.000009668 17 6 0.000013363 0.000002354 0.000011942 18 6 -0.000013543 -0.000003024 -0.000011661 19 6 0.000009339 0.000005891 0.000011342 20 6 -0.000009630 -0.000003144 -0.000006764 21 1 0.000001582 0.000000166 0.000002436 22 1 -0.000003078 -0.000002098 -0.000003814 23 1 0.000004706 0.000000860 0.000004696 24 1 -0.000004234 -0.000001648 -0.000004079 25 1 0.000003486 -0.000000868 0.000002753 26 1 -0.000000167 0.000001500 0.000000000 27 8 0.000001031 -0.000000406 -0.000001081 28 1 0.000002093 0.000002654 0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013543 RMS 0.000004379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006925 RMS 0.000001549 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 --- 0.00131 0.00313 0.00431 0.00897 0.00974 Eigenvalues --- 0.01374 0.01471 0.01559 0.01572 0.01747 Eigenvalues --- 0.01970 0.02061 0.02137 0.02210 0.02243 Eigenvalues --- 0.02254 0.02311 0.02318 0.02323 0.02371 Eigenvalues --- 0.02561 0.02587 0.03464 0.06305 0.07237 Eigenvalues --- 0.07865 0.11467 0.11472 0.11789 0.11868 Eigenvalues --- 0.12163 0.12302 0.12712 0.12740 0.13145 Eigenvalues --- 0.13222 0.16544 0.17952 0.18461 0.18833 Eigenvalues --- 0.19479 0.19585 0.19624 0.19735 0.19915 Eigenvalues --- 0.20242 0.21300 0.23544 0.30432 0.31836 Eigenvalues --- 0.33447 0.33855 0.34360 0.35686 0.36327 Eigenvalues --- 0.36719 0.36823 0.36844 0.36855 0.36892 Eigenvalues --- 0.37035 0.37065 0.37398 0.40015 0.40815 Eigenvalues --- 0.41605 0.42710 0.42768 0.43136 0.45882 Eigenvalues --- 0.48320 0.48567 0.48618 0.48680 0.48785 Eigenvalues --- 0.52003 0.52123 0.78732 Angle between quadratic step and forces= 50.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008641 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89519 0.00000 0.00000 -0.00001 -0.00001 2.89518 R2 2.86375 -0.00001 0.00000 -0.00001 -0.00001 2.86374 R3 2.07718 0.00000 0.00000 -0.00001 -0.00001 2.07717 R4 2.67339 0.00000 0.00000 0.00000 0.00000 2.67338 R5 2.80485 0.00000 0.00000 0.00001 0.00001 2.80486 R6 2.33767 0.00000 0.00000 0.00000 0.00000 2.33767 R7 2.65216 0.00000 0.00000 0.00000 0.00000 2.65216 R8 2.65151 0.00000 0.00000 0.00000 0.00000 2.65151 R9 2.63039 0.00000 0.00000 0.00000 0.00000 2.63039 R10 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R11 2.64236 0.00000 0.00000 0.00000 0.00000 2.64236 R12 2.05456 0.00000 0.00000 0.00000 0.00000 2.05456 R13 2.63933 0.00000 0.00000 0.00000 0.00000 2.63933 R14 2.05494 0.00000 0.00000 0.00000 0.00000 2.05494 R15 2.63554 0.00000 0.00000 0.00000 0.00000 2.63555 R16 2.05448 0.00000 0.00000 0.00000 0.00000 2.05448 R17 2.05075 0.00000 0.00000 0.00000 0.00000 2.05076 R18 2.64273 0.00000 0.00000 0.00000 0.00000 2.64273 R19 2.64725 0.00000 0.00000 0.00001 0.00001 2.64726 R20 2.63920 0.00000 0.00000 0.00000 0.00000 2.63919 R21 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R22 2.63842 0.00000 0.00000 0.00001 0.00001 2.63843 R23 2.05513 0.00000 0.00000 0.00000 0.00000 2.05512 R24 2.64186 0.00000 0.00000 0.00000 0.00000 2.64186 R25 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R26 2.63472 0.00000 0.00000 0.00000 0.00000 2.63472 R27 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R28 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R29 1.85490 0.00000 0.00000 0.00000 0.00000 1.85490 A1 1.89834 0.00000 0.00000 -0.00004 -0.00004 1.89830 A2 1.90922 0.00000 0.00000 0.00003 0.00003 1.90925 A3 1.90742 0.00000 0.00000 0.00000 0.00000 1.90742 A4 1.91206 0.00000 0.00000 0.00000 0.00000 1.91206 A5 1.94346 0.00000 0.00000 0.00003 0.00003 1.94349 A6 1.89313 0.00000 0.00000 -0.00001 -0.00001 1.89312 A7 2.11277 0.00000 0.00000 -0.00001 -0.00001 2.11277 A8 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 A9 2.11829 0.00000 0.00000 0.00001 0.00001 2.11829 A10 2.05521 0.00000 0.00000 0.00000 0.00000 2.05521 A11 2.13677 0.00000 0.00000 -0.00001 -0.00001 2.13677 A12 2.09081 0.00000 0.00000 0.00000 0.00000 2.09082 A13 2.09571 0.00000 0.00000 0.00000 0.00000 2.09570 A14 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 A15 2.11679 0.00000 0.00000 0.00001 0.00001 2.11680 A16 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A17 2.09196 0.00000 0.00000 0.00001 0.00001 2.09197 A18 2.09490 0.00000 0.00000 -0.00001 -0.00001 2.09490 A19 2.09292 0.00000 0.00000 0.00000 0.00000 2.09293 A20 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A21 