Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632221/Gau-8314.inp" -scrdir="/scratch/webmo-13362/632221/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8315. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C14H12O2 benzoin J (PCM=ethanol) -------------------------------- 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 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 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 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.54082 B2 1.48288 B3 1.40001 B4 1.38933 B5 1.3918 B6 1.39431 B7 1.40179 B8 1.08202 B9 1.08302 B10 1.08335 B11 1.08285 B12 1.08095 B13 1.22265 B14 1.52243 B15 1.39402 B16 1.39273 B17 1.39094 B18 1.39353 B19 1.39722 B20 1.08423 B21 1.08348 B22 1.08338 B23 1.08346 B24 1.08457 B25 1.41956 B26 0.9744 B27 1.0937 A1 121.10295 A2 122.46901 A3 120.27908 A4 120.08299 A5 120.06108 A6 119.16596 A7 118.95021 A8 119.9505 A9 119.98709 A10 119.77211 A11 118.97095 A12 117.27414 A13 111.84489 A14 120.28674 A15 120.586 A16 120.03107 A17 119.72166 A18 119.05015 A19 120.01829 A20 119.78409 A21 120.11354 A22 120.17347 A23 119.74746 A24 108.56062 A25 105.48924 A26 108.46719 D1 11.99891 D2 178.77933 D3 0.38565 D4 -0.25271 D5 -0.10705 D6 179.93293 D7 -179.61997 D8 179.79719 D9 -179.58919 D10 179.87676 D11 -179.65242 D12 67.83985 D13 8.09326 D14 -177.92697 D15 -0.00461 D16 0.15962 D17 -0.15194 D18 -179.4797 D19 179.88254 D20 179.96135 D21 -179.59351 D22 179.3907 D23 -169.30027 D24 -10.00189 D25 -52.10801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 estimate D2E/DX2 ! ! R2 R(1,15) 1.5224 estimate D2E/DX2 ! ! R3 R(1,26) 1.4196 estimate D2E/DX2 ! ! R4 R(1,28) 1.0937 estimate D2E/DX2 ! ! R5 R(2,3) 1.4829 estimate D2E/DX2 ! ! R6 R(2,14) 1.2226 estimate D2E/DX2 ! ! R7 R(3,4) 1.4 estimate D2E/DX2 ! ! R8 R(3,8) 1.4018 estimate D2E/DX2 ! ! R9 R(4,5) 1.3893 estimate D2E/DX2 ! ! R10 R(4,13) 1.081 estimate D2E/DX2 ! ! R11 R(5,6) 1.3918 estimate D2E/DX2 ! ! R12 R(5,12) 1.0828 estimate D2E/DX2 ! ! R13 R(6,7) 1.3943 estimate D2E/DX2 ! ! R14 R(6,11) 1.0834 estimate D2E/DX2 ! ! R15 R(7,8) 1.3862 estimate D2E/DX2 ! ! R16 R(7,10) 1.083 estimate D2E/DX2 ! ! R17 R(8,9) 1.082 estimate D2E/DX2 ! ! R18 R(15,16) 1.394 estimate D2E/DX2 ! ! R19 R(15,20) 1.3972 estimate D2E/DX2 ! ! R20 R(16,17) 1.3927 estimate D2E/DX2 ! ! R21 R(16,25) 1.0846 estimate D2E/DX2 ! ! R22 R(17,18) 1.3909 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3935 estimate D2E/DX2 ! ! R25 R(18,23) 1.0834 estimate D2E/DX2 ! ! R26 R(19,20) 1.3899 estimate D2E/DX2 ! ! R27 R(19,22) 1.0835 estimate D2E/DX2 ! ! R28 R(20,21) 1.0842 estimate D2E/DX2 ! ! R29 R(26,27) 0.9744 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.8449 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.5606 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.4672 estimate D2E/DX2 ! ! A4 A(15,1,26) 111.0382 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.7621 estimate D2E/DX2 ! ! A6 A(26,1,28) 108.0637 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1029 estimate D2E/DX2 ! ! A8 A(1,2,14) 117.2741 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.622 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.469 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.356 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.166 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2791 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.748 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.9709 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.083 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7721 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1449 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0611 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9518 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.9871 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.9611 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0884 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9505 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.4478 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.9502 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.6015 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.2867 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.6252 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0502 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.586 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.7475 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.665 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0311 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.795 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1735 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7217 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1647 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1135 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.1483 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0675 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7841 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.4624 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.0183 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.5183 estimate D2E/DX2 ! ! A46 A(1,26,27) 105.4892 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 67.8399 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -111.8126 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -169.3003 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 11.0473 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -52.108 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 128.2396 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 8.0933 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -169.6464 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -113.3473 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 68.913 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 127.8681 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -49.8715 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -10.0019 estimate D2E/DX2 ! ! D14 D(15,1,26,27) 113.3439 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -127.452 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 11.9989 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -169.1061 estimate D2E/DX2 ! ! D18 D(14,2,3,4) -168.3639 estimate D2E/DX2 ! ! D19 D(14,2,3,8) 10.5311 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 178.7793 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.7026 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.107 estimate D2E/DX2 ! ! D23 D(8,3,4,13) -179.589 estimate D2E/DX2 ! ! D24 D(2,3,8,7) -179.2393 estimate D2E/DX2 ! ! D25 D(2,3,8,9) 1.0006 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -0.3069 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 179.9329 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.3856 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -179.5892 estimate D2E/DX2 ! ! D30 D(13,4,5,6) 179.8768 estimate D2E/DX2 ! ! D31 D(13,4,5,12) -0.0981 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.2527 estimate D2E/DX2 ! ! D33 D(4,5,6,11) 179.7899 estimate D2E/DX2 ! ! D34 D(12,5,6,7) 179.722 estimate D2E/DX2 ! ! D35 D(12,5,6,11) -0.2353 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.1602 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.9007 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.7972 estimate D2E/DX2 ! ! D39 D(11,6,7,10) -0.142 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.4408 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.8031 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -179.62 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 0.1362 estimate D2E/DX2 ! ! D44 D(1,15,16,17) -177.927 estimate D2E/DX2 ! ! D45 D(1,15,16,25) 1.6157 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.1519 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.3907 estimate D2E/DX2 ! ! D48 D(1,15,20,19) 177.9221 estimate D2E/DX2 ! ! D49 D(1,15,20,21) -1.7124 estimate D2E/DX2 ! ! D50 D(16,15,20,19) 0.1548 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.4797 estimate D2E/DX2 ! ! D52 D(15,16,17,18) -0.0046 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.7495 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.5476 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.2065 estimate D2E/DX2 ! ! D56 D(16,17,18,19) 0.1596 estimate D2E/DX2 ! ! D57 D(16,17,18,23) -179.9585 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.5935 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.2883 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.1567 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.9597 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9613 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.0778 estimate D2E/DX2 ! ! D64 D(18,19,20,15) -0.0013 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.635 estimate D2E/DX2 ! ! D66 D(22,19,20,15) 179.8825 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.4811 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of 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 1.540821 3 6 0 1.269705 0.000000 2.306845 4 6 0 2.510071 0.245555 1.705836 5 6 0 3.669113 0.259549 2.471784 6 6 0 3.603135 0.021116 3.841422 7 6 0 2.372805 -0.227130 4.448685 8 6 0 1.214008 -0.233137 3.687986 9 1 0 0.253414 -0.421455 4.149042 10 1 0 2.321141 -0.414311 5.514155 11 1 0 4.508655 0.029164 4.436083 12 1 0 4.623345 0.456939 1.999521 13 1 0 2.581858 0.435018 0.644040 14 8 0 -1.086697 -0.006592 2.101096 15 6 0 0.533020 -1.308726 -0.566488 16 6 0 0.789479 -2.387700 0.278102 17 6 0 1.317534 -3.573264 -0.227150 18 6 0 1.593905 -3.689071 -1.585429 19 6 0 1.343304 -2.613749 -2.435608 20 6 0 0.816341 -1.431491 -1.929161 21 1 0 0.630917 -0.599222 -2.598858 22 1 0 1.557095 -2.697609 -3.494467 23 1 0 2.004070 -4.610537 -1.980885 24 1 0 1.515683 -4.402416 0.441522 25 1 0 0.583110 -2.301308 1.339350 26 8 0 -1.322328 0.249850 -0.451857 27 1 0 -1.884236 0.190048 0.341950 28 1 0 0.637134 0.818671 -0.346443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540821 0.000000 3 C 2.633189 1.482884 0.000000 4 C 3.044771 2.527446 1.400005 0.000000 5 C 4.431644 3.794265 2.419034 1.389334 0.000000 6 C 5.266836 4.275020 2.792896 2.409542 1.391802 7 C 5.047038 3.759982 2.419896 2.786664 2.413589 8 C 3.889654 2.477597 1.401786 2.416163 2.783779 9 H 4.178085 2.654178 2.145731 3.392146 3.865742 10 H 5.997104 4.620253 3.400590 3.869679 3.395165 11 H 6.325160 5.358299 3.876248 3.390488 2.148577 12 H 5.057884 4.668460 3.398550 2.144029 1.082845 13 H 2.696298 2.767571 2.162384 1.080953 2.133907 14 O 2.365493 1.222645 2.365377 3.627195 4.777653 15 C 1.522426 2.537247 3.242146 3.389392 4.639575 16 C 2.530164 2.814045 3.169784 3.454402 4.484692 17 C 3.815195 4.198789 4.380826 4.443193 5.244485 18 C 4.320112 5.091485 5.372537 5.210861 6.029848 19 C 3.816849 4.944506 5.415530 5.166094 6.143918 20 C 2.537172 3.841400 4.494269 4.346770 5.510557 21 H 2.740654 4.230137 4.983276 4.772343 5.973234 22 H 4.681125 5.920790 6.404288 6.050911 6.985810 23 H 5.403448 6.138058 6.338846 6.117972 6.805613 24 H 4.676912 4.784038 4.787609 4.918428 5.522060 25 H 2.725783 2.382567 2.589108 3.214655 4.166991 26 O 1.419560 2.404525 3.793613 4.398061 5.784657 27 H 1.924420 2.241373 3.720790 4.601434 5.948168 28 H 1.093703 2.153585 2.847860 2.836935 4.177070 6 7 8 9 10 6 C 0.000000 7 C 1.394313 0.000000 8 C 2.407513 1.386186 0.000000 9 H 3.392806 2.149271 1.082024 0.000000 10 H 2.152009 1.083020 2.143237 2.477716 0.000000 11 H 1.083352 2.151209 3.388680 4.288651 2.478735 12 H 2.150203 3.395775 3.866613 4.948567 4.290907 13 H 3.381948 3.867489 3.403388 4.294210 4.950491 14 O 5.002403 4.186641 2.804066 2.482356 4.840307 15 C 5.533874 5.450378 4.440853 4.806417 6.400904 16 C 5.139680 4.956688 4.055820 4.374662 5.801423 17 C 5.890401 5.845823 5.147373 5.497027 6.629389 18 C 6.874098 7.000162 6.316384 6.734864 7.852199 19 C 7.172898 7.358622 6.571334 7.025072 8.306168 20 C 6.570839 6.674578 5.757302 6.187214 7.661726 21 H 7.120120 7.269147 6.324430 6.760789 8.289272 22 H 8.086595 8.358368 7.601246 8.081069 9.324832 23 H 7.609762 7.790353 7.205687 7.628185 8.595608 24 H 5.956879 5.850216 5.292770 5.584539 6.502718 25 H 4.557914 4.144055 3.192406 3.396604 4.900052 26 O 6.537948 6.156041 4.878993 4.909367 7.022057 27 H 6.510460 5.929731 4.579755 4.408790 6.693441 28 H 5.193407 5.205719 4.209002 4.679160 6.221152 11 12 13 14 15 11 H 0.000000 12 H 2.476486 0.000000 13 H 4.272804 2.450607 0.000000 14 O 6.063119 5.729726 3.971943 0.000000 15 C 6.528502 5.141278 2.950214 3.381573 0.000000 16 C 6.079664 5.074819 3.363670 3.537374 1.394018 17 C 6.701230 5.668244 4.292297 4.891033 2.420485 18 C 7.653735 6.262490 4.791106 5.859756 2.798172 19 C 8.014024 6.313332 4.507020 5.769216 2.419351 20 C 7.502202 5.787400 3.636245 4.679194 1.397219 21 H 8.057426 6.180619 3.923291 5.038946 2.154881 22 H 8.890479 7.038250 5.290627 6.748446 3.398645 23 H 8.305254 6.955829 5.716791 6.885616 3.881555 24 H 6.674826 5.974802 4.957672 5.371204 3.398916 25 H 5.516409 4.936320 3.459181 2.938406 2.149406 26 O 7.611900 6.434529 4.059304 2.576597 2.425822 27 H 7.593212 6.720668 4.482998 1.941476 2.985750 28 H 6.203592 4.639426 2.215897 3.105334 2.141280 16 17 18 19 20 16 C 0.000000 17 C 1.392725 0.000000 18 C 2.411103 1.390940 0.000000 19 C 2.778856 2.408033 1.393529 0.000000 20 C 2.405632 2.781228 2.412349 1.389933 0.000000 21 H 3.391267 3.865407 3.391394 2.143004 1.084227 22 H 3.862324 3.391094 2.151459 1.083476 2.145216 23 H 3.394003 2.150082 1.083383 2.151871 3.394070 24 H 2.147827 1.083457 2.150236 3.392186 3.864662 25 H 1.084573 2.147364 3.391449 3.863395 3.390301 26 O 3.456767 4.651405 5.030358 4.386464 3.095681 27 H 3.714514 4.973703 5.555162 5.098345 3.883355 28 H 3.270181 4.445928 4.771817 4.079804 2.756872 21 22 23 24 25 21 H 0.000000 22 H 2.462346 0.000000 23 H 4.284634 2.479922 0.000000 24 H 4.948839 4.289533 2.479898 0.000000 25 H 4.290555 4.946866 4.286680 2.467882 0.000000 26 O 3.024186 5.122115 6.084917 5.522319 3.653426 27 H 3.949341 5.907572 6.600007 5.714900 3.645471 28 H 2.661547 4.808389 5.832342 5.352802 3.546701 26 27 28 26 O 0.000000 27 H 0.974395 0.000000 28 H 2.043077 2.688189 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 -0.752654 1.412794 -0.633516 2 6 0 0.588556 1.445958 0.124233 3 6 0 1.601991 0.380128 -0.065244 4 6 0 1.518060 -0.561832 -1.097562 5 6 0 2.506948 -1.526021 -1.248195 6 6 0 3.583476 -1.564863 -0.366894 7 6 0 3.674489 -0.632728 0.666038 8 6 0 2.693507 0.335537 0.813170 9 1 0 2.755442 1.065905 1.609099 10 1 0 4.511153 -0.663543 1.353042 11 1 0 4.351616 -2.319739 -0.484264 12 1 0 2.437237 -2.246468 -2.053584 13 1 0 0.691022 -0.546899 -1.793440 14 8 0 0.776864 2.380891 0.889284 15 6 0 -1.636294 0.262540 -0.171043 16 6 0 -1.273056 -0.501570 0.936874 17 6 0 -2.054300 -1.581931 1.339567 18 6 0 -3.208599 -1.907249 0.634955 19 6 0 -3.576598 -1.150161 -0.475593 20 6 0 -2.795370 -0.072432 -0.875712 21 1 0 -3.088030 0.506007 -1.744795 22 1 0 -4.474265 -1.399001 -1.028940 23 1 0 -3.818281 -2.746785 0.946705 24 1 0 -1.757781 -2.169610 2.200141 25 1 0 -0.370246 -0.257682 1.486194 26 8 0 -1.404649 2.660768 -0.452924 27 1 0 -0.891582 3.125591 0.232749 28 1 0 -0.544937 1.289924 -1.700260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8433536 0.3857094 0.3122278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.6487437262 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.53D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.11D-07 NBFU= 503 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 13649067. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 5.18D-15 for 1672 181. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2117 1120. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.370599518 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0041 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14255 -19.13207 -10.28469 -10.24626 -10.20217 Alpha occ. eigenvalues -- -10.19742 -10.19446 -10.19410 -10.19351 -10.18969 Alpha occ. eigenvalues -- -10.18928 -10.18327 -10.18321 -10.18213 -10.18180 Alpha occ. eigenvalues -- -10.18124 -1.08232 -1.02932 -0.88180 -0.87147 Alpha occ. eigenvalues -- -0.79882 -0.77347 -0.76802 -0.75886 -0.71145 Alpha occ. eigenvalues -- -0.65111 -0.62775 -0.61979 -0.60300 -0.57252 Alpha occ. eigenvalues -- -0.54912 -0.53301 -0.51544 -0.48996 -0.47747 Alpha occ. eigenvalues -- -0.47365 -0.46405 -0.45891 -0.45174 -0.44177 Alpha occ. eigenvalues -- -0.43425 -0.43215 -0.41165 -0.38441 -0.38187 Alpha occ. eigenvalues -- -0.37738 -0.36999 -0.36780 -0.36030 -0.35346 Alpha occ. eigenvalues -- -0.29708 -0.28992 -0.28077 -0.27574 -0.26610 Alpha occ. eigenvalues -- -0.26229 Alpha virt. eigenvalues -- -0.08502 -0.03501 -0.02783 -0.02294 -0.00068 Alpha virt. eigenvalues -- 0.00959 0.01422 0.01643 0.01966 0.03052 Alpha virt. eigenvalues -- 0.03621 0.04023 0.04274 0.04941 0.05549 Alpha virt. eigenvalues -- 0.05737 0.06433 0.06776 0.07366 0.07825 Alpha virt. eigenvalues -- 0.08844 0.09507 0.10073 0.10229 0.10997 Alpha virt. eigenvalues -- 0.11081 0.11273 0.11699 0.11928 0.12623 Alpha virt. eigenvalues -- 0.13318 0.13742 0.14414 0.14595 0.14861 Alpha virt. eigenvalues -- 0.15468 0.15751 0.15848 0.16091 0.16226 Alpha virt. eigenvalues -- 0.17019 0.17433 0.17693 0.18442 0.18620 Alpha virt. eigenvalues -- 0.19106 0.19612 0.19882 0.20273 0.20365 Alpha virt. eigenvalues -- 0.20536 0.21117 0.21456 0.21601 0.21829 Alpha virt. eigenvalues -- 0.22302 0.22474 0.22576 0.22907 0.23029 Alpha virt. eigenvalues -- 0.23789 0.23954 0.24346 0.24637 0.25174 Alpha virt. eigenvalues -- 0.25732 0.26189 0.26624 0.26835 0.27274 Alpha virt. eigenvalues -- 0.27397 0.27888 0.28723 0.29254 0.29781 Alpha virt. eigenvalues -- 0.30401 0.30503 0.31021 0.31358 0.31863 Alpha virt. eigenvalues -- 0.32018 0.32634 0.33047 0.33906 0.34340 Alpha virt. eigenvalues -- 0.34852 0.36017 0.36267 0.36930 0.37742 Alpha virt. eigenvalues -- 0.39495 0.41897 0.44101 0.44464 0.45436 Alpha virt. eigenvalues -- 0.46378 0.46618 0.47491 0.48071 0.49073 Alpha virt. eigenvalues -- 0.49517 0.50350 0.50542 0.50758 0.51748 Alpha virt. eigenvalues -- 0.52079 0.52408 0.52940 0.53535 0.53902 Alpha virt. eigenvalues -- 0.54877 0.55355 0.55819 0.56556 0.57849 Alpha virt. eigenvalues -- 0.58099 0.58761 0.59677 0.60782 0.61099 Alpha virt. eigenvalues -- 0.61621 0.62492 0.62805 0.62992 0.63758 Alpha virt. eigenvalues -- 0.63925 0.64352 0.64530 0.65176 0.65547 Alpha virt. eigenvalues -- 0.66356 0.66457 0.66876 0.67938 0.69476 Alpha virt. eigenvalues -- 0.69819 0.70266 0.70645 0.71190 0.71841 Alpha virt. eigenvalues -- 0.72223 0.73974 0.74323 0.75594 0.76032 Alpha virt. eigenvalues -- 0.76406 0.76817 0.77671 0.78181 0.78870 Alpha virt. eigenvalues -- 0.79192 0.79375 0.80302 0.80551 0.81024 Alpha virt. eigenvalues -- 0.81455 0.81568 0.82237 0.82545 0.83039 Alpha virt. eigenvalues -- 0.83733 0.84514 0.84975 0.86279 0.87577 Alpha virt. eigenvalues -- 0.87890 0.88754 0.89750 0.90739 0.92758 Alpha virt. eigenvalues -- 0.92821 0.95076 0.97164 0.99671 1.00344 Alpha virt. eigenvalues -- 1.01608 1.03253 1.03816 1.05119 1.06591 Alpha virt. eigenvalues -- 1.07529 1.08836 1.10265 1.11428 1.13025 Alpha virt. eigenvalues -- 1.14348 1.14591 1.14845 1.16177 1.17025 Alpha virt. eigenvalues -- 1.17925 1.18669 1.19883 1.20605 1.21066 Alpha virt. eigenvalues -- 1.22082 1.23540 1.24006 1.24369 1.25449 Alpha virt. eigenvalues -- 1.26648 1.28873 1.29352 1.30338 1.30613 Alpha virt. eigenvalues -- 1.31969 1.32390 1.32560 1.33303 1.33979 Alpha virt. eigenvalues -- 1.34085 1.35066 1.35538 1.36586 1.37571 Alpha virt. eigenvalues -- 1.39098 1.40355 1.40941 1.44862 1.46374 Alpha virt. eigenvalues -- 1.48113 1.49142 1.49857 1.51285 1.51834 Alpha virt. eigenvalues -- 1.52728 1.54817 1.55432 1.56159 1.57188 Alpha virt. eigenvalues -- 1.58812 1.60092 1.60192 1.61312 1.63746 Alpha virt. eigenvalues -- 1.65359 1.65712 1.66941 1.68134 1.68850 Alpha virt. eigenvalues -- 1.71130 1.71514 1.74588 1.74854 1.76564 Alpha virt. eigenvalues -- 1.77992 1.78615 1.80347 1.83436 1.84486 Alpha virt. eigenvalues -- 1.89192 1.91675 1.92599 1.93630 1.95802 Alpha virt. eigenvalues -- 1.99110 2.01694 2.02377 2.05200 2.08417 Alpha virt. eigenvalues -- 2.10717 2.14041 2.15242 2.19449 2.19705 Alpha virt. eigenvalues -- 2.22597 2.25175 2.25417 2.32255 2.33257 Alpha virt. eigenvalues -- 2.33768 2.34437 2.35715 2.39314 2.43225 Alpha virt. eigenvalues -- 2.46643 2.48744 2.53451 2.58593 2.59948 Alpha virt. eigenvalues -- 2.61206 2.62535 2.65546 2.66064 2.66338 Alpha virt. eigenvalues -- 2.66703 2.67022 2.67892 2.73282 2.74051 Alpha virt. eigenvalues -- 2.74932 2.75131 2.76370 2.76664 2.78531 Alpha virt. eigenvalues -- 2.79333 2.80710 2.82824 2.83186 2.83358 Alpha virt. eigenvalues -- 2.83920 2.84514 2.88417 2.89445 2.91668 Alpha virt. eigenvalues -- 2.92729 2.93118 2.96263 2.96957 2.98056 Alpha virt. eigenvalues -- 2.99457 3.00124 3.04139 3.06349 3.07513 Alpha virt. eigenvalues -- 3.08214 3.11067 3.11651 3.12674 3.13263 Alpha virt. eigenvalues -- 3.14423 3.15422 3.17316 3.18776 3.19582 Alpha virt. eigenvalues -- 3.20570 3.22433 3.26017 3.27441 3.28394 Alpha virt. eigenvalues -- 3.29208 3.29931 3.30912 3.31039 3.31077 Alpha virt. eigenvalues -- 3.32146 3.32954 3.34737 3.36803 3.38641 Alpha virt. eigenvalues -- 3.40110 3.40645 3.41952 3.42531 3.44896 Alpha virt. eigenvalues -- 3.46526 3.47369 3.48734 3.50094 3.50384 Alpha virt. eigenvalues -- 3.51182 3.52906 3.53937 3.55008 3.57112 Alpha virt. eigenvalues -- 3.57700 3.58313 3.58535 3.59036 3.60736 Alpha virt. eigenvalues -- 3.61311 3.61931 3.63180 3.64022 3.64845 Alpha virt. eigenvalues -- 3.65492 3.67065 3.69001 3.69661 3.70479 Alpha virt. eigenvalues -- 3.73137 3.74653 3.74983 3.75568 3.75821 Alpha virt. eigenvalues -- 3.77154 3.77421 3.78326 3.80678 3.81988 Alpha virt. eigenvalues -- 3.84139 3.86073 3.87569 3.89463 3.90190 Alpha virt. eigenvalues -- 3.91321 3.92844 3.93401 3.93666 3.94666 Alpha virt. eigenvalues -- 3.95646 3.96883 3.98039 3.99923 4.05201 Alpha virt. eigenvalues -- 4.06768 4.09161 4.10953 4.14307 4.16202 Alpha virt. eigenvalues -- 4.17958 4.22116 4.38312 4.52985 4.53388 Alpha virt. eigenvalues -- 4.55030 4.59552 4.64460 4.66646 4.81583 Alpha virt. eigenvalues -- 4.83480 4.85264 4.95217 5.11817 5.14000 Alpha virt. eigenvalues -- 5.28583 5.29573 5.34770 5.60400 5.77387 Alpha virt. eigenvalues -- 6.05898 6.80612 6.88134 6.90630 7.02247 Alpha virt. eigenvalues -- 7.03582 7.10275 7.20045 7.24925 7.26632 Alpha virt. eigenvalues -- 7.41530 23.67519 23.68126 23.91637 23.97694 Alpha virt. eigenvalues -- 23.99989 24.00038 24.03330 24.08544 24.10217 Alpha virt. eigenvalues -- 24.11179 24.11955 24.13702 24.16146 24.25418 Alpha virt. eigenvalues -- 50.02060 50.04081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.204462 -0.073745 -1.782055 1.170999 0.209088 -0.027439 2 C -0.073745 7.992226 -1.659364 -0.141171 0.366408 -0.068352 3 C -1.782055 -1.659364 9.763462 -0.633637 -0.350397 -0.667800 4 C 1.170999 -0.141171 -0.633637 8.981554 -1.143974 0.207009 5 C 0.209088 0.366408 -0.350397 -1.143974 7.779684 0.086350 6 C -0.027439 -0.068352 -0.667800 0.207009 0.086350 5.423999 7 C -0.236741 -0.693628 0.792650 -0.356895 0.504172 0.209141 8 C -1.158086 0.564730 -1.005187 -1.717754 -1.174250 0.527561 9 H 0.007604 0.005223 -0.102567 0.015902 -0.008466 0.027146 10 H 0.000425 0.004320 0.024027 -0.008965 0.023215 -0.083135 11 H 0.000383 0.000696 -0.006362 0.036358 -0.083699 0.455074 12 H 0.000386 0.001864 0.026404 -0.074891 0.453845 -0.078249 13 H 0.009275 -0.025154 -0.075073 0.459535 -0.064719 0.020963 14 O -0.045761 0.386217 0.185110 -0.034705 -0.024880 -0.006871 15 C -2.114812 -1.093416 1.801333 -0.141491 -0.148019 -0.076080 16 C -1.812970 1.430924 -0.037886 -0.895003 -0.223737 0.054710 17 C -0.386002 0.532441 -0.363932 0.039490 0.051041 0.023932 18 C 0.006377 -0.005739 -0.022881 -0.027002 -0.023655 0.003706 19 C -0.284466 -0.185865 0.020243 0.044860 -0.023332 -0.001600 20 C 2.759328 -1.256116 -0.461418 0.623643 0.184558 -0.016697 21 H 0.007603 -0.006569 0.005808 -0.003460 -0.001112 0.000019 22 H 0.000595 0.001040 -0.000226 -0.000148 0.000043 -0.000007 23 H 0.001627 -0.000350 -0.000113 -0.000062 0.000060 0.000002 24 H 0.001337 0.001065 -0.000550 -0.001380 -0.000091 0.000073 25 H 0.019824 -0.020195 0.024063 -0.042165 -0.005158 0.000261 26 O 0.404022 -0.058092 0.008822 -0.023348 -0.013461 0.000562 27 H -0.031366 -0.037577 0.021671 -0.000159 0.001206 0.000002 28 H 0.571924 -0.076000 -0.028881 -0.001598 0.020979 -0.000425 7 8 9 10 11 12 1 C -0.236741 -1.158086 0.007604 0.000425 0.000383 0.000386 2 C -0.693628 0.564730 0.005223 0.004320 0.000696 0.001864 3 C 0.792650 -1.005187 -0.102567 0.024027 -0.006362 0.026404 4 C -0.356895 -1.717754 0.015902 -0.008965 0.036358 -0.074891 5 C 0.504172 -1.174250 -0.008466 0.023215 -0.083699 0.453845 6 C 0.209141 0.527561 0.027146 -0.083135 0.455074 -0.078249 7 C 6.516536 -0.823216 -0.081920 0.440025 -0.082351 0.022727 8 C -0.823216 10.137747 0.479978 -0.054984 0.024276 -0.006296 9 H -0.081920 0.479978 0.528182 -0.005314 -0.000323 0.000081 10 H 0.440025 -0.054984 -0.005314 0.551730 -0.005026 -0.000329 11 H -0.082351 0.024276 -0.000323 -0.005026 0.550079 -0.004985 12 H 0.022727 -0.006296 0.000081 -0.000329 -0.004985 0.550417 13 H -0.007661 0.011980 -0.000325 0.000089 -0.000377 -0.004997 14 O -0.021937 -0.189924 0.006111 0.000092 -0.000006 0.000019 15 C 0.115803 -0.613349 0.002270 0.000606 0.000037 -0.000147 16 C -0.056345 1.113551 -0.002816 -0.000644 -0.000220 0.000477 17 C -0.000053 0.176874 0.000531 -0.000122 -0.000043 -0.000560 18 C -0.003879 0.044016 0.000023 -0.000008 -0.000002 0.000245 19 C -0.000552 -0.027080 0.000104 -0.000000 -0.000000 -0.000173 20 C 0.034370 -0.521052 0.000870 0.000065 0.000015 0.000233 21 H -0.000011 0.000537 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000007 -0.000004 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000009 -0.000104 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000046 0.001454 -0.000001 -0.000000 0.000000 0.000000 25 H -0.005096 0.029217 0.000054 0.000009 0.000001 -0.000006 26 O 0.005020 0.025754 -0.000032 -0.000000 -0.000000 0.000000 27 H 0.002268 0.011283 0.000012 -0.000000 0.000000 -0.000000 28 H 0.000881 0.007832 0.000052 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.009275 -0.045761 -2.114812 -1.812970 -0.386002 0.006377 2 C -0.025154 0.386217 -1.093416 1.430924 0.532441 -0.005739 3 C -0.075073 0.185110 1.801333 -0.037886 -0.363932 -0.022881 4 C 0.459535 -0.034705 -0.141491 -0.895003 0.039490 -0.027002 5 C -0.064719 -0.024880 -0.148019 -0.223737 0.051041 -0.023655 6 C 0.020963 -0.006871 -0.076080 0.054710 0.023932 0.003706 7 C -0.007661 -0.021937 0.115803 -0.056345 -0.000053 -0.003879 8 C 0.011980 -0.189924 -0.613349 1.113551 0.176874 0.044016 9 H -0.000325 0.006111 0.002270 -0.002816 0.000531 0.000023 10 H 0.000089 0.000092 0.000606 -0.000644 -0.000122 -0.000008 11 H -0.000377 -0.000006 0.000037 -0.000220 -0.000043 -0.000002 12 H -0.004997 0.000019 -0.000147 0.000477 -0.000560 0.000245 13 H 0.545062 0.000084 0.012824 -0.027734 -0.004152 -0.000672 14 O 0.000084 8.222683 0.112624 -0.025085 -0.004791 -0.001665 15 C 0.012824 0.112624 13.628173 -1.712695 -0.404172 -1.235297 16 C -0.027734 -0.025085 -1.712695 14.653999 -1.019586 0.692774 17 C -0.004152 -0.004791 -0.404172 -1.019586 7.589455 0.122588 18 C -0.000672 -0.001665 -1.235297 0.692774 0.122588 5.715655 19 C 0.006413 -0.002213 0.284093 -0.721151 0.081944 0.247831 20 C 0.020431 -0.069079 -3.039388 -5.406501 -0.398084 0.172799 21 H -0.000021 0.000089 -0.099199 0.015425 -0.006969 0.026877 22 H 0.000005 -0.000003 0.019110 -0.002901 0.019333 -0.074799 23 H 0.000000 -0.000002 -0.001882 0.013526 -0.065083 0.449441 24 H -0.000005 0.000071 0.035166 -0.059123 0.430752 -0.085692 25 H 0.000371 0.001762 -0.102852 0.519794 -0.129633 0.023966 26 O 0.000567 -0.034476 -0.044370 -0.093431 0.012381 -0.006640 27 H -0.000140 0.052631 0.048841 -0.062383 -0.005337 -0.001532 28 H 0.001283 0.001637 -0.232401 -0.133713 -0.001121 0.000218 19 20 21 22 23 24 1 C -0.284466 2.759328 0.007603 0.000595 0.001627 0.001337 2 C -0.185865 -1.256116 -0.006569 0.001040 -0.000350 0.001065 3 C 0.020243 -0.461418 0.005808 -0.000226 -0.000113 -0.000550 4 C 0.044860 0.623643 -0.003460 -0.000148 -0.000062 -0.001380 5 C -0.023332 0.184558 -0.001112 0.000043 0.000060 -0.000091 6 C -0.001600 -0.016697 0.000019 -0.000007 0.000002 0.000073 7 C -0.000552 0.034370 -0.000011 0.000007 -0.000009 0.000046 8 C -0.027080 -0.521052 0.000537 -0.000004 -0.000104 0.001454 9 H 0.000104 0.000870 0.000000 -0.000000 0.000000 -0.000001 10 H -0.000000 0.000065 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000015 0.000000 0.000000 0.000000 0.000000 12 H -0.000173 0.000233 -0.000000 -0.000000 -0.000000 0.000000 13 H 0.006413 0.020431 -0.000021 0.000005 0.000000 -0.000005 14 O -0.002213 -0.069079 0.000089 -0.000003 -0.000002 0.000071 15 C 0.284093 -3.039388 -0.099199 0.019110 -0.001882 0.035166 16 C -0.721151 -5.406501 0.015425 -0.002901 0.013526 -0.059123 17 C 0.081944 -0.398084 -0.006969 0.019333 -0.065083 0.430752 18 C 0.247831 0.172799 0.026877 -0.074799 0.449441 -0.085692 19 C 6.128667 0.355363 -0.074754 0.445042 -0.072975 0.016117 20 C 0.355363 12.601427 0.474916 -0.064799 0.019005 0.003502 21 H -0.074754 0.474916 0.550226 -0.005731 -0.000362 0.000087 22 H 0.445042 -0.064799 -0.005731 0.560669 -0.005030 -0.000361 23 H -0.072975 0.019005 -0.000362 -0.005030 0.561163 -0.005205 24 H 0.016117 0.003502 0.000087 -0.000361 -0.005205 0.560493 25 H -0.010138 0.024923 -0.000349 0.000087 -0.000385 -0.004539 26 O -0.036655 -0.002067 0.002503 0.000035 -0.000007 0.000074 27 H 0.003367 0.029749 -0.000028 -0.000004 0.000000 -0.000003 28 H 0.003141 0.198256 0.002930 -0.000034 -0.000003 0.000029 25 26 27 28 1 C 0.019824 0.404022 -0.031366 0.571924 2 C -0.020195 -0.058092 -0.037577 -0.076000 3 C 0.024063 0.008822 0.021671 -0.028881 4 C -0.042165 -0.023348 -0.000159 -0.001598 5 C -0.005158 -0.013461 0.001206 0.020979 6 C 0.000261 0.000562 0.000002 -0.000425 7 C -0.005096 0.005020 0.002268 0.000881 8 C 0.029217 0.025754 0.011283 0.007832 9 H 0.000054 -0.000032 0.000012 0.000052 10 H 0.000009 -0.000000 -0.000000 -0.000001 11 H 0.000001 -0.000000 0.000000 -0.000000 12 H -0.000006 0.000000 -0.000000 -0.000007 13 H 0.000371 0.000567 -0.000140 0.001283 14 O 0.001762 -0.034476 0.052631 0.001637 15 C -0.102852 -0.044370 0.048841 -0.232401 16 C 0.519794 -0.093431 -0.062383 -0.133713 17 C -0.129633 0.012381 -0.005337 -0.001121 18 C 0.023966 -0.006640 -0.001532 0.000218 19 C -0.010138 -0.036655 0.003367 0.003141 20 C 0.024923 -0.002067 0.029749 0.198256 21 H -0.000349 0.002503 -0.000028 0.002930 22 H 0.000087 0.000035 -0.000004 -0.000034 23 H -0.000385 -0.000007 0.000000 -0.000003 24 H -0.004539 0.000074 -0.000003 0.000029 25 H 0.545947 0.000421 -0.000138 0.000271 26 O 0.000421 8.080579 0.276367 -0.061946 27 H -0.000138 0.276367 0.400277 0.005963 28 H 0.000271 -0.061946 0.005963 0.578231 Mulliken charges: 1 1 C -0.421815 2 C 0.114178 3 C 0.524736 4 C -0.331542 5 C -0.391697 6 C -0.013854 7 C -0.273353 8 C 0.134495 9 H 0.127621 10 H 0.113927 11 H 0.116476 12 H 0.113944 13 H 0.122145 14 O -0.507729 15 C 0.998691 16 C -0.201254 17 C -0.291123 18 C -0.017054 19 C -0.196230 20 C -0.268253 21 H 0.111544 22 H 0.108080 23 H 0.106748 24 H 0.106683 25 H 0.129683 26 O -0.442581 27 H 0.285029 28 H 0.142505 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.279310 2 C 0.114178 3 C 0.524736 4 C -0.209397 5 C -0.277753 6 C 0.102623 7 C -0.159426 8 C 0.262116 14 O -0.507729 15 C 0.998691 16 C -0.071571 17 C -0.184441 18 C 0.089694 19 C -0.088150 20 C -0.156708 26 O -0.157552 Electronic spatial extent (au): = 3649.0482 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4395 Y= -5.0175 Z= -1.1621 Tot= 5.6988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9535 YY= -99.8853 ZZ= -88.8470 XY= 1.1057 XZ= 2.2734 YZ= -0.4849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9418 YY= -8.9900 ZZ= 2.0482 XY= 1.1057 XZ= 2.2734 YZ= -0.4849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.6748 YYY= -16.8433 ZZZ= -3.5658 XYY= 7.8054 XXY= -46.2811 XXZ= 1.3068 XZZ= 1.0210 YZZ= -4.1864 YYZ= 2.6956 XYZ= 5.3371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3008.3514 YYYY= -1277.5358 ZZZZ= -501.1710 XXXY= -11.6844 XXXZ= 124.1985 YYYX= 3.2330 YYYZ= 16.0830 ZZZX= 21.6106 ZZZY= -0.8368 XXYY= -703.9338 XXZZ= -608.5155 YYZZ= -286.8810 XXYZ= 14.6511 YYXZ= -55.6221 ZZXY= -5.8078 N-N= 1.015648743726D+03 E-N=-3.641622398637D+03 KE= 6.885408697586D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.001577605 -0.001727770 0.000322285 2 6 -0.000290559 0.002360607 -0.000161981 3 6 0.000242143 0.002894831 0.001527388 4 6 0.000083468 0.000486369 0.000301843 5 6 -0.000199165 0.000088660 -0.000286550 6 6 -0.000105521 -0.000095548 0.000233770 7 6 0.000244837 -0.000130700 0.000067701 8 6 -0.000160657 0.000420775 -0.000177295 9 1 -0.000016316 -0.000011974 0.000024229 10 1 0.000003189 -0.000001490 -0.000011567 11 1 -0.000013544 -0.000013578 -0.000014111 12 1 -0.000028678 -0.000000894 -0.000014010 13 1 -0.000086501 -0.000010355 -0.000664738 14 8 0.000769396 0.000626780 -0.000285393 15 6 0.004174561 -0.000290644 0.004420984 16 6 -0.000902012 -0.004016340 -0.002442688 17 6 -0.000739668 -0.000551857 0.000011366 18 6 0.000155579 0.000014615 0.000273096 19 6 -0.001431107 -0.000764783 0.000066077 20 6 0.000004322 0.001815014 0.000320157 21 1 -0.000029302 0.000472066 0.000515746 22 1 0.000129881 0.000125415 0.000010465 23 1 0.000267795 0.000068005 0.000043801 24 1 -0.000176020 -0.000141761 -0.000063967 25 1 0.000824301 -0.003684465 -0.002343283 26 8 -0.001009919 0.001334489 -0.001256924 27 1 0.000207152 -0.000620089 -0.000115186 28 1 -0.000340047 0.001354624 -0.000301216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004420984 RMS 0.001188352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017731385 RMS 0.002673389 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 --- 0.00230 0.00469 0.00551 0.00992 0.01433 Eigenvalues --- 0.01471 0.01748 0.02094 0.02149 0.02151 Eigenvalues --- 0.02167 0.02173 0.02177 0.02180 0.02186 Eigenvalues --- 0.02190 0.02195 0.02196 0.02198 0.02204 Eigenvalues --- 0.02205 0.02215 0.02228 0.05622 0.06169 Eigenvalues --- 0.08241 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18507 0.20147 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23471 0.23474 Eigenvalues --- 0.24980 0.24995 0.25000 0.25000 0.28446 Eigenvalues --- 0.30134 0.34241 0.34388 0.35447 0.35488 Eigenvalues --- 0.35578 0.35580 0.35589 0.35592 0.35632 Eigenvalues --- 0.35653 0.35751 0.35879 0.41958 0.42419 Eigenvalues --- 0.42476 0.42516 0.42527 0.45927 0.46191 Eigenvalues --- 0.46411 0.46668 0.46957 0.47026 0.47189 Eigenvalues --- 0.47760 0.52489 0.94221 RFO step: Lambda=-8.43979486D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.28495587 RMS(Int)= 0.01396056 Iteration 2 RMS(Cart)= 0.03604172 RMS(Int)= 0.00072169 Iteration 3 RMS(Cart)= 0.00080761 RMS(Int)= 0.00068219 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00068219 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91173 0.00054 0.00000 0.00183 0.00183 2.91356 R2 2.87697 0.00648 0.00000 0.02091 0.02091 2.89788 R3 2.68258 0.00131 0.00000 0.00302 0.00302 2.68560 R4 2.06680 0.00091 0.00000 0.00259 0.00259 2.06939 R5 2.80224 0.00048 0.00000 0.00136 0.00136 2.80361 R6 2.31046 -0.00082 0.00000 -0.00086 -0.00086 2.30960 R7 2.64563 -0.00001 0.00000 -0.00003 -0.00003 2.64559 R8 2.64899 -0.00019 0.00000 -0.00041 -0.00041 2.64859 R9 2.62546 -0.00026 0.00000 -0.00056 -0.00056 2.62491 R10 2.04271 0.00065 0.00000 0.00176 0.00176 2.04446 R11 2.63013 0.00028 0.00000 0.00059 0.00059 2.63072 R12 2.04628 -0.00002 0.00000 -0.00005 -0.00005 2.04623 R13 2.63487 -0.00003 0.00000 -0.00005 -0.00005 2.63482 R14 2.04724 -0.00002 0.00000 -0.00005 -0.00005 2.04719 R15 2.61951 0.00016 0.00000 0.00035 0.00035 2.61986 R16 2.04661 -0.00001 0.00000 -0.00003 -0.00003 2.04658 R17 2.04473 0.00003 0.00000 0.00007 0.00007 2.04480 R18 2.63431 0.00453 0.00000 0.00976 0.00990 2.64421 R19 2.64036 -0.00038 0.00000 -0.00076 -0.00063 2.63973 R20 2.63187 0.00024 0.00000 0.00070 0.00070 2.63257 R21 2.04955 -0.00274 0.00000 -0.00756 -0.00756 2.04199 R22 2.62850 -0.00117 0.00000 -0.00247 -0.00260 2.62589 R23 2.04744 0.00004 0.00000 0.00010 0.00010 2.04754 R24 2.63339 -0.00094 0.00000 -0.00219 -0.00233 2.63106 R25 2.04730 0.00003 0.00000 0.00008 0.00008 2.04737 R26 2.62659 0.00002 0.00000 -0.00014 -0.00014 2.62645 R27 2.04747 0.00001 0.00000 0.00001 0.00001 2.04749 R28 2.04889 0.00005 0.00000 0.00013 0.00013 2.04902 R29 1.84134 -0.00018 0.00000 -0.00033 -0.00033 1.84101 A1 1.95206 0.01287 0.00000 0.07409 0.07401 2.02607 A2 1.89474 -0.00180 0.00000 0.00128 0.00081 1.89555 A3 1.89311 -0.00522 0.00000 -0.03408 -0.03430 1.85881 A4 1.93798 -0.00613 0.00000 -0.01972 -0.02058 1.91740 A5 1.89826 -0.00127 0.00000 -0.00401 -0.00392 1.89434 A6 1.88607 0.00120 0.00000 -0.02114 -0.02159 1.86448 A7 2.11365 0.00049 0.00000 0.00215 -0.00104 2.11260 A8 2.04682 -0.00013 0.00000 -0.00027 -0.00348 2.04334 A9 2.12270 -0.00035 0.00000 -0.00108 -0.00429 2.11842 A10 2.13749 -0.00102 0.00000 -0.00399 -0.00399 2.13349 A11 2.06570 0.00070 0.00000 0.00266 0.00266 2.06836 A12 2.07984 0.00033 0.00000 0.00121 0.00121 2.08105 A13 2.09927 -0.00013 0.00000 -0.00062 -0.00062 2.09865 A14 2.10745 -0.00008 0.00000 -0.00055 -0.00055 2.10690 A15 2.07643 0.00021 0.00000 0.00119 0.00119 2.07762 A16 2.09584 -0.00002 0.00000 -0.00008 -0.00008 2.09576 A17 2.09042 -0.00002 0.00000 -0.00011 -0.00011 2.09031 A18 2.09692 0.00004 0.00000 0.00019 0.00019 2.09711 A19 2.09546 0.00006 0.00000 0.00034 0.00034 2.09580 A20 2.09355 -0.00003 0.00000 -0.00018 -0.00018 2.09338 A21 2.09417 -0.00003 0.00000 -0.00017 -0.00016 2.09401 A22 2.09372 -0.00005 0.00000 -0.00014 -0.00015 2.09357 A23 2.09594 0.00003 0.00000 0.00006 0.00006 2.09600 A24 2.09353 0.00003 0.00000 0.00008 0.00008 2.09361 A25 2.10221 -0.00018 0.00000 -0.00074 -0.00074 2.10147 A26 2.07607 0.00010 0.00000 0.00045 0.00045 2.07652 A27 2.10489 0.00007 0.00000 0.00028 0.00027 2.10517 A28 2.09940 0.01773 0.00000 0.06941 0.06809 2.16749 A29 2.10531 -0.01401 0.00000 -0.05349 -0.05457 2.05074 A30 2.07782 -0.00366 0.00000 -0.01313 -0.01366 2.06415 A31 2.10462 0.00097 0.00000 0.00466 0.00487 2.10949 A32 2.08999 0.00299 0.00000 0.01835 0.01812 2.10810 A33 2.08855 -0.00395 0.00000 -0.02284 -0.02309 2.06546 A34 2.09494 0.00057 0.00000 0.00232 0.00232 2.09726 A35 2.09082 -0.00022 0.00000 -0.00076 -0.00077 2.09005 A36 2.09742 -0.00035 0.00000 -0.00154 -0.00155 2.09587 A37 2.08954 -0.00054 0.00000 -0.00339 -0.00354 2.08600 A38 2.09727 0.00026 0.00000 0.00163 0.00168 2.09895 A39 2.09638 0.00028 0.00000 0.00178 0.00183 2.09821 A40 2.09698 0.00044 0.00000 0.00060 0.00060 2.09758 A41 2.09557 -0.00015 0.00000 0.00014 0.00014 2.09571 A42 2.09063 -0.00029 0.00000 -0.00074 -0.00073 2.08989 A43 2.10247 0.00223 0.00000 0.00901 0.00927 2.11173 A44 2.09471 -0.00180 0.00000 -0.00853 -0.00867 2.08605 A45 2.08599 -0.00043 0.00000 -0.00045 -0.00058 2.08541 A46 1.84113 -0.00042 0.00000 -0.00248 -0.00248 1.83866 D1 1.18403 0.00356 0.00000 0.19996 0.19931 1.38334 D2 -1.95150 0.00152 0.00000 0.05329 0.05276 -1.89873 D3 -2.95485 0.00304 0.00000 0.22474 0.22491 -2.72993 D4 0.19281 0.00099 0.00000 0.07808 0.07837 0.27118 D5 -0.90946 0.00062 0.00000 0.18160 0.18189 -0.72756 D6 2.23820 -0.00143 0.00000 0.03493 0.03535 2.27355 D7 0.14125 0.00330 0.00000 0.19283 0.19290 0.33416 D8 -2.96089 0.00144 0.00000 0.10999 0.10954 -2.85135 D9 -1.97828 0.00098 0.00000 0.15353 0.15383 -1.82446 D10 1.20276 -0.00087 0.00000 0.07069 0.07047 1.27322 D11 2.23172 0.00397 0.00000 0.19381 0.19422 2.42594 D12 -0.87042 0.00211 0.00000 0.11097 0.11086 -0.75957 D13 -0.17457 -0.00616 0.00000 -0.05962 -0.05934 -0.23391 D14 1.97823 0.00475 0.00000 0.02138 0.02091 1.99914 D15 -2.22446 0.00035 0.00000 -0.00831 -0.00812 -2.23258 D16 0.20942 -0.00092 0.00000 -0.06972 -0.06962 0.13980 D17 -2.95146 -0.00109 0.00000 -0.07637 -0.07626 -3.02772 D18 -2.93850 0.00122 0.00000 0.08337 0.08327 -2.85524 D19 0.18380 0.00105 0.00000 0.07672 0.07662 0.26042 D20 3.12029 -0.00004 0.00000 -0.00213 -0.00212 3.11817 D21 -0.01226 -0.00013 0.00000 -0.00500 -0.00499 -0.01726 D22 -0.00187 0.00012 0.00000 0.00456 0.00456 0.00269 D23 -3.13442 0.00004 0.00000 0.00169 0.00169 -3.13273 D24 -3.12832 0.00001 0.00000 0.00046 0.00048 -3.12784 D25 0.01746 0.00009 0.00000 0.00341 0.00342 0.02089 D26 -0.00536 -0.00017 0.00000 -0.00602 -0.00603 -0.01138 D27 3.14042 -0.00008 0.00000 -0.00307 -0.00308 3.13734 D28 0.00673 -0.00001 0.00000 -0.00061 -0.00061 0.00612 D29 -3.13442 -0.00005 0.00000 -0.00175 -0.00175 -3.13617 D30 3.13944 0.00007 0.00000 0.00220 0.00221 -3.14154 D31 -0.00171 0.00003 0.00000 0.00106 0.00106 -0.00065 D32 -0.00441 -0.00006 0.00000 -0.00195 -0.00195 -0.00636 D33 3.13793 -0.00003 0.00000 -0.00098 -0.00098 3.13695 D34 3.13674 -0.00002 0.00000 -0.00081 -0.00080 3.13594 D35 -0.00411 0.00001 0.00000 0.00017 0.00017 -0.00394 D36 -0.00280 0.00001 0.00000 0.00049 0.00049 -0.00231 D37 3.13986 0.00004 0.00000 0.00148 0.00148 3.14134 D38 3.13805 -0.00002 0.00000 -0.00048 -0.00049 3.13757 D39 -0.00248 0.00001 0.00000 0.00051 0.00051 -0.00197 D40 0.00769 0.00010 0.00000 0.00353 0.00353 0.01122 D41 -3.13816 0.00002 0.00000 0.00053 0.00053 -3.13762 D42 -3.13496 0.00007 0.00000 0.00253 0.00253 -3.13243 D43 0.00238 -0.00001 0.00000 -0.00046 -0.00046 0.00191 D44 -3.10541 -0.00132 0.00000 -0.06319 -0.06570 3.11207 D45 0.02820 -0.00061 0.00000 -0.03837 -0.04007 -0.01187 D46 -0.00265 0.00026 0.00000 0.01741 0.01735 0.01470 D47 3.13096 0.00097 0.00000 0.04223 0.04299 -3.10924 D48 3.10533 0.00197 0.00000 0.06526 0.06234 -3.11552 D49 -0.02989 0.00170 0.00000 0.05934 0.05687 0.02698 D50 0.00270 -0.00034 0.00000 -0.01843 -0.01787 -0.01517 D51 -3.13251 -0.00061 0.00000 -0.02435 -0.02334 3.12734 D52 -0.00008 0.00012 0.00000 -0.00116 -0.00163 -0.00171 D53 3.13722 0.00020 0.00000 0.00429 0.00426 3.14148 D54 -3.13370 -0.00062 0.00000 -0.02614 -0.02683 3.12266 D55 0.00360 -0.00055 0.00000 -0.02069 -0.02095 -0.01734 D56 0.00279 -0.00041 0.00000 -0.01423 -0.01391 -0.01112 D57 -3.14087 -0.00017 0.00000 -0.00400 -0.00375 3.13856 D58 -3.13450 -0.00049 0.00000 -0.01971 -0.01982 3.12887 D59 0.00503 -0.00025 0.00000 -0.00948 -0.00966 -0.00463 D60 -0.00274 0.00032 0.00000 0.01321 0.01342 0.01068 D61 3.14089 0.00024 0.00000 0.00987 0.00957 -3.13272 D62 3.14092 0.00008 0.00000 0.00298 0.00327 -3.13900 D63 0.00136 -0.00000 0.00000 -0.00035 -0.00058 0.00078 D64 -0.00002 0.00005 0.00000 0.00322 0.00266 0.00264 D65 3.13522 0.00031 0.00000 0.00908 0.00810 -3.13987 D66 3.13954 0.00013 0.00000 0.00655 0.00649 -3.13715 D67 -0.00840 0.00040 0.00000 0.01240 0.01193 0.00353 Item Value Threshold Converged? Maximum Force 0.017731 0.000450 NO RMS Force 0.002673 0.000300 NO Maximum Displacement 1.025814 0.001800 NO RMS Displacement 0.307664 0.001200 NO Predicted change in Energy=-5.578866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131659 -0.174585 0.096680 2 6 0 0.102591 -0.154020 1.638060 3 6 0 1.347438 0.028025 2.424379 4 6 0 2.569817 0.351492 1.823443 5 6 0 3.704299 0.539705 2.602519 6 6 0 3.631855 0.400053 3.985716 7 6 0 2.418712 0.078390 4.593047 8 6 0 1.282717 -0.099861 3.818602 9 1 0 0.334935 -0.346074 4.278983 10 1 0 2.362191 -0.030526 5.669077 11 1 0 4.518974 0.543106 4.590816 12 1 0 4.644657 0.794633 2.130045 13 1 0 2.645238 0.464167 0.750089 14 8 0 -0.995942 -0.141309 2.173607 15 6 0 0.581234 -1.489498 -0.551761 16 6 0 0.585783 -2.726973 0.101350 17 6 0 0.976056 -3.885868 -0.566004 18 6 0 1.366326 -3.826551 -1.898316 19 6 0 1.351442 -2.603636 -2.563710 20 6 0 0.961073 -1.449216 -1.895408 21 1 0 0.952146 -0.503105 -2.425026 22 1 0 1.646066 -2.548388 -3.604902 23 1 0 1.672823 -4.726415 -2.418038 24 1 0 0.972846 -4.834626 -0.042703 25 1 0 0.270961 -2.809687 1.131732 26 8 0 -1.155353 0.186425 -0.385984 27 1 0 -1.745072 0.133456 0.387663 28 1 0 0.820109 0.619078 -0.212063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541791 0.000000 3 C 2.633885 1.483604 0.000000 4 C 3.033658 2.525294 1.399988 0.000000 5 C 4.421899 3.792589 2.418335 1.389040 0.000000 6 C 5.263666 4.274832 2.791906 2.409504 1.392115 7 C 5.050933 3.761699 2.419356 2.787136 2.414073 8 C 3.896565 2.479999 1.401571 2.416818 2.784235 9 H 4.190750 2.658071 2.145849 3.392783 3.866232 10 H 6.003968 4.622785 3.400179 3.870135 3.395614 11 H 6.321461 5.358096 3.875229 3.390322 2.148728 12 H 5.043918 4.666085 3.397937 2.143674 1.082817 13 H 2.674515 2.763277 2.162812 1.081884 2.135138 14 O 2.363518 1.222190 2.362835 3.616643 4.768649 15 C 1.533490 2.609199 3.427442 3.603512 4.880644 16 C 2.592477 3.035628 3.683286 4.047090 5.162574 17 C 3.863390 4.421259 4.939522 5.119057 6.088394 18 C 4.340653 5.252663 5.791702 5.723279 6.692371 19 C 3.803398 5.021465 5.639742 5.428105 6.488948 20 C 2.506197 3.860041 4.581711 4.434011 5.631380 21 H 2.672102 4.165606 4.894393 4.625655 5.825634 22 H 4.650815 5.966906 6.563483 6.223306 7.232200 23 H 5.423850 6.310654 6.794084 6.676817 7.554132 24 H 4.737405 5.048800 5.465545 5.738347 6.583423 25 H 2.834520 2.708743 3.298841 3.969415 5.016916 26 O 1.421159 2.407297 3.766589 4.334248 5.715958 27 H 1.923975 2.249444 3.704450 4.552722 5.896293 28 H 1.095073 2.129663 2.752861 2.697474 4.030723 6 7 8 9 10 6 C 0.000000 7 C 1.394286 0.000000 8 C 2.407549 1.386371 0.000000 9 H 3.392991 2.149635 1.082063 0.000000 10 H 2.152010 1.083004 2.143438 2.478245 0.000000 11 H 1.083324 2.151062 3.388670 4.288830 2.478591 12 H 2.150576 3.396206 3.867039 4.949025 4.291303 13 H 3.383313 3.868910 3.404463 4.295007 4.951896 14 O 4.999331 4.190682 2.810696 2.499154 4.848468 15 C 5.784928 5.683630 4.639315 4.970330 6.633192 16 C 5.843384 5.604019 4.604932 4.815000 6.436305 17 C 6.792683 6.664264 5.801092 6.034491 7.460648 18 C 7.590694 7.648129 6.824834 7.164950 8.524493 19 C 7.557606 7.716962 6.856203 7.276834 8.684542 20 C 6.718667 6.823367 5.879977 6.303338 7.822866 21 H 7.006722 7.193213 6.265363 6.734193 8.229584 22 H 8.381774 8.643108 7.825326 8.290048 9.636345 23 H 8.433656 8.532164 7.775144 8.113410 9.376994 24 H 7.120418 6.907853 6.117491 6.263465 7.591711 25 H 5.453739 4.993449 3.947921 3.997334 5.717034 26 O 6.486505 6.129956 4.868746 4.926097 7.005993 27 H 6.475215 5.918225 4.581843 4.438328 6.692521 28 H 5.057196 5.092834 4.120332 4.619134 6.114557 11 12 13 14 15 11 H 0.000000 12 H 2.476784 0.000000 13 H 4.274144 2.451767 0.000000 14 O 6.060167 5.717888 3.956160 0.000000 15 C 6.788474 5.377801 3.125978 3.425307 0.000000 16 C 6.805785 5.743846 3.852998 3.671752 1.399257 17 C 7.665564 6.529502 4.841599 5.041425 2.428719 18 C 8.434567 6.952013 5.201916 5.978451 2.809163 19 C 8.433415 6.665195 4.697509 5.832275 2.425378 20 C 7.661535 5.899824 3.673704 4.700788 1.396884 21 H 7.939702 6.005617 3.726062 5.007332 2.149341 22 H 9.218499 7.284020 5.388857 6.794512 3.402467 23 H 9.219136 7.745891 6.158308 7.016317 3.892581 24 H 7.935019 7.063397 5.612720 5.551160 3.406227 25 H 6.422780 5.754734 4.062138 3.132218 2.161786 26 O 7.556040 6.351412 3.976467 2.585407 2.419077 27 H 7.554640 6.655952 4.417641 1.956090 2.988009 28 H 6.062592 4.488147 2.069017 3.093161 2.149081 16 17 18 19 20 16 C 0.000000 17 C 1.393095 0.000000 18 C 2.411842 1.389562 0.000000 19 C 2.775606 2.403302 1.392297 0.000000 20 C 2.400115 2.775754 2.411631 1.389857 0.000000 21 H 3.385615 3.860002 3.390319 2.142639 1.084297 22 H 3.859067 3.387132 2.150440 1.083484 2.144706 23 H 3.395106 2.149891 1.083424 2.151905 3.394078 24 H 2.147736 1.083511 2.148102 3.387643 3.859230 25 H 1.080574 2.130172 3.378613 3.855669 3.389795 26 O 3.428839 4.599879 4.974936 4.337159 3.071309 27 H 3.700934 4.946613 5.530655 5.078452 3.878206 28 H 3.368856 4.521519 4.785961 4.024729 2.670461 21 22 23 24 25 21 H 0.000000 22 H 2.461060 0.000000 23 H 4.284363 2.480556 0.000000 24 H 4.943477 4.285950 2.478689 0.000000 25 H 4.293584 4.939118 4.270823 2.443832 0.000000 26 O 3.012423 5.068391 6.021945 5.464250 3.648907 27 H 3.948596 5.884953 6.570564 5.679272 3.644190 28 H 2.484741 4.714489 5.845318 5.458470 3.723409 26 27 28 26 O 0.000000 27 H 0.974220 0.000000 28 H 2.029750 2.678741 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 -0.631742 1.204675 -0.671417 2 6 0 0.668169 1.293475 0.152880 3 6 0 1.743196 0.282912 -0.002558 4 6 0 1.710855 -0.693741 -1.005089 5 6 0 2.753683 -1.602747 -1.130188 6 6 0 3.833523 -1.550795 -0.253130 7 6 0 3.874527 -0.581422 0.748203 8 6 0 2.839893 0.333475 0.868706 9 1 0 2.862450 1.092551 1.639521 10 1 0 4.714392 -0.540982 1.430762 11 1 0 4.643574 -2.263554 -0.350008 12 1 0 2.723098 -2.351755 -1.911562 13 1 0 0.879980 -0.749411 -1.695756 14 8 0 0.836375 2.304130 0.819236 15 6 0 -1.679039 0.201524 -0.172970 16 6 0 -1.710891 -0.322717 1.123979 17 6 0 -2.716198 -1.204829 1.513787 18 6 0 -3.707507 -1.575644 0.613406 19 6 0 -3.695571 -1.048938 -0.675365 20 6 0 -2.691600 -0.168671 -1.061205 21 1 0 -2.694177 0.235976 -2.067165 22 1 0 -4.468808 -1.325516 -1.382151 23 1 0 -4.488493 -2.263747 0.914040 24 1 0 -2.723377 -1.599958 2.522657 25 1 0 -0.965006 -0.040429 1.853094 26 8 0 -1.206336 2.501921 -0.753195 27 1 0 -0.734861 3.035163 -0.088012 28 1 0 -0.336871 0.923922 -1.687987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9081311 0.3328156 0.2903818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1000.2470279887 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.43D-06 NBF= 504 NBsUse= 503 1.00D-06 EigRej= 9.28D-07 NBFU= 503 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998779 0.038755 0.024451 0.018472 Ang= 5.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14335788. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 170. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1733 157. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 345. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1742 172. Error on total polarization charges = 0.01801 SCF Done: E(RB3LYP) = -691.371465732 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.002182517 -0.003462200 -0.001652036 2 6 -0.000703385 0.010323849 -0.002599792 3 6 0.000171817 -0.004346130 -0.000820666 4 6 0.000387230 -0.001505050 -0.000522018 5 6 0.000244312 0.000123514 0.000408022 6 6 0.000097101 0.000133559 -0.000326718 7 6 -0.000387776 0.000271564 -0.000060344 8 6 0.000267633 -0.000615557 0.000210475 9 1 -0.000002191 -0.000065053 0.000014472 10 1 0.000001829 0.000012129 0.000000373 11 1 0.000014977 -0.000016276 -0.000014724 12 1 0.000001518 0.000070967 0.000024593 13 1 0.000338021 -0.000230598 0.000355830 14 8 -0.000357792 -0.004577704 0.001317086 15 6 0.001032730 0.000130630 0.003214605 16 6 -0.001342770 0.003062408 -0.000297295 17 6 -0.000135781 0.000713146 -0.000052909 18 6 -0.000326678 -0.000147431 -0.000704980 19 6 -0.000198962 -0.000007160 -0.000632203 20 6 0.001904995 0.001083152 -0.000445368 21 1 0.000428865 0.000165884 0.000121487 22 1 0.000003006 0.000091354 -0.000046350 23 1 0.000121897 0.000041019 0.000026869 24 1 -0.000031163 0.000284015 0.000314630 25 1 -0.000135348 0.001327253 0.002773045 26 8 -0.002959199 -0.000327910 0.001589898 27 1 -0.000397576 -0.000860441 -0.000901672 28 1 -0.000219826 -0.001672933 -0.001294309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010323849 RMS 0.001678392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007197675 RMS 0.001570319 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= -8.66D-04 DEPred=-5.58D-03 R= 1.55D-01 Trust test= 1.55D-01 RLast= 5.70D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00445 0.00941 0.01020 0.01424 Eigenvalues --- 0.01625 0.01766 0.02096 0.02130 0.02151 Eigenvalues --- 0.02168 0.02172 0.02180 0.02185 0.02189 Eigenvalues --- 0.02193 0.02196 0.02197 0.02203 0.02204 Eigenvalues --- 0.02214 0.02218 0.02228 0.05031 0.06370 Eigenvalues --- 0.08798 0.15925 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16062 0.19289 0.20647 0.21975 Eigenvalues --- 0.22000 0.22000 0.22001 0.23396 0.23475 Eigenvalues --- 0.23923 0.24825 0.24993 0.25162 0.28506 Eigenvalues --- 0.31161 0.34241 0.34408 0.35488 0.35574 Eigenvalues --- 0.35578 0.35587 0.35589 0.35592 0.35632 Eigenvalues --- 0.35653 0.35751 0.35881 0.41957 0.42391 Eigenvalues --- 0.42436 0.42520 0.42857 0.45926 0.46192 Eigenvalues --- 0.46479 0.46816 0.46963 0.47033 0.47196 Eigenvalues --- 0.47760 0.52490 0.94232 RFO step: Lambda=-2.80340233D-03 EMin= 2.73122007D-03 Quartic linear search produced a step of -0.47501. Iteration 1 RMS(Cart)= 0.13961902 RMS(Int)= 0.01506843 Iteration 2 RMS(Cart)= 0.06775161 RMS(Int)= 0.00157622 Iteration 3 RMS(Cart)= 0.00164669 RMS(Int)= 0.00141826 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00141826 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91356 -0.00202 -0.00087 -0.00198 -0.00285 2.91071 R2 2.89788 -0.00720 -0.00993 0.00780 -0.00214 2.89574 R3 2.68560 0.00250 -0.00143 0.00610 0.00467 2.69027 R4 2.06939 -0.00099 -0.00123 0.00102 -0.00021 2.06917 R5 2.80361 -0.00019 -0.00065 0.00103 0.00039 2.80399 R6 2.30960 0.00085 0.00041 -0.00037 0.00004 2.30964 R7 2.64559 0.00054 0.00002 0.00063 0.00065 2.64624 R8 2.64859 0.00019 0.00019 -0.00017 0.00002 2.64861 R9 2.62491 0.00030 0.00026 -0.00019 0.00007 2.62498 R10 2.04446 -0.00035 -0.00083 0.00120 0.00037 2.04483 R11 2.63072 -0.00034 -0.00028 0.00019 -0.00009 2.63063 R12 2.04623 0.00001 0.00003 -0.00004 -0.00002 2.04621 R13 2.63482 0.00010 0.00002 0.00004 0.00007 2.63489 R14 2.04719 0.00000 0.00003 -0.00005 -0.00002 2.04716 R15 2.61986 -0.00023 -0.00017 0.00007 -0.00009 2.61977 R16 2.04658 -0.00000 0.00001 -0.00003 -0.00002 2.04656 R17 2.04480 0.00002 -0.00003 0.00011 0.00007 2.04487 R18 2.64421 -0.00436 -0.00470 0.00464 -0.00012 2.64409 R19 2.63973 0.00066 0.00030 0.00012 0.00036 2.64009 R20 2.63257 -0.00037 -0.00033 0.00017 -0.00017 2.63240 R21 2.04199 0.00258 0.00359 -0.00354 0.00005 2.04204 R22 2.62589 0.00151 0.00124 -0.00083 0.00047 2.62636 R23 2.04754 -0.00010 -0.00005 -0.00004 -0.00009 2.04745 R24 2.63106 0.00065 0.00111 -0.00143 -0.00026 2.63080 R25 2.04737 -0.00001 -0.00004 0.00006 0.00002 2.04739 R26 2.62645 -0.00007 0.00007 -0.00013 -0.00006 2.62639 R27 2.04749 0.00005 -0.00001 0.00009 0.00008 2.04757 R28 2.04902 0.00008 -0.00006 0.00025 0.00019 2.04921 R29 1.84101 -0.00043 0.00016 -0.00076 -0.00060 1.84040 A1 2.02607 -0.00714 -0.03515 0.04739 0.01229 2.03835 A2 1.89555 0.00156 -0.00038 0.00225 0.00208 1.89763 A3 1.85881 0.00288 0.01629 -0.02325 -0.00683 1.85198 A4 1.91740 0.00302 0.00978 -0.01543 -0.00528 1.91212 A5 