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A22 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A23 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A24 2.08867 0.00000 0.00000 0.00000 0.00000 2.08867 A25 2.09047 0.00000 0.00000 0.00000 0.00000 2.09047 A26 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A27 2.08534 0.00000 0.00000 0.00000 0.00000 2.08534 A28 2.11386 0.00000 0.00000 0.00000 0.00000 2.11386 A29 2.08378 0.00000 0.00000 -0.00001 -0.00001 2.08378 A30 2.08402 0.00000 0.00000 0.00000 0.00000 2.08402 A31 2.10134 0.00000 0.00000 0.00000 0.00000 2.10134 A32 2.08740 0.00000 0.00000 0.00000 0.00000 2.08739 A33 2.09441 0.00000 0.00000 0.00001 0.00001 2.09442 A34 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A35 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A36 2.09648 0.00000 0.00000 0.00000 0.00000 2.09647 A37 2.09181 0.00000 0.00000 0.00000 0.00000 2.09182 A38 2.09578 0.00000 0.00000 -0.00001 -0.00001 2.09577 A39 2.09559 0.00000 0.00000 0.00001 0.00001 2.09559 A40 2.09691 0.00000 0.00000 0.00000 0.00000 2.09691 A41 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A42 2.09142 0.00000 0.00000 0.00000 -0.00001 2.09141 A43 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A44 2.08853 0.00000 0.00000 0.00000 0.00000 2.08853 A45 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A46 1.82184 -0.00001 0.00000 -0.00003 -0.00003 1.82180 D1 -1.23242 0.00000 0.00000 -0.00011 -0.00011 -1.23253 D2 1.88197 0.00000 0.00000 -0.00014 -0.00014 1.88183 D3 0.85543 0.00000 0.00000 -0.00012 -0.00012 0.85532 D4 -2.31336 0.00000 0.00000 -0.00015 -0.00015 -2.31351 D5 2.92571 0.00000 0.00000 -0.00011 -0.00011 2.92559 D6 -0.24309 0.00000 0.00000 -0.00014 -0.00014 -0.24323 D7 2.28957 0.00000 0.00000 0.00009 0.00009 2.28966 D8 -0.91158 0.00000 0.00000 -0.00008 -0.00008 -0.91166 D9 0.20348 0.00000 0.00000 0.00009 0.00009 0.20357 D10 -2.99766 0.00000 0.00000 -0.00008 -0.00008 -2.99775 D11 -1.89066 0.00000 0.00000 0.00008 0.00008 -1.89059 D12 1.19137 0.00000 0.00000 -0.00009 -0.00009 1.19128 D13 0.22017 0.00000 0.00000 0.00022 0.00022 0.22039 D14 -1.87744 0.00000 0.00000 0.00026 0.00026 -1.87718 D15 2.30044 0.00000 0.00000 0.00025 0.00025 2.30069 D16 -3.09695 0.00000 0.00000 0.00010 0.00010 -3.09685 D17 0.01453 0.00000 0.00000 0.00009 0.00009 0.01462 D18 0.07288 0.00000 0.00000 0.00013 0.00013 0.07302 D19 -3.09882 0.00000 0.00000 0.00012 0.00012 -3.09870 D20 3.12046 0.00000 0.00000 0.00001 0.00001 3.12048 D21 -0.02453 0.00000 0.00000 0.00000 0.00000 -0.02453 D22 0.00816 0.00000 0.00000 0.00003 0.00003 0.00818 D23 -3.13683 0.00000 0.00000 0.00001 0.00001 -3.13683 D24 -3.12089 0.00000 0.00000 -0.00002 -0.00002 -3.12091 D25 0.05667 0.00000 0.00000 0.00004 0.00004 0.05671 D26 -0.01000 0.00000 0.00000 -0.00003 -0.00003 -0.01003 D27 -3.11563 0.00000 0.00000 0.00003 0.00003 -3.11560 D28 -0.00645 0.00000 0.00000 -0.00002 -0.00002 -0.00647 D29 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D30 3.13863 0.00000 0.00000 0.00000 0.00000 3.13862 D31 0.00347 0.00000 0.00000 0.00003 0.00003 0.00350 D32 0.00660 0.00000 0.00000 0.00002 0.00002 0.00662 D33 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14144 D34 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D35 -0.00627 0.00000 0.00000 -0.00005 -0.00005 -0.00632 D36 -0.00850 0.00000 0.00000 -0.00003 -0.00003 -0.00853 D37 3.13632 0.00000 0.00000 0.00000 0.00000 3.13632 D38 3.13951 0.00000 0.00000 0.00002 0.00002 3.13953 D39 0.00115 0.00000 0.00000 0.00005 0.00005 0.00119 D40 0.01021 0.00000 0.00000 0.00003 0.00003 0.01024 D41 3.11628 0.00000 0.00000 -0.00003 -0.00003 3.11626 D42 -3.13460 0.00000 0.00000 0.00000 0.00000 -3.13460 D43 -0.02853 0.00000 0.00000 -0.00006 -0.00006 -0.02858 D44 3.10482 0.00000 0.00000 0.00009 0.00009 3.10491 D45 -0.02699 0.00000 0.00000 -0.00022 -0.00022 -0.02721 D46 0.02279 0.00000 0.00000 0.00026 0.00026 0.02305 D47 -3.10902 0.00000 0.00000 -0.00005 -0.00005 -3.10907 D48 -3.10437 0.00000 0.00000 -0.00008 -0.00008 -3.10445 D49 0.03432 0.00000 0.00000 0.00019 0.00019 0.03451 D50 -0.02130 0.00000 0.00000 -0.00025 -0.00025 -0.02155 D51 3.11738 0.00000 0.00000 0.00002 0.00002 3.11741 D52 -0.01158 0.00000 0.00000 -0.00029 -0.00029 -0.01187 D53 -3.13957 0.00000 0.00000 0.00008 0.00008 -3.13949 D54 3.12019 0.00000 0.00000 0.00002 0.00002 3.12022 D55 -0.00780 0.00000 0.00000 0.00040 0.00040 -0.00740 D56 -0.00130 0.00000 0.00000 0.00031 0.00031 -0.00099 D57 -3.14071 0.00000 0.00000 -0.00009 -0.00009 -3.14080 D58 3.12667 0.00000 0.00000 -0.00007 -0.00007 3.12660 D59 -0.01274 0.00000 0.00000 -0.00047 -0.00047 -0.01321 D60 0.00274 0.00000 0.00000 -0.00029 -0.00029 0.00245 D61 -3.13532 0.00000 0.00000 0.00005 0.00005 -3.13528 D62 -3.14103 0.00000 0.00000 0.00011 0.00011 -3.14092 D63 0.00409 0.00000 0.00000 0.00045 0.00045 0.00454 D64 0.00864 0.00000 0.00000 0.00027 0.00027 0.00891 D65 -3.13003 0.00000 0.00000 -0.00001 -0.00001 -3.13004 D66 -3.13647 0.00000 0.00000 -0.00007 -0.00007 -3.13654 D67 0.00804 0.00000 0.00000 -0.00035 -0.00035 0.00769 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-7.606190D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5321 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0992 -DE/DX = 0.0 ! ! R4 R(1,27) 1.4147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4843 -DE/DX = 0.0 ! ! R6 R(2,14) 1.237 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4035 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4031 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0872 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3967 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0874 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3947 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0872 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3985 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4009 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3966 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0895 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3962 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0875 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0873 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3942 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0875 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0886 -DE/DX = 0.0 ! ! R29 R(27,28) 0.9816 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7669 -DE/DX = 0.0 ! ! A2 A(2,1,26) 109.3905 -DE/DX = 0.0 ! ! A3 A(2,1,27) 109.2872 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.5531 -DE/DX = 0.0 ! ! A5 A(15,1,27) 111.3523 -DE/DX = 0.0 ! ! A6 A(26,1,27) 108.4682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.053 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.5593 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.3689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.755 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.428 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.7947 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0751 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.6413 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2833 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1093 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.8605 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0292 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9157 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.075 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0083 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.3264 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0016 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.6718 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.7753 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.7119 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.481 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.1154 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.3921 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.4055 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3978 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.599 -DE/DX = 0.0 ! ! A33 A(17,16,25) 120.0008 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9609 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.9153 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1192 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.8521 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.0794 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0684 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1442 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0263 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.8293 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.2272 