1.89434 0.00001 0.00186 -0.00836 -0.00652 1.88782 A6 1.86448 0.00013 0.01026 -0.00674 0.00372 1.86819 A7 2.11260 -0.00115 0.00050 0.00751 -0.00160 2.11100 A8 2.04334 0.00146 0.00165 0.01034 0.00233 2.04567 A9 2.11842 0.00025 0.00204 0.00783 0.00022 2.11864 A10 2.13349 0.00100 0.00190 -0.00173 0.00016 2.13366 A11 2.06836 -0.00071 -0.00126 0.00113 -0.00014 2.06822 A12 2.08105 -0.00028 -0.00057 0.00073 0.00014 2.08119 A13 2.09865 -0.00002 0.00029 -0.00056 -0.00028 2.09837 A14 2.10690 0.00033 0.00026 0.00050 0.00076 2.10766 A15 2.07762 -0.00031 -0.00056 0.00007 -0.00049 2.07713 A16 2.09576 0.00003 0.00004 -0.00000 0.00003 2.09580 A17 2.09031 0.00001 0.00005 -0.00007 -0.00001 2.09030 A18 2.09711 -0.00004 -0.00009 0.00007 -0.00002 2.09709 A19 2.09580 0.00004 -0.00016 0.00033 0.00016 2.09596 A20 2.09338 -0.00004 0.00008 -0.00023 -0.00014 2.09324 A21 2.09401 -0.00000 0.00008 -0.00010 -0.00002 2.09399 A22 2.09357 0.00009 0.00007 -0.00004 0.00003 2.09360 A23 2.09600 -0.00005 -0.00003 -0.00000 -0.00003 2.09597 A24 2.09361 -0.00004 -0.00004 0.00004 0.00000 2.09362 A25 2.10147 0.00014 0.00035 -0.00041 -0.00007 2.10140 A26 2.07652 -0.00006 -0.00021 0.00034 0.00012 2.07665 A27 2.10517 -0.00008 -0.00013 0.00009 -0.00004 2.10513 A28 2.16749 -0.00655 -0.03234 0.05195 0.02020 2.18769 A29 2.05074 0.00332 0.02592 -0.04690 -0.02052 2.03022 A30 2.06415 0.00323 0.00649 -0.00712 -0.00042 2.06374 A31 2.10949 -0.00145 -0.00231 0.00112 -0.00129 2.10821 A32 2.10810 -0.00070 -0.00861 0.01455 0.00604 2.11415 A33 2.06546 0.00216 0.01097 -0.01593 -0.00485 2.06061 A34 2.09726 0.00025 -0.00110 0.00294 0.00183 2.09909 A35 2.09005 -0.00054 0.00036 -0.00245 -0.00208 2.08797 A36 2.09587 0.00029 0.00074 -0.00050 0.00024 2.09612 A37 2.08600 0.00026 0.00168 -0.00233 -0.00059 2.08541 A38 2.09895 -0.00011 -0.00080 0.00115 0.00033 2.09928 A39 2.09821 -0.00015 -0.00087 0.00118 0.00029 2.09849 A40 2.09758 -0.00089 -0.00028 -0.00086 -0.00115 2.09644 A41 2.09571 0.00054 -0.00006 0.00115 0.00108 2.09679 A42 2.08989 0.00036 0.00035 -0.00029 0.00005 2.08995 A43 2.11173 -0.00139 -0.00440 0.00622 0.00170 2.11343 A44 2.08605 0.00065 0.00412 -0.00716 -0.00298 2.08306 A45 2.08541 0.00073 0.00028 0.00094 0.00127 2.08668 A46 1.83866 0.00107 0.00118 0.00113 0.00231 1.84096 D1 1.38334 -0.00441 -0.09467 -0.21943 -0.31369 1.06964 D2 -1.89873 0.00011 -0.02506 -0.01557 -0.04052 -1.93926 D3 -2.72993 -0.00438 -0.10684 -0.20306 -0.30984 -3.03977 D4 0.27118 0.00015 -0.03723 0.00080 -0.03667 0.23451 D5 -0.72756 -0.00202 -0.08640 -0.22158 -0.30800 -1.03556 D6 2.27355 0.00251 -0.01679 -0.01772 -0.03483 2.23873 D7 0.33416 0.00043 -0.09163 0.13963 0.04796 0.38212 D8 -2.85135 0.00073 -0.05203 0.08272 0.03089 -2.82045 D9 -1.82446 0.00124 -0.07307 0.11336 0.04017 -1.78429 D10 1.27322 0.00155 -0.03347 0.05645 0.02310 1.29632 D11 2.42594 -0.00060 -0.09226 0.13476 0.04230 2.46824 D12 -0.75957 -0.00029 -0.05266 0.07785 0.02523 -0.73434 D13 -0.23391 0.00269 0.02819 -0.05886 -0.03080 -0.26471 D14 1.99914 -0.00316 -0.00993 -0.00763 -0.01734 1.98180 D15 -2.23258 -0.00147 0.00386 -0.02953 -0.02577 -2.25835 D16 0.13980 0.00137 0.03307 0.07130 0.10403 0.24384 D17 -3.02772 0.00180 0.03623 0.07742 0.11331 -2.91441 D18 -2.85524 -0.00344 -0.03955 -0.14157 -0.18079 -3.03603 D19 0.26042 -0.00301 -0.03640 -0.13546 -0.17152 0.08890 D20 3.11817 -0.00005 0.00101 -0.00154 -0.00053 3.11763 D21 -0.01726 0.00005 0.00237 -0.00173 0.00064 -0.01662 D22 0.00269 -0.00047 -0.00216 -0.00770 -0.00987 -0.00718 D23 -3.13273 -0.00038 -0.00080 -0.00789 -0.00870 -3.14143 D24 -3.12784 0.00008 -0.00023 0.00147 0.00123 -3.12661 D25 0.02089 -0.00015 -0.00163 -0.00132 -0.00295 0.01793 D26 -0.01138 0.00052 0.00286 0.00736 0.01022 -0.00116 D27 3.13734 0.00029 0.00146 0.00457 0.00603 -3.13981 D28 0.00612 0.00016 0.00029 0.00348 0.00377 0.00989 D29 -3.13617 0.00016 0.00083 0.00243 0.00326 -3.13291 D30 -3.14154 0.00007 -0.00105 0.00367 0.00262 -3.13892 D31 -0.00065 0.00007 -0.00050 0.00262 0.00211 0.00146 D32 -0.00636 0.00012 0.00093 0.00119 0.00212 -0.00424 D33 3.13695 0.00000 0.00046 -0.00089 -0.00043 3.13652 D34 3.13594 0.00011 0.00038 0.00225 0.00263 3.13857 D35 -0.00394 -0.00000 -0.00008 0.00016 0.00008 -0.00385 D36 -0.00231 -0.00008 -0.00023 -0.00155 -0.00178 -0.00409 D37 3.14134 -0.00012 -0.00070 -0.00191 -0.00261 3.13873 D38 3.13757 0.00004 0.00023 0.00053 0.00076 3.13833 D39 -0.00197 -0.00001 -0.00024 0.00018 -0.00007 -0.00203 D40 0.01122 -0.00024 -0.00168 -0.00277 -0.00444 0.00678 D41 -3.13762 -0.00001 -0.00025 0.00007 -0.00019 -3.13781 D42 -3.13243 -0.00019 -0.00120 -0.00241 -0.00362 -3.13604 D43 0.00191 0.00004 0.00022 0.00042 0.00064 0.00256 D44 3.11207 -0.00016 0.03121 -0.05814 -0.02591 3.08616 D45 -0.01187 -0.00041 0.01903 -0.04019 -0.02048 -0.03235 D46 0.01470 -0.00047 -0.00824 0.00010 -0.00809 0.00661 D47 -3.10924 -0.00072 -0.02042 0.01805 -0.00266 -3.11190 D48 -3.11552 0.00054 -0.02961 0.05442 0.02604 -3.08948 D49 0.02698 0.00035 -0.02701 0.04606 0.02009 0.04708 D50 -0.01517 0.00057 0.00849 0.00258 0.01082 -0.00435 D51 3.12734 0.00039 0.01109 -0.00578 0.00488 3.13221 D52 -0.00171 0.00006 0.00077 0.00058 0.00154 -0.00016 D53 3.14148 -0.00001 -0.00202 0.00431 0.00229 -3.13941 D54 3.12266 0.00027 0.01275 -0.01664 -0.00361 3.11904 D55 -0.01734 0.00020 0.00995 -0.01292 -0.00286 -0.02021 D56 -0.01112 0.00029 0.00661 -0.00399 0.00248 -0.00864 D57 3.13856 -0.00005 0.00178 -0.00391 -0.00223 3.13633 D58 3.12887 0.00036 0.00941 -0.00773 0.00172 3.13059 D59 -0.00463 0.00002 0.00459 -0.00765 -0.00299 -0.00762 D60 0.01068 -0.00019 -0.00637 0.00667 0.00021 0.01089 D61 -3.13272 -0.00027 -0.00455 0.00038 -0.00404 -3.13676 D62 -3.13900 0.00014 -0.00155 0.00659 0.00492 -3.13409 D63 0.00078 0.00006 0.00027 0.00030 0.00067 0.00145 D64 0.00264 -0.00027 -0.00126 -0.00599 -0.00702 -0.00438 D65 -3.13987 -0.00009 -0.00385 0.00236 -0.00107 -3.14093 D66 -3.13715 -0.00020 -0.00308 0.00027 -0.00279 -3.13994 D67 0.00353 -0.00001 -0.00567 0.00862 0.00316 0.00669 Item Value Threshold Converged? Maximum Force 0.007198 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.787446 0.001800 NO RMS Displacement 0.204011 0.001200 NO Predicted change in Energy=-2.283516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003461 -0.091090 0.066661 2 6 0 0.006606 0.074250 1.598011 3 6 0 1.281890 0.080958 2.356492 4 6 0 2.524508 0.227372 1.727694 5 6 0 3.690744 0.256295 2.481746 6 6 0 3.629617 0.127834 3.866525 7 6 0 2.397302 -0.025109 4.500671 8 6 0 1.230982 -0.044393 3.751529 9 1 0 0.268650 -0.158995 4.232907 10 1 0 2.349947 -0.127714 5.577753 11 1 0 4.541003 0.145994 4.451854 12 1 0 4.646952 0.377934 1.988445 13 1 0 2.592332 0.326263 0.652281 14 8 0 -1.073724 0.055190 2.169259 15 6 0 0.577594 -1.394710 -0.491082 16 6 0 0.710420 -2.591701 0.221170 17 6 0 1.192599 -3.741456 -0.400146 18 6 0 1.549855 -3.714740 -1.742990 19 6 0 1.412347 -2.532557 -2.465238 20 6 0 0.933524 -1.386275 -1.842031 21 1 0 0.829445 -0.470514 -2.413403 22 1 0 1.683442 -2.501023 -3.513829 23 1 0 1.929488 -4.607616 -2.225153 24 1 0 1.285924 -4.658792 0.168781 25 1 0 0.423236 -2.658004 1.260796 26 8 0 -1.337337 0.075136 -0.402236 27 1 0 -1.901618 0.003049 0.388253 28 1 0 0.583312 0.742603 -0.332827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540283 0.000000 3 C 2.631549 1.483808 0.000000 4 C 3.041558 2.525885 1.400330 0.000000 5 C 4.427241 3.793020 2.418473 1.389078 0.000000 6 C 5.261763 4.274955 2.791813 2.409517 1.392067 7 C 5.042664 3.761747 2.419277 2.787352 2.414174 8 C 3.886423 2.480083 1.401582 2.417225 2.784455 9 H 4.175675 2.658147 2.145965 3.393268 3.866492 10 H 5.992663 4.622811 3.400120 3.870338 3.395653 11 H 6.319674 5.358201 3.875124 3.390268 2.148588 12 H 5.053670 4.666634 3.398131 2.143695 1.082809 13 H 2.693561 2.764759 2.163739 1.082078 2.135029 14 O 2.363848 1.222211 2.363183 3.629311 4.778937 15 C 1.532360 2.616903 3.283642 3.368173 4.610339 16 C 2.605102 3.081938 3.468326 3.675283 4.701449 17 C 3.869579 4.467530 4.713584 4.696092 5.525219 18 C 4.338026 5.282078 5.593289 5.341895 6.180689 19 C 3.791542 5.028076 5.486033 5.141477 6.118941 20 C 2.489689 3.850480 4.461135 4.228241 5.384733 21 H 2.643560 4.131013 4.822937 4.528682 5.716447 22 H 4.633932 5.964455 6.425615 5.968676 6.897752 23 H 5.421044 6.343022 6.587380 6.273449 6.993894 24 H 4.747298 5.106960 5.220280 5.276258 5.940627 25 H 2.863054 2.784333 3.072417 3.599824 4.545379 26 O 1.423629 2.409807 3.804072 4.412893 5.799290 27 H 1.927507 2.260510 3.743629 4.629797 5.976735 28 H 1.094960 2.123069 2.856260 2.877404 4.220717 6 7 8 9 10 6 C 0.000000 7 C 1.394322 0.000000 8 C 2.407558 1.386322 0.000000 9 H 3.393024 2.149601 1.082101 0.000000 10 H 2.152014 1.082994 2.143389 2.478182 0.000000 11 H 1.083311 2.151072 3.388648 4.288818 2.478567 12 H 2.150512 3.396269 3.867257 4.949286 4.291276 13 H 3.383297 3.869316 3.405290 4.296028 4.952285 14 O 5.000740 4.182099 2.797349 2.471130 4.834542 15 C 5.533690 5.486779 4.500002 4.892700 6.448044 16 C 5.404276 5.267552 4.384427 4.712458 6.119826 17 C 6.254194 6.267420 5.559330 5.928988 7.080527 18 C 7.110376 7.301702 6.615351 7.070796 8.191470 19 C 7.217007 7.468689 6.698660 7.197707 8.447016 20 C 6.492230 6.650210 5.759952 6.233229 7.657900 21 H 6.901918 7.103589 6.192673 6.677198 8.141745 22 H 8.072676 8.418548 7.682784 8.215756 9.419856 23 H 7.900853 8.151990 7.551930 8.015932 9.007312 24 H 6.486755 6.439833 5.842241 6.148182 7.135811 25 H 4.983131 4.617994 3.699617 3.886179 5.361968 26 O 6.549483 6.164096 4.885111 4.911065 7.028334 27 H 6.535175 5.949243 4.596419 4.417883 6.709979 28 H 5.224220 5.219449 4.209609 4.664528 6.230041 11 12 13 14 15 11 H 0.000000 12 H 2.476571 0.000000 13 H 4.273941 2.451422 0.000000 14 O 6.061653 5.732625 3.976766 0.000000 15 C 6.520352 5.084289 2.885861 3.450576 0.000000 16 C 6.329852 5.238156 3.498852 3.739553 1.399191 17 C 7.061584 5.882797 4.428678 5.113960 2.427698 18 C 7.888493 6.345518 4.811838 6.033343 2.809823 19 C 8.050421 6.226469 4.391371 5.861360 2.426685 20 C 7.414495 5.619122 3.450510 4.711403 1.397076 21 H 7.828633 5.888080 3.625057 4.989911 2.147762 22 H 8.867043 6.880829 5.116258 6.814226 3.403502 23 H 8.602281 7.070695 5.749970 7.076150 3.893249 24 H 7.212920 6.322681 5.176026 5.638393 3.404612 25 H 5.916186 5.252254 3.739133 3.229182 2.165368 26 O 7.623784 6.451260 4.076440 2.585049 2.415637 27 H 7.618441 6.751661 4.513287 1.964717 2.978834 28 H 6.237983 4.694088 2.275948 3.078756 2.143172 16 17 18 19 20 16 C 0.000000 17 C 1.393006 0.000000 18 C 2.413253 1.389811 0.000000 19 C 2.777226 2.402984 1.392159 0.000000 20 C 2.399922 2.773631 2.410689 1.389828 0.000000 21 H 3.384461 3.857998 3.390199 2.143475 1.084397 22 H 3.860727 3.387421 2.151006 1.083527 2.144749 23 H 3.396253 2.150323 1.083434 2.151963 3.393489 24 H 2.146348 1.083463 2.148432 3.387464 3.857060 25 H 1.080599 2.127091 3.377675 3.857124 3.391935 26 O 3.419645 4.578969 4.949410 4.314720 3.060318 27 H 3.685565 4.921084 5.502437 5.055103 3.865542 28 H 3.382404 4.525765 4.773958 3.995141 2.632958 21 22 23 24 25 21 H 0.000000 22 H 2.462360 0.000000 23 H 4.284991 2.481725 0.000000 24 H 4.941429 4.286677 2.479458 0.000000 25 H 4.295330 4.940628 4.268679 2.437187 0.000000 26 O 3.006239 5.044177 5.993609 5.442208 3.651760 27 H 3.941096 5.860825 6.539533 5.651668 3.639709 28 H 2.420956 4.674417 5.832490 5.469949 3.758908 26 27 28 26 O 0.000000 27 H 0.973900 0.000000 28 H 2.034508 2.691054 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 -0.681890 1.366697 -0.624805 2 6 0 0.708912 1.462606 0.030132 3 6 0 1.686011 0.352137 -0.087438 4 6 0 1.526334 -0.689127 -1.010042 5 6 0 2.481919 -1.692905 -1.103974 6 6 0 3.597808 -1.673996 -0.271937 7 6 0 3.761774 -0.644794 0.654342 8 6 0 2.814681 0.363651 0.743467 9 1 0 2.933004 1.169379 1.456028 10 1 0 4.628562 -0.631509 1.303478 11 1 0 4.339207 -2.460571 -0.343974 12 1 0 2.354950 -2.490146 -1.825612 13 1 0 0.664506 -0.722209 -1.663534 14 8 0 0.917110 2.418896 0.762226 15 6 0 -1.595012 0.233884 -0.144107 16 6 0 -1.483955 -0.430063 1.082505 17 6 0 -2.408053 -1.404721 1.452032 18 6 0 -3.458323 -1.732174 0.602748 19 6 0 -3.585752 -1.071190 -0.615844 20 6 0 -2.660730 -0.101087 -0.983071 21 1 0 -2.769032 0.408565 -1.934092 22 1 0 -4.403114 -1.314941 -1.284077 23 1 0 -4.174356 -2.493649 0.887852 24 1 0 -2.305276 -1.905646 2.407229 25 1 0 -0.693874 -0.188499 1.779005 26 8 0 -1.348110 2.614977 -0.467737 27 1 0 -0.844656 3.094287 0.214376 28 1 0 -0.504264 1.230435 -1.696634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8532120 0.3683279 0.3020127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1008.0636383343 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.22D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999762 -0.015665 -0.015054 -0.001833 Ang= -2.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 510. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1853 480. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1825 503. Error on total polarization charges = 0.01791 SCF Done: E(RB3LYP) = -691.371569294 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000032957 0.004877164 -0.000288794 2 6 0.000968107 -0.023680107 0.000744910 3 6 0.000179096 0.005823796 -0.001308103 4 6 -0.000082817 0.000807239 -0.000048064 5 6 0.000226322 -0.000505148 -0.000096483 6 6 0.000000337 0.000015379 -0.000087568 7 6 0.000005753 -0.000320758 -0.000140813 8 6 -0.000077867 0.000555200 0.000113378 9 1 0.000053767 0.000115928 -0.000098458 10 1 0.000010376 -0.000045104 0.000002602 11 1 0.000019513 0.000089571 0.000020337 12 1 0.000054146 -0.000087990 0.000033866 13 1 -0.000265563 0.000270979 0.000100126 14 8 -0.001306401 0.006505720 -0.000260937 15 6 0.001041264 -0.000022665 0.001594814 16 6 -0.002868232 0.002655171 -0.000230553 17 6 -0.000135667 0.000867378 -0.000168188 18 6 -0.000077851 -0.000048079 -0.000722540 19 6 0.000424643 -0.000048656 -0.000454513 20 6 0.001455819 0.000475861 -0.000721799 21 1 0.000413156 -0.000049134 -0.000047096 22 1 -0.000029332 0.000025479 -0.000029992 23 1 -0.000051786 0.000002348 0.000002898 24 1 0.000008917 0.000228127 0.000258618 25 1 -0.000248799 0.002066658 0.002539767 26 8 -0.000394491 -0.000099732 0.001478445 27 1 0.000064390 0.000173288 0.000229098 28 1 0.000580242 -0.000647914 -0.002414957 ------------------------------------------------------------------- Cartesian Forces: Max 0.023680107 RMS 0.002909672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009200413 RMS 0.001758479 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 1 2 3 DE= -1.04D-04 DEPred=-2.28D-03 R= 4.54D-02 Trust test= 4.54D-02 RLast= 6.27D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00512 0.00973 0.01410 0.01515 Eigenvalues --- 0.01747 0.02065 0.02084 0.02151 0.02165 Eigenvalues --- 0.02171 0.02180 0.02185 0.02189 0.02192 Eigenvalues --- 0.02196 0.02197 0.02202 0.02204 0.02211 Eigenvalues --- 0.02214 0.02228 0.03233 0.05036 0.06365 Eigenvalues --- 0.08840 0.15935 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.16085 0.19532 0.21187 0.21832 Eigenvalues --- 0.22000 0.22000 0.22003 0.22741 0.23478 Eigenvalues --- 0.24212 0.24846 0.25041 0.25830 0.28634 Eigenvalues --- 0.32737 0.34258 0.34416 0.35488 0.35577 Eigenvalues --- 0.35580 0.35589 0.35592 0.35632 0.35653 Eigenvalues --- 0.35751 0.35872 0.35941 0.41958 0.42391 Eigenvalues --- 0.42423 0.42521 0.43207 0.45926 0.46192 Eigenvalues --- 0.46514 0.46948 0.47024 0.47168 0.47496 Eigenvalues --- 0.47760 0.52488 0.94250 RFO step: Lambda=-1.66824026D-03 EMin= 2.37326680D-03 Quartic linear search produced a step of -0.48281. Iteration 1 RMS(Cart)= 0.10970961 RMS(Int)= 0.00369291 Iteration 2 RMS(Cart)= 0.00676258 RMS(Int)= 0.00027935 Iteration 3 RMS(Cart)= 0.00002196 RMS(Int)= 0.00027914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91071 -0.00213 0.00138 -0.00487 -0.00349 2.90722 R2 2.89574 -0.00600 0.00103 -0.01458 -0.01355 2.88219 R3 2.69027 -0.00025 -0.00225 0.00198 -0.00028 2.68999 R4 2.06917 0.00070 0.00010 -0.00039 -0.00029 2.06889 R5 2.80399 -0.00063 -0.00019 -0.00076 -0.00095 2.80304 R6 2.30964 0.00093 -0.00002 0.00063 0.00061 2.31025 R7 2.64624 -0.00008 -0.00031 0.00039 0.00008 2.64632 R8 2.64861 -0.00017 -0.00001 0.00003 0.00002 2.64863 R9 2.62498 0.00008 -0.00003 0.00029 0.00025 2.62523 R10 2.04483 -0.00009 -0.00018 -0.00042 -0.00060 2.04423 R11 2.63063 -0.00004 0.00004 -0.00029 -0.00024 2.63038 R12 2.04621 0.00002 0.00001 0.00003 0.00003 2.04625 R13 2.63489 0.00013 -0.00003 0.00015 0.00012 2.63500 R14 2.04716 0.00003 0.00001 0.00003 0.00004 2.04720 R15 2.61977 0.00003 0.00004 -0.00016 -0.00012 2.61965 R16 2.04656 0.00001 0.00001 0.00000 0.00001 2.04658 R17 2.04487 -0.00010 -0.00003 -0.00007 -0.00010 2.04477 R18 2.64409 -0.00486 0.00006 -0.00674 -0.00668 2.63741 R19 2.64009 0.00102 -0.00017 0.00114 0.00097 2.64106 R20 2.63240 -0.00036 0.00008 -0.00065 -0.00057 2.63183 R21 2.04204 0.00238 -0.00002 0.00465 0.00463 2.04666 R22 2.62636 0.00144 -0.00023 0.00215 0.00192 2.62829 R23 2.04745 -0.00006 0.00004 -0.00015 -0.00010 2.04735 R24 2.63080 0.00045 0.00013 0.00099 0.00111 2.63191 R25 2.04739 -0.00002 -0.00001 -0.00003 -0.00004 2.04735 R26 2.62639 0.00006 0.00003 0.00011 0.00014 2.62653 R27 2.04757 0.00002 -0.00004 0.00007 0.00003 2.04760 R28 2.04921 -0.00006 -0.00009 0.00004 -0.00006 2.04916 R29 1.84040 0.00013 0.00029 -0.00022 0.00007 1.84048 A1 2.03835 -0.00792 -0.00593 -0.02901 -0.03496 2.00339 A2 1.89763 0.00079 -0.00101 0.00089 -0.00024 1.89739 A3 1.85198 0.00381 0.00330 0.01516 0.01839 1.87037 A4 1.91212 0.00405 0.00255 0.00718 0.00955 1.92167 A5 1.88782 0.00052 0.00315 -0.00224 0.00095 1.88877 A6 1.86819 -0.00085 -0.00179 0.01145 0.00956 1.87775 A7 2.11100 -0.00188 0.00077 -0.00368 -0.00100 2.11000 A8 2.04567 0.00079 -0.00112 0.00341 0.00419 2.04986 A9 2.11864 0.00173 -0.00011 0.00271 0.00451 2.12315 A10 2.13366 -0.00072 -0.00008 0.00054 0.00047 2.13412 A11 2.06822 0.00062 0.00007 -0.00021 -0.00015 2.06807 A12 2.08119 0.00010 -0.00007 -0.00021 -0.00027 2.08092 A13 2.09837 0.00013 0.00013 0.00020 0.00033 2.09870 A14 2.10766 -0.00031 -0.00037 0.00015 -0.00022 2.10744 A15 2.07713 0.00018 0.00024 -0.00034 -0.00010 2.07703 A16 2.09580 -0.00020 -0.00002 -0.00021 -0.00023 2.09557 A17 2.09030 0.00016 0.00000 0.00028 0.00028 2.09058 A18 2.09709 0.00004 0.00001 -0.00006 -0.00005 2.09704 A19 2.09596 0.00003 -0.00008 0.00006 -0.00002 2.09595 A20 2.09324 -0.00002 0.00007 -0.00007 -0.00000 2.09323 A21 2.09399 -0.00001 0.00001 0.00001 0.00002 2.09401 A22 2.09360 0.00009 -0.00001 0.00021 0.00020 2.09379 A23 2.09597 -0.00005 0.00002 -0.00012 -0.00011 2.09586 A24 2.09362 -0.00004 -0.00000 -0.00008 -0.00009 2.09353 A25 2.10140 -0.00016 0.00003 -0.00004 0.00000 2.10140 A26 2.07665 0.00001 -0.00006 -0.00009 -0.00015 2.07650 A27 2.10513 0.00015 0.00002 0.00013 0.00015 2.10528 A28 2.18769 -0.00920 -0.00975 -0.01998 -0.02971 2.15798 A29 2.03022 0.00611 0.00991 0.01184 0.02176 2.05198 A30 2.06374 0.00309 0.00020 0.00791 0.00813 2.07187 A31 2.10821 -0.00125 0.00062 -0.00454 -0.00393 2.10428 A32 2.11415 -0.00144 -0.00292 -0.00451 -0.00744 2.10671 A33 2.06061 0.00271 0.00234 0.00916 0.01150 2.07211 A34 2.09909 0.00024 -0.00089 0.00084 -0.00005 2.09904 A35 2.08797 -0.00044 0.00100 -0.00195 -0.00095 2.08702 A36 2.09612 0.00020 -0.00012 0.00112 0.00100 2.09712 A37 2.08541 0.00023 0.00029 0.00145 0.00173 2.08714 A38 2.09928 -0.00012 -0.00016 -0.00069 -0.00085 2.09843 A39 2.09849 -0.00011 -0.00014 -0.00074 -0.00088 2.09761 A40 2.09644 -0.00086 0.00055 -0.00177 -0.00121 2.09522 A41 2.09679 0.00047 -0.00052 0.00116 0.00064 2.09742 A42 2.08995 0.00040 -0.00003 0.00060 0.00058 2.09052 A43 2.11343 -0.00145 -0.00082 -0.00381 -0.00463 2.10880 A44 2.08306 0.00093 0.00144 0.00213 0.00358 2.08664 A45 2.08668 0.00051 -0.00062 0.00167 0.00105 2.08774 A46 1.84096 -0.00029 -0.00111 0.00182 0.00071 1.84167 D1 1.06964 0.00260 0.15145 -0.03945 0.11190 1.18154 D2 -1.93926 -0.00290 0.01957 -0.06010 -0.04069 -1.97995 D3 -3.03977 0.00274 0.14959 -0.05100 0.09865 -2.94112 D4 0.23451 -0.00276 0.01770 -0.07166 -0.05394 0.18057 D5 -1.03556 0.00407 0.14870 -0.02964 0.11918 -0.91638 D6 2.23873 -0.00144 0.01682 -0.05029 -0.03341 2.20532 D7 0.38212 0.00001 -0.02316 0.12022 0.09703 0.47915 D8 -2.82045 0.00031 -0.01492 0.11608 0.10112 -2.71933 D9 -1.78429 0.00160 -0.01939 0.13528 0.11588 -1.66841 D10 1.29632 0.00190 -0.01115 0.13114 0.11997 1.41629 D11 2.46824 0.00013 -0.02042 0.11900 0.09863 2.56687 D12 -0.73434 0.00042 -0.01218 0.11486 0.10272 -0.63162 D13 -0.26471 0.00381 0.01487 0.00250 0.01743 -0.24728 D14 1.98180 -0.00286 0.00837 -0.02888 -0.02061 1.96119 D15 -2.25835 -0.00058 0.01244 -0.02140 -0.00891 -2.26726 D16 0.24384 -0.00266 -0.05023 -0.03741 -0.08762 0.15622 D17 -2.91441 -0.00262 -0.05471 -0.02897 -0.08365 -2.99807 D18 -3.03603 0.00299 0.08729 -0.01586 0.07140 -2.96463 D19 0.08890 0.00303 0.08281 -0.00742 0.07537 0.16427 D20 3.11763 0.00044 0.00026 0.00581 0.00607 3.12370 D21 -0.01662 0.00026 -0.00031 0.00466 0.00435 -0.01227 D22 -0.00718 0.00039 0.00477 -0.00268 0.00208 -0.00510 D23 -3.14143 0.00021 0.00420 -0.00384 0.00036 -3.14107 D24 -3.12661 -0.00037 -0.00060 -0.00429 -0.00488 -3.13149 D25 0.01793 -0.00018 0.00143 -0.00522 -0.00379 0.01414 D26 -0.00116 -0.00034 -0.00494 0.00390 -0.00104 -0.00220 D27 -3.13981 -0.00014 -0.00291 0.00297 0.00005 -3.13976 D28 0.00989 -0.00024 -0.00182 -0.00030 -0.00212 0.00778 D29 -3.13291 -0.00018 -0.00157 0.00028 -0.00129 -3.13420 D30 -3.13892 -0.00006 -0.00126 0.00084 -0.00042 -3.13934 D31 0.00146 -0.00000 -0.00102 0.00142 0.00040 0.00187 D32 -0.00424 0.00002 -0.00102 0.00211 0.00109 -0.00315 D33 3.13652 0.00008 0.00021 0.00087 0.00107 3.13760 D34 3.13857 -0.00004 -0.00127 0.00153 0.00026 3.13883 D35 -0.00385 0.00002 -0.00004 0.00028 0.00024 -0.00361 D36 -0.00409 0.00003 0.00086 -0.00090 -0.00004 -0.00413 D37 3.13873 0.00002 0.00126 -0.00179 -0.00053 3.13820 D38 3.13833 -0.00002 -0.00037 0.00034 -0.00003 3.13830 D39 -0.00203 -0.00003 0.00003 -0.00055 -0.00052 -0.00255 D40 0.00678 0.00013 0.00215 -0.00212 0.00002 0.00680 D41 -3.13781 -0.00007 0.00009 -0.00117 -0.00108 -3.13889 D42 -3.13604 0.00014 0.00175 -0.00123 0.00052 -3.13553 D43 0.00256 -0.00006 -0.00031 -0.00028 -0.00059 0.00196 D44 3.08616 0.00018 0.01251 -0.01273 -0.00020 3.08596 D45 -0.03235 -0.00030 0.00989 -0.01848 -0.00853 -0.04089 D46 0.00661 -0.00020 0.00391 -0.00863 -0.00474 0.00187 D47 -3.11190 -0.00068 0.00129 -0.01437 -0.01307 -3.12497 D48 -3.08948 0.00037 -0.01257 0.01579 0.00325 -3.08623 D49 0.04708 0.00038 -0.00970 0.01316 0.00348 0.05056 D50 -0.00435 0.00018 -0.00522 0.01092 0.00571 0.00136 D51 3.13221 0.00019 -0.00235 0.00829 0.00594 3.13815 D52 -0.00016 0.00003 -0.00075 0.00022 -0.00053 -0.00069 D53 -3.13941 -0.00010 -0.00111 -0.00100 -0.00212 -3.14153 D54 3.11904 0.00044 0.00174 0.00562 0.00740 3.12645 D55 -0.02021 0.00031 0.00138 0.00440 0.00581 -0.01439 D56 -0.00864 0.00019 -0.00120 0.00612 0.00493 -0.00372 D57 3.13633 -0.00001 0.00108 -0.00075 0.00033 3.13666 D58 3.13059 0.00031 -0.00083 0.00734 0.00652 3.13712 D59 -0.00762 0.00012 0.00144 0.00048 0.00193 -0.00569 D60 0.01089 -0.00022 -0.00010 -0.00387 -0.00397 0.00692 D61 -3.13676 -0.00014 0.00195 -0.00557 -0.00362 -3.14038 D62 -3.13409 -0.00002 -0.00237 0.00299 0.00062 -3.13346 D63 0.00145 0.00005 -0.00032 0.00129 0.00098 0.00243 D64 -0.00438 0.00002 0.00339 -0.00480 -0.00140 -0.00578 D65 -3.14093 0.00000 0.00052 -0.00216 -0.00163 3.14062 D66 -3.13994 -0.00006 0.00135 -0.00311 -0.00175 3.14149 D67 0.00669 -0.00007 -0.00153 -0.00047 -0.00199 0.00470 Item Value Threshold Converged? Maximum Force 0.009200 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.505508 0.001800 NO RMS Displacement 0.110329 0.001200 NO Predicted change in Energy=-2.063587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007993 -0.121315 0.086941 2 6 0 0.013298 -0.047927 1.623478 3 6 0 1.295523 0.039026 2.364109 4 6 0 2.520580 0.242731 1.716971 5 6 0 3.694049 0.338712 2.454310 6 6 0 3.657783 0.223316 3.840981 7 6 0 2.443301 0.014900 4.493593 8 6 0 1.269686 -0.072625 3.761008 9 1 0 0.321088 -0.231695 4.256676 10 1 0 2.415579 -0.078020 5.572244 11 1 0 4.574668 0.294798 4.413537 12 1 0 4.636276 0.503131 1.946681 13 1 0 2.568913 0.332854 0.640054 14 8 0 -1.063479 -0.042640 2.202366 15 6 0 0.560017 -1.409547 -0.499594 16 6 0 0.554092 -2.633196 0.171601 17 6 0 1.030548 -3.784536 -0.450512 18 6 0 1.518244 -3.727545 -1.751784 19 6 0 1.523319 -2.511976 -2.431573 20 6 0 1.050861 -1.363524 -1.807341 21 1 0 1.058862 -0.420607 -2.342782 22 1 0 1.900029 -2.456874 -3.446029 23 1 0 1.892981 -4.622663 -2.233573 24 1 0 1.018421 -4.726024 0.085426 25 1 0 0.166878 -2.708838 1.180231 26 8 0 -1.345205 0.072313 -0.361023 27 1 0 -1.902829 -0.030968 0.430776 28 1 0 0.590090 0.716930 -0.284878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538436 0.000000 3 C 2.628755 1.483305 0.000000 4 C 3.030381 2.525803 1.400374 0.000000 5 C 4.418277 3.793111 2.418858 1.389212 0.000000 6 C 5.258280 4.274712 2.792022 2.409363 1.391938 7 C 5.044400 3.761172 2.419231 2.787025 2.414104 8 C 3.890193 2.479547 1.401593 2.417080 2.784635 9 H 4.184156 2.657487 2.145839 3.393073 3.866620 10 H 5.997010 4.622187 3.400053 3.870018 3.395536 11 H 6.316119 5.357983 3.875354 3.390200 2.148486 12 H 5.041607 4.666910 3.398569 2.144003 1.082827 13 H 2.674444 2.764649 2.163382 1.081761 2.134827 14 O 2.365431 1.222534 2.365950 3.628019 4.779433 15 C 1.525189 2.580764 3.292435 3.389246 4.648022 16 C 2.575395 3.013971 3.535192 3.811325 4.889001 17 C 3.845337 4.393003 4.755200 4.810100 5.703806 18 C 4.326108 5.215059 5.583658 5.366566 6.241778 19 C 3.795141 4.979472 5.436733 5.078716 6.058906 20 C 2.500512 3.818095 4.407720 4.142572 5.295821 21 H 2.670452 4.118655 4.735198 4.365573 5.525655 22 H 4.645133 5.921375 6.352373 5.859139 6.771100 23 H 5.409309 6.272022 6.574722 6.298630 7.059414 24 H 4.717719 5.025979 5.289128 5.441227 6.198560 25 H 2.814452 2.701944 3.197837 3.813104 4.832367 26 O 1.423482 2.407953 3.794851 4.392197 5.778508 27 H 1.927897 2.257071 3.737931 4.614732 5.962918 28 H 1.094809 2.135303 2.823884 2.821179 4.157013 6 7 8 9 10 6 C 0.000000 7 C 1.394383 0.000000 8 C 2.407693 1.386258 0.000000 9 H 3.393136 2.149588 1.082048 0.000000 10 H 2.152010 1.083001 2.143286 2.478150 0.000000 11 H 1.083332 2.151157 3.388761 4.288909 2.478560 12 H 2.150377 3.396214 3.867455 4.949434 4.291147 13 H 3.382835 3.868673 3.404814 4.295508 4.951649 14 O 5.004609 4.189336 2.806051 2.484543 4.843674 15 C 5.577006 5.523380 4.521474 4.905765 6.487164 16 C 5.590789 5.409357 4.466816 4.744400 6.257876 17 C 6.432897 6.393415 5.618930 5.940002 7.206259 18 C 7.173978 7.339370 6.618996 7.053775 8.231989 19 C 7.168173 7.428956 6.660543 7.167825 8.413166 20 C 6.420098 6.598539 5.720212 6.211756 7.614017 21 H 6.738543 6.988731 6.117336 6.643256 8.037767 22 H 7.960756 8.333211 7.617307 8.171666 9.340984 23 H 7.968579 8.189298 7.551579 7.992169 9.047523 24 H 6.750289 6.628618 5.935248 6.171271 7.325379 25 H 5.278593 4.855844 3.850483 3.952788 5.591748 26 O 6.535254 6.158196 4.883627 4.918546 7.026362 27 H 6.527983 5.949574 4.599678 4.429854 6.714578 28 H 5.164989 5.173105 4.177852 4.647361 6.186294 11 12 13 14 15 11 H 0.000000 12 H 2.476404 0.000000 13 H 4.273601 2.451582 0.000000 14 O 6.065628 5.731532 3.971913 0.000000 15 C 6.569708 5.124303 2.893168 3.435806 0.000000 16 C 6.536987 5.445336 3.616132 3.667632 1.395657 17 C 7.270538 6.093595 4.528665 5.042271 2.421649 18 C 7.970706 6.426460 4.828213 5.989919 2.803444 19 C 8.002764 6.160396 4.315231 5.853421 2.424014 20 C 7.339385 5.516546 3.342443 4.721538 1.397586 21 H 7.649872 5.661332 3.427138 5.030464 2.150393 22 H 8.746323 6.732755 4.992601 6.820211 3.402058 23 H 8.692349 7.160583 5.768168 7.028145 3.886848 24 H 7.522506 6.625497 5.320139 5.545253 3.398736 25 H 6.237364 5.556952 3.913241 3.109204 2.159752 26 O 7.608602 6.425669 4.048501 2.581385 2.417640 27 H 7.610944 6.733730 4.491396 1.960402 2.971814 28 H 6.174962 4.625709 2.217827 3.081822 2.137500 16 17 18 19 20 16 C 0.000000 17 C 1.392702 0.000000 18 C 2.413835 1.390829 0.000000 19 C 2.780398 2.405585 1.392749 0.000000 20 C 2.403136 2.775374 2.410422 1.389901 0.000000 21 H 3.387103 3.859730 3.390598 2.144161 1.084368 22 H 3.863921 3.389957 2.151936 1.083543 2.145180 23 H 3.396390 2.150710 1.083413 2.151942 3.393056 24 H 2.145450 1.083409 2.149912 3.390017 3.858760 25 H 1.083046 2.135972 3.385360 3.863135 3.393653 26 O 3.348253 4.530729 4.957064 4.381114 3.145568 27 H 3.588206 4.844651 5.489261 5.107537 3.938166 28 H 3.381274 4.525995 4.771440 3.988113 2.618872 21 22 23 24 25 21 H 0.000000 22 H 2.463960 0.000000 23 H 4.285435 2.482084 0.000000 24 H 4.943121 4.289224 2.480583 0.000000 25 H 4.294561 4.946673 4.277407 2.448012 0.000000 26 O 3.154343 5.142528 6.002924 5.367502 3.520889 27 H 4.076280 5.947803 6.526146 5.540443 3.466461 28 H 2.397646 4.667102 5.831482 5.472324 3.749871 26 27 28 26 O 0.000000 27 H 0.973939 0.000000 28 H 2.041249 2.699288 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 -0.669058 1.320159 -0.690222 2 6 0 0.676795 1.410256 0.049607 3 6 0 1.680007 0.323098 -0.059253 4 6 0 1.541486 -0.734117 -0.967083 5 6 0 2.517732 -1.719126 -1.048400 6 6 0 3.634844 -1.663912 -0.219845 7 6 0 3.778617 -0.617977 0.691008 8 6 0 2.810243 0.370962 0.768236 9 1 0 2.912274 1.188757 1.469399 10 1 0 4.646270 -0.576796 1.337827 11 1 0 4.392995 -2.435203 -0.282493 12 1 0 2.406315 -2.529512 -1.757888 13 1 0 0.679392 -0.795057 -1.617689 14 8 0 0.891401 2.417517 0.708362 15 6 0 -1.609099 0.234050 -0.177491 16 6 0 -1.599278 -0.240697 1.134902 17 6 0 -2.530807 -1.188136 1.552314 18 6 0 -3.484550 -1.672489 0.663393 19 6 0 -3.505595 -1.200807 -0.646883 20 6 0 -2.572545 -0.258096 -1.062258 21 1 0 -2.594725 0.103690 -2.084252 22 1 0 -4.245151 -1.570753 -1.347072 23 1 0 -4.206056 -2.412893 0.987454 24 1 0 -2.508624 -1.545558 2.574826 25 1 0 -0.876801 0.129831 1.851648 26 8 0 -1.309391 2.590043 -0.629659 27 1 0 -0.828289 3.092244 0.052172 28 1 0 -0.446428 1.111748 -1.741700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8548121 0.3638700 0.3032303 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.8298946662 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.20D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999623 0.026600 0.006843 0.000116 Ang= 3.