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6638 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.1088 -DE/DX = 0.0 ! ! A46 A(1,27,28) 104.3835 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -70.6124 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 107.8289 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 49.0126 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -132.546 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 167.6306 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -13.9281 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 131.1825 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -52.2298 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 11.6588 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -171.7535 -DE/DX = 0.0 ! ! D11 D(27,1,15,16) -108.3271 -DE/DX = 0.0 ! ! D12 D(27,1,15,20) 68.2606 -DE/DX = 0.0 ! ! D13 D(2,1,27,28) 12.6147 -DE/DX = 0.0 ! ! D14 D(15,1,27,28) -107.5692 -DE/DX = 0.0 ! ! D15 D(26,1,27,28) 131.8055 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -177.4424 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 0.8323 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) 4.1759 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) -177.5494 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7892 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.4054 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.4673 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.7273 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.8138 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 3.247 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.5731 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) -178.5124 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.3698 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 179.9988 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.83 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.1987 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.378 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.99 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) -179.9913 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3593 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.487 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.6979 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.8807 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0656 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.585 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 178.5498 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5993 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -1.6345 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.893 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.5466 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 1.3058 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -178.1338 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.8673 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.9663 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -1.2206 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 178.613 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.6633 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) -179.8842 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 178.774 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4469 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.0742 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) -179.9494 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.1451 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) -0.7301 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1571 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.6408 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9677 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2343 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.4952 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.3377 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.7065 -DE/DX = 0.0 ! ! 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EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 2 days 9 hours 4 minutes 25.6 seconds. File lengths (MBytes): RWF= 32322 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 17 19:19:14 2018.