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14362032. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1750 164. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-12 for 979 861. Error on total polarization charges = 0.01787 SCF Done: E(RB3LYP) = -691.373951852 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000842549 -0.001083278 0.000528551 2 6 0.000270006 -0.000599349 -0.000166052 3 6 -0.000003726 -0.000322556 -0.000580980 4 6 -0.000049769 -0.000047582 -0.000028342 5 6 0.000011692 0.000016199 -0.000050332 6 6 -0.000036470 -0.000071889 0.000018797 7 6 0.000033697 0.000037375 0.000010402 8 6 0.000043066 0.000107504 -0.000054939 9 1 -0.000013170 0.000033661 -0.000035330 10 1 0.000021260 0.000017168 0.000010595 11 1 0.000004854 0.000011777 0.000015875 12 1 0.000011319 -0.000023249 0.000005403 13 1 -0.000107423 -0.000023874 0.000014419 14 8 0.000140558 -0.000845955 -0.000015801 15 6 0.001287540 0.001400709 -0.000931628 16 6 -0.001602321 0.000273469 0.000055471 17 6 -0.000185672 0.000273083 0.000275433 18 6 0.000017215 0.000301159 -0.000333733 19 6 0.000433445 -0.000386304 -0.000173326 20 6 0.000822853 -0.000202212 0.000289287 21 1 0.000211078 0.000095452 0.000179273 22 1 -0.000021996 -0.000083432 -0.000001672 23 1 -0.000116405 -0.000025238 0.000024244 24 1 0.000113698 -0.000010057 0.000020842 25 1 -0.000050480 0.000848033 0.000916444 26 8 0.000123955 -0.000177361 0.000442636 27 1 0.000178977 0.000463833 0.000241773 28 1 -0.000695235 0.000022914 -0.000677312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602321 RMS 0.000432518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004834912 RMS 0.000758598 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.38D-03 DEPred=-2.06D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.5227D-01 1.1247D+00 Trust test= 1.15D+00 RLast= 3.75D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00302 0.00975 0.01449 0.01519 Eigenvalues --- 0.01753 0.02070 0.02086 0.02151 0.02165 Eigenvalues --- 0.02172 0.02180 0.02185 0.02189 0.02192 Eigenvalues --- 0.02196 0.02197 0.02202 0.02204 0.02208 Eigenvalues --- 0.02214 0.02228 0.03484 0.05335 0.06516 Eigenvalues --- 0.08773 0.15591 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16097 0.17752 0.19254 0.21884 Eigenvalues --- 0.21998 0.22000 0.22003 0.22287 0.23476 Eigenvalues --- 0.23821 0.24862 0.25004 0.25067 0.28432 Eigenvalues --- 0.31115 0.34239 0.34417 0.35488 0.35563 Eigenvalues --- 0.35578 0.35587 0.35590 0.35592 0.35632 Eigenvalues --- 0.35653 0.35751 0.35881 0.41960 0.42394 Eigenvalues --- 0.42423 0.42520 0.42927 0.45926 0.46192 Eigenvalues --- 0.46533 0.46951 0.46993 0.47061 0.47390 Eigenvalues --- 0.47760 0.52489 0.94291 RFO step: Lambda=-1.80965889D-03 EMin= 2.80661532D-03 Quartic linear search produced a step of 0.28224. Iteration 1 RMS(Cart)= 0.18755217 RMS(Int)= 0.01045911 Iteration 2 RMS(Cart)= 0.02146791 RMS(Int)= 0.00022740 Iteration 3 RMS(Cart)= 0.00024825 RMS(Int)= 0.00020479 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90722 -0.00093 -0.00099 -0.00547 -0.00646 2.90076 R2 2.88219 -0.00189 -0.00382 -0.01486 -0.01868 2.86351 R3 2.68999 -0.00046 -0.00008 -0.00257 -0.00264 2.68735 R4 2.06889 -0.00013 -0.00008 -0.00118 -0.00126 2.06763 R5 2.80304 -0.00042 -0.00027 -0.00225 -0.00252 2.80052 R6 2.31025 -0.00014 0.00017 0.00000 0.00018 2.31043 R7 2.64632 -0.00014 0.00002 -0.00050 -0.00047 2.64585 R8 2.64863 -0.00008 0.00001 -0.00021 -0.00020 2.64842 R9 2.62523 0.00000 0.00007 0.00013 0.00020 2.62543 R10 2.04423 -0.00002 -0.00017 -0.00053 -0.00070 2.04353 R11 2.63038 0.00004 -0.00007 0.00000 -0.00007 2.63032 R12 2.04625 0.00000 0.00001 0.00003 0.00004 2.04629 R13 2.63500 -0.00002 0.00003 -0.00002 0.00001 2.63502 R14 2.04720 0.00001 0.00001 0.00007 0.00009 2.04729 R15 2.61965 0.00005 -0.00003 0.00008 0.00004 2.61969 R16 2.04658 0.00001 0.00000 0.00005 0.00005 2.04663 R17 2.04477 -0.00001 -0.00003 -0.00007 -0.00009 2.04468 R18 2.63741 -0.00103 -0.00189 -0.00609 -0.00797 2.62944 R19 2.64106 -0.00002 0.00027 0.00009 0.00037 2.64143 R20 2.63183 -0.00031 -0.00016 -0.00131 -0.00147 2.63035 R21 2.04666 0.00081 0.00131 0.00544 0.00675 2.05341 R22 2.62829 0.00049 0.00054 0.00231 0.00285 2.63113 R23 2.04735 0.00002 -0.00003 0.00005 0.00002 2.04737 R24 2.63191 0.00004 0.00031 0.00086 0.00116 2.63307 R25 2.04735 -0.00003 -0.00001 -0.00015 -0.00017 2.04719 R26 2.62653 0.00041 0.00004 0.00150 0.00154 2.62807 R27 2.04760 -0.00001 0.00001 -0.00005 -0.00004 2.04756 R28 2.04916 -0.00000 -0.00002 -0.00005 -0.00007 2.04909 R29 1.84048 0.00004 0.00002 0.00023 0.00025 1.84073 A1 2.00339 -0.00372 -0.00987 -0.04852 -0.05832 1.94507 A2 1.89739 0.00077 -0.00007 0.00328 0.00313 1.90052 A3 1.87037 0.00121 0.00519 0.01843 0.02356 1.89393 A4 1.92167 0.00196 0.00270 0.01868 0.02096 1.94263 A5 1.88877 0.00070 0.00027 0.00771 0.00802 1.89679 A6 1.87775 -0.00083 0.00270 0.00316 0.00553 1.88328 A7 2.11000 -0.00143 -0.00028 -0.00883 -0.01034 2.09966 A8 2.04986 0.00072 0.00118 0.00510 0.00505 2.05491 A9 2.12315 0.00072 0.00127 0.00523 0.00526 2.12841 A10 2.13412 -0.00032 0.00013 -0.00105 -0.00092 2.13320 A11 2.06807 0.00027 -0.00004 0.00110 0.00106 2.06914 A12 2.08092 0.00005 -0.00008 -0.00005 -0.00013 2.08079 A13 2.09870 0.00003 0.00009 0.00031 0.00040 2.09911 A14 2.10744 -0.00012 -0.00006 -0.00104 -0.00110 2.10634 A15 2.07703 0.00010 -0.00003 0.00074 0.00071 2.07774 A16 2.09557 -0.00004 -0.00006 -0.00028 -0.00034 2.09523 A17 2.09058 0.00003 0.00008 0.00029 0.00037 2.09095 A18 2.09704 0.00001 -0.00002 -0.00001 -0.00003 2.09701 A19 2.09595 0.00000 -0.00000 0.00003 0.00003 2.09597 A20 2.09323 0.00001 -0.00000 0.00009 0.00008 2.09332 A21 2.09401 -0.00001 0.00001 -0.00012 -0.00011 2.09390 A22 2.09379 -0.00002 0.00006 -0.00002 0.00004 2.09383 A23 2.09586 -0.00002 -0.00003 -0.00022 -0.00025 2.09561 A24 2.09353 0.00003 -0.00002 0.00024 0.00021 2.09374 A25 2.10140 -0.00002 0.00000 0.00002 0.00002 2.10142 A26 2.07650 -0.00003 -0.00004 -0.00040 -0.00045 2.07605 A27 2.10528 0.00005 0.00004 0.00039 0.00043 2.10571 A28 2.15798 -0.00483 -0.00839 -0.04670 -0.05515 2.10283 A29 2.05198 0.00386 0.00614 0.03800 0.04411 2.09609 A30 2.07187 0.00098 0.00229 0.00934 0.01164 2.08351 A31 2.10428 -0.00029 -0.00111 -0.00362 -0.00476 2.09952 A32 2.10671 -0.00071 -0.00210 -0.01133 -0.01348 2.09323 A33 2.07211 0.00100 0.00324 0.01513 0.01833 2.09043 A34 2.09904 -0.00011 -0.00001 -0.00142 -0.00145 2.09760 A35 2.08702 0.00009 -0.00027 0.00095 0.00069 2.08771 A36 2.09712 0.00002 0.00028 0.00047 0.00075 2.09787 A37 2.08714 0.00025 0.00049 0.00307 0.00353 2.09067 A38 2.09843 -0.00018 -0.00024 -0.00209 -0.00232 2.09611 A39 2.09761 -0.00006 -0.00025 -0.00099 -0.00124 2.09637 A40 2.09522 -0.00027 -0.00034 -0.00138 -0.00174 2.09348 A41 2.09742 0.00006 0.00018 -0.00017 0.00001 2.09744 A42 2.09052 0.00022 0.00016 0.00157 0.00174 2.09227 A43 2.10880 -0.00056 -0.00131 -0.00595 -0.00725 2.10155 A44 2.08664 0.00018 0.00101 0.00299 0.00399 2.09062 A45 2.08774 0.00039 0.00030 0.00299 0.00328 2.09101 A46 1.84167 -0.00037 0.00020 -0.00306 -0.00286 1.83881 D1 1.18154 -0.00043 0.03158 0.05101 0.08230 1.26384 D2 -1.97995 -0.00005 -0.01149 0.13537 0.12357 -1.85638 D3 -2.94112 0.00008 0.02784 0.04336 0.07133 -2.86979 D4 0.18057 0.00046 -0.01522 0.12771 0.11260 0.29318 D5 -0.91638 0.00015 0.03364 0.05846 0.09229 -0.82409 D6 2.20532 0.00053 -0.00943 0.14281 0.13356 2.33888 D7 0.47915 0.00066 0.02739 0.16440 0.19174 0.67089 D8 -2.71933 0.00079 0.02854 0.17814 0.20648 -2.51285 D9 -1.66841 0.00083 0.03271 0.18107 0.21396 -1.45444 D10 1.41629 0.00096 0.03386 0.19481 0.22870 1.64499 D11 2.56687 0.00032 0.02784 0.16233 0.19025 2.75712 D12 -0.63162 0.00045 0.02899 0.17606 0.20499 -0.42663 D13 -0.24728 0.00171 0.00492 0.05428 0.05932 -0.18796 D14 1.96119 -0.00112 -0.00582 0.00791 0.00187 1.96306 D15 -2.26726 0.00032 -0.00252 0.02927 0.02684 -2.24042 D16 0.15622 0.00002 -0.02473 0.02081 -0.00392 0.15231 D17 -2.99807 0.00002 -0.02361 0.02134 -0.00227 -3.00034 D18 -2.96463 -0.00038 0.02015 -0.06711 -0.04696 -3.01158 D19 0.16427 -0.00037 0.02127 -0.06658 -0.04531 0.11896 D20 3.12370 0.00004 0.00171 0.00277 0.00448 3.12819 D21 -0.01227 0.00000 0.00123 0.00047 0.00170 -0.01057 D22 -0.00510 0.00004 0.00059 0.00223 0.00282 -0.00228 D23 -3.14107 -0.00000 0.00010 -0.00007 0.00003 -3.14104 D24 -3.13149 -0.00002 -0.00138 -0.00111 -0.00249 -3.13398 D25 0.01414 -0.00003 -0.00107 -0.00225 -0.00332 0.01082 D26 -0.00220 -0.00001 -0.00029 -0.00061 -0.00090 -0.00310 D27 -3.13976 -0.00003 0.00001 -0.00175 -0.00173 -3.14149 D28 0.00778 -0.00003 -0.00060 -0.00170 -0.00230 0.00547 D29 -3.13420 -0.00003 -0.00036 -0.00211 -0.00248 -3.13668 D30 -3.13934 0.00001 -0.00012 0.00055 0.00043 -3.13891 D31 0.00187 0.00000 0.00011 0.00014 0.00025 0.00212 D32 -0.00315 -0.00001 0.00031 -0.00046 -0.00015 -0.00330 D33 3.13760 0.00001 0.00030 0.00079 0.00109 3.13869 D34 3.13883 -0.00000 0.00007 -0.00005 0.00003 3.13885 D35 -0.00361 0.00002 0.00007 0.00120 0.00127 -0.00234 D36 -0.00413 0.00003 -0.00001 0.00208 0.00207 -0.00207 D37 3.13820 0.00002 -0.00015 0.00128 0.00113 3.13932 D38 3.13830 0.00001 -0.00001 0.00083 0.00082 3.13913 D39 -0.00255 0.00000 -0.00015 0.00003 -0.00011 -0.00267 D40 0.00680 -0.00002 0.00001 -0.00153 -0.00153 0.00527 D41 -3.13889 -0.00001 -0.00031 -0.00038 -0.00068 -3.13958 D42 -3.13553 -0.00001 0.00015 -0.00073 -0.00059 -3.13612 D43 0.00196 0.00001 -0.00017 0.00042 0.00025 0.00222 D44 3.08596 0.00011 -0.00006 0.00701 0.00655 3.09251 D45 -0.04089 -0.00010 -0.00241 -0.00810 -0.01066 -0.05155 D46 0.00187 -0.00010 -0.00134 -0.00773 -0.00910 -0.00723 D47 -3.12497 -0.00032 -0.00369 -0.02283 -0.02631 3.13190 D48 -3.08623 0.00015 0.00092 -0.00415 -0.00365 -3.08988 D49 0.05056 0.00022 0.00098 0.00259 0.00321 0.05377 D50 0.00136 0.00007 0.00161 0.00693 0.00866 0.01002 D51 3.13815 0.00014 0.00168 0.01368 0.01553 -3.12951 D52 -0.00069 0.00002 -0.00015 0.00020 -0.00004 -0.00073 D53 -3.14153 -0.00006 -0.00060 -0.00412 -0.00476 3.13690 D54 3.12645 0.00022 0.00209 0.01479 0.01688 -3.13986 D55 -0.01439 0.00014 0.00164 0.01047 0.01216 -0.00223 D56 -0.00372 0.00009 0.00139 0.00824 0.00970 0.00598 D57 3.13666 0.00003 0.00009 0.00292 0.00306 3.13972 D58 3.13712 0.00017 0.00184 0.01258 0.01444 -3.13163 D59 -0.00569 0.00011 0.00054 0.00726 0.00780 0.00212 D60 0.00692 -0.00013 -0.00112 -0.00902 -0.01011 -0.00319 D61 -3.14038 -0.00006 -0.00102 -0.00549 -0.00656 3.13625 D62 -3.13346 -0.00006 0.00018 -0.00371 -0.00347 -3.13694 D63 0.00243 0.00001 0.00028 -0.00018 0.00008 0.00250 D64 -0.00578 0.00004 -0.00039 0.00142 0.00095 -0.00483 D65 3.14062 -0.00003 -0.00046 -0.00532 -0.00592 3.13470 D66 3.14149 -0.00002 -0.00049 -0.00208 -0.00259 3.13890 D67 0.00470 -0.00009 -0.00056 -0.00883 -0.00945 -0.00475 Item Value Threshold Converged? Maximum Force 0.004835 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.799045 0.001800 NO RMS Displacement 0.197424 0.001200 NO Predicted change in Energy=-1.245411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042514 -0.124134 0.095246 2 6 0 0.012447 -0.147274 1.629106 3 6 0 1.307378 0.005983 2.333314 4 6 0 2.486007 0.352579 1.661711 5 6 0 3.674994 0.500978 2.364915 6 6 0 3.700266 0.298811 3.741826 7 6 0 2.531998 -0.049113 4.418896 8 6 0 1.343079 -0.191531 3.720353 9 1 0 0.429713 -0.459348 4.234899 10 1 0 2.552479 -0.208396 5.489951 11 1 0 4.628967 0.412366 4.288016 12 1 0 4.581147 0.773677 1.838528 13 1 0 2.485399 0.511087 0.592001 14 8 0 -1.036507 -0.317904 2.233588 15 6 0 0.532112 -1.394143 -0.498910 16 6 0 0.300318 -2.624881 0.107442 17 6 0 0.780575 -3.795207 -0.473196 18 6 0 1.496160 -3.742144 -1.666393 19 6 0 1.736870 -2.512075 -2.275039 20 6 0 1.259086 -1.343516 -1.691697 21 1 0 1.453248 -0.386931 -2.163946 22 1 0 2.297294 -2.463040 -3.201073 23 1 0 1.870799 -4.653691 -2.116194 24 1 0 0.597515 -4.747165 0.010606 25 1 0 -0.255959 -2.673880 1.039586 26 8 0 -1.389817 0.074324 -0.314275 27 1 0 -1.923525 -0.034013 0.493336 28 1 0 0.546049 0.726774 -0.260702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535018 0.000000 3 C 2.616885 1.481973 0.000000 4 C 3.012389 2.523770 1.400123 0.000000 5 C 4.400230 3.791556 2.419013 1.389319 0.000000 6 C 5.242597 4.273475 2.792054 2.409189 1.391903 7 C 5.032662 3.760413 2.419169 2.786672 2.414100 8 C 3.881470 2.479083 1.401486 2.416681 2.784710 9 H 4.179964 2.657379 2.145427 3.392472 3.866642 10 H 5.986980 4.621864 3.400087 3.869694 3.395454 11 H 6.299991 5.356796 3.875431 3.390182 2.148543 12 H 5.022284 4.665301 3.398783 2.144341 1.082848 13 H 2.653415 2.761252 2.162182 1.081390 2.135056 14 O 2.366025 1.222627 2.368258 3.631073 4.783937 15 C 1.515302 2.520553 3.253135 3.396620 4.655178 16 C 2.524167 2.921792 3.590282 4.007276 5.124024 17 C 3.804915 4.279849 4.754268 4.966936 5.906754 18 C 4.308234 5.097529 5.484683 5.368689 6.245225 19 C 3.806142 4.879371 5.268965 4.925997 5.862080 20 C 2.524722 3.743372 4.245491 3.953153 5.069011 21 H 2.722189 4.064552 4.516748 4.031020 5.122023 22 H 4.670214 5.823566 6.140476 5.622276 6.454741 23 H 5.391486 6.147238 6.467467 6.301888 7.064423 24 H 4.667892 4.911297 5.337723 5.683303 6.523546 25 H 2.727369 2.608315 3.361461 4.130964 5.223850 26 O 1.422082 2.406694 3.780114 4.359353 5.745642 27 H 1.924786 2.247396 3.718313 4.578048 5.927262 28 H 1.094143 2.149433 2.797871 2.756652 4.090861 6 7 8 9 10 6 C 0.000000 7 C 1.394390 0.000000 8 C 2.407744 1.386281 0.000000 9 H 3.393294 2.149826 1.081999 0.000000 10 H 2.151887 1.083028 2.143458 2.478763 0.000000 11 H 1.083377 2.151133 3.388805 4.289108 2.478265 12 H 2.150347 3.396217 3.867554 4.949480 4.291020 13 H 3.382656 3.867960 3.403697 4.293983 4.950966 14 O 5.009205 4.193095 2.808713 2.484966 4.847341 15 C 5.557620 5.476629 4.461628 4.826311 6.430734 16 C 5.772034 5.495782 4.479026 4.662851 6.315302 17 C 6.561401 6.405721 5.557764 5.780762 7.180806 18 C 7.101847 7.193203 6.453473 6.836615 8.050866 19 C 6.925219 7.176849 6.440863 6.949938 8.140468 20 C 6.178978 6.374569 5.533933 6.049311 7.384947 21 H 6.355901 6.679194 5.888573 6.480593 7.734489 22 H 7.602631 7.996627 7.346864 7.924413 8.982340 23 H 7.886103 8.021640 7.365775 7.746330 8.836220 24 H 7.000781 6.726584 5.922152 6.021477 7.378721 25 H 5.638325 5.107038 3.988168 3.947698 5.811341 26 O 6.512395 6.148071 4.880330 4.928537 7.022155 27 H 6.503113 5.938176 4.594469 4.440488 6.710527 28 H 5.113948 5.142434 4.162612 4.650898 6.162006 11 12 13 14 15 11 H 0.000000 12 H 2.476454 0.000000 13 H 4.273776 2.452538 0.000000 14 O 6.070549 5.736345 3.973141 0.000000 15 C 6.554568 5.153421 2.938591 3.329475 0.000000 16 C 6.740867 5.733442 3.852749 3.410241 1.391441 17 C 7.428522 6.376764 4.752393 4.766561 2.414022 18 C 7.907555 6.495710 4.916189 5.774917 2.793834 19 C 7.745339 5.983937 4.233169 5.730071 2.419885 20 C 7.084928 5.289715 3.187268 4.661490 1.397782 21 H 7.235461 5.210620 3.076852 5.053904 2.152978 22 H 8.354108 6.410141 4.823715 6.726914 3.400013 23 H 8.618952 7.241694 5.864042 6.795004 3.877156 24 H 7.821100 7.049136 5.617058 5.218240 3.392144 25 H 6.628704 5.993458 4.226037 2.754182 2.150756 26 O 7.584268 6.385614 4.003672 2.601975 2.425757 27 H 7.585117 6.691238 4.443588 1.973796 2.977358 28 H 6.120451 4.548734 2.129484 3.133259 2.134297 16 17 18 19 20 16 C 0.000000 17 C 1.391923 0.000000 18 C 2.413463 1.392335 0.000000 19 C 2.784353 2.409889 1.393363 0.000000 20 C 2.407911 2.779300 2.410448 1.390717 0.000000 21 H 3.390704 3.863609 3.392175 2.146863 1.084331 22 H 3.867864 3.393585 2.152478 1.083521 2.146957 23 H 3.395149 2.150587 1.083326 2.151671 3.392882 24 H 2.145178 1.083420 2.151733 3.393807 3.862685 25 H 1.086617 2.149485 3.396090 3.870953 3.394869 26 O 3.212492 4.439496 4.972173 4.506686 3.305185 27 H 3.436130 4.732116 5.487158 5.215667 4.076541 28 H 3.380755 4.533041 4.780157 3.995716 2.615773 21 22 23 24 25 21 H 0.000000 22 H 2.469468 0.000000 23 H 4.287408 2.481494 0.000000 24 H 4.946978 4.292010 2.480578 0.000000 25 H 4.291170 4.954466 4.289720 2.466927 0.000000 26 O 3.423019 5.326030 6.019356 5.225111 3.266680 27 H 4.311415 6.112622 6.522880 5.366794 3.169868 28 H 2.384468 4.678413 5.843562 5.480899 3.728057 26 27 28 26 O 0.000000 27 H 0.974073 0.000000 28 H 2.043560 2.691870 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 -0.672158 1.262709 -0.838338 2 6 0 0.611490 1.393937 -0.006888 3 6 0 1.643611 0.331431 -0.052193 4 6 0 1.586394 -0.726440 -0.967605 5 6 0 2.584886 -1.692319 -0.984963 6 6 0 3.644771 -1.615304 -0.086016 7 6 0 3.708902 -0.566844 0.831014 8 6 0 2.717134 0.401633 0.846018 9 1 0 2.756915 1.220955 1.551602 10 1 0 4.532636 -0.508405 1.531726 11 1 0 4.421007 -2.370940 -0.099316 12 1 0 2.535459 -2.504709 -1.699203 13 1 0 0.769138 -0.803447 -1.671570 14 8 0 0.733014 2.384242 0.699755 15 6 0 -1.600584 0.212918 -0.262053 16 6 0 -1.741849 0.075108 1.115321 17 6 0 -2.639194 -0.850617 1.639968 18 6 0 -3.402897 -1.645142 0.789036 19 6 0 -3.261293 -1.516134 -0.591096 20 6 0 -2.361814 -0.592987 -1.113429 21 1 0 -2.248790 -0.499004 -2.187750 22 1 0 -3.848840 -2.134731 -1.259036 23 1 0 -4.099618 -2.366404 1.198859 24 1 0 -2.737210 -0.951872 2.714183 25 1 0 -1.147996 0.690622 1.785559 26 8 0 -1.307928 2.532889 -0.907334 27 1 0 -0.839362 3.091321 -0.261256 28 1 0 -0.398432 0.967861 -1.855828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8397627 0.3704466 0.3132606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.5959237164 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.46D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998916 0.043781 0.012467 -0.009751 Ang= 5.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14231052. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1422 252. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1841 1758. Error on total polarization charges = 0.01774 SCF Done: E(RB3LYP) = -691.374511245 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000381304 0.005320887 0.000178748 2 6 0.001319096 -0.001067872 0.000502741 3 6 0.000074555 0.000070683 0.000492249 4 6 0.000418606 0.000027976 0.000200790 5 6 -0.000095981 -0.000112107 -0.000106326 6 6 -0.000001896 0.000051358 0.000051978 7 6 -0.000065886 -0.000052111 0.000046907 8 6 0.000192152 0.000095065 0.000078268 9 1 -0.000024377 0.000000342 0.000042173 10 1 -0.000004630 0.000037297 0.000008079 11 1 -0.000012726 0.000004440 0.000001829 12 1 -0.000004998 -0.000018858 0.000001968 13 1 0.000335310 0.000064425 0.000235786 14 8 -0.000437751 0.002166306 -0.000154620 15 6 0.001095779 0.000670875 -0.002233431 16 6 -0.000277797 -0.004274701 0.000516272 17 6 -0.000513624 -0.000238570 0.000569119 18 6 0.000264083 0.000498365 0.000082085 19 6 -0.000205119 -0.000843258 0.000424242 20 6 -0.000520117 0.000102783 0.001797695 21 1 -0.000404575 0.000173969 0.000041190 22 1 -0.000056078 -0.000044145 0.000036845 23 1 -0.000038752 -0.000039266 -0.000040627 24 1 0.000134513 -0.000238046 -0.000282770 25 1 0.000640929 -0.001050766 -0.002075532 26 8 -0.000544439 -0.000236084 0.000693688 27 1 -0.000320106 -0.001126812 -0.000685636 28 1 -0.001327475 0.000057824 -0.000423711 ------------------------------------------------------------------- Cartesian Forces: Max 0.005320887 RMS 0.000968261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005496412 RMS 0.001062110 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.59D-04 DEPred=-1.25D-03 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.86D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00663 0.00982 0.01512 0.01613 Eigenvalues --- 0.01762 0.02074 0.02091 0.02150 0.02165 Eigenvalues --- 0.02173 0.02180 0.02185 0.02190 0.02194 Eigenvalues --- 0.02196 0.02197 0.02203 0.02204 0.02214 Eigenvalues --- 0.02216 0.02228 0.03597 0.05745 0.06578 Eigenvalues --- 0.08486 0.15869 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16092 0.16108 0.18595 0.19210 0.21882 Eigenvalues --- 0.22000 0.22000 0.22003 0.22568 0.23499 Eigenvalues --- 0.24036 0.24994 0.25047 0.26112 0.28541 Eigenvalues --- 0.32827 0.34326 0.34479 0.35488 0.35577 Eigenvalues --- 0.35580 0.35589 0.35592 0.35632 0.35653 Eigenvalues --- 0.35751 0.35880 0.36176 0.41974 0.42400 Eigenvalues --- 0.42515 0.42568 0.43311 0.45928 0.46196 Eigenvalues --- 0.46550 0.46944 0.47027 0.47139 0.47760 Eigenvalues --- 0.49536 0.52492 0.94291 RFO step: Lambda=-1.25464656D-03 EMin= 1.60711833D-03 Quartic linear search produced a step of -0.30367. Iteration 1 RMS(Cart)= 0.13828815 RMS(Int)= 0.00382358 Iteration 2 RMS(Cart)= 0.00760701 RMS(Int)= 0.00003586 Iteration 3 RMS(Cart)= 0.00002151 RMS(Int)= 0.00003489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90076 0.00144 0.00196 -0.00257 -0.00060 2.90016 R2 2.86351 0.00493 0.00567 -0.00019 0.00549 2.86899 R3 2.68735 0.00063 0.00080 0.00026 0.00107 2.68841 R4 2.06763 -0.00053 0.00038 -0.00126 -0.00088 2.06675 R5 2.80052 0.00123 0.00076 0.00041 0.00118 2.80170 R6 2.31043 -0.00000 -0.00005 -0.00015 -0.00020 2.31023 R7 2.64585 0.00050 0.00014 0.00034 0.00049 2.64634 R8 2.64842 0.00024 0.00006 0.00003 0.00009 2.64851 R9 2.62543 -0.00008 -0.00006 -0.00009 -0.00015 2.62529 R10 2.04353 -0.00022 0.00021 -0.00035 -0.00014 2.04339 R11 2.63032 -0.00004 0.00002 0.00006 0.00008 2.63040 R12 2.04629 -0.00001 -0.00001 0.00000 -0.00001 2.04627 R13 2.63502 -0.00014 -0.00000 -0.00020 -0.00020 2.63481 R14 2.04729 -0.00001 -0.00003 0.00004 0.00001 2.04730 R15 2.61969 -0.00009 -0.00001 0.00002 0.00001 2.61970 R16 2.04663 0.00000 -0.00002 0.00004 0.00002 2.04665 R17 2.04468 0.00004 0.00003 0.00002 0.00005 2.04473 R18 2.62944 0.00491 0.00242 0.00276 0.00518 2.63462 R19 2.64143 -0.00182 -0.00011 -0.00217 -0.00228 2.63915 R20 2.63035 -0.00021 0.00045 -0.00127 -0.00082 2.62953 R21 2.05341 -0.00206 -0.00205 -0.00000 -0.00205 2.05136 R22 2.63113 -0.00069 -0.00086 0.00080 -0.00007 2.63106 R23 2.04737 0.00006 -0.00001 0.00014 0.00014 2.04750 R24 2.63307 -0.00075 -0.00035 -0.00094 -0.00129 2.63178 R25 2.04719 0.00004 0.00005 -0.00006 -0.00001 2.04718 R26 2.62807 0.00050 -0.00047 0.00185 0.00139 2.62946 R27 2.04756 -0.00006 0.00001 -0.00013 -0.00011 2.04744 R28 2.04909 0.00006 0.00002 0.00012 0.00014 2.04923 R29 1.84073 -0.00027 -0.00008 -0.00029 -0.00037 1.84036 A1 1.94507 0.00302 0.01771 -0.01675 0.00094 1.94601 A2 1.90052 -0.00027 -0.00095 0.00272 0.00179 1.90231 A3 1.89393 -0.00104 -0.00715 0.00639 -0.00075 1.89318 A4 1.94263 -0.00209 -0.00636 0.00462 -0.00164 1.94099 A5 1.89679 -0.00027 -0.00244 0.00460 0.00215 1.89894 A6 1.88328 0.00061 -0.00168 -0.00103 -0.00261 1.88067 A7 2.09966 0.00272 0.00314 -0.00226 0.00071 2.10036 A8 2.05491 -0.00162 -0.00153 0.00082 -0.00089 2.05402 A9 2.12841 -0.00108 -0.00160 0.00199 0.00021 2.12862 A10 2.13320 0.00143 0.00028 0.00130 0.00158 2.13478 A11 2.06914 -0.00094 -0.00032 -0.00048 -0.00080 2.06833 A12 2.08079 -0.00049 0.00004 -0.00080 -0.00077 2.08003 A13 2.09911 0.00008 -0.00012 0.00038 0.00025 2.09936 A14 2.10634 0.00031 0.00034 0.00016 0.00049 2.10683 A15 2.07774 -0.00040 -0.00022 -0.00052 -0.00074 2.07700 A16 2.09523 0.00014 0.00010 0.00003 0.00014 2.09536 A17 2.09095 -0.00007 -0.00011 0.00011 -0.00000 2.09094 A18 2.09701 -0.00007 0.00001 -0.00014 -0.00013 2.09688 A19 2.09597 -0.00005 -0.00001 -0.00007 -0.00008 2.09589 A20 2.09332 0.00003 -0.00003 0.00014 0.00011 2.09343 A21 2.09390 0.00002 0.00003 -0.00006 -0.00003 2.09387 A22 2.09383 -0.00002 -0.00001 -0.00016 -0.00017 2.09366 A23 2.09561 0.00001 0.00008 -0.00015 -0.00008 2.09554 A24 2.09374 0.00001 -0.00006 0.00031 0.00025 2.09399 A25 2.10142 0.00033 -0.00001 0.00064 0.00064 2.10206 A26 2.07605 -0.00014 0.00014 -0.00058 -0.00044 2.07561 A27 2.10571 -0.00019 -0.00013 -0.00006 -0.00020 2.10552 A28 2.10283 0.00550 0.01675 -0.01085 0.00587 2.10870 A29 2.09609 -0.00339 -0.01340 0.00960 -0.00382 2.09227 A30 2.08351 -0.00212 -0.00353 0.00089 -0.00266 2.08085 A31 2.09952 0.00079 0.00144 -0.00007 0.00139 2.10091 A32 2.09323 0.00072 0.00409 -0.00246 0.00164 2.09487 A33 2.09043 -0.00152 -0.00557 0.00252 -0.00303 2.08740 A34 2.09760 -0.00031 0.00044 -0.00107 -0.00062 2.09697 A35 2.08771 0.00055 -0.00021 0.00194 0.00173 2.08944 A36 2.09787 -0.00024 -0.00023 -0.00088 -0.00111 2.09676 A37 2.09067 -0.00003 -0.00107 0.00125 0.00018 2.09086 A38 2.09611 0.00001 0.00070 -0.00116 -0.00046 2.09565 A39 2.09637 0.00002 0.00038 -0.00009 0.00029 2.09666 A40 2.09348 0.00077 0.00053 -0.00013 0.00040 2.09388 A41 2.09744 -0.00043 -0.00000 -0.00065 -0.00065 2.09678 A42 2.09227 -0.00035 -0.00053 0.00078 0.00025 2.09252 A43 2.10155 0.00089 0.00220 -0.00089 0.00132 2.10287 A44 2.09062 -0.00077 -0.00121 -0.00210 -0.00331 2.08732 A45 2.09101 -0.00013 -0.00099 0.00298 0.00199 2.09300 A46 1.83881 0.00079 0.00087 -0.00007 0.00080 1.83962 D1 1.26384 0.00019 -0.02499 -0.08425 -0.10916 1.15467 D2 -1.85638 -0.00072 -0.03752 -0.11296 -0.15040 -2.00678 D3 -2.86979 -0.00063 -0.02166 -0.08767 -0.10937 -2.97916 D4 0.29318 -0.00155 -0.03419 -0.11638 -0.15060 0.14258 D5 -0.82409 -0.00064 -0.02803 -0.08383 -0.11191 -0.93600 D6 2.33888 -0.00155 -0.04056 -0.11254 -0.15314 2.18574 D7 0.67089 0.00079 -0.05823 0.22681 0.16860 0.83950 D8 -2.51285 0.00050 -0.06270 0.21692 0.15426 -2.35859 D9 -1.45444 0.00049 -0.06497 0.23182 0.16680 -1.28764 D10 1.64499 0.00021 -0.06945 0.22193 0.15246 1.79745 D11 2.75712 0.00117 -0.05777 0.22742 0.16964 2.92676 D12 -0.42663 0.00088 -0.06225 0.21753 0.15529 -0.27133 D13 -0.18796 -0.00184 -0.01801 0.00088 -0.01717 -0.20513 D14 1.96306 0.00039 -0.00057 -0.01532 -0.01583 1.94723 D15 -2.24042 -0.00079 -0.00815 -0.00762 -0.01580 -2.25621 D16 0.15231 -0.00060 0.00119 -0.04691 -0.04573 0.10658 D17 -3.00034 -0.00061 0.00069 -0.04582 -0.04514 -3.04548 D18 -3.01158 0.00035 0.01426 -0.01697 -0.00271 -3.01429 D19 0.11896 0.00034 0.01376 -0.01589 -0.00212 0.11684 D20 3.12819 0.00001 -0.00136 0.00388 0.00252 3.13071 D21 -0.01057 -0.00000 -0.00052 0.00057 0.00005 -0.01052 D22 -0.00228 0.00003 -0.00086 0.00279 0.00193 -0.00035 D23 -3.14104 0.00001 -0.00001 -0.00053 -0.00054 -3.14158 D24 -3.13398 0.00001 0.00076 -0.00143 -0.00067 -3.13465 D25 0.01082 -0.00002 0.00101 -0.00287 -0.00186 0.00895 D26 -0.00310 0.00001 0.00027 -0.00036 -0.00008 -0.00319 D27 -3.14149 -0.00001 0.00053 -0.00181 -0.00128 3.14042 D28 0.00547 -0.00005 0.00070 -0.00296 -0.00226 0.00322 D29 -3.13668 -0.00002 0.00075 -0.00263 -0.00188 -3.13856 D30 -3.13891 -0.00004 -0.00013 0.00030 0.00017 -3.13874 D31 0.00212 -0.00000 -0.00008 0.00063 0.00055 0.00267 D32 -0.00330 0.00004 0.00005 0.00069 0.00073 -0.00257 D33 3.13869 0.00003 -0.00033 0.00153 0.00120 3.13989 D34 3.13885 0.00001 -0.00001 0.00036 0.00035 3.13920 D35 -0.00234 0.00000 -0.00039 0.00121 0.00082 -0.00152 D36 -0.00207 0.00000 -0.00063 0.00174 0.00111 -0.00095 D37 3.13932 0.00001 -0.00034 0.00125 0.00091 3.14024 D38 3.13913 0.00001 -0.00025 0.00089 0.00064 3.13977 D39 -0.00267 0.00002 0.00003 0.00041 0.00044 -0.00223 D40 0.00527 -0.00003 0.00046 -0.00189 -0.00143 0.00384 D41 -3.13958 0.00000 0.00021 -0.00042 -0.00022 -3.13979 D42 -3.13612 -0.00004 0.00018 -0.00141 -0.00123 -3.13735 D43 0.00222 -0.00001 -0.00008 0.00006 -0.00001 0.00220 D44 3.09251 -0.00014 -0.00199 -0.01151 -0.01342 3.07910 D45 -0.05155 0.00014 0.00324 -0.01359 -0.01033 -0.06187 D46 -0.00723 0.00017 0.00276 -0.00191 0.00086 -0.00636 D47 3.13190 0.00046 0.00799 -0.00398 0.00396 3.13585 D48 -3.08988 -0.00011 0.00111 0.01057 0.01176 -3.07813 D49 0.05377 -0.00015 -0.00097 0.01336 0.01245 0.06622 D50 0.01002 -0.00021 -0.00263 0.00050 -0.00215 0.00787 D51 -3.12951 -0.00025 -0.00471 0.00329 -0.00146 -3.13097 D52 -0.00073 0.00002 0.00001 0.00078 0.00082 0.00008 D53 3.13690 0.00007 0.00144 -0.00114 0.00032 3.13722 D54 -3.13986 -0.00027 -0.00513 0.00286 -0.00227 3.14105 D55 -0.00223 -0.00022 -0.00369 0.00094 -0.00277 -0.00500 D56 0.00598 -0.00017 -0.00294 0.00175 -0.00121 0.00477 D57 3.13972 0.00003 -0.00093 0.00229 0.00135 3.14108 D58 -3.13163 -0.00022 -0.00438 0.00367 -0.00072 -3.13235 D59 0.00212 -0.00003 -0.00237 0.00422 0.00184 0.00396 D60 -0.00319 0.00013 0.00307 -0.00314 -0.00007 -0.00327 D61 3.13625 0.00016 0.00199 -0.00009 0.00191 3.13816 D62 -3.13694 -0.00007 0.00105 -0.00368 -0.00264 -3.13957 D63 0.00250 -0.00003 -0.00002 -0.00063 -0.00065 0.00185 D64 -0.00483 0.00005 -0.00029 0.00202 0.00175 -0.00309 D65 3.13470 0.00009 0.00180 -0.00078 0.00104 3.13574 D66 3.13890 0.00001 0.00079 -0.00102 -0.00023 3.13867 D67 -0.00475 0.00005 0.00287 -0.00381 -0.00094 -0.00568 Item Value Threshold Converged? Maximum Force 0.005496 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.473871 0.001800 NO RMS Displacement 0.139794 0.001200 NO Predicted change in Energy=-9.769445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135095 -0.137347 0.125363 2 6 0 -0.034978 -0.115342 1.656634 3 6 0 1.285836 0.005464 2.319166 4 6 0 2.466509 0.228456 1.599895 5 6 0 3.680239 0.347740 2.265193 6 6 0 3.728253 0.242021 3.652290 7 6 0 2.558245 0.019299 4.377206 8 6 0 1.345391 -0.095880 3.715761 9 1 0 0.430498 -0.267105 4.267515 10 1 0 2.596160 -0.064160 5.456359 11 1 0 4.675966 0.333751 4.169150 12 1 0 4.588027 0.522915 1.701473 13 1 0 2.449242 0.310746 0.521854 14 8 0 -1.075720 -0.178889 2.294895 15 6 0 0.508347 -1.383319 -0.456429 16 6 0 0.221587 -2.644646 0.063727 17 6 0 0.758200 -3.786425 -0.523324 18 6 0 1.587084 -3.676652 -1.636607 19 6 0 1.882596 -2.419584 -2.158155 20 6 0 1.346481 -1.278878 -1.568657 21 1 0 1.581493 -0.300140 -1.972110 22 1 0 2.529551 -2.327574 -3.022372 23 1 0 2.004576 -4.566345 -2.092383 24 1 0 0.531591 -4.761099 -0.107852 25 1 0 -0.424002 -2.740596 0.931130 26 8 0 -1.503812 -0.041460 -0.250593 27 1 0 -2.008025 -0.179431 0.571096 28 1 0 0.381337 0.742674 -0.268331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534699 0.000000 3 C 2.617673 1.482597 0.000000 4 C 3.012706 2.525639 1.400380 0.000000 5 C 4.401245 3.793103 2.419345 1.389241 0.000000 6 C 5.244863 4.274606 2.792593 2.409254 1.391948 7 C 5.035553 3.760910 2.419658 2.786686 2.413989 8 C 3.883879 2.479073 1.401533 2.416400 2.784324 9 H 4.182602 2.656389 2.145218 3.392214 3.866283 10 H 5.990378 4.622058 3.400555 3.869722 3.395354 11 H 6.302417 5.357931 3.875977 3.390260 2.148656 12 H 5.022743 4.667072 3.399083 2.144263 1.082842 13 H 2.652695 2.764169 2.162648 1.081315 2.134468 14 O 2.365031 1.222521 2.368865 3.632676 4.785119 15 C 1.518205 2.523491 3.199553 3.265070 4.523791 16 C 2.533292 3.000093 3.639054 3.956539 5.075736 17 C 3.812419 4.342603 4.768289 4.852386 5.779746 18 C 4.312437 5.114631 5.412658 5.147640 5.983399 19 C 3.807116 4.851725 5.126732 4.634221 5.518660 20 C 2.523463 3.696586 4.094922 3.683238 4.773963 21 H 2.715247 3.976797 4.312292 3.717780 4.772758 22 H 4.669653 5.776147 5.960027 5.282292 6.036533 23 H 5.395610 6.166550 6.393730 6.069301 6.778240 24 H 4.677385 5.001746 5.401798 5.617469 6.453337 25 H 2.740371 2.751300 3.520090 4.197328 5.306819 26 O 1.422647 2.408411 3.793152 4.388691 5.775382 27 H 1.925699 2.252867 3.733558 4.609365 5.958541 28 H 1.093679 2.148255 2.838440 2.846512 4.178214 6 7 8 9 10 6 C 0.000000 7 C 1.394284 0.000000 8 C 2.407537 1.386287 0.000000 9 H 3.393066 2.149736 1.082025 0.000000 10 H 2.151754 1.083039 2.143621 2.478836 0.000000 11 H 1.083384 2.151026 3.388639 4.288904 2.478070 12 H 2.150302 3.396056 3.867164 4.949116 4.290846 13 H 3.382339 3.867889 3.403657 4.294092 4.950907 14 O 5.009774 4.192970 2.808474 2.483486 4.846722 15 C 5.467274 5.434468 4.445820 4.854652 6.407824 16 C 5.788552 5.582354 4.593093 4.834065 6.432573 17 C 6.518078 6.460565 5.651085 5.953583 7.279421 18 C 6.921924 7.125248 6.444237 6.915299 8.023622 19 C 6.652206 7.008252 6.339643 6.930439 8.002376 20 C 5.936687 6.205395 5.415216 5.993632 7.237962 21 H 6.044534 6.431944 5.696433 6.344983 7.501159 22 H 7.251952 7.762886 7.196189 7.860917 8.775897 23 H 7.687178 7.949231 7.358949 7.836421 8.809265 24 H 7.027696 6.861142 6.086588 6.272961 7.568628 25 H 5.791539 5.327875 4.228409 4.240259 6.063199 26 O 6.533556 6.157964 4.883941 4.919936 7.027061 27 H 6.525048 5.947838 4.597966 4.429175 6.713985 28 H 5.179166 5.181044 4.183965 4.647147 6.191001 11 12 13 14 15 11 H 0.000000 12 H 2.476479 0.000000 13 H 4.273359 2.451717 0.000000 14 O 6.071039 5.737831 3.976025 0.000000 15 C 6.458588 4.993401 2.755716 3.395542 0.000000 16 C 6.750322 5.637504 3.729165 3.569464 1.394180 17 C 7.371843 6.179620 4.553991 4.931525 2.416986 18 C 7.702684 6.146934 4.615367 5.897591 2.795687 19 C 7.444364 5.556472 3.867588 5.796723 2.420387 20 C 6.827040 4.944474 2.848372 4.690850 1.396577 21 H 6.905987 4.817870 2.710355 5.028202 2.149932 22 H 7.962898 5.888745 4.419131 6.774079 3.400139 23 H 8.387733 6.853330 5.551394 6.927207 3.879007 24 H 7.837480 6.902835 5.458711 5.417867 3.395797 25 H 6.778352 6.030287 4.211143 2.974379 2.153322 26 O 7.606876 6.421805 4.043187 2.584891 2.427291 27 H 7.608225 6.728962 4.484410 1.959764 2.972757 28 H 6.188885 4.650232 2.255479 3.089081 2.138074 16 17 18 19 20 16 C 0.000000 17 C 1.391489 0.000000 18 C 2.412624 1.392300 0.000000 19 C 2.783228 2.409397 1.392680 0.000000 20 C 2.407360 2.779674 2.410772 1.391451 0.000000 21 H 3.389791 3.864062 3.393144 2.148795 1.084405 22 H 3.866682 3.392811 2.151417 1.083461 2.147720 23 H 3.394228 2.150272 1.083321 2.151229 3.393348 24 H 2.145906 1.083493 2.151089 3.392882 3.863140 25 H 1.085532 2.146345 3.393220 3.868737 3.394136 26 O 3.138849 4.383588 4.968832 4.556537 3.375302 27 H 3.362422 4.675486 5.479901 5.253954 4.127958 28 H 3.407303 4.551899 4.780841 3.978075 2.590178 21 22 23 24 25 21 H 0.000000 22 H 2.472317 0.000000 23 H 4.288819 2.480438 0.000000 24 H 4.947515 4.290491 2.479108 0.000000 25 H 4.290296 4.952195 4.286371 2.464766 0.000000 26 O 3.542548 5.401582 6.014612 5.141812 3.138119 27 H 4.400808 6.173907 6.514607 5.282263 3.032873 28 H 2.330385 4.650374 5.843607 5.508161 3.771000 26 27 28 26 O 0.000000 27 H 0.973878 0.000000 28 H 2.041805 2.695175 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 -0.676252 1.317469 -0.835454 2 6 0 0.637092 1.440673 -0.051077 3 6 0 1.621539 0.332124 -0.059912 4 6 0 1.464762 -0.801845 -0.866510 5 6 0 2.420339 -1.810124 -0.851065 6 6 0 3.538091 -1.698750 -0.029028 7 6 0 3.702727 -0.573917 0.778235 8 6 0 2.752560 0.435383 0.761321 9 1 0 2.870129 1.313820 1.382051 10 1 0 4.571914 -0.488183 1.418653 11 1 0 4.281377 -2.486853 -0.017222 12 1 0 2.292671 -2.682277 -1.480030 13 1 0 0.601815 -0.907157 -1.509529 14 8 0 0.842120 2.483418 0.553243 15 6 0 -1.570488 0.235576 -0.256839 16 6 0 -1.819425 0.171835 1.113455 17 6 0 -2.698825 -0.777278 1.625394 18 6 0 -3.337430 -1.671779 0.770672 19 6 0 -3.089189 -1.617797 -0.598642 20 6 0 -2.208123 -0.669159 -1.108487 21 1 0 -2.011265 -0.631391 -2.174205 22 1 0 -3.580692 -2.313293 -1.268416 23 1 0 -4.021471 -2.410510 1.170608 24 1 0 -2.881356 -0.819973 2.692548 25 1 0 -1.326758 0.865227 1.787893 26 8 0 -1.332685 2.579607 -0.840539 27 1 0 -0.857864 3.120753 -0.184684 28 1 0 -0.438237 1.061171 -1.871694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8161826 0.3872564 0.3151747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7408243241 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.40D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999896 0.014013 0.000679 0.003273 Ang= 1.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1858 488. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 7.89D-14 for 967 851. Error on total polarization charges = 0.01777 SCF Done: E(RB3LYP) = -691.374970081 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.001218895 -0.000624865 -0.000411568 2 6 0.000143422 0.004676639 0.001053589 3 6 0.000307935 -0.000677437 0.000775909 4 6 0.000298585 0.000362821 0.000181839 5 6 -0.000220901 0.000162556 0.000057450 6 6 0.000007986 -0.000006151 0.000129211 7 6 0.000106941 -0.000001258 0.000039096 8 6 -0.000058315 0.000004753 -0.000097895 9 1 -0.000005044 -0.000030865 0.000064715 10 1 -0.000037925 0.000035192 -0.000004813 11 1 0.000001170 -0.000049448 -0.000006606 12 1 -0.000019636 0.000023371 -0.000024289 13 1 0.000346239 0.000231809 0.000795659 14 8 0.000112618 -0.001613855 0.000016853 15 6 -0.000134706 0.000396820 -0.004268275 16 6 -0.000138066 -0.001874995 0.000302725 17 6 -0.000446497 0.000332619 0.000869700 18 6 0.000526972 0.000471095 -0.000337960 19 6 0.000166422 -0.000663767 0.000346838 20 6 -0.000748425 -0.000849443 0.001283408 21 1 -0.000401957 -0.000155142 -0.000656476 22 1 -0.000044224 0.000010315 -0.000024688 23 1 -0.000010748 -0.000008073 -0.000094058 24 1 0.000003490 -0.000047603 -0.000167437 25 1 0.000150208 -0.000355160 -0.000998202 26 8 0.001528143 -0.000761902 0.000500526 27 1 -0.000212713 0.000737446 0.000291798 28 1 -0.000002077 0.000274527 0.000382949 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676639 RMS 0.000866699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005481229 RMS 0.000967525 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 5 6 DE= -4.59D-04 DEPred=-9.77D-04 R= 4.70D-01 Trust test= 4.70D-01 RLast= 5.17D-01 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00769 0.01124 0.01520 0.01670 Eigenvalues --- 0.01876 0.02071 0.02134 0.02161 0.02166 Eigenvalues --- 0.02177 0.02180 0.02187 0.02187 0.02191 Eigenvalues --- 0.02196 0.02201 0.02203 0.02206 0.02208 Eigenvalues --- 0.02214 0.02229 0.03658 0.05760 0.06603 Eigenvalues --- 0.08539 0.15594 0.15973 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16100 0.17571 0.18747 0.21978 Eigenvalues --- 0.21998 0.22000 0.22007 0.22967 0.23473 Eigenvalues --- 0.23774 0.24938 0.25038 0.25633 0.28528 Eigenvalues --- 0.30741 0.34203 0.34425 0.35488 0.35527 Eigenvalues --- 0.35578 0.35582 0.35589 0.35592 0.35632 Eigenvalues --- 0.35653 0.35751 0.35904 0.41946 0.42404 Eigenvalues --- 0.42514 0.42611 0.42829 0.45927 0.46193 Eigenvalues --- 0.46354 0.46783 0.47013 0.47049 0.47177 Eigenvalues --- 0.47760 0.52498 0.94290 RFO step: Lambda=-5.88475999D-04 EMin= 2.64841205D-03 Quartic linear search produced a step of -0.30063. Iteration 1 RMS(Cart)= 0.07247109 RMS(Int)= 0.00071358 Iteration 2 RMS(Cart)= 0.00132697 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90016 0.00308 0.00018 0.00889 0.00907 2.90923 R2 2.86899 0.00322 -0.00165 0.01201 0.01036 2.87935 R3 2.68841 -0.00148 -0.00032 -0.00090 -0.00122 2.68719 R4 2.06675 0.00008 0.00026 -0.00047 -0.00020 2.06655 R5 2.80170 0.00151 -0.00035 0.00471 0.00435 2.80605 R6 2.31023 -0.00000 0.00006 0.00020 0.00026 2.31049 R7 2.64634 0.00019 -0.00015 0.00099 0.00084 2.64718 R8 2.64851 0.00021 -0.00003 0.00062 0.00060 2.64911 R9 2.62529 -0.00003 0.00004 -0.00004 0.00001 2.62529 R10 2.04339 -0.00078 0.00004 -0.00186 -0.00182 2.04157 R11 2.63040 -0.00009 -0.00003 -0.00028 -0.00030 2.63010 R12 2.04627 0.00000 0.00000 -0.00001 -0.00000 2.04627 R13 2.63481 -0.00030 0.00006 -0.00057 -0.00051 2.63430 R14 2.04730 -0.00001 -0.00000 -0.00002 -0.00003 2.04727 R15 2.61970 -0.00001 -0.00000 -0.00015 -0.00016 2.61954 R16 2.04665 -0.00001 -0.00001 -0.00002 -0.00002 2.04662 R17 2.04473 0.00004 -0.00002 0.00011 0.00010 2.04483 R18 2.63462 0.00194 -0.00156 0.00648 0.00492 2.63954 R19 2.63915 -0.00089 0.00068 -0.00276 -0.00207 2.63707 R20 2.62953 -0.00052 0.00025 -0.00089 -0.00065 2.62888 R21 2.05136 -0.00086 0.00062 -0.00350 -0.00288 2.04848 R22 2.63106 0.00008 0.00002 -0.00017 -0.00015 2.63091 R23 2.04750 -0.00002 -0.00004 -0.00002 -0.00006 2.04745 R24 2.63178 -0.00079 0.00039 -0.00189 -0.00150 2.63028 R25 2.04718 0.00004 0.00000 0.00014 0.00014 2.04732 R26 2.62946 0.00027 -0.00042 0.00060 0.00019 2.62965 R27 2.04744 -0.00001 0.00003 -0.00006 -0.00003 2.04741 R28 2.04923 0.00002 -0.00004 0.00013 0.00009 2.04932 R29 1.84036 0.00026 0.00011 0.00002 0.00013 1.84050 A1 1.94601 0.00407 -0.00028 0.01788 0.01755 1.96356 A2 1.90231 -0.00185 -0.00054 -0.00898 -0.00946 1.89284 A3 1.89318 -0.00096 0.00023 0.00013 0.00027 1.89345 A4 1.94099 -0.00178 0.00049 -0.01222 -0.01168 1.92932 A5 1.89894 -0.00014 -0.00065 0.00325 0.00253 1.90147 A6 1.88067 0.00058 0.00078 -0.00032 0.00046 1.88113 A7 2.10036 0.00548 -0.00021 0.01974 0.01958 2.11995 A8 2.05402 -0.00272 0.00027 -0.01037 -0.01005 2.04397 A9 2.12862 -0.00274 -0.00006 -0.00936 -0.00938 2.11924 A10 2.13478 0.00244 -0.00047 0.00951 0.00902 2.14380 A11 2.06833 -0.00181 0.00024 -0.00694 -0.00671 2.06162 A12 2.08003 -0.00063 0.00023 -0.00266 -0.00243 2.07759 A13 2.09936 0.00015 -0.00008 0.00073 0.00065 2.10001 A14 2.10683 0.00030 -0.00015 0.00242 0.00227 2.10910 A15 2.07700 -0.00045 0.00022 -0.00315 -0.00293 2.07406 A16 2.09536 0.00024 -0.00004 0.00092 0.00088 2.09624 A17 2.09094 -0.00015 0.00000 -0.00056 -0.00056 2.09038 A18 2.09688 -0.00009 0.00004 -0.00036 -0.00032 2.09656 A19 2.09589 -0.00018 0.00002 -0.00083 -0.00081 2.09508 A20 2.09343 0.00009 -0.00003 0.00040 0.00037 2.09379 A21 2.09387 0.00009 0.00001 0.00043 0.00044 2.09431 A22 2.09366 -0.00003 0.00005 -0.00022 -0.00017 2.09349 A23 2.09554 0.00005 0.00002 0.00025 0.00027 2.09581 A24 2.09399 -0.00001 -0.00007 -0.00003 -0.00010 2.09389 A25 2.10206 0.00045 -0.00019 0.00206 0.00187 2.10393 A26 2.07561 -0.00017 0.00013 -0.00071 -0.00058 2.07503 A27 2.10552 -0.00028 0.00006 -0.00134 -0.00129 2.10423 A28 2.10870 0.00042 -0.00177 0.00978 0.00803 2.11673 A29 2.09227 0.00075 0.00115 -0.00444 -0.00328 2.08899 A30 2.08085 -0.00118 0.00080 -0.00525 -0.00446 2.07639 A31 2.10091 0.00049 -0.00042 0.00269 0.00226 2.10317 A32 2.09487 0.00017 -0.00049 0.00271 0.00222 2.09709 A33 2.08740 -0.00066 0.00091 -0.00540 -0.00449 2.08292 A34 2.09697 -0.00005 0.00019 -0.00034 -0.00016 2.09681 A35 2.08944 0.00017 -0.00052 0.00142 0.00090 2.09035 A36 2.09676 -0.00012 0.00033 -0.00107 -0.00074 2.09602 A37 2.09086 -0.00018 -0.00006 -0.00114 -0.00121 2.08965 A38 2.09565 0.00015 0.00014 0.00089 0.00103 2.09668 A39 2.09666 0.00003 -0.00009 0.00028 0.00019 2.09685 A40 2.09388 0.00031 -0.00012 0.00131 0.00119 2.09507 A41 2.09678 -0.00014 0.00020 -0.00051 -0.00032 2.09647 A42 2.09252 -0.00017 -0.00008 -0.00080 -0.00087 2.09164 A43 2.10287 0.00061 -0.00040 0.00281 0.00241 2.10527 A44 2.08732 -0.00000 0.00099 -0.00087 0.00013 2.08744 A45 2.09300 -0.00061 -0.00060 -0.00193 -0.00253 2.09047 A46 1.83962 0.00021 -0.00024 0.00399 0.00375 1.84337 D1 1.15467 0.00131 0.03282 0.00508 0.03793 1.19260 D2 -2.00678 0.00208 0.04521 0.00567 0.05092 -1.95586 D3 -2.97916 0.00049 0.03288 -0.00468 0.02817 -2.95098 D4 0.14258 0.00126 0.04527 -0.00409 0.04116 0.18374 D5 -0.93600 -0.00038 0.03364 -0.00994 0.02369 -0.91230 D6 2.18574 0.00039 0.04604 -0.00935 0.03668 2.22242 D7 0.83950 -0.00066 -0.05069 0.01551 -0.03524 0.80426 D8 -2.35859 -0.00070 -0.04637 0.01729 -0.02912 -2.38772 D9 -1.28764 0.00012 -0.05014 0.02311 -0.02703 -1.31467 D10 1.79745 0.00008 -0.04583 0.02488 -0.02092 1.77654 D11 2.92676 0.00057 -0.05100 0.02877 -0.02221 2.90455 D12 -0.27133 0.00052 -0.04669 0.03055 -0.01610 -0.28743 D13 -0.20513 -0.00104 0.00516 -0.01092 -0.00579 -0.21092 D14 1.94723 0.00163 0.00476 -0.00269 0.00211 1.94934 D15 -2.25621 0.00078 0.00475 -0.00604 -0.00129 -2.25750 D16 0.10658 0.00114 0.01375 0.03420 0.04796 0.15454 D17 -3.04548 0.00081 0.01357 0.02485 0.03841 -3.00707 D18 -3.01429 0.00033 0.00081 0.03358 0.03440 -2.97989 D19 0.11684 0.00001 0.00064 0.02422 0.02485 0.14169 D20 3.13071 -0.00026 -0.00076 -0.00641 -0.00720 3.12350 D21 -0.01052 -0.00008 -0.00002 -0.00156 -0.00160 -0.01211 D22 -0.00035 0.00007 -0.00058 0.00304 0.00245 0.00210 D23 -3.14158 0.00025 0.00016 0.00788 0.00806 -3.13352 D24 -3.13465 0.00017 0.00020 0.00539 0.00555 -3.12910 D25 0.00895 0.00020 0.00056 0.00575 0.00627 0.01522 D26 -0.00319 -0.00012 0.00003 -0.00359 -0.00356 -0.00674 D27 3.14042 -0.00010 0.00038 -0.00324 -0.00284 3.13758 D28 0.00322 0.00003 0.00068 -0.00062 0.00005 0.00327 D29 -3.13856 0.00004 0.00057 0.00078 0.00134 -3.13722 D30 -3.13874 -0.00014 -0.00005 -0.00538 -0.00544 3.13901 D31 0.00267 -0.00013 -0.00016 -0.00399 -0.00415 -0.00148 D32 -0.00257 -0.00008 -0.00022 -0.00129 -0.00151 -0.00408 D33 3.13989 -0.00004 -0.00036 -0.00002 -0.00038 3.13951 D34 3.13920 -0.00009 -0.00011 -0.00269 -0.00280 3.13640 D35 -0.00152 -0.00004 -0.00025 -0.00142 -0.00167 -0.00319 D36 -0.00095 0.00003 -0.00033 0.00074 0.00041 -0.00054 D37 3.14024 0.00007 -0.00027 0.00220 0.00192 -3.14103 D38 3.13977 -0.00002 -0.00019 -0.00053 -0.00072 3.13906 D39 -0.00223 0.00003 -0.00013 0.00092 0.00079 -0.00144 D40 0.00384 0.00007 0.00043 0.00172 0.00215 0.00599 D41 -3.13979 0.00005 0.00006 0.00136 0.00141 -3.13838 D42 -3.13735 0.00003 0.00037 0.00027 0.00064 -3.13670 D43 0.00220 0.00000 0.00000 -0.00009 -0.00009 0.00211 D44 3.07910 0.00031 0.00403 0.01099 0.01505 3.09415 D45 -0.06187 0.00037 0.00310 0.01527 0.01840 -0.04348 D46 -0.00636 0.00030 -0.00026 0.00921 0.00895 0.00258 D47 3.13585 0.00036 -0.00119 0.01348 0.01229 -3.13504 D48 -3.07813 -0.00034 -0.00353 -0.01277 -0.01626 -3.09439 D49 0.06622 -0.00046 -0.00374 -0.01844 -0.02215 0.04407 D50 0.00787 -0.00033 0.00065 -0.01053 -0.00989 -0.00202 D51 -3.13097 -0.00045 0.00044 -0.01620 -0.01577 3.13645 D52 0.00008 -0.00005 -0.00025 -0.00106 -0.00131 -0.00123 D53 3.13722 0.00001 -0.00010 0.00107 0.00097 3.13819 D54 3.14105 -0.00011 0.00068 -0.00532 -0.00463 3.13643 D55 -0.00500 -0.00005 0.00083 -0.00318 -0.00234 -0.00734 D56 0.00477 -0.00015 0.00036 -0.00585 -0.00549 -0.00073 D57 3.14108 0.00005 -0.00041 0.00205 0.00165 -3.14046 D58 -3.13235 -0.00021 0.00022 -0.00801 -0.00779 -3.14014 D59 0.00396 -0.00001 -0.00055 -0.00010 -0.00065 0.00331 D60 -0.00327 0.00011 0.00002 0.00453 0.00456 0.00129 D61 3.13816 0.00022 -0.00057 0.00861 0.00805 -3.13698 D62 -3.13957 -0.00009 0.00079 -0.00338 -0.00259 3.14102 D63 0.00185 0.00002 0.00020 0.00070 0.00090 0.00275 D64 -0.00309 0.00012 -0.00052 0.00369 0.00318 0.00009 D65 3.13574 0.00025 -0.00031 0.00937 0.00908 -3.13837 D66 3.13867 0.00001 0.00007 -0.00038 -0.00030 3.13837 D67 -0.00568 0.00014 0.00028 0.00531 0.00560 -0.00009 Item Value Threshold Converged? Maximum Force 0.005481 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.277097 0.001800 NO RMS Displacement 0.072139 0.001200 NO Predicted change in Energy=-4.231469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095881 -0.145084 0.111246 2 6 0 0.009442 -0.111859 1.646779 3 6 0 1.320336 0.023508 2.331001 4 6 0 2.508638 0.308541 1.646159 5 6 0 3.703486 0.445152 2.341626 6 6 0 3.727036 0.295381 3.725130 7 6 0 2.550075 0.012639 4.416572 8 6 0 1.355801 -0.118653 3.725172 9 1 0 0.435848 -0.335095 4.252172 10 1 0 2.567536 -0.103526 5.493208 11 1 0 4.660422 0.400482 4.264979 12 1 0 4.616067 0.669549 1.803681 13 1 0 2.513517 0.431382 0.572822 14 8 0 -1.033964 -0.194332 2.278754 15 6 0 0.504623 -1.411113 -0.487239 16 6 0 0.223484 -2.670291 0.047959 17 6 0 0.735140 -3.819928 -0.545192 18 6 0 1.533175 -3.724115 -1.681956 19 6 0 1.816303 -2.473378 -2.223099 20 6 0 1.304022 -1.324647 -1.627786 21 1 0 1.524844 -0.352543 -2.054735 22 1 0 2.433118 -2.391746 -3.110076 23 1 0 1.930712 -4.619578 -2.144400 24 1 0 0.512106 -4.790414 -0.118225 25 1 0 -0.400398 -2.760191 0.929868 26 8 0 -1.466302 -0.024484 -0.248604 27 1 0 -1.966416 -0.150837 0.577529 28 1 0 0.432809 0.723374 -0.291454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539500 0.000000 3 C 2.638448 1.484900 0.000000 4 C 3.057000 2.534308 1.400826 0.000000 5 C 4.445015 3.799873 2.420185 1.389244 0.000000 6 C 5.279097 4.278539 2.794587 2.409729 1.391786 7 C 5.055867 3.760594 2.421153 2.786479 2.413053 8 C 3.894682 2.476378 1.401850 2.415331 2.782750 9 H 4.179248 2.649477 2.145184 3.391465 3.864767 10 H 6.005084 4.619408 3.401647 3.869504 3.394687 11 H 6.338261 5.361816 3.877957 3.390700 2.148722 12 H 5.072516 4.675063 3.399600 2.143921 1.082841 13 H 2.711886 2.778289 2.163616 1.080354 2.131873 14 O 2.362312 1.222657 2.364934 3.633605 4.780828 15 C 1.523686 2.547018 3.265884 3.394800 4.656277 16 C 2.546108 3.024502 3.697556 4.080393 5.203586 17 C 3.824393 4.368198 4.836005 4.999156 5.944384 18 C 4.321905 5.143019 5.494890 5.318853 6.187265 19 C 3.811373 4.880315 5.217303 4.815553 5.737246 20 C 2.524941 3.724187 4.182078 3.851897 4.964458 21 H 2.713164 4.006942 4.406576 3.886064 4.970994 22 H 4.671213 5.805150 6.056158 5.469828 6.275578 23 H 5.405193 6.195470 6.477655 6.244092 6.994186 24 H 4.690564 5.025613 5.461299 5.753132 6.606581 25 H 2.757110 2.774093 3.559927 4.288668 5.395289 26 O 1.422002 2.403733 3.797632 4.416013 5.801426 27 H 1.927785 2.246960 3.729316 4.623754 5.967832 28 H 1.093572 2.152581 2.855658 2.869755 4.208069 6 7 8 9 10 6 C 0.000000 7 C 1.394013 0.000000 8 C 2.407110 1.386203 0.000000 9 H 3.392226 2.148930 1.082077 0.000000 10 H 2.151666 1.083026 2.143474 2.477476 0.000000 11 H 1.083370 2.151039 3.388423 4.288154 2.478456 12 H 2.149964 3.395151 3.865582 4.947590 4.290307 13 H 3.380558 3.866664 3.402963 4.294393 4.949671 14 O 4.999894 4.178329 2.794428 2.464658 4.828226 15 C 5.571366 5.500754 4.487690 4.860510 6.459964 16 C 5.881469 5.629913 4.616806 4.813902 6.460155 17 C 6.642505 6.526995 5.685127 5.937031 7.323360 18 C 7.085617 7.224227 6.501374 6.921233 8.103182 19 C 6.833620 7.127688 6.413948 6.957517 8.106908 20 C 6.095014 6.314684 5.487373 6.025516 7.334587 21 H 6.219027 6.562184 5.787107 6.400257 7.623691 22 H 7.457541 7.902225 7.283418 7.900734 8.903399 23 H 7.863522 8.055271 7.418944 7.842675 8.895692 24 H 7.139500 6.912815 6.108099 6.241478 7.594728 25 H 5.846856 5.343312 4.227965 4.197393 6.057275 26 O 6.547033 6.156015 4.874836 4.896084 7.017585 27 H 6.520882 5.929895 4.576660 4.394067 6.687515 28 H 5.212299 5.210899 4.206449 4.665287 6.221185 11 12 13 14 15 11 H 0.000000 12 H 2.476358 0.000000 13 H 4.271085 2.447949 0.000000 14 O 6.060109 5.735402 3.985768 0.000000 15 C 6.567808 5.146011 2.924751 3.390947 0.000000 16 C 6.848308 5.790672 3.891029 3.562021 1.396784 17 C 7.507159 6.382335 4.741963 4.924363 2.420513 18 C 7.884035 6.399857 4.828380 5.893794 2.799152 19 C 7.644817 5.825086 4.091566 5.795236 2.421182 20 C 6.997582 5.169277 3.064178 4.690932 1.395479 21 H 7.094904 5.048534 2.914801 5.035043 2.149061 22 H 8.194440 6.187228 4.641148 6.774125 3.400001 23 H 8.586760 7.125541 5.764994 6.923612 3.882546 24 H 7.960301 7.095591 5.634744 5.409234 3.399397 25 H 6.835548 6.139347 4.336418 2.967243 2.155752 26 O 7.621664 6.456684 4.089195 2.569689 2.421618 27 H 7.603697 6.745781 4.517610 1.940496 2.971205 28 H 6.223990 4.678904 2.271911 3.098318 2.144650 16 17 18 19 20 16 C 0.000000 17 C 1.391146 0.000000 18 C 2.412145 1.392219 0.000000 19 C 2.780926 2.407796 1.391884 0.000000 20 C 2.405502 2.778860 2.410995 1.391550 0.000000 21 H 3.389220 3.863303 3.392128 2.147378 1.084451 22 H 3.864357 3.391380 2.150495 1.083445 2.147264 23 H 3.394228 2.150883 1.083394 2.150688 3.393553 24 H 2.146123 1.083462 2.150542 3.391177 3.862311 25 H 1.084008 2.142030 3.389614 3.864871 3.392260 26 O 3.153351 4.397693 4.973795 4.546560 3.356674 27 H 3.379904 4.692668 5.488236 5.248493 4.115460 28 H 3.417013 4.560414 4.787950 3.983030 2.595994 21 22 23 24 25 21 H 0.000000 22 H 2.469221 0.000000 23 H 4.287232 2.479552 0.000000 24 H 4.946757 4.288947 2.479317 0.000000 25 H 4.290825 4.948304 4.282817 2.460278 0.000000 26 O 3.509514 5.384926 6.020685 5.161898 3.163707 27 H 4.377031 6.162467 6.524274 5.305923 3.063541 28 H 2.336514 4.652938 5.850150 5.517078 3.784321 26 27 28 26 O 0.000000 27 H 0.973948 0.000000 28 H 2.041506 2.697342 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 -0.679515 1.282486 -0.842552 2 6 0 0.639064 1.405981 -0.057594 3 6 0 1.649142 0.317569 -0.063002 4 6 0 1.561349 -0.795836 -0.908540 5 6 0 2.547860 -1.773719 -0.885267 6 6 0 3.629069 -1.654105 -0.017080 7 6 0 3.726700 -0.549658 0.827868 8 6 0 2.746278 0.429975 0.802353 9 1 0 2.813630 1.292879 1.451776 10 1 0 4.568027 -0.455640 1.503350 11 1 0 4.396086 -2.419000 0.000553 12 1 0 2.473129 -2.628646 -1.545615 13 1 0 0.732405 -0.908134 -1.592211 14 8 0 0.822063 2.442377 0.564727 15 6 0 -1.609667 0.226811 -0.257757 16 6 0 -1.851601 0.154230 1.115999 17 6 0 -2.747114 -0.779752 1.626900 18 6 0 -3.412742 -1.651675 0.769601 19 6 0 -3.179210 -1.584515 -0.600908 20 6 0 -2.282521 -0.649946 -1.109770 21 1 0 -2.106062 -0.599342 -2.178571 22 1 0 -3.696970 -2.257126 -1.274237 23 1 0 -4.110911 -2.378289 1.167514 24 1 0 -2.923419 -0.827758 2.694842 25 1 0 -1.344047 0.830068 1.794752 26 8 0 -1.315179 2.554412 -0.857576 27 1 0 -0.835622 3.094926 -0.204549 28 1 0 -0.443878 1.014684 -1.876310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8297710 0.3722135 0.3090150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.3333589180 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.43D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.001161 0.002622 -0.001271 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2193. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1703 160. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2193. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 540 472. Error on total polarization charges = 0.01783 SCF Done: E(RB3LYP) = -691.375219817 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.001234274 -0.001825642 -0.000229716 2 6 0.000479957 0.001157762 0.000565367 3 6 0.000044550 0.000011634 -0.000170408 4 6 -0.000699010 -0.000310379 0.000056121 5 6 -0.000020668 0.000068752 0.000102813 6 6 0.000093998 0.000071467 -0.000002061 7 6 -0.000042680 -0.000012508 -0.000039862 8 6 -0.000160177 -0.000216301 0.000208353 9 1 0.000085827 -0.000021013 -0.000020548 10 1 -0.000052985 -0.000022550 -0.000006688 11 1 0.000009539 -0.000024766 -0.000022986 12 1 -0.000029329 0.000001924 -0.000043650 13 1 -0.000405478 -0.000093910 -0.000852371 14 8 0.000061947 -0.000585332 0.000389096 15 6 0.000990718 0.000957865 -0.000460157 16 6 -0.000012890 -0.000171389 0.000126920 17 6 -0.000469612 0.000521678 0.000474290 18 6 0.000334656 0.000309887 -0.000608228 19 6 0.000007949 -0.000695515 -0.000196874 20 6 0.000001797 0.000320129 0.000913646 21 1 0.000011375 -0.000082391 -0.000054414 22 1 0.000022857 0.000052209 -0.000009165 23 1 0.000081016 0.000010398 0.000051383 24 1 -0.000048572 0.000033984 0.000015493 25 1 -0.000184951 0.000065520 0.000120705 26 8 0.000440439 0.000234148 -0.000765409 27 1 0.000243447 0.000317383 0.000448721 28 1 0.000450557 -0.000073043 0.000009631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825642 RMS 0.000427851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003158180 RMS 0.000520131 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 5 6 7 DE= -2.50D-04 DEPred=-4.23D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 4.2426D-01 4.4759D-01 Trust test= 5.90D-01 RLast= 1.49D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 1 -1 0 0 Eigenvalues --- 0.00223 0.00784 0.01121 0.01515 0.01718 Eigenvalues --- 0.01915 0.02053 0.02114 0.02155 0.02165 Eigenvalues --- 0.02167 0.02180 0.02186 0.02188 0.02191 Eigenvalues --- 0.02196 0.02199 0.02203 0.02204 0.02207 Eigenvalues --- 0.02214 0.02229 0.03715 0.05958 0.06562 Eigenvalues --- 0.08663 0.15666 0.15976 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16064 0.16171 0.17956 0.18863 0.21980 Eigenvalues --- 0.21997 0.22000 0.22022 0.23397 0.23530 Eigenvalues --- 0.23704 0.24971 0.25060 0.27885 0.30290 Eigenvalues --- 0.32363 0.34425 0.35387 0.35483 0.35502 Eigenvalues --- 0.35578 0.35583 0.35589 0.35592 0.35632 Eigenvalues --- 0.35653 0.35753 0.38172 0.42209 0.42320 Eigenvalues --- 0.42538 0.42614 0.43216 0.45785 0.46016 Eigenvalues --- 0.46202 0.46711 0.47025 0.47143 0.47558 Eigenvalues --- 0.47771 0.52512 0.94302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.95145961D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.69146 0.30854 Iteration 1 RMS(Cart)= 0.05704782 RMS(Int)= 0.00098944 Iteration 2 RMS(Cart)= 0.00167244 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90923 0.00012 -0.00280 0.00441 0.00161 2.91085 R2 2.87935 -0.00096 -0.00320 0.00127 -0.00192 2.87742 R3 2.68719 -0.00053 0.00038 -0.00155 -0.00117 2.68602 R4 2.06655 0.00015 0.00006 -0.00004 0.00003 2.06658 R5 2.80605 -0.00145 -0.00134 -0.00062 -0.00197 2.80409 R6 2.31049 0.00019 -0.00008 0.00036 0.00029 2.31077 R7 2.64718 -0.00087 -0.00026 -0.00084 -0.00110 2.64608 R8 2.64911 -0.00003 -0.00018 0.00028 0.00009 2.64921 R9 2.62529 -0.00002 -0.00000 -0.00003 -0.00003 2.62526 R10 2.04157 0.00083 0.00056 0.00046 0.00102 2.04259 R11 2.63010 0.00016 0.00009 0.00006 0.00016 2.63025 R12 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R13 2.63430 0.00029 0.00016 0.00019 0.00035 2.63465 R14 2.04727 -0.00001 0.00001 -0.00001 -0.00001 2.04727 R15 2.61954 -0.00001 0.00005 -0.00009 -0.00004 2.61950 R16 2.04662 -0.00001 0.00001 -0.00002 -0.00001 2.04661 R17 2.04483 -0.00008 -0.00003 -0.00011 -0.00014 2.04469 R18 2.63954 -0.00020 -0.00152 0.00170 0.00019 2.63972 R19 2.63707 -0.00043 0.00064 -0.00200 -0.00136 2.63571 R20 2.62888 -0.00047 0.00020 -0.00138 -0.00118 2.62771 R21 2.04848 0.00020 0.00089 -0.00044 0.00044 2.04892 R22 2.63091 0.00061 0.00005 0.00130 0.00135 2.63226 R23 2.04745 -0.00002 0.00002 -0.00006 -0.00004 2.04740 R24 2.63028 -0.00037 0.00046 -0.00132 -0.00085 2.62943 R25 2.04732 -0.00000 -0.00004 0.00006 0.00002 2.04734 R26 2.62965 0.00037 -0.00006 0.00097 0.00091 2.63056 R27 2.04741 0.00003 0.00001 0.00002 0.00003 2.04744 R28 2.04932 -0.00005 -0.00003 -0.00004 -0.00006 2.04925 R29 1.84050 0.00022 -0.00004 0.00033 0.00029 1.84079 A1 1.96356 -0.00109 -0.00541 -0.00145 -0.00686 1.95670 A2 1.89284 0.00074 0.00292 0.00033 0.00324 1.89609 A3 1.89345 -0.00003 -0.00008 0.00046 0.00038 1.89382 A4 1.92932 0.00085 0.00360 0.00133 0.00493 1.93425 A5 1.90147 -0.00018 -0.00078 -0.00235 -0.00312 1.89835 A6 1.88113 -0.00027 -0.00014 0.00183 0.00169 1.88282 A7 2.11995 -0.00316 -0.00604 0.00119 -0.00486 2.11509 A8 2.04397 0.00196 0.00310 0.00021 0.00330 2.04728 A9 2.11924 0.00120 0.00289 -0.00132 0.00157 2.12082 A10 2.14380 -0.00236 -0.00278 -0.00121 -0.00399 2.13981 A11 2.06162 0.00159 0.00207 0.00063 0.00271 2.06433 A12 2.07759 0.00077 0.00075 0.00057 0.00132 2.07892 A13 2.10001 -0.00021 -0.00020 -0.00030 -0.00050 2.09951 A14 2.10910 -0.00034 -0.00070 -0.00031 -0.00101 2.10809 A15 2.07406 0.00055 0.00091 0.00059 0.00150 2.07557 A16 2.09624 -0.00009 -0.00027 0.00020 -0.00008 2.09617 A17 2.09038 -0.00001 0.00017 -0.00037 -0.00020 2.09018 A18 2.09656 0.00010 0.00010 0.00017 0.00027 2.09683 A19 2.09508 0.00005 0.00025 -0.00012 0.00013 2.09521 A20 2.09379 -0.00005 -0.00011 -0.00005 -0.00016 2.09363 A21 2.09431 -0.00000 -0.00014 0.00017 0.00004 2.09435 A22 2.09349 -0.00003 0.00005 0.00001 0.00006 2.09355 A23 2.09581 0.00007 -0.00008 0.00030 0.00022 2.09603 A24 2.09389 -0.00004 0.00003 -0.00031 -0.00028 2.09361 A25 2.10393 -0.00049 -0.00058 -0.00036 -0.00094 2.10299 A26 2.07503 0.00027 0.00018 0.00044 0.00062 2.07565 A27 2.10423 0.00022 0.00040 -0.00008 0.00032 2.10455 A28 2.11673 -0.00089 -0.00248 -0.00441 -0.00689 2.10984 A29 2.08899 0.00056 0.00101 0.00483 0.00584 2.09483 A30 2.07639 0.00032 0.00138 -0.00016 0.00122 2.07761 A31 2.10317 -0.00020 -0.00070 -0.00014 -0.00083 2.10234 A32 2.09709 0.00001 -0.00068 -0.00036 -0.00104 2.09605 A33 2.08292 0.00018 0.00138 0.00048 0.00187 2.08478 A34 2.09681 0.00012 0.00005 0.00015 0.00020 2.09702 A35 2.09035 -0.00011 -0.00028 0.00021 -0.00007 2.09028 A36 2.09602 -0.00001 0.00023 -0.00036 -0.00014 2.09589 A37 2.08965 -0.00006 0.00037 -0.00025 0.00012 2.08977 A38 2.09668 0.00004 -0.00032 0.00033 0.00002 2.09670 A39 2.09685 0.00002 -0.00006 -0.00009 -0.00014 2.09671 A40 2.09507 -0.00015 -0.00037 0.00005 -0.00031 2.09476 A41 2.09647 0.00013 0.00010 0.00027 0.00037 2.09684 A42 2.09164 0.00002 0.00027 -0.00033 -0.00006 2.09159 A43 2.10527 -0.00003 -0.00074 0.00034 -0.00040 2.10487 A44 2.08744 0.00010 -0.00004 0.00074 0.00070 2.08814 A45 2.09047 -0.00006 0.00078 -0.00109 -0.00031 2.09016 A46 1.84337 -0.00073 -0.00116 -0.00096 -0.00212 1.84125 D1 1.19260 -0.00068 -0.01170 0.01352 0.00181 1.19441 D2 -1.95586 -0.00033 -0.01571 0.02728 0.01156 -1.94430 D3 -2.95098 0.00020 -0.00869 0.01448 0.00579 -2.94519 D4 0.18374 0.00054 -0.01270 0.02824 0.01555 0.19929 D5 -0.91230 0.00026 -0.00731 0.01708 0.00977 -0.90253 D6 2.22242 0.00061 -0.01132 0.03084 0.01953 2.24194 D7 0.80426 0.00072 0.01087 0.05672 0.06760 0.87186 D8 -2.38772 0.00080 0.00899 0.06281 0.07180 -2.31592 D9 -1.31467 -0.00008 0.00834 0.05635 0.06469 -1.24998 D10 1.77654 -0.00000 0.00645 0.06244 0.06888 1.84542 D11 2.90455 -0.00014 0.00685 0.05476 0.06162 2.96617 D12 -0.28743 -0.00007 0.00497 0.06085 0.06582 -0.22162 D13 -0.21092 0.00041 0.00179 0.00910 0.01090 -0.20002 D14 1.94934 0.00009 -0.00065 0.00838 0.00772 1.95705 D15 -2.25750 0.00020 0.00040 0.00740 0.00780 -2.24971 D16 0.15454 0.00011 -0.01480 0.02192 0.00712 0.16166 D17 -3.00707 0.00023 -0.01185 0.02140 0.00955 -2.99752 D18 -2.97989 -0.00025 -0.01061 0.00756 -0.00306 -2.98294 D19 0.14169 -0.00014 -0.00767 0.00704 -0.00062 0.14107 D20 3.12350 0.00001 0.00222 -0.00243 -0.00020 3.12330 D21 -0.01211 0.00001 0.00049 0.00020 0.00070 -0.01142 D22 0.00210 -0.00011 -0.00076 -0.00191 -0.00267 -0.00057 D23 -3.13352 -0.00011 -0.00249 0.00072 -0.00177 -3.13529 D24 -3.12910 0.00001 -0.00171 0.00143 -0.00027 -3.12937 D25 0.01522 0.00000 -0.00193 0.00162 -0.00031 0.01491 D26 -0.00674 0.00008 0.00110 0.00092 0.00201 -0.00473 D27 3.13758 0.00007 0.00088 0.00110 0.00197 3.13955 D28 0.00327 0.00007 -0.00002 0.00148 0.00147 0.00474 D29 -3.13722 0.00003 -0.00041 0.00130 0.00088 -3.13634 D30 3.13901 0.00007 0.00168 -0.00110 0.00058 3.13958 D31 -0.00148 0.00003 0.00128 -0.00129 -0.00001 -0.00149 D32 -0.00408 0.00001 0.00046 -0.00003 0.00043 -0.00365 D33 3.13951 -0.00004 0.00012 -0.00092 -0.00080 3.13871 D34 3.13640 0.00005 0.00086 0.00016 0.00102 3.13742 D35 -0.00319 0.00000 0.00052 -0.00073 -0.00022 -0.00341 D36 -0.00054 -0.00004 -0.00013 -0.00097 -0.00110 -0.00164 D37 -3.14103 -0.00004 -0.00059 -0.00034 -0.00093 3.14122 D38 3.13906 0.00000 0.00022 -0.00008 0.00014 3.13920 D39 -0.00144 0.00001 -0.00024 0.00055 0.00031 -0.00113 D40 0.00599 -0.00000 -0.00066 0.00051 -0.00015 0.00584 D41 -3.13838 0.00000 -0.00044 0.00033 -0.00010 -3.13849 D42 -3.13670 -0.00001 -0.00020 -0.00011 -0.00031 -3.13701 D43 0.00211 -0.00000 0.00003 -0.00030 -0.00027 0.00184 D44 3.09415 0.00002 -0.00464 0.00759 0.00293 3.09708 D45 -0.04348 0.00008 -0.00568 0.01003 0.00433 -0.03914 D46 0.00258 -0.00006 -0.00276 0.00140 -0.00136 0.00123 D47 -3.13504 0.00000 -0.00379 0.00384 0.00005 -3.13499 D48 -3.09439 0.00002 0.00502 -0.00775 -0.00275 -3.09714 D49 0.04407 -0.00002 0.00683 -0.01215 -0.00534 0.03874 D50 -0.00202 0.00006 0.00305 -0.00193 0.00113 -0.00089 D51 3.13645 0.00001 0.00487 -0.00633 -0.00146 3.13499 D52 -0.00123 0.00004 0.00040 0.00086 0.00127 0.00004 D53 3.13819 0.00003 -0.00030 0.00113 0.00083 3.13902 D54 3.13643 -0.00002 0.00143 -0.00156 -0.00014 3.13629 D55 -0.00734 -0.00003 0.00072 -0.00129 -0.00058 -0.00791 D56 -0.00073 -0.00002 0.00170 -0.00262 -0.00092 -0.00165 D57 -3.14046 -0.00006 -0.00051 -0.00043 -0.00094 -3.14140 D58 -3.14014 -0.00001 0.00240 -0.00288 -0.00048 -3.14062 D59 0.00331 -0.00004 0.00020 -0.00070 -0.00050 0.00281 D60 0.00129 0.00002 -0.00141 0.00209 0.00069 0.00198 D61 -3.13698 -0.00001 -0.00248 0.00331 0.00083 -3.13615 D62 3.14102 0.00005 0.00080 -0.00009 0.00071 -3.14145 D63 0.00275 0.00002 -0.00028 0.00113 0.00085 0.00360 D64 0.00009 -0.00004 -0.00098 0.00019 -0.00080 -0.00071 D65 -3.13837 0.00001 -0.00280 0.00459 0.00178 -3.13658 D66 3.13837 -0.00001 0.00009 -0.00103 -0.00094 3.13743 D67 -0.00009 0.00004 -0.00173 0.00338 0.00165 0.00156 Item Value Threshold Converged? Maximum Force 0.003158 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.224144 0.001800 NO RMS Displacement 0.057247 0.001200 NO Predicted change in Energy=-1.003191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112468 -0.150388 0.119440 2 6 0 0.001385 -0.122804 1.655333 3 6 0 1.317265 0.021342 2.325797 4 6 0 2.490935 0.327544 1.626212 5 6 0 3.694014 0.472742 2.305529 6 6 0 3.739884 0.308699 3.686936 7 6 0 2.577080 0.002461 4.392550 8 6 0 1.374353 -0.136706 3.717588 9 1 0 0.465264 -0.371404 4.255363 10 1 0 2.611966 -0.125684 5.467397 11 1 0 4.679861 0.419828 4.213983 12 1 0 4.595500 0.714411 1.756471 13 1 0 2.476831 0.460973 0.553680 14 8 0 -1.034583 -0.227486 2.296482 15 6 0 0.495596 -1.412182 -0.477761 16 6 0 0.157096 -2.674288 0.015987 17 6 0 0.676852 -3.823094 -0.570228 18 6 0 1.541719 -3.723764 -1.657609 19 6 0 1.882145 -2.470211 -2.156404 20 6 0 1.361001 -1.321422 -1.567804 21 1 0 1.625478 -0.346803 -1.962935 22 1 0 2.550302 -2.385502 -3.005095 23 1 0 1.946368 -4.619040 -2.114231 24 1 0 0.408686 -4.796259 -0.176682 25 1 0 -0.519010 -2.764989 0.858744 26 8 0 -1.483501 -0.032807 -0.236608 27 1 0 -1.979180 -0.153892 0.593163 28 1 0 0.414741 0.718918 -0.283407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540354 0.000000 3 C 2.634699 1.483860 0.000000 4 C 3.045734 2.530123 1.400243 0.000000 5 C 4.433575 3.796438 2.419320 1.389227 0.000000 6 C 5.270523 4.276679 2.793629 2.409733 1.391869 7 C 5.051386 3.760619 2.420529 2.786705 2.413371 8 C 3.893262 2.477525 1.401899 2.415810 2.783193 9 H 4.181923 2.652761 2.145549 3.391800 3.865134 10 H 6.001983 4.620279 3.401106 3.869725 3.395048 11 H 6.329048 5.359970 3.876995 3.390645 2.148695 12 H 5.058924 4.670873 3.398721 2.143788 1.082841 13 H 2.695700 2.771691 2.162930 1.080892 2.133225 14 O 2.365534 1.222807 2.365156 3.631336 4.780170 15 C 1.522668 2.541030 3.254238 3.381527 4.639991 16 C 2.540362 3.036737 3.734653 4.129241 5.258858 17 C 3.819351 4.370529 4.855592 5.034188 5.985604 18 C 4.320099 5.129827 5.472085 5.300716 6.160316 19 C 3.813073 4.855607 5.159171 4.744075 5.643818 20 C 2.527691 3.697817 4.118865 3.767967 4.864636 21 H 2.719435 3.972370 4.315524 3.753097 4.813552 22 H 4.674270 5.773766 5.977599 5.367789 6.138434 23 H 5.403419 6.181319 6.453120 6.225445 6.965255 24 H 4.684379 5.036204 5.504288 5.817177 6.687086 25 H 2.747360 2.808293 3.645242 4.383212 5.506874 26 O 1.421382 2.406746 3.796464 4.404100 5.790052 27 H 1.925886 2.247623 3.728173 4.613123 5.959027 28 H 1.093585 2.153619 2.847649 2.847876 4.185310 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407294 1.386180 0.000000 9 H 3.392460 2.149037 1.082001 0.000000 10 H 2.151959 1.083021 2.143278 2.477445 0.000000 11 H 1.083367 2.151225 3.388587 4.288424 2.478875 12 H 2.150204 3.395556 3.866027 4.947959 4.290820 13 H 3.381684 3.867455 3.403380 4.294381 4.950459 14 O 5.001639 4.182163 2.798348 2.471329 4.833465 15 C 5.552615 5.482127 4.472136 4.846298 6.440419 16 C 5.933840 5.672355 4.650041 4.834310 6.499203 17 C 6.676626 6.547893 5.697485 5.936772 7.339511 18 C 7.046762 7.180609 6.464343 6.881883 8.053404 19 C 6.731877 7.034617 6.340889 6.893714 8.009481 20 C 5.994053 6.225539 5.416557 5.967759 7.244912 21 H 6.068068 6.435816 5.689952 6.325657 7.498793 22 H 7.311437 7.773561 7.185709 7.817815 8.768906 23 H 7.820029 8.005890 7.377576 7.797936 8.838232 24 H 7.216996 6.971910 6.148925 6.263032 7.650121 25 H 5.965268 5.452738 4.320380 4.270254 6.165114 26 O 6.541757 6.157814 4.879937 4.908170 7.022617 27 H 6.518675 5.934585 4.583504 4.408439 6.696087 28 H 5.195044 5.201307 4.202488 4.668167 6.213928 11 12 13 14 15 11 H 0.000000 12 H 2.476542 0.000000 13 H 4.272335 2.449427 0.000000 14 O 6.062235 5.733813 3.980121 0.000000 15 C 6.548037 5.130634 2.915111 3.382510 0.000000 16 C 6.903052 5.849102 3.937023 3.550717 1.396882 17 C 7.544213 6.431041 4.780829 4.906672 2.419484 18 C 7.841740 6.378003 4.824547 5.873340 2.798182 19 C 7.534014 5.728412 4.036093 5.776271 2.420699 20 C 6.890272 5.065314 2.987089 4.676347 1.394760 21 H 6.933347 4.876596 2.776807 5.023226 2.148816 22 H 8.032434 6.038610 4.557708 6.753899 3.399498 23 H 8.538645 7.102530 5.762436 6.901174 3.881586 24 H 8.045399 7.185679 5.696415 5.391961 3.398555 25 H 6.959092 6.250629 4.413045 2.961727 2.155402 26 O 7.615752 6.440882 4.068490 2.579917 2.424388 27 H 7.601468 6.733027 4.498406 1.949096 2.975683 28 H 6.205418 4.651867 2.240416 3.106774 2.141471 16 17 18 19 20 16 C 0.000000 17 C 1.390522 0.000000 18 C 2.412365 1.392932 0.000000 19 C 2.781497 2.408107 1.391432 0.000000 20 C 2.405832 2.778774 2.410804 1.392034 0.000000 21 H 3.389612 3.863176 3.391771 2.147596 1.084417 22 H 3.864941 3.391912 2.150327 1.083460 2.147676 23 H 3.394316 2.151545 1.083403 2.150203 3.393453 24 H 2.145502 1.083439 2.151082 3.391295 3.862204 25 H 1.084244 2.142810 3.390853 3.865690 3.392117 26 O 3.119741 4.375466 4.979394 4.577568 3.394673 27 H 3.353983 4.676648 5.496062 5.275915 4.146047 28 H 3.416118 4.558601 4.784970 3.978936 2.589994 21 22 23 24 25 21 H 0.000000 22 H 2.469350 0.000000 23 H 4.286942 2.479328 0.000000 24 H 4.946609 4.289311 2.479913 0.000000 25 H 4.290493 4.949135 4.284177 2.461459 0.000000 26 O 3.569952 5.428744 6.026857 5.125859 3.097556 27 H 4.423168 6.200303 6.532798 5.276944 3.003408 28 H 2.328618 4.648186 5.847357 5.516213 3.783386 26 27 28 26 O 0.000000 27 H 0.974104 0.000000 28 H 2.042206 2.694630 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 -0.679478 1.274559 -0.867181 2 6 0 0.630999 1.413109 -0.069594 3 6 0 1.641751 0.326795 -0.057689 4 6 0 1.562160 -0.787069 -0.902468 5 6 0 2.547339 -1.765875 -0.866237 6 6 0 3.617565 -1.646816 0.015659 7 6 0 3.705314 -0.542226 0.861808 8 6 0 2.726749 0.438793 0.822969 9 1 0 2.786228 1.301693 1.473039 10 1 0 4.537552 -0.448990 1.548554 11 1 0 4.383119 -2.412857 0.043828 12 1 0 2.479716 -2.621221 -1.526810 13 1 0 0.740538 -0.897804 -1.596012 14 8 0 0.801123 2.451304 0.553678 15 6 0 -1.603654 0.220637 -0.272485 16 6 0 -1.910575 0.222770 1.090260 17 6 0 -2.796964 -0.711567 1.614552 18 6 0 -3.387362 -1.659714 0.782263 19 6 0 -3.088177 -1.667083 -0.576604 20 6 0 -2.200245 -0.731083 -1.099325 21 1 0 -1.973718 -0.737756 -2.159797 22 1 0 -3.547520 -2.398436 -1.230830 23 1 0 -4.078070 -2.387439 1.191041 24 1 0 -3.025180 -0.701226 2.673632 25 1 0 -1.461376 0.958806 1.747570 26 8 0 -1.320802 2.542279 -0.910946 27 1 0 -0.843670 3.097632 -0.268447 28 1 0 -0.432727 0.987562 -1.893181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8236634 0.3758750 0.3109563 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.2131994712 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.47D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999946 0.009257 0.003960 -0.002668 Ang= 1.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14362032. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1730 158. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 353. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1547 725. Error on total polarization charges = 0.01781 SCF Done: E(RB3LYP) = -691.375360960 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000522982 -0.000384261 -0.000285453 2 6 0.000098706 0.000086952 0.000403399 3 6 -0.000047834 -0.000045024 -0.000099499 4 6 -0.000261144 0.000051168 -0.000050190 5 6 0.000084094 0.000010818 0.000062496 6 6 0.000034943 -0.000005876 -0.000069746 7 6 -0.000032197 0.000012292 -0.000034667 8 6 -0.000062761 -0.000073629 0.000037726 9 1 0.000015137 -0.000011379 -0.000013910 10 1 -0.000008915 -0.000022808 -0.000004091 11 1 -0.000006424 0.000007819 -0.000006786 12 1 0.000006107 0.000002270 0.000004328 13 1 -0.000090510 -0.000080590 -0.000171208 14 8 0.000006151 -0.000002179 -0.000374469 15 6 0.000350180 0.000286306 -0.000243119 16 6 -0.000000509 -0.000219209 0.000001465 17 6 -0.000178831 0.000225401 0.000281538 18 6 0.000170110 0.000141316 -0.000308530 19 6 0.000073445 -0.000401500 -0.000045584 20 6 -0.000160993 0.000146219 0.000518453 21 1 0.000033901 0.000023390 -0.000147580 22 1 0.000001523 0.000044993 0.000004589 23 1 0.000012425 -0.000005017 0.000047541 24 1 -0.000020603 -0.000016515 -0.000012126 25 1 -0.000056420 0.000044453 -0.000042063 26 8 0.000541552 -0.000012218 0.000288805 27 1 -0.000021325 0.000159086 0.000162419 28 1 0.000043173 0.000037726 0.000096259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541552 RMS 0.000174786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000802198 RMS 0.000170574 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 5 6 7 8 DE= -1.41D-04 DEPred=-1.00D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 7.1352D-01 5.0601D-01 Trust test= 1.41D+00 RLast= 1.69D-01 DXMaxT set to 5.06D-01 ITU= 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00164 0.00799 0.01125 0.01508 0.01704 Eigenvalues --- 0.01906 0.02021 0.02100 0.02158 0.02167 Eigenvalues --- 0.02170 0.02181 0.02187 0.02188 0.02191 Eigenvalues --- 0.02196 0.02199 0.02203 0.02204 0.02208 Eigenvalues --- 0.02215 0.02229 0.03746 0.06104 0.06659 Eigenvalues --- 0.08588 0.15692 0.15950 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16011 Eigenvalues --- 0.16066 0.16199 0.18025 0.18973 0.21972 Eigenvalues --- 0.21999 0.22002 0.22022 0.23323 0.23433 Eigenvalues --- 0.23724 0.24861 0.25463 0.28544 0.29865 Eigenvalues --- 0.31639 0.34427 0.34870 0.35481 0.35504 Eigenvalues --- 0.35578 0.35583 0.35590 0.35592 0.35632 Eigenvalues --- 0.35653 0.35753 0.36603 0.41940 0.42205 Eigenvalues --- 0.42474 0.42716 0.42852 0.45476 0.46027 Eigenvalues --- 0.46197 0.46711 0.47033 0.47126 0.47227 Eigenvalues --- 0.47766 0.52486 0.94415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.45871224D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84351 -0.87382 0.03031 Iteration 1 RMS(Cart)= 0.04544060 RMS(Int)= 0.00062822 Iteration 2 RMS(Cart)= 0.00105822 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91085 -0.00035 0.00109 -0.00140 -0.00031 2.91053 R2 2.87742 -0.00015 -0.00194 0.00200 0.00007 2.87749 R3 2.68602 -0.00060 -0.00095 -0.00159 -0.00254 2.68348 R4 2.06658 0.00001 0.00003 -0.00028 -0.00025 2.06633 R5 2.80409 -0.00050 -0.00179 0.00050 -0.00129 2.80279 R6 2.31077 -0.00020 0.00023 -0.00045 -0.00022 2.31055 R7 2.64608 -0.00019 -0.00095 0.00052 -0.00043 2.64564 R8 2.64921 -0.00007 0.00006 -0.00015 -0.00009 2.64912 R9 2.62526 0.00004 -0.00003 0.00017 0.00015 2.62541 R10 2.04259 0.00016 0.00091 -0.00077 0.00014 2.04273 R11 2.63025 -0.00002 0.00014 -0.00028 -0.00014 2.63011 R12 2.04627 0.00000 0.00000 0.00002 0.00002 2.04630 R13 2.63465 0.00011 0.00031 -0.00006 0.00025 2.63490 R14 2.04727 -0.00001 -0.00000 -0.00003 -0.00003 2.04724 R15 2.61950 -0.00000 -0.00003 -0.00001 -0.00004 2.61946 R16 2.04661 -0.00000 -0.00001 -0.00000 -0.00001 2.04660 R17 2.04469 -0.00002 -0.00012 0.00006 -0.00006 2.04462 R18 2.63972 0.00003 0.00001 0.00084 0.00085 2.64057 R19 2.63571 -0.00021 -0.00108 -0.00033 -0.00141 2.63430 R20 2.62771 -0.00021 -0.00097 -0.00015 -0.00113 2.62658 R21 2.04892 -0.00000 0.00046 -0.00057 -0.00011 2.04881 R22 2.63226 0.00023 0.00114 -0.00006 0.00108 2.63334 R23 2.04740 0.00002 -0.00003 0.00010 0.00006 2.04747 R24 2.62943 -0.00018 -0.00068 -0.00024 -0.00091 2.62851 R25 2.04734 -0.00001 0.00001 -0.00004 -0.00003 2.04731 R26 2.63056 0.00026 0.00076 0.00043 0.00120 2.63176 R27 2.04744 0.00000 0.00003 -0.00004 -0.00002 2.04743 R28 2.04925 0.00008 -0.00006 0.00043 0.00038 2.04963 R29 1.84079 0.00013 0.00024 0.00016 0.00040 1.84119 A1 1.95670 -0.00028 -0.00632 0.00154 -0.00479 1.95191 A2 1.89609 -0.00023 0.00302 -0.00647 -0.00344 1.89265 A3 1.89382 0.00005 0.00031 0.00074 0.00104 1.89486 A4 1.93425 0.00053 0.00451 -0.00016 0.00435 1.93859 A5 1.89835 -0.00003 -0.00271 0.00386 0.00113 1.89948 A6 1.88282 -0.00003 0.00141 0.00050 0.00190 1.88472 A7 2.11509 -0.00080 -0.00469 0.00367 -0.00104 2.11405 A8 2.04728 0.00004 0.00309 -0.00486 -0.00178 2.04549 A9 2.12082 0.00076 0.00161 0.00121 0.00280 2.12362 A10 2.13981 -0.00069 -0.00364 0.00180 -0.00184 2.13797 A11 2.06433 0.00047 0.00249 -0.00128 0.00120 2.06553 A12 2.07892 0.00022 0.00119 -0.00057 0.00062 2.07954 A13 2.09951 -0.00004 -0.00044 0.00037 -0.00006 2.09945 A14 2.10809 -0.00009 -0.00092 0.00055 -0.00037 2.10772 A15 2.07557 0.00013 0.00135 -0.00092 0.00044 2.07600 A16 2.09617 -0.00007 -0.00009 -0.00017 -0.00026 2.09591 A17 2.09018 0.00004 -0.00015 0.00030 0.00016 2.09034 A18 2.09683 0.00003 0.00024 -0.00013 0.00011 2.09694 A19 2.09521 0.00003 0.00013 -0.00002 0.00011 2.09532 A20 2.09363 -0.00002 -0.00015 0.00001 -0.00013 2.09350 A21 2.09435 -0.00001 0.00002 0.00001 0.00002 2.09437 A22 2.09355 0.00002 0.00006 0.00015 0.00021 2.09376 A23 2.09603 -0.00000 0.00017 -0.00017 0.00001 2.09603 A24 2.09361 -0.00002 -0.00023 0.00002 -0.00022 2.09339 A25 2.10299 -0.00017 -0.00085 0.00023 -0.00062 2.10238 A26 2.07565 0.00008 0.00054 -0.00022 0.00032 2.07597 A27 2.10455 0.00009 0.00031 -0.00001 0.00029 2.10484 A28 2.10984 -0.00029 -0.00605 0.00064 -0.00542 2.10442 A29 2.09483 0.00025 0.00502 0.00040 0.00541 2.10024 A30 2.07761 0.00004 0.00116 -0.00092 0.00024 2.07785 A31 2.10234 0.00001 -0.00077 0.00081 0.00004 2.10239 A32 2.09605 -0.00005 -0.00095 -0.00028 -0.00123 2.09482 A33 2.08478 0.00004 0.00171 -0.00053 0.00118 2.08596 A34 2.09702 0.00003 0.00018 -0.00025 -0.00007 2.09695 A35 2.09028 -0.00001 -0.00008 0.00048 0.00040 2.09068 A36 2.09589 -0.00002 -0.00009 -0.00024 -0.00033 2.09556 A37 2.08977 -0.00005 0.00014 -0.00026 -0.00012 2.08965 A38 2.09670 -0.00000 -0.00001 -0.00016 -0.00017 2.09653 A39 2.09671 0.00005 -0.00013 0.00042 0.00029 2.09700 A40 2.09476 -0.00001 -0.00030 0.00043 0.00013 2.09489 A41 2.09684 0.00005 0.00032 0.00001 0.00033 2.09717 A42 2.09159 -0.00004 -0.00002 -0.00044 -0.00047 2.09112 A43 2.10487 -0.00001 -0.00041 0.00018 -0.00023 2.10463 A44 2.08814 0.00012 0.00059 0.00073 0.00132 2.08946 A45 2.09016 -0.00011 -0.00018 -0.00091 -0.00109 2.08906 A46 1.84125 -0.00008 -0.00190 0.00197 0.00007 1.84133 D1 1.19441 -0.00016 0.00037 -0.00101 -0.00064 1.19377 D2 -1.94430 -0.00015 0.00821 -0.00560 0.00261 -1.94169 D3 -2.94519 0.00015 0.00403 -0.00473 -0.00070 -2.94589 D4 0.19929 0.00017 0.01187 -0.00932 0.00255 0.20184 D5 -0.90253 0.00002 0.00752 -0.00728 0.00025 -0.90229 D6 2.24194 0.00004 0.01536 -0.01186 0.00349 2.24544 D7 0.87186 0.00006 0.05809 -0.00423 0.05385 0.92572 D8 -2.31592 0.00011 0.06144 -0.00121 0.06022 -2.25570 D9 -1.24998 0.00018 0.05539 0.00313 0.05852 -1.19146 D10 1.84542 0.00023 0.05874 0.00615 0.06489 1.91031 D11 2.96617 -0.00008 0.05265 0.00023 0.05290 3.01907 D12 -0.22162 -0.00003 0.05601 0.00325 0.05926 -0.16235 D13 -0.20002 0.00013 0.00937 0.00293 0.01230 -0.18772 D14 1.95705 -0.00003 0.00645 0.00035 0.00679 1.96385 D15 -2.24971 0.00022 0.00662 0.00527 0.01189 -2.23782 D16 0.16166 0.00004 0.00455 0.00682 0.01137 0.17303 D17 -2.99752 0.00005 0.00689 0.00378 0.01067 -2.98684 D18 -2.98294 0.00002 -0.00362 0.01159 0.00797 -2.97497 D19 0.14107 0.00003 -0.00128 0.00855 0.00727 0.14834 D20 3.12330 -0.00000 0.00005 -0.00141 -0.00137 3.12194 D21 -0.01142 -0.00003 0.00064 -0.00288 -0.00225 -0.01366 D22 -0.00057 -0.00002 -0.00233 0.00166 -0.00067 -0.00123 D23 -3.13529 -0.00005 -0.00174 0.00019 -0.00155 -3.13684 D24 -3.12937 0.00001 -0.00040 0.00154 0.00114 -3.12823 D25 0.01491 0.00001 -0.00045 0.00179 0.00133 0.01624 D26 -0.00473 0.00001 0.00181 -0.00137 0.00044 -0.00429 D27 3.13955 0.00002 0.00175 -0.00112 0.00063 3.14018 D28 0.00474 0.00001 0.00124 -0.00088 0.00036 0.00509 D29 -3.13634 0.00000 0.00070 -0.00051 0.00019 -3.13615 D30 3.13958 0.00004 0.00065 0.00057 0.00122 3.14080 D31 -0.00149 0.00003 0.00012 0.00093 0.00105 -0.00044 D32 -0.00365 0.00000 0.00041 -0.00022 0.00019 -0.00346 D33 3.13871 -0.00000 -0.00067 0.00079 0.00012 3.13883 D34 3.13742 0.00001 0.00095 -0.00059 0.00035 3.13778 D35 -0.00341 0.00001 -0.00013 0.00042 0.00029 -0.00312 D36 -0.00164 -0.00001 -0.00094 0.00052 -0.00042 -0.00205 D37 3.14122 -0.00002 -0.00084 0.00027 -0.00058 3.14065 D38 3.13920 -0.00001 0.00014 -0.00049 -0.00035 3.13884 D39 -0.00113 -0.00001 0.00023 -0.00075 -0.00051 -0.00164 D40 0.00584 0.00000 -0.00019 0.00029 0.00010 0.00594 D41 -3.13849 -0.00000 -0.00013 0.00004 -0.00009 -3.13858 D42 -3.13701 0.00001 -0.00028 0.00054 0.00026 -3.13676 D43 0.00184 0.00000 -0.00023 0.00029 0.00007 0.00191 D44 3.09708 0.00007 0.00201 0.00575 0.00773 3.10481 D45 -0.03914 0.00008 0.00310 0.00524 0.00831 -0.03083 D46 0.00123 0.00001 -0.00142 0.00272 0.00131 0.00254 D47 -3.13499 0.00002 -0.00033 0.00221 0.00189 -3.13310 D48 -3.09714 -0.00006 -0.00183 -0.00603 -0.00789 -3.10503 D49 0.03874 -0.00007 -0.00383 -0.00575 -0.00960 0.02913 D50 -0.00089 -0.00001 0.00125 -0.00303 -0.00177 -0.00267 D51 3.13499 -0.00002 -0.00075 -0.00274 -0.00349 3.13150 D52 0.00004 0.00000 0.00111 -0.00107 0.00003 0.00007 D53 3.13902 0.00001 0.00067 -0.00026 0.00040 3.13943 D54 3.13629 -0.00001 0.00002 -0.00056 -0.00055 3.13574 D55 -0.00791 -0.00001 -0.00041 0.00025 -0.00018 -0.00809 D56 -0.00165 -0.00001 -0.00061 -0.00032 -0.00093 -0.00258 D57 -3.14140 -0.00002 -0.00085 0.00031 -0.00054 3.14124 D58 -3.14062 -0.00001 -0.00017 -0.00113 -0.00130 3.14126 D59 0.00281 -0.00002 -0.00041 -0.00050 -0.00091 0.00190 D60 0.00198 0.00000 0.00044 0.00002 0.00047 0.00245 D61 -3.13615 0.00000 0.00045 0.00106 0.00151 -3.13465 D62 -3.14145 0.00002 0.00068 -0.00061 0.00007 -3.14137 D63 0.00360 0.00001 0.00069 0.00043 0.00111 0.00472 D64 -0.00071 0.00000 -0.00077 0.00168 0.00090 0.00019 D65 -3.13658 0.00001 0.00123 0.00138 0.00260 -3.13398 D66 3.13743 0.00001 -0.00078 0.00065 -0.00014 3.13730 D67 0.00156 0.00002 0.00122 0.00035 0.00157 0.00313 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.177081 0.001800 NO RMS Displacement 0.045542 0.001200 NO Predicted change in Energy=-2.788815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126515 -0.153420 0.123768 2 6 0 -0.002533 -0.128963 1.658763 3 6 0 1.317173 0.019896 2.319086 4 6 0 2.479962 0.346395 1.611017 5 6 0 3.688419 0.497280 2.279624 6 6 0 3.750023 0.318240 3.658478 7 6 0 2.597831 -0.008962 4.372301 8 6 0 1.389703 -0.153602 3.708269 9 1 0 0.488799 -0.404581 4.252361 10 1 0 2.645181 -0.149295 5.445141 11 1 0 4.694035 0.433930 4.177230 12 1 0 4.581603 0.754882 1.724255 13 1 0 2.453052 0.490453 0.540031 14 8 0 -1.034320 -0.243791 2.304677 15 6 0 0.486198 -1.412763 -0.473944 16 6 0 0.104403 -2.675970 -0.014516 17 6 0 0.632669 -3.824849 -0.591495 18 6 0 1.550001 -3.725286 -1.635737 19 6 0 1.932631 -2.471364 -2.100507 20 6 0 1.401941 -1.321546 -1.521017 21 1 0 1.698678 -0.346652 -1.892390 22 1 0 2.640461 -2.385930 -2.916316 23 1 0 1.961760 -4.621042 -2.084968 24 1 0 0.330549 -4.798807 -0.225377 25 1 0 -0.612717 -2.765371 0.793693 26 8 0 -1.500398 -0.042408 -0.217739 27 1 0 -1.986705 -0.157089 0.618708 28 1 0 0.393696 0.718806 -0.281502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540188 0.000000 3 C 2.633191 1.483175 0.000000 4 C 3.042277 2.528047 1.400015 0.000000 5 C 4.429994 3.794835 2.419145 1.389306 0.000000 6 C 5.267275 4.275573 2.793160 2.409553 1.391793 7 C 5.049056 3.760263 2.420043 2.786549 2.413495 8 C 3.891987 2.477781 1.401852 2.416014 2.783661 9 H 4.181743 2.654076 2.145678 3.391959 3.865567 10 H 5.999944 4.620331 3.400654 3.869562 3.395129 11 H 6.325603 5.358850 3.876510 3.390462 2.148532 12 H 5.054992 4.669022 3.398607 2.143963 1.082853 13 H 2.691099 2.768598 2.162564 1.080967 2.133627 14 O 2.364031 1.222692 2.366275 3.630380 4.780594 15 C 1.522702 2.536817 3.247161 3.378875 4.635150 16 C 2.536869 3.049351 3.766193 4.173767 5.308273 17 C 3.816720 4.373410 4.870534 5.065849 6.021772 18 C 4.320276 5.118362 5.451718 5.290069 6.142715 19 C 3.815802 4.833613 5.110575 4.691988 5.575050 20 C 2.531011 3.675025 4.068544 3.708611 4.793849 21 H 2.726456 3.943627 4.244577 3.655759 4.698615 22 H 4.677859 5.745491 5.911728 5.290379 6.033980 23 H 5.403614 6.168690 6.430357 6.213233 6.944655 24 H 4.680858 5.046620 5.537836 5.870726 6.752693 25 H 2.739978 2.841007 3.716048 4.462709 5.599344 26 O 1.420037 2.402572 3.791843 4.397588 5.783762 27 H 1.924912 2.240412 3.719975 4.603182 5.949275 28 H 1.093454 2.154145 2.846813 2.841271 4.178952 6 7 8 9 10 6 C 0.000000 7 C 1.394328 0.000000 8 C 2.407535 1.386158 0.000000 9 H 3.392749 2.149167 1.081968 0.000000 10 H 2.152075 1.083015 2.143121 2.477474 0.000000 11 H 1.083350 2.151343 3.388765 4.288678 2.479022 12 H 2.150209 3.395726 3.866507 4.948405 4.290951 13 H 3.381790 3.867385 3.403417 4.294272 4.950383 14 O 5.003858 4.186017 2.802515 2.477744 4.838405 15 C 5.543089 5.469529 4.460125 4.832639 6.425973 16 C 5.978856 5.707388 4.676908 4.849042 6.530505 17 C 6.704130 6.562174 5.704308 5.931431 7.348529 18 C 7.015619 7.141816 6.429698 6.842728 8.007869 19 C 6.652121 6.957238 6.277632 6.834850 7.926950 20 C 5.918578 6.155017 5.358141 5.916633 7.172669 21 H 5.955017 6.337891 5.612496 6.262996 7.400957 22 H 7.195247 7.666533 7.101606 7.742436 8.655433 23 H 7.783416 7.960665 7.338042 7.753056 8.784425 24 H 7.277452 7.015827 6.178455 6.275699 7.689620 25 H 6.062108 5.541827 4.396110 4.330017 6.252497 26 O 6.536211 6.153460 4.876329 4.906105 7.018936 27 H 6.509699 5.927004 4.576629 4.403726 6.689460 28 H 5.191226 5.200552 4.203736 4.671933 6.214275 11 12 13 14 15 11 H 0.000000 12 H 2.476437 0.000000 13 H 4.272520 2.450110 0.000000 14 O 6.064637 5.733483 3.976789 0.000000 15 C 6.538318 5.128655 2.918713 3.376271 0.000000 16 C 6.950320 5.902489 3.981194 3.548358 1.397331 17 C 7.574473 6.475393 4.818296 4.898024 2.419387 18 C 7.808625 6.368050 4.829277 5.858872 2.798071 19 C 7.448227 5.661670 4.001954 5.759386 2.420436 20 C 6.810992 4.995357 2.938723 4.661852 1.394011 21 H 6.813352 4.754445 2.680763 5.009514 2.149114 22 H 7.904884 5.930230 4.500559 6.734355 3.398982 23 H 8.499011 7.090437 5.767093 6.885187 3.881460 24 H 8.111998 7.260577 5.750403 5.386299 3.398722 25 H 7.060133 6.343428 4.479249 2.969712 2.155010 26 O 7.610103 6.434108 4.060532 2.573008 2.426948 27 H 7.592409 6.722841 4.487420 1.938310 2.980915 28 H 6.201158 4.643589 2.228902 3.107112 2.142237 16 17 18 19 20 16 C 0.000000 17 C 1.389925 0.000000 18 C 2.412296 1.393503 0.000000 19 C 2.781302 2.408099 1.390949 0.000000 20 C 2.405747 2.778906 2.411026 1.392666 0.000000 21 H 3.390258 3.863491 3.391629 2.147661 1.084615 22 H 3.864732 3.392124 2.150083 1.083451 2.147953 23 H 3.394090 2.151945 1.083389 2.149932 3.393834 24 H 2.145237 1.083473 2.151424 3.391132 3.862371 25 H 1.084185 2.142948 3.391300 3.865441 3.391366 26 O 3.090686 4.358501 4.987909 4.607638 3.429038 27 H 3.334437 4.666709 5.506618 5.301999 4.173405 28 H 3.417526 4.560483 4.787583 3.981744 2.591524 21 22 23 24 25 21 H 0.000000 22 H 2.468610 0.000000 23 H 4.286806 2.479415 0.000000 24 H 4.946959 4.289385 2.480026 0.000000 25 H 4.290431 4.948870 4.284639 2.462340 0.000000 26 O 3.623687 5.470020 6.036304 5.096642 3.037351 27 H 4.463586 6.234965 6.544243 5.256205 2.953235 28 H 2.330909 4.650762 5.850238 5.518260 3.782645 26 27 28 26 O 0.000000 27 H 0.974315 0.000000 28 H 2.042328 2.691446 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 -0.681675 1.270944 -0.884605 2 6 0 0.622242 1.417607 -0.078087 3 6 0 1.634313 0.333682 -0.053082 4 6 0 1.567772 -0.777253 -0.902456 5 6 0 2.553934 -1.754757 -0.856190 6 6 0 3.611561 -1.636956 0.040826 7 6 0 3.685667 -0.535223 0.892203 8 6 0 2.706406 0.444618 0.843301 9 1 0 2.755253 1.305195 1.497270 10 1 0 4.507890 -0.443330 1.591078 11 1 0 4.377959 -2.401801 0.076793 12 1 0 2.496783 -2.607967 -1.520522 13 1 0 0.755077 -0.886901 -1.606724 14 8 0 0.781462 2.459093 0.542341 15 6 0 -1.602358 0.216186 -0.285897 16 6 0 -1.962058 0.269899 1.063275 17 6 0 -2.837177 -0.668798 1.597041 18 6 0 -3.364040 -1.673794 0.788184 19 6 0 -3.013007 -1.731983 -0.556482 20 6 0 -2.136110 -0.790309 -1.089231 21 1 0 -1.871609 -0.836516 -2.140085 22 1 0 -3.423538 -2.506532 -1.193195 23 1 0 -4.045875 -2.405460 1.204716 24 1 0 -3.107142 -0.618130 2.645118 25 1 0 -1.562496 1.050707 1.700571 26 8 0 -1.322147 2.537251 -0.937216 27 1 0 -0.842047 3.098465 -0.301738 28 1 0 -0.427592 0.978329 -1.907082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8187178 0.3788766 0.3122623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9147578720 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.47D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 0.005852 0.003398 -0.002635 Ang= 0.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14165787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2167 328. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1880 822. Error on total polarization charges = 0.01781 SCF Done: E(RB3LYP) = -691.375381384 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000469807 0.000053494 -0.000258420 2 6 0.000357500 -0.000240432 0.000223716 3 6 -0.000209183 -0.000016114 0.000076416 4 6 -0.000002333 0.000065527 -0.000076415 5 6 0.000017562 -0.000003148 -0.000001184 6 6 -0.000027298 -0.000009121 -0.000010475 7 6 -0.000004094 -0.000011036 0.000023276 8 6 0.000028354 -0.000006911 -0.000016897 9 1 -0.000019182 -0.000004306 0.000007642 10 1 0.000014108 -0.000014607 0.000001956 11 1 -0.000007166 -0.000002028 0.000016016 12 1 -0.000004175 0.000001483 0.000010626 13 1 0.000034189 0.000070274 0.000105633 14 8 0.000107466 0.000155517 0.000288982 15 6 -0.000194632 -0.000099357 0.000029891 16 6 0.000105892 0.000068251 -0.000003659 17 6 0.000025461 0.000005485 0.000000440 18 6 0.000014510 -0.000014707 -0.000034485 19 6 0.000004172 -0.000019640 -0.000008579 20 6 -0.000048458 0.000094953 0.000034041 21 1 -0.000022427 -0.000064936 -0.000087830 22 1 -0.000003345 0.000032609 -0.000003303 23 1 -0.000003412 -0.000004889 0.000020018 24 1 -0.000012953 0.000001830 -0.000007572 25 1 -0.000029053 0.000022157 -0.000006781 26 8 0.000196763 -0.000120423 -0.000409248 27 1 0.000047777 0.000055642 0.000066858 28 1 0.000103764 0.000004434 0.000019336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469807 RMS 0.000112547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661535 RMS 0.000104705 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= -2.04D-05 DEPred=-2.79D-05 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.5101D-01 4.4189D-01 Trust test= 7.32D-01 RLast= 1.47D-01 DXMaxT set to 5.06D-01 ITU= 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00217 0.00830 0.01092 0.01486 0.01652 Eigenvalues --- 0.01832 0.02003 0.02089 0.02158 0.02168 Eigenvalues --- 0.02173 0.02181 0.02187 0.02189 0.02192 Eigenvalues --- 0.02196 0.02199 0.02202 0.02204 0.02209 Eigenvalues --- 0.02215 0.02228 0.03821 0.06091 0.06660 Eigenvalues --- 0.08646 0.15721 0.15882 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16026 Eigenvalues --- 0.16058 0.16184 0.18145 0.19503 0.21976 Eigenvalues --- 0.22001 0.22012 0.22029 0.23288 0.23549 Eigenvalues --- 0.23760 0.24825 0.25915 0.28858 0.30807 Eigenvalues --- 0.32503 0.34429 0.35034 0.35502 0.35519 Eigenvalues --- 0.35578 0.35584 0.35590 0.35592 0.35632 Eigenvalues --- 0.35653 0.35753 0.37200 0.41725 0.42228 Eigenvalues --- 0.42454 0.42674 0.42991 0.45556 0.46025 Eigenvalues --- 0.46198 0.46721 0.47032 0.47113 0.47205 Eigenvalues --- 0.47766 0.52471 0.94413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.58870895D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65795 0.46175 -0.02809 -0.09161 Iteration 1 RMS(Cart)= 0.01133054 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00006080 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91053 0.00066 0.00113 0.00025 0.00138 2.91191 R2 2.87749 -0.00005 0.00070 -0.00067 0.00002 2.87751 R3 2.68348 -0.00016 0.00062 -0.00081 -0.00020 2.68328 R4 2.06633 0.00005 0.00007 0.00004 0.00011 2.06644 R5 2.80279 -0.00010 0.00061 -0.00107 -0.00046 2.80233 R6 2.31055 0.00005 0.00013 -0.00012 0.00002 2.31057 R7 2.64564 0.00005 0.00009 -0.00010 -0.00000 2.64564 R8 2.64912 0.00002 0.00010 -0.00009 0.00000 2.64912 R9 2.62541 0.00002 -0.00005 0.00009 0.00003 2.62544 R10 2.04273 -0.00010 -0.00009 0.00010 0.00000 2.04274 R11 2.63011 0.00001 0.00004 -0.00001 0.00003 2.63014 R12 2.04630 -0.00001 -0.00001 -0.00001 -0.00002 2.04628 R13 2.63490 -0.00004 -0.00009 0.00008 -0.00001 2.63489 R14 2.04724 0.00000 0.00001 -0.00001 -0.00000 2.04723 R15 2.61946 -0.00002 -0.00001 -0.00003 -0.00003 2.61943 R16 2.04660 0.00000 0.00000 0.00000 0.00001 2.04661 R17 2.04462 0.00002 0.00001 0.00002 0.00003 2.04465 R18 2.64057 -0.00010 0.00018 -0.00026 -0.00008 2.64049 R19 2.63430 0.00002 0.00013 -0.00007 0.00006 2.63436 R20 2.62658 0.00002 0.00019 -0.00009 0.00009 2.62667 R21 2.04881 0.00001 -0.00017 0.00009 -0.00008 2.04873 R22 2.63334 0.00000 -0.00022 0.00015 -0.00007 2.63327 R23 2.04747 0.00000 -0.00003 0.00004 0.00001 2.04747 R24 2.62851 0.00000 0.00007 -0.00004 0.00003 2.62854 R25 2.04731 -0.00000 0.00002 -0.00003 -0.00001 2.04730 R26 2.63176 0.00001 -0.00028 0.00025 -0.00003 2.63173 R27 2.04743 0.00000 0.00001 0.00000 0.00001 2.04743 R28 2.04963 -0.00004 -0.00013 0.00006 -0.00007 2.04956 R29 1.84119 0.00003 -0.00009 0.00013 0.00004 1.84123 A1 1.95191 -0.00007 0.00242 -0.00177 0.00065 1.95256 A2 1.89265 0.00037 0.00070 0.00142 0.00212 1.89477 A3 1.89486 -0.00005 -0.00028 -0.00067 -0.00096 1.89390 A4 1.93859 -0.00027 -0.00197 0.00128 -0.00068 1.93791 A5 1.89948 0.00005 -0.00053 -0.00039 -0.00092 1.89856 A6 1.88472 -0.00003 -0.00041 0.00015 -0.00025 1.88447 A7 2.11405 0.00039 0.00157 -0.00149 0.00007 2.11412 A8 2.04549 0.00017 0.00008 0.00087 0.00095 2.04644 A9 2.12362 -0.00055 -0.00163 0.00063 -0.00101 2.12261 A10 2.13797 0.00021 0.00098 -0.00112 -0.00014 2.13783 A11 2.06553 -0.00018 -0.00070 0.00069 -0.00001 2.06552 A12 2.07954 -0.00003 -0.00028 0.00042 0.00015 2.07968 A13 2.09945 -0.00003 0.00002 -0.00016 -0.00014 2.09931 A14 2.10772 0.00006 0.00021 -0.00012 0.00010 2.10781 A15 2.07600 -0.00004 -0.00024 0.00028 0.00004 2.07604 A16 2.09591 0.00001 0.00016 -0.00016 0.00000 2.09591 A17 2.09034 -0.00000 -0.00013 0.00014 0.00001 2.09035 A18 2.09694 -0.00001 -0.00003 0.00002 -0.00002 2.09692 A19 2.09532 0.00002 -0.00010 0.00018 0.00009 2.09541 A20 2.09350 0.00001 0.00006 -0.00004 0.00002 2.09352 A21 2.09437 -0.00003 0.00004 -0.00014 -0.00011 2.09426 A22 2.09376 -0.00002 -0.00008 0.00001 -0.00007 2.09369 A23 2.09603 -0.00000 0.00005 -0.00005 -0.00000 2.09603 A24 2.09339 0.00002 0.00003 0.00004 0.00007 2.09346 A25 2.10238 0.00005 0.00027 -0.00030 -0.00003 2.10235 A26 2.07597 -0.00003 -0.00009 0.00009 0.00000 2.07597 A27 2.10484 -0.00002 -0.00018 0.00021 0.00003 2.10487 A28 2.10442 0.00003 0.00177 -0.00049 0.00128 2.10569 A29 2.10024 -0.00003 -0.00145 0.00038 -0.00107 2.09917 A30 2.07785 -0.00001 -0.00035 0.00014 -0.00021 2.07764 A31 2.10239 0.00002 0.00009 0.00003 0.00012 2.10250 A32 2.09482 -0.00003 0.00050 -0.00036 0.00014 2.09496 A33 2.08596 0.00001 -0.00059 0.00033 -0.00026 2.08570 A34 2.09695 0.00001 0.00003 0.00003 0.00006 2.09701 A35 2.09068 -0.00001 -0.00006 -0.00000 -0.00006 2.09061 A36 2.09556 -0.00000 0.00003 -0.00002 0.00001 2.09556 A37 2.08965 -0.00003 -0.00005 -0.00009 -0.00014 2.08951 A38 2.09653 -0.00000 0.00015 -0.00016 -0.00001 2.09652 A39 2.09700 0.00004 -0.00010 0.00025 0.00015 2.09715 A40 2.09489 0.00000 0.00003 0.00003 0.00006 2.09495 A41 2.09717 0.00003 -0.00010 0.00022 0.00013 2.09729 A42 2.09112 -0.00003 0.00007 -0.00025 -0.00018 2.09094 A43 2.10463 0.00001 0.00025 -0.00014 0.00012 2.10475 A44 2.08946 0.00007 -0.00036 0.00061 0.00025 2.08972 A45 2.08906 -0.00008 0.00011 -0.00048 -0.00037 2.08869 A46 1.84133 -0.00012 0.00007 -0.00074 -0.00067 1.84065 D1 1.19377 0.00010 0.00391 -0.00393 -0.00002 1.19375 D2 -1.94169 0.00005 0.00516 -0.00605 -0.00089 -1.94258 D3 -2.94589 -0.00003 0.00351 -0.00250 0.00101 -2.94487 D4 0.20184 -0.00008 0.00476 -0.00461 0.00014 0.20198 D5 -0.90229 0.00011 0.00326 -0.00190 0.00135 -0.90093 D6 2.24544 0.00006 0.00450 -0.00402 0.00048 2.24592 D7 0.92572 0.00003 -0.01356 -0.00050 -0.01406 0.91166 D8 -2.25570 0.00003 -0.01467 0.00053 -0.01414 -2.26984 D9 -1.19146 -0.00020 -0.01475 -0.00199 -0.01675 -1.20821 D10 1.91031 -0.00021 -0.01587 -0.00096 -0.01683 1.89348 D11 3.01907 -0.00004 -0.01275 -0.00270 -0.01545 3.00361 D12 -0.16235 -0.00004 -0.01387 -0.00167 -0.01554 -0.17789 D13 -0.18772 0.00008 -0.00343 0.00388 0.00044 -0.18728 D14 1.96385 0.00007 -0.00121 0.00346 0.00226 1.96610 D15 -2.23782 -0.00004 -0.00325 0.00382 0.00057 -2.23725 D16 0.17303 0.00012 0.00136 0.00598 0.00733 0.18036 D17 -2.98684 0.00009 0.00101 0.00606 0.00707 -2.97977 D18 -2.97497 0.00017 0.00006 0.00819 0.00825 -2.96672 D19 0.14834 0.00015 -0.00028 0.00827 0.00799 0.15633 D20 3.12194 -0.00001 -0.00022 0.00011 -0.00011 3.12183 D21 -0.01366 0.00003 0.00071 -0.00000 0.00070 -0.01296 D22 -0.00123 0.00002 0.00013 0.00002 0.00016 -0.00108 D23 -3.13684 0.00005 0.00105 -0.00009 0.00097 -3.13587 D24 -3.12823 -0.00001 0.00009 -0.00033 -0.00024 -3.12847 D25 0.01624 0.00001 0.00008 0.00013 0.00021 0.01645 D26 -0.00429 -0.00003 -0.00024 -0.00026 -0.00050 -0.00479 D27 3.14018 -0.00001 -0.00024 0.00019 -0.00004 3.14014 D28 0.00509 -0.00000 0.00006 0.00015 0.00021 0.00530 D29 -3.13615 0.00001 0.00016 0.00015 0.00031 -3.13583 D30 3.14080 -0.00003 -0.00085 0.00026 -0.00059 3.14021 D31 -0.00044 -0.00002 -0.00074 0.00026 -0.00048 -0.00092 D32 -0.00346 -0.00001 -0.00015 -0.00009 -0.00024 -0.00370 D33 3.13883 -0.00000 -0.00017 0.00008 -0.00009 3.13874 D34 3.13778 -0.00002 -0.00026 -0.00009 -0.00034 3.13744 D35 -0.00312 -0.00001 -0.00028 0.00008 -0.00020 -0.00332 D36 -0.00205 0.00000 0.00005 -0.00015 -0.00010 -0.00216 D37 3.14065 0.00000 0.00026 -0.00039 -0.00013 3.14052 D38 3.13884 -0.00001 0.00007 -0.00032 -0.00025 3.13859 D39 -0.00164 -0.00001 0.00028 -0.00055 -0.00027 -0.00191 D40 0.00594 0.00002 0.00015 0.00033 0.00047 0.00642 D41 -3.13858 0.00000 0.00015 -0.00014 0.00001 -3.13857 D42 -3.13676 0.00002 -0.00007 0.00056 0.00050 -3.13626 D43 0.00191 0.00000 -0.00006 0.00010 0.00003 0.00194 D44 3.10481 0.00001 -0.00092 0.00120 0.00029 3.10509 D45 -0.03083 0.00002 -0.00064 0.00149 0.00085 -0.02998 D46 0.00254 0.00002 0.00021 0.00018 0.00039 0.00292 D47 -3.13310 0.00002 0.00049 0.00046 0.00095 -3.13215 D48 -3.10503 -0.00001 0.00088 -0.00108 -0.00019 -3.10523 D49 0.02913 -0.00004 0.00062 -0.00163 -0.00101 0.02812 D50 -0.00267 -0.00001 -0.00016 -0.00008 -0.00024 -0.00291 D51 3.13150 -0.00004 -0.00043 -0.00063 -0.00106 3.13044 D52 0.00007 -0.00001 0.00002 -0.00011 -0.00009 -0.00002 D53 3.13943 0.00000 0.00005 0.00012 0.00017 3.13960 D54 3.13574 -0.00001 -0.00025 -0.00040 -0.00065 3.13509 D55 -0.00809 -0.00000 -0.00022 -0.00016 -0.00039 -0.00848 D56 -0.00258 -0.00001 -0.00030 -0.00007 -0.00036 -0.00294 D57 3.14124 -0.00000 0.00022 -0.00050 -0.00028 3.14097 D58 3.14126 -0.00001 -0.00033 -0.00030 -0.00062 3.14064 D59 0.00190 -0.00001 0.00019 -0.00073 -0.00054 0.00136 D60 0.00245 0.00001 0.00034 0.00017 0.00051 0.00296 D61 -3.13465 0.00002 0.00032 0.00001 0.00033 -3.13432 D62 -3.14137 0.00000 -0.00018 0.00060 0.00042 -3.14095 D63 0.00472 0.00001 -0.00020 0.00044 0.00025 0.00496 D64 0.00019 -0.00000 -0.00011 -0.00010 -0.00021 -0.00002 D65 -3.13398 0.00003 0.00016 0.00045 0.00061 -3.13337 D66 3.13730 -0.00001 -0.00009 0.00006 -0.00003 3.13727 D67 0.00313 0.00002 0.00017 0.00061 0.00079 0.00392 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.038067 0.001800 NO RMS Displacement 0.011332 0.001200 NO Predicted change in Energy=-7.916831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122939 -0.151233 0.120732 2 6 0 -0.001779 -0.125197 1.656658 3 6 0 1.316762 0.021186 2.319309 4 6 0 2.480067 0.352380 1.614279 5 6 0 3.687554 0.500812 2.285220 6 6 0 3.747609 0.314382 3.663178 7 6 0 2.594857 -0.017502 4.373920 8 6 0 1.387625 -0.159318 3.707687 9 1 0 0.486223 -0.413874 4.249319 10 1 0 2.641119 -0.163681 5.446029 11 1 0 4.690867 0.428084 4.183737 12 1 0 4.581163 0.762362 1.732403 13 1 0 2.454209 0.502729 0.544129 14 8 0 -1.034590 -0.235678 2.301710 15 6 0 0.487597 -1.412494 -0.475190 16 6 0 0.115393 -2.674639 -0.005224 17 6 0 0.642511 -3.824680 -0.581052 18 6 0 1.549075 -3.727433 -1.634820 19 6 0 1.921730 -2.474577 -2.110492 20 6 0 1.392348 -1.323663 -1.532022 21 1 0 1.681050 -0.349921 -1.912534 22 1 0 2.620882 -2.390704 -2.933915 23 1 0 1.960088 -4.624092 -2.082919 24 1 0 0.347652 -4.797735 -0.206694 25 1 0 -0.593775 -2.762630 0.810069 26 8 0 -1.494940 -0.036034 -0.226471 27 1 0 -1.984442 -0.147469 0.608573 28 1 0 0.401664 0.718809 -0.283727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540917 0.000000 3 C 2.633668 1.482931 0.000000 4 C 3.043016 2.527733 1.400013 0.000000 5 C 4.430578 3.794490 2.419061 1.389323 0.000000 6 C 5.267529 4.275192 2.793021 2.409584 1.391809 7 C 5.049149 3.760004 2.420010 2.786684 2.413566 8 C 3.892058 2.477565 1.401855 2.416118 2.783677 9 H 4.181541 2.653935 2.145696 3.392049 3.865599 10 H 5.999914 4.620144 3.400658 3.869699 3.395187 11 H 6.325848 5.358468 3.876370 3.390499 2.148557 12 H 5.055761 4.668710 3.398546 2.143978 1.082844 13 H 2.692327 2.768373 2.162622 1.080969 2.133668 14 O 2.365355 1.222700 2.365406 3.629213 4.779260 15 C 1.522714 2.537992 3.248413 3.383874 4.639001 16 C 2.537764 3.045527 3.756889 4.168611 5.299996 17 C 3.817411 4.371342 4.863887 5.063983 6.016451 18 C 4.320510 5.120067 5.453554 5.297949 6.149623 19 C 3.815358 4.838480 5.120347 4.709283 5.594047 20 C 2.530273 3.680705 4.080084 3.727125 4.813316 21 H 2.725440 3.952410 4.263675 3.683756 4.729793 22 H 4.677035 5.751890 5.925733 5.313230 6.061190 23 H 5.403846 6.170366 6.432114 6.221328 6.951936 24 H 4.681735 5.042499 5.526469 5.864027 6.740859 25 H 2.741581 2.832530 3.698323 4.449556 5.581747 26 O 1.419932 2.404923 3.793408 4.397716 5.784033 27 H 1.924369 2.242751 3.721963 4.603600 5.950038 28 H 1.093512 2.154114 2.846029 2.838390 4.176611 6 7 8 9 10 6 C 0.000000 7 C 1.394324 0.000000 8 C 2.407467 1.386141 0.000000 9 H 3.392722 2.149180 1.081984 0.000000 10 H 2.152074 1.083018 2.143152 2.477558 0.000000 11 H 1.083349 2.151273 3.388669 4.288616 2.478918 12 H 2.150207 3.395763 3.866513 4.948427 4.290961 13 H 3.381838 3.867521 3.403529 4.294365 4.950522 14 O 5.002558 4.185037 2.801736 2.477459 4.837640 15 C 5.543995 5.468128 4.458359 4.828896 6.423242 16 C 5.965267 5.690784 4.661665 4.832153 6.511556 17 C 6.692306 6.546603 5.690638 5.915277 7.329602 18 C 7.017022 7.138782 6.426500 6.836112 8.001957 19 C 6.666888 6.966916 6.284656 6.837717 7.934657 20 C 5.934690 6.167028 5.367520 5.922219 7.183188 21 H 5.983354 6.361214 5.631102 6.276953 7.423265 22 H 7.218632 7.683568 7.114133 7.750063 8.670843 23 H 7.784689 7.957032 7.334374 7.745673 8.777478 24 H 7.257365 6.991607 6.157827 6.252479 7.660791 25 H 6.037868 5.513995 4.370283 4.302498 6.221833 26 O 6.537315 6.155516 4.878728 4.909223 7.021435 27 H 6.511554 5.929984 4.579900 4.407969 6.693061 28 H 5.190084 5.200570 4.204119 4.673182 6.214826 11 12 13 14 15 11 H 0.000000 12 H 2.476452 0.000000 13 H 4.272582 2.450171 0.000000 14 O 6.063288 5.732091 3.975683 0.000000 15 C 6.539176 5.134273 2.928252 3.378332 0.000000 16 C 6.936083 5.897070 3.983406 3.548653 1.397288 17 C 7.561641 6.473485 4.824392 4.899379 2.419472 18 C 7.809916 6.378872 4.843693 5.862077 2.798289 19 C 7.463972 5.684910 4.024288 5.763681 2.420531 20 C 6.827792 5.017620 2.962036 4.665966 1.394044 21 H 6.843158 4.788882 2.712928 5.014739 2.149267 22 H 7.930409 5.963142 4.527309 6.739316 3.398989 23 H 8.500154 7.102155 5.781854 6.888486 3.881672 24 H 8.090030 7.252405 5.752933 5.386562 3.398753 25 H 7.034894 6.329001 4.474763 2.967288 2.155023 26 O 7.611147 6.433790 4.059541 2.577495 2.426305 27 H 7.594262 6.722942 4.486484 1.943377 2.980907 28 H 6.200002 4.640570 2.223731 3.107790 2.141611 16 17 18 19 20 16 C 0.000000 17 C 1.389973 0.000000 18 C 2.412344 1.393464 0.000000 19 C 2.781193 2.407980 1.390966 0.000000 20 C 2.405590 2.778793 2.411067 1.392651 0.000000 21 H 3.390196 3.863335 3.391479 2.147388 1.084579 22 H 3.864626 3.392080 2.150178 1.083455 2.147831 23 H 3.394125 2.151900 1.083384 2.150034 3.393914 24 H 2.145243 1.083476 2.151396 3.391051 3.862261 25 H 1.084142 2.142795 3.391185 3.865284 3.391269 26 O 3.099091 4.364432 4.987575 4.601050 3.420363 27 H 3.342550 4.673111 5.507694 5.297822 4.167527 28 H 3.416871 4.559573 4.786552 3.980626 2.590634 21 22 23 24 25 21 H 0.000000 22 H 2.468056 0.000000 23 H 4.286657 2.479691 0.000000 24 H 4.946805 4.289418 2.479984 0.000000 25 H 4.290520 4.948714 4.284465 2.462061 0.000000 26 O 3.609466 5.460286 6.036050 5.105814 3.053006 27 H 4.453403 6.228189 6.545502 5.265766 2.968774 28 H 2.330671 4.649462 5.849134 5.517346 3.782553 26 27 28 26 O 0.000000 27 H 0.974335 0.000000 28 H 2.042100 2.690751 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 -0.682353 1.273363 -0.879680 2 6 0 0.623556 1.417683 -0.074572 3 6 0 1.635149 0.333556 -0.053752 4 6 0 1.571412 -0.771013 -0.911599 5 6 0 2.557286 -1.748995 -0.868921 6 6 0 3.611515 -1.638097 0.032985 7 6 0 3.682771 -0.542708 0.892742 8 6 0 2.704065 0.437827 0.847216 9 1 0 2.750647 1.293591 1.507660 10 1 0 4.502314 -0.456335 1.595463 11 1 0 4.377639 -2.403340 0.066195 12 1 0 2.502626 -2.597130 -1.539913 13 1 0 0.761669 -0.874930 -1.620127 14 8 0 0.785632 2.457637 0.547701 15 6 0 -1.603112 0.217671 -0.282707 16 6 0 -1.948733 0.257008 1.070590 17 6 0 -2.823775 -0.683128 1.602071 18 6 0 -3.364806 -1.675239 0.786753 19 6 0 -3.028263 -1.718771 -0.562183 20 6 0 -2.151316 -0.775814 -1.092534 21 1 0 -1.898875 -0.810533 -2.146754 22 1 0 -3.449959 -2.482931 -1.204138 23 1 0 -4.046340 -2.408131 1.201605 24 1 0 -3.082771 -0.643426 2.653387 25 1 0 -1.538727 1.027979 1.713133 26 8 0 -1.323945 2.539038 -0.930994 27 1 0 -0.842984 3.100003 -0.295916 28 1 0 -0.429098 0.981734 -1.902706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8186134 0.3783802 0.3123356 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7537529661 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.48D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002366 -0.000676 0.000317 Ang= -0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14191875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.35D-14 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 5.62D-15 for 2156 2149. Iteration 1 A^-1*A deviation from unit magnitude is 1.35D-14 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2153 1071. Error on total polarization charges = 0.01780 SCF Done: E(RB3LYP) = -691.375389289 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000057600 0.000004243 -0.000161611 2 6 0.000003042 -0.000140390 -0.000010822 3 6 -0.000025926 -0.000009637 -0.000012741 4 6 0.000032149 0.000029587 -0.000021730 5 6 0.000014586 0.000003646 0.000009109 6 6 -0.000007075 0.000002435 -0.000012922 7 6 -0.000001932 -0.000001631 0.000003474 8 6 0.000019973 -0.000032431 -0.000016443 9 1 -0.000009402 -0.000001737 0.000000095 10 1 0.000010239 -0.000010150 0.000000104 11 1 0.000000187 -0.000005826 0.000007812 12 1 0.000002706 0.000002596 0.000008792 13 1 -0.000000356 0.000010476 0.000042031 14 8 -0.000033064 0.000105450 -0.000060756 15 6 -0.000048783 -0.000035369 0.000120632 16 6 0.000037752 0.000044683 -0.000038255 17 6 -0.000008699 0.000002649 -0.000001754 18 6 0.000004986 0.000009247 -0.000030149 19 6 0.000005038 -0.000024594 -0.000015440 20 6 -0.000016351 0.000065577 -0.000020487 21 1 0.000028308 -0.000007251 0.000002518 22 1 0.000001362 0.000015179 -0.000000663 23 1 -0.000001282 -0.000003048 0.000011305 24 1 -0.000003617 0.000004551 0.000002270 25 1 -0.000022505 0.000020153 0.000052749 26 8 0.000074974 -0.000118210 0.000123855 27 1 -0.000058826 0.000045979 -0.000002798 28 1 0.000060113 0.000023822 0.000021826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161611 RMS 0.000042721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108660 RMS 0.000029690 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= -7.91D-06 DEPred=-7.92D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.5101D-01 1.2414D-01 Trust test= 9.99D-01 RLast= 4.14D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00222 0.00578 0.01045 0.01506 0.01632 Eigenvalues --- 0.01817 0.02049 0.02121 0.02152 0.02165 Eigenvalues --- 0.02176 0.02181 0.02186 0.02189 0.02194 Eigenvalues --- 0.02195 0.02199 0.02202 0.02204 0.02210 Eigenvalues --- 0.02217 0.02229 0.03805 0.06166 0.06855 Eigenvalues --- 0.08635 0.15702 0.15871 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16072 0.16331 0.18067 0.19883 0.21978 Eigenvalues --- 0.22000 0.22013 0.22022 0.23402 0.23526 Eigenvalues --- 0.23782 0.24840 0.26088 0.30101 0.32035 Eigenvalues --- 0.34098 0.34455 0.35125 0.35487 0.35578 Eigenvalues --- 0.35582 0.35589 0.35592 0.35630 0.35643 Eigenvalues --- 0.35676 0.35756 0.37338 0.41693 0.42218 Eigenvalues --- 0.42430 0.42572 0.43048 0.45552 0.46069 Eigenvalues --- 0.46199 0.46719 0.47034 0.47092 0.47203 Eigenvalues --- 0.47772 0.52459 0.94422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-3.56080433D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09526 -0.82252 -0.24763 -0.05622 0.03112 Iteration 1 RMS(Cart)= 0.00880058 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00004033 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 2.91191 -0.00008 0.00118 -0.00117 0.00001 2.91193 R2 2.87751 -0.00011 -0.00033 -0.00007 -0.00040 2.87712 R3 2.68328 -0.00005 -0.00090 0.00042 -0.00048 2.68281 R4 2.06644 0.00004 0.00006 0.00013 0.00019 2.06663 R5 2.80233 0.00003 -0.00104 0.00087 -0.00017 2.80216 R6 2.31057 -0.00001 -0.00004 0.00002 -0.00003 2.31054 R7 2.64564 0.00004 -0.00018 0.00020 0.00002 2.64567 R8 2.64912 -0.00000 -0.00004 0.00003 -0.00001 2.64911 R9 2.62544 0.00002 0.00008 -0.00002 0.00006 2.62550 R10 2.04274 -0.00004 0.00013 -0.00018 -0.00006 2.04268 R11 2.63014 -0.00001 0.00001 -0.00004 -0.00003 2.63010 R12 2.04628 -0.00000 -0.00001 0.00001 -0.00001 2.04627 R13 2.63489 -0.00001 0.00008 -0.00008 0.00000 2.63489 R14 2.04723 0.00000 -0.00001 0.00002 0.00001 2.04724 R15 2.61943 0.00001 -0.00004 0.00005 0.00001 2.61944 R16 2.04661 0.00000 0.00000 -0.00000 0.00000 2.04661 R17 2.04465 0.00001 0.00001 0.00002 0.00003 2.04468 R18 2.64049 -0.00007 -0.00001 -0.00005 -0.00006 2.64043 R19 2.63436 0.00003 -0.00029 0.00020 -0.00009 2.63428 R20 2.62667 -0.00000 -0.00022 0.00010 -0.00012 2.62655 R21 2.04873 0.00005 -0.00002 0.00017 0.00015 2.04888 R22 2.63327 0.00003 0.00025 -0.00007 0.00018 2.63344 R23 2.04747 -0.00000 0.00002 -0.00002 0.00000 2.04747 R24 2.62854 0.00001 -0.00019 0.00010 -0.00009 2.62845 R25 2.04730 -0.00000 -0.00002 0.00001 -0.00001 2.04729 R26 2.63173 0.00002 0.00031 -0.00013 0.00018 2.63191 R27 2.04743 0.00000 0.00001 0.00001 0.00001 2.04744 R28 2.04956 -0.00000 0.00002 -0.00003 -0.00001 2.04955 R29 1.84123 0.00002 0.00015 -0.00003 0.00012 1.84135 A1 1.95256 -0.00004 -0.00131 0.00056 -0.00075 1.95181 A2 1.89477 -0.00006 0.00176 -0.00221 -0.00045 1.89432 A3 1.89390 0.00003 -0.00077 0.00060 -0.00017 1.89373 A4 1.93791 0.00003 0.00092 -0.00066 0.00026 1.93817 A5 1.89856 -0.00000 -0.00086 0.00080 -0.00006 1.89850 A6 1.88447 0.00005 0.00027 0.00096 0.00123 1.88570 A7 2.11412 0.00007 -0.00094 0.00097 0.00003 2.11415 A8 2.04644 -0.00011 0.00095 -0.00128 -0.00034 2.04610 A9 2.12261 0.00004 -0.00001 0.00031 0.00030 2.12292 A10 2.13783 0.00006 -0.00104 0.00089 -0.00014 2.13769 A11 2.06552 -0.00003 0.00059 -0.00048 0.00011 2.06564 A12 2.07968 -0.00003 0.00044 -0.00042 0.00002 2.07970 A13 2.09931 0.00001 -0.00020 0.00020 -0.00000 2.09931 A14 2.10781 -0.00000 -0.00009 -0.00004 -0.00013 2.10768 A15 2.07604 -0.00001 0.00029 -0.00017 0.00013 2.07617 A16 2.09591 -0.00000 -0.00010 0.00005 -0.00004 2.09587 A17 2.09035 0.00001 0.00007 0.00000 0.00007 2.09042 A18 2.09692 -0.00001 0.00003 -0.00006 -0.00003 2.09690 A19 2.09541 0.00000 0.00015 -0.00012 0.00004 2.09545 A20 2.09352 0.00000 -0.00003 0.00007 0.00004 2.09355 A21 2.09426 -0.00001 -0.00012 0.00005 -0.00008 2.09419 A22 2.09369 0.00000 -0.00001 0.00002 0.00001 2.09370 A23 2.09603 -0.00001 -0.00000 -0.00008 -0.00008 2.09595 A24 2.09346 0.00001 0.00002 0.00006 0.00007 2.09353 A25 2.10235 0.00001 -0.00028 0.00025 -0.00003 2.10231 A26 2.07597 -0.00001 0.00013 -0.00014 -0.00002 2.07595 A27 2.10487 -0.00000 0.00016 -0.00011 0.00005 2.10491 A28 2.10569 -0.00002 -0.00050 0.00028 -0.00023 2.10547 A29 2.09917 -0.00001 0.00055 -0.00043 0.00012 2.09929 A30 2.07764 0.00004 0.00001 0.00009 0.00010 2.07775 A31 2.10250 -0.00001 0.00005 -0.00008 -0.00003 2.10248 A32 2.09496 -0.00002 -0.00027 0.00010 -0.00018 2.09479 A33 2.08570 0.00003 0.00022 -0.00002 0.00020 2.08590 A34 2.09701 0.00000 0.00005 -0.00003 0.00002 2.09703 A35 2.09061 -0.00001 0.00001 -0.00003 -0.00002 2.09059 A36 2.09556 0.00000 -0.00006 0.00006 -0.00000 2.09556 A37 2.08951 0.00000 -0.00015 0.00012 -0.00003 2.08949 A38 2.09652 -0.00001 -0.00009 -0.00003 -0.00012 2.09640 A39 2.09715 0.00001 0.00024 -0.00009 0.00014 2.09730 A40 2.09495 -0.00001 0.00005 -0.00006 -0.00001 2.09494 A41 2.09729 0.00002 0.00025 -0.00005 0.00020 2.09749 A42 2.09094 -0.00001 -0.00030 0.00011 -0.00019 2.09075 A43 2.10475 -0.00002 -0.00002 -0.00004 -0.00006 2.10469 A44 2.08972 0.00003 0.00065 -0.00029 0.00036 2.09007 A45 2.08869 -0.00001 -0.00064 0.00034 -0.00030 2.08839 A46 1.84065 0.00011 -0.00089 0.00159 0.00071 1.84136 D1 1.19375 0.00000 -0.00133 -0.00168 -0.00301 1.19074 D2 -1.94258 -0.00002 -0.00156 -0.00091 -0.00247 -1.94505 D3 -2.94487 -0.00003 0.00019 -0.00368 -0.00349 -2.94836 D4 0.20198 -0.00005 -0.00004 -0.00291 -0.00294 0.19904 D5 -0.90093 0.00001 0.00106 -0.00342 -0.00236 -0.90330 D6 2.24592 -0.00001 0.00083 -0.00265 -0.00182 2.24410 D7 0.91166 -0.00004 0.00209 -0.00030 0.00179 0.91345 D8 -2.26984 -0.00004 0.00365 -0.00198 0.00167 -2.26817 D9 -1.20821 0.00005 0.00008 0.00261 0.00270 -1.20551 D10 1.89348 0.00004 0.00164 0.00094 0.00258 1.89606 D11 3.00361 -0.00003 -0.00026 0.00133 0.00107 3.00468 D12 -0.17789 -0.00004 0.00130 -0.00035 0.00095 -0.17694 D13 -0.18728 0.00006 0.00429 0.00059 0.00488 -0.18240 D14 1.96610 -0.00002 0.00445 -0.00064 0.00381 1.96992 D15 -2.23725 0.00003 0.00410 0.00055 0.00466 -2.23259 D16 0.18036 0.00005 0.00982 0.00295 0.01277 0.19314 D17 -2.97977 0.00005 0.00970 0.00281 0.01251 -2.96726 D18 -2.96672 0.00007 0.01006 0.00215 0.01221 -2.95452 D19 0.15633 0.00007 0.00994 0.00200 0.01194 0.16827 D20 3.12183 -0.00001 -0.00028 -0.00043 -0.00071 3.12112 D21 -0.01296 0.00001 0.00022 0.00020 0.00042 -0.01254 D22 -0.00108 -0.00000 -0.00015 -0.00029 -0.00044 -0.00152 D23 -3.13587 0.00001 0.00034 0.00034 0.00069 -3.13518 D24 -3.12847 -0.00000 -0.00013 0.00019 0.00005 -3.12842 D25 0.01645 0.00000 0.00039 0.00003 0.00042 0.01688 D26 -0.00479 -0.00000 -0.00027 0.00006 -0.00020 -0.00499 D27 3.14014 0.00000 0.00026 -0.00009 0.00017 3.14031 D28 0.00530 0.00001 0.00036 0.00034 0.00070 0.00600 D29 -3.13583 0.00001 0.00038 0.00027 0.00065 -3.13518 D30 3.14021 -0.00001 -0.00013 -0.00028 -0.00041 3.13981 D31 -0.00092 -0.00001 -0.00011 -0.00034 -0.00046 -0.00138 D32 -0.00370 -0.00000 -0.00015 -0.00017 -0.00032 -0.00402 D33 3.13874 -0.00000 -0.00008 -0.00032 -0.00039 3.13834 D34 3.13744 -0.00000 -0.00017 -0.00010 -0.00027 3.13717 D35 -0.00332 -0.00000 -0.00009 -0.00025 -0.00034 -0.00366 D36 -0.00216 -0.00000 -0.00027 -0.00005 -0.00032 -0.00248 D37 3.14052 -0.00000 -0.00038 0.00007 -0.00031 3.14021 D38 3.13859 -0.00000 -0.00034 0.00010 -0.00025 3.13835 D39 -0.00191 -0.00000 -0.00045 0.00021 -0.00024 -0.00215 D40 0.00642 0.00001 0.00048 0.00010 0.00058 0.00700 D41 -3.13857 0.00000 -0.00006 0.00026 0.00020 -3.13836 D42 -3.13626 0.00001 0.00059 -0.00001 0.00057 -3.13569 D43 0.00194 0.00000 0.00005 0.00015 0.00020 0.00214 D44 3.10509 -0.00001 0.00203 -0.00228 -0.00025 3.10484 D45 -0.02998 -0.00001 0.00273 -0.00282 -0.00009 -0.03007 D46 0.00292 -0.00001 0.00047 -0.00061 -0.00014 0.00279 D47 -3.13215 -0.00001 0.00118 -0.00115 0.00002 -3.13213 D48 -3.10523 0.00001 -0.00193 0.00216 0.00022 -3.10500 D49 0.02812 0.00001 -0.00317 0.00343 0.00025 0.02837 D50 -0.00291 0.00001 -0.00041 0.00051 0.00010 -0.00281 D51 3.13044 0.00001 -0.00166 0.00179 0.00013 3.13057 D52 -0.00002 0.00000 -0.00001 0.00018 0.00016 0.00014 D53 3.13960 -0.00000 0.00029 -0.00026 0.00003 3.13962 D54 3.13509 0.00001 -0.00072 0.00072 -0.00000 3.13509 D55 -0.00848 0.00000 -0.00041 0.00028 -0.00014 -0.00861 D56 -0.00294 0.00000 -0.00050 0.00036 -0.00014 -0.00308 D57 3.14097 -0.00001 -0.00053 -0.00002 -0.00054 3.14043 D58 3.14064 0.00001 -0.00081 0.00080 -0.00001 3.14063 D59 0.00136 -0.00000 -0.00083 0.00043 -0.00041 0.00095 D60 0.00296 -0.00000 0.00056 -0.00045 0.00011 0.00306 D61 -3.13432 -0.00001 0.00054 -0.00066 -0.00012 -3.13443 D62 -3.14095 0.00001 0.00058 -0.00008 0.00050 -3.14045 D63 0.00496 0.00000 0.00057 -0.00029 0.00028 0.00524 D64 -0.00002 -0.00000 -0.00010 0.00002 -0.00009 -0.00011 D65 -3.13337 -0.00001 0.00114 -0.00126 -0.00012 -3.13349 D66 3.13727 0.00000 -0.00008 0.00022 0.00014 3.13741 D67 0.00392 -0.00000 0.00116 -0.00105 0.00011 0.00402 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.043797 0.001800 NO RMS Displacement 0.008800 0.001200 NO Predicted change in Energy=-1.629569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123449 -0.149700 0.118082 2 6 0 -0.002403 -0.120903 1.653975 3 6 0 1.316363 0.023116 2.316496 4 6 0 2.477824 0.364281 1.613157 5 6 0 3.685566 0.510825 2.284117 6 6 0 3.747830 0.311742 3.660188 7 6 0 2.597028 -0.030572 4.369144 8 6 0 1.389391 -0.169797 3.703088 9 1 0 0.489411 -0.432191 4.243370 10 1 0 2.645196 -0.186857 5.439745 11 1 0 4.691310 0.423623 4.180751 12 1 0 4.577631 0.780719 1.732824 13 1 0 2.449976 0.524865 0.544576 14 8 0 -1.035737 -0.227801 2.298767 15 6 0 0.487579 -1.412080 -0.474424 16 6 0 0.113741 -2.673085 -0.002793 17 6 0 0.641040 -3.824454 -0.575638 18 6 0 1.549643 -3.729724 -1.628003 19 6 0 1.923921 -2.478015 -2.105275 20 6 0 1.394250 -1.325644 -1.529748 21 1 0 1.684509 -0.352916 -1.911655 22 1 0 2.624695 -2.395866 -2.927499 23 1 0 1.961114 -4.627530 -2.073364 24 1 0 0.344881 -4.796628 -0.200021 25 1 0 -0.597032 -2.758930 0.811436 26 8 0 -1.495415 -0.036023 -0.228726 27 1 0 -1.984950 -0.141761 0.607116 28 1 0 0.401667 0.719501 -0.287792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540925 0.000000 3 C 2.633619 1.482842 0.000000 4 C 3.044019 2.527568 1.400026 0.000000 5 C 4.431320 3.794375 2.419098 1.389353 0.000000 6 C 5.267470 4.275081 2.792999 2.409566 1.391791 7 C 5.048437 3.759966 2.419990 2.786680 2.413580 8 C 3.891190 2.477569 1.401851 2.416141 2.783729 9 H 4.180119 2.654006 2.145692 3.392075 3.865664 10 H 5.998906 4.620193 3.400672 3.869695 3.395161 11 H 6.325810 5.358362 3.876354 3.390512 2.148568 12 H 5.056997 4.668603 3.398603 2.144045 1.082841 13 H 2.694337 2.768023 2.162529 1.080939 2.133748 14 O 2.365112 1.222687 2.365512 3.628462 4.778754 15 C 1.522505 2.537184 3.245906 3.387408 4.640499 16 C 2.537388 3.044996 3.754317 4.174419 5.303317 17 C 3.817002 4.370524 4.860483 5.070513 6.020131 18 C 4.320257 5.118967 5.449523 5.303538 6.152163 19 C 3.815244 4.837216 5.116331 4.712981 5.594937 20 C 2.530138 3.679421 4.076618 3.729321 4.813347 21 H 2.725773 3.951357 4.260773 3.683479 4.728084 22 H 4.676871 5.750392 5.921376 5.315782 6.060960 23 H 5.403591 6.169128 6.427681 6.227006 6.954428 24 H 4.681288 5.041856 5.523275 5.871290 6.745382 25 H 2.741004 2.832427 3.696764 4.455552 5.585762 26 O 1.419680 2.404340 3.793119 4.397660 5.784116 27 H 1.924683 2.242062 3.721267 4.602668 5.949198 28 H 1.093614 2.154069 2.846742 2.837291 4.176393 6 7 8 9 10 6 C 0.000000 7 C 1.394325 0.000000 8 C 2.407479 1.386146 0.000000 9 H 3.392761 2.149225 1.081997 0.000000 10 H 2.152028 1.083019 2.143202 2.477683 0.000000 11 H 1.083355 2.151233 3.388654 4.288623 2.478776 12 H 2.150172 3.395757 3.866561 4.948488 4.290894 13 H 3.381846 3.867488 3.403469 4.294281 4.950489 14 O 5.002708 4.185970 2.802986 2.479785 4.839079 15 C 5.540380 5.460632 4.450634 4.818482 6.413570 16 C 5.960975 5.680090 4.650515 4.815873 6.496985 17 C 6.685991 6.532250 5.676623 5.895190 7.309827 18 C 7.009311 7.123659 6.412433 6.816952 7.981554 19 C 6.659576 6.954218 6.273012 6.822646 7.918141 20 C 5.929233 6.157988 5.358972 5.911504 7.171857 21 H 5.978670 6.354922 5.625475 6.270476 7.415765 22 H 7.210422 7.670488 7.102538 7.735426 8.653953 23 H 7.775756 7.939920 7.318856 7.724500 8.754105 24 H 7.250981 6.976011 6.142706 6.230002 7.638612 25 H 6.035084 5.504838 4.360177 4.286285 6.208772 26 O 6.537294 6.155366 4.878439 4.908780 7.021323 27 H 6.510889 5.929565 4.579520 4.407852 6.692876 28 H 5.191302 5.202815 4.206373 4.676058 6.217684 11 12 13 14 15 11 H 0.000000 12 H 2.476446 0.000000 13 H 4.272656 2.450369 0.000000 14 O 6.063438 5.731257 3.974153 0.000000 15 C 6.535427 5.138953 2.939578 3.378402 0.000000 16 C 6.931506 5.904866 3.998061 3.549351 1.397256 17 C 7.554738 6.483314 4.841870 4.899969 2.419369 18 C 7.801409 6.388112 4.861299 5.862353 2.798250 19 C 7.456008 5.691443 4.039273 5.763560 2.420531 20 C 6.822048 5.021460 2.973510 4.665579 1.393999 21 H 6.838221 4.789312 2.718365 5.014284 2.149442 22 H 7.921340 5.968523 4.540539 6.738926 3.398923 23 H 8.490115 7.112129 5.799980 6.888706 3.881628 24 H 8.082922 7.263530 5.770974 5.387414 3.398651 25 H 7.031890 6.336813 4.487625 2.968372 2.154953 26 O 7.611197 6.434022 4.059397 2.576102 2.426142 27 H 7.593614 6.722027 4.485184 1.941672 2.982757 28 H 6.201327 4.639538 2.219525 3.107056 2.141459 16 17 18 19 20 16 C 0.000000 17 C 1.389909 0.000000 18 C 2.412386 1.393558 0.000000 19 C 2.781228 2.408001 1.390916 0.000000 20 C 2.405596 2.778795 2.411100 1.392745 0.000000 21 H 3.390317 3.863334 3.391384 2.147290 1.084575 22 H 3.864666 3.392197 2.150257 1.083460 2.147807 23 H 3.394099 2.151909 1.083379 2.150073 3.394010 24 H 2.145172 1.083476 2.151480 3.391065 3.862263 25 H 1.084222 2.142927 3.391388 3.865400 3.391262 26 O 3.097503 4.363141 4.987362 4.601806 3.421396 27 H 3.344263 4.675143 5.510226 5.300417 4.169744 28 H 3.416689 4.559351 4.786399 3.980529 2.590424 21 22 23 24 25 21 H 0.000000 22 H 2.467698 0.000000 23 H 4.286605 2.479961 0.000000 24 H 4.946804 4.289562 2.479963 0.000000 25 H 4.290636 4.948836 4.284606 2.462206 0.000000 26 O 3.611730 5.461460 6.035911 5.104006 3.050123 27 H 4.455752 6.230836 6.548169 5.267578 2.969451 28 H 2.330814 4.649238 5.849007 5.517119 3.782219 26 27 28 26 O 0.000000 27 H 0.974400 0.000000 28 H 2.042848 2.690459 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 -0.684355 1.275207 -0.879245 2 6 0 0.622050 1.419771 -0.074972 3 6 0 1.633484 0.335618 -0.054176 4 6 0 1.577229 -0.761822 -0.921662 5 6 0 2.563187 -1.739767 -0.879079 6 6 0 3.609504 -1.636340 0.032846 7 6 0 3.673016 -0.548334 0.902532 8 6 0 2.694684 0.432565 0.856672 9 1 0 2.735383 1.282778 1.524654 10 1 0 4.486297 -0.468042 1.613206 11 1 0 4.375523 -2.401687 0.066249 12 1 0 2.514764 -2.582033 -1.557893 13 1 0 0.773856 -0.859507 -1.638237 14 8 0 0.783993 2.459903 0.547011 15 6 0 -1.602176 0.216904 -0.282903 16 6 0 -1.947509 0.254732 1.070477 17 6 0 -2.820222 -0.687653 1.601635 18 6 0 -3.359094 -1.680742 0.785917 19 6 0 -3.022793 -1.722765 -0.563077 20 6 0 -2.148114 -0.777414 -1.093160 21 1 0 -1.895950 -0.811295 -2.147469 22 1 0 -3.442596 -2.487612 -1.205463 23 1 0 -4.038436 -2.415652 1.200780 24 1 0 -3.079044 -0.649091 2.653036 25 1 0 -1.539079 1.026513 1.713187 26 8 0 -1.327549 2.539943 -0.926518 27 1 0 -0.844217 3.101730 -0.293872 28 1 0 -0.431400 0.985370 -1.902963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8171275 0.3788812 0.3128110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8589011147 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.49D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000967 0.000251 -0.000498 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14113683. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1064. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1775 521. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 2012 348. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -691.375392113 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000009606 0.000010814 0.000072560 2 6 -0.000056885 -0.000067887 -0.000067393 3 6 0.000017752 -0.000014068 0.000025553 4 6 0.000020647 0.000025949 0.000007827 5 6 -0.000010256 -0.000007772 -0.000004462 6 6 -0.000003688 -0.000004474 0.000006565 7 6 0.000004862 0.000001626 0.000003105 8 6 -0.000002965 -0.000018312 -0.000025672 9 1 -0.000007838 -0.000002818 0.000005698 10 1 0.000000757 -0.000008308 -0.000000059 11 1 -0.000001289 -0.000003401 0.000001565 12 1 -0.000000024 0.000001595 0.000001334 13 1 -0.000005506 -0.000001627 0.000002680 14 8 0.000029793 0.000071686 0.000075254 15 6 -0.000042803 -0.000022762 0.000016361 16 6 -0.000016732 0.000032898 -0.000014468 17 6 0.000036594 -0.000023960 -0.000023344 18 6 -0.000024504 -0.000010137 0.000030459 19 6 0.000010479 0.000038693 0.000017581 20 6 0.000028827 -0.000009063 -0.000059127 21 1 0.000003033 0.000009310 0.000021579 22 1 -0.000002689 -0.000005018 -0.000001062 23 1 -0.000011733 -0.000000413 -0.000011507 24 1 0.000001946 0.000000789 -0.000001106 25 1 0.000010530 0.000005757 0.000007186 26 8 0.000004497 -0.000033203 -0.000072170 27 1 0.000052593 0.000022958 -0.000008665 28 1 -0.000025794 0.000011149 -0.000006273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075254 RMS 0.000026639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122168 RMS 0.000019794 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= -2.82D-06 DEPred=-1.63D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.5101D-01 8.2053D-02 Trust test= 1.73D+00 RLast= 2.74D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00166 0.00323 0.01125 0.01514 0.01667 Eigenvalues --- 0.01841 0.02044 0.02128 0.02157 0.02165 Eigenvalues --- 0.02180 0.02185 0.02187 0.02192 0.02195 Eigenvalues --- 0.02197 0.02201 0.02203 0.02209 0.02216 Eigenvalues --- 0.02227 0.02275 0.03787 0.06213 0.06909 Eigenvalues --- 0.08626 0.15687 0.15968 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16049 Eigenvalues --- 0.16123 0.16585 0.18143 0.19966 0.21976 Eigenvalues --- 0.22000 0.22016 0.22040 0.23380 0.23518 Eigenvalues --- 0.23771 0.24989 0.26395 0.30719 0.32890 Eigenvalues --- 0.33187 0.34438 0.35428 0.35492 0.35579 Eigenvalues --- 0.35584 0.35589 0.35592 0.35632 0.35650 Eigenvalues --- 0.35717 0.35760 0.38540 0.41835 0.42282 Eigenvalues --- 0.42430 0.42704 0.43242 0.45561 0.46110 Eigenvalues --- 0.46216 0.46730 0.47035 0.47145 0.47367 Eigenvalues --- 0.47783 0.52625 0.94425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-2.54523575D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96448 -0.57940 -0.21012 -0.24244 0.03035 RFO-DIIS coefs: 0.03713 Iteration 1 RMS(Cart)= 0.01008244 RMS(Int)= 0.00002879 Iteration 2 RMS(Cart)= 0.00005153 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91193 0.00002 0.00004 0.00028 0.00032 2.91225 R2 2.87712 -0.00000 -0.00062 0.00049 -0.00013 2.87699 R3 2.68281 -0.00004 -0.00086 0.00021 -0.00065 2.68216 R4 2.06663 -0.00000 0.00019 -0.00005 0.00014 2.06677 R5 2.80216 0.00002 -0.00060 0.00047 -0.00012 2.80204 R6 2.31054 0.00001 -0.00009 0.00007 -0.00001 2.31053 R7 2.64567 0.00000 -0.00001 -0.00000 -0.00001 2.64565 R8 2.64911 -0.00002 -0.00005 -0.00001 -0.00006 2.64905 R9 2.62550 -0.00001 0.00010 -0.00010 -0.00000 2.62549 R10 2.04268 -0.00000 -0.00003 0.00000 -0.00003 2.04265 R11 2.63010 0.00000 -0.00004 0.00003 -0.00001 2.63009 R12 2.04627 0.00000 -0.00001 0.00001 -0.00000 2.04627 R13 2.63489 -0.00000 0.00004 -0.00003 0.00000 2.63490 R14 2.04724 -0.00000 0.00000 -0.00000 0.00000 2.04724 R15 2.61944 0.00001 -0.00000 0.00002 0.00002 2.61946 R16 2.04661 -0.00000 0.00000 -0.00000 -0.00000 2.04661 R17 2.04468 0.00001 0.00003 0.00002 0.00005 2.04473 R18 2.64043 -0.00002 -0.00014 0.00012 -0.00001 2.64042 R19 2.63428 0.00003 -0.00014 0.00009 -0.00004 2.63423 R20 2.62655 0.00003 -0.00018 0.00011 -0.00006 2.62648 R21 2.04888 -0.00000 0.00017 -0.00012 0.00005 2.04893 R22 2.63344 -0.00003 0.00025 -0.00017 0.00008 2.63352 R23 2.04747 -0.00000 0.00002 -0.00002 0.00000 2.04747 R24 2.62845 0.00002 -0.00012 0.00006 -0.00007 2.62838 R25 2.04729 0.00000 -0.00002 0.00002 -0.00000 2.04729 R26 2.63191 -0.00002 0.00030 -0.00019 0.00011 2.63202 R27 2.04744 -0.00000 0.00001 -0.00001 -0.00000 2.04744 R28 2.04955 0.00000 0.00003 -0.00003 0.00000 2.04955 R29 1.84135 -0.00004 0.00018 -0.00017 0.00001 1.84136 A1 1.95181 -0.00003 -0.00150 0.00118 -0.00031 1.95150 A2 1.89432 0.00008 -0.00009 0.00052 0.00043 1.89475 A3 1.89373 -0.00000 -0.00039 0.00009 -0.00030 1.89343 A4 1.93817 -0.00004 0.00085 -0.00081 0.00004 1.93821 A5 1.89850 0.00001 -0.00010 -0.00012 -0.00022 1.89828 A6 1.88570 -0.00002 0.00129 -0.00091 0.00038 1.88608 A7 2.11415 -0.00005 -0.00053 0.00029 -0.00024 2.11391 A8 2.04610 0.00012 -0.00012 0.00062 0.00050 2.04661 A9 2.12292 -0.00007 0.00064 -0.00091 -0.00027 2.12265 A10 2.13769 0.00000 -0.00058 0.00039 -0.00019 2.13750 A11 2.06564 -0.00001 0.00038 -0.00030 0.00009 2.06572 A12 2.07970 0.00000 0.00019 -0.00009 0.00009 2.07980 A13 2.09931 -0.00000 -0.00006 0.00003 -0.00003 2.09928 A14 2.10768 -0.00001 -0.00017 -0.00001 -0.00018 2.10750 A15 2.07617 0.00001 0.00022 -0.00002 0.00020 2.07637 A16 2.09587 -0.00000 -0.00011 0.00007 -0.00004 2.09583 A17 2.09042 -0.00000 0.00013 -0.00010 0.00003 2.09045 A18 2.09690 0.00000 -0.00002 0.00003 0.00001 2.09691 A19 2.09545 0.00000 0.00011 -0.00007 0.00004 2.09549 A20 2.09355 -0.00000 0.00002 -0.00000 0.00001 2.09357 A21 2.09419 -0.00000 -0.00013 0.00008 -0.00005 2.09413 A22 2.09370 -0.00000 0.00002 -0.00001 0.00001 2.09370 A23 2.09595 -0.00000 -0.00010 0.00005 -0.00006 2.09590 A24 2.09353 0.00000 0.00008 -0.00003 0.00005 2.09358 A25 2.10231 -0.00000 -0.00016 0.00008 -0.00008 2.10224 A26 2.07595 0.00000 0.00002 0.00002 0.00004 2.07599 A27 2.10491 0.00000 0.00013 -0.00009 0.00004 2.10495 A28 2.10547 0.00002 -0.00051 0.00042 -0.00009 2.10538 A29 2.09929 -0.00002 0.00038 -0.00030 0.00008 2.09938 A30 2.07775 0.00000 0.00014 -0.00011 0.00003 2.07778 A31 2.10248 -0.00000 -0.00000 0.00002 0.00002 2.10249 A32 2.09479 -0.00000 -0.00034 0.00019 -0.00015 2.09464 A33 2.08590 0.00000 0.00034 -0.00021 0.00013 2.08604 A34 2.09703 -0.00000 0.00003 -0.00004 -0.00001 2.09702 A35 2.09059 0.00000 -0.00001 0.00004 0.00003 2.09062 A36 2.09556 0.00000 -0.00002 -0.00000 -0.00002 2.09554 A37 2.08949 0.00001 -0.00006 0.00006 -0.00000 2.08948 A38 2.09640 -0.00000 -0.00019 0.00008 -0.00010 2.09630 A39 2.09730 -0.00000 0.00025 -0.00015 0.00011 2.09740 A40 2.09494 0.00000 0.00001 -0.00000 0.00001 2.09495 A41 2.09749 -0.00001 0.00028 -0.00019 0.00009 2.09758 A42 2.09075 0.00001 -0.00030 0.00019 -0.00011 2.09065 A43 2.10469 -0.00001 -0.00012 0.00007 -0.00005 2.10464 A44 2.09007 -0.00001 0.00062 -0.00045 0.00017 2.09025 A45 2.08839 0.00002 -0.00051 0.00038 -0.00013 2.08827 A46 1.84136 -0.00007 0.00044 -0.00076 -0.00032 1.84104 D1 1.19074 -0.00001 -0.00455 -0.00079 -0.00534 1.18539 D2 -1.94505 -0.00002 -0.00494 -0.00009 -0.00503 -1.95008 D3 -2.94836 -0.00002 -0.00453 -0.00067 -0.00520 -2.95356 D4 0.19904 -0.00003 -0.00492 0.00003 -0.00488 0.19415 D5 -0.90330 -0.00000 -0.00326 -0.00142 -0.00468 -0.90798 D6 2.24410 -0.00002 -0.00364 -0.00072 -0.00436 2.23973 D7 0.91345 0.00002 0.00248 0.00006 0.00254 0.91599 D8 -2.26817 0.00002 0.00294 0.00037 0.00330 -2.26487 D9 -1.20551 -0.00004 0.00303 -0.00085 0.00218 -1.20333 D10 1.89606 -0.00003 0.00349 -0.00055 0.00294 1.89900 D11 3.00468 0.00001 0.00100 0.00082 0.00183 3.00651 D12 -0.17694 0.00001 0.00146 0.00113 0.00259 -0.17435 D13 -0.18240 0.00002 0.00651 -0.00062 0.00589 -0.17651 D14 1.96992 0.00002 0.00514 0.00068 0.00582 1.97573 D15 -2.23259 -0.00000 0.00631 -0.00051 0.00581 -2.22678 D16 0.19314 0.00002 0.01487 0.00047 0.01534 0.20848 D17 -2.96726 0.00002 0.01458 0.00026 0.01485 -2.95242 D18 -2.95452 0.00004 0.01527 -0.00026 0.01501 -2.93950 D19 0.16827 0.00003 0.01499 -0.00047 0.01452 0.18279 D20 3.12112 -0.00000 -0.00068 -0.00017 -0.00085 3.12027 D21 -0.01254 0.00000 0.00030 -0.00013 0.00016 -0.01238 D22 -0.00152 -0.00000 -0.00039 0.00004 -0.00035 -0.00187 D23 -3.13518 0.00000 0.00059 0.00008 0.00066 -3.13452 D24 -3.12842 -0.00000 -0.00003 0.00020 0.00017 -3.12825 D25 0.01688 0.00000 0.00051 0.00008 0.00059 0.01747 D26 -0.00499 -0.00000 -0.00031 0.00000 -0.00031 -0.00530 D27 3.14031 0.00000 0.00023 -0.00012 0.00011 3.14042 D28 0.00600 0.00000 0.00072 -0.00004 0.00068 0.00668 D29 -3.13518 0.00000 0.00067 0.00003 0.00070 -3.13448 D30 3.13981 -0.00000 -0.00024 -0.00008 -0.00032 3.13949 D31 -0.00138 0.00000 -0.00029 -0.00001 -0.00030 -0.00167 D32 -0.00402 -0.00000 -0.00034 0.00000 -0.00034 -0.00436 D33 3.13834 -0.00000 -0.00033 -0.00004 -0.00037 3.13798 D34 3.13717 -0.00000 -0.00029 -0.00007 -0.00037 3.13680 D35 -0.00366 -0.00000 -0.00028 -0.00011 -0.00039 -0.00405 D36 -0.00248 -0.00000 -0.00036 0.00004 -0.00032 -0.00280 D37 3.14021 -0.00000 -0.00046 0.00009 -0.00037 3.13984 D38 3.13835 -0.00000 -0.00038 0.00008 -0.00030 3.13805 D39 -0.00215 -0.00000 -0.00047 0.00013 -0.00034 -0.00250 D40 0.00700 0.00000 0.00069 -0.00004 0.00065 0.00765 D41 -3.13836 0.00000 0.00014 0.00008 0.00022 -3.13814 D42 -3.13569 0.00000 0.00079 -0.00009 0.00070 -3.13499 D43 0.00214 0.00000 0.00024 0.00003 0.00026 0.00240 D44 3.10484 0.00000 0.00046 0.00020 0.00066 3.10550 D45 -0.03007 -0.00000 0.00072 -0.00037 0.00035 -0.02973 D46 0.00279 -0.00000 0.00001 -0.00010 -0.00009 0.00269 D47 -3.13213 -0.00001 0.00026 -0.00067 -0.00041 -3.13254 D48 -3.10500 -0.00000 -0.00045 -0.00018 -0.00063 -3.10563 D49 0.02837 0.00000 -0.00064 0.00028 -0.00036 0.02801 D50 -0.00281 0.00000 -0.00002 0.00013 0.00012 -0.00269 D51 3.13057 0.00001 -0.00021 0.00059 0.00038 3.13095 D52 0.00014 -0.00000 0.00009 -0.00023 -0.00014 0.00001 D53 3.13962 -0.00000 0.00007 -0.00008 -0.00001 3.13962 D54 3.13509 0.00000 -0.00017 0.00034 0.00018 3.13527 D55 -0.00861 0.00001 -0.00019 0.00049 0.00030 -0.00831 D56 -0.00308 0.00001 -0.00017 0.00052 0.00034 -0.00274 D57 3.14043 0.00001 -0.00072 0.00091 0.00019 3.14062 D58 3.14063 0.00001 -0.00015 0.00037 0.00021 3.14084 D59 0.00095 0.00001 -0.00070 0.00076 0.00006 0.00101 D60 0.00306 -0.00001 0.00016 -0.00048 -0.00032 0.00274 D61 -3.13443 -0.00000 -0.00008 -0.00004 -0.00012 -3.13456 D62 -3.14045 -0.00001 0.00071 -0.00088 -0.00017 -3.14061 D63 0.00524 -0.00000 0.00047 -0.00044 0.00003 0.00527 D64 -0.00011 0.00000 -0.00007 0.00016 0.00009 -0.00002 D65 -3.13349 -0.00000 0.00012 -0.00030 -0.00018 -3.13367 D66 3.13741 -0.00000 0.00017 -0.00028 -0.00011 3.13730 D67 0.00402 -0.00001 0.00036 -0.00074 -0.00037 0.00365 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.050293 0.001800 NO RMS Displacement 0.010079 0.001200 NO Predicted change in Energy=-1.260254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125381 -0.147914 0.115385 2 6 0 -0.004188 -0.114872 1.651353 3 6 0 1.315306 0.025348 2.313091 4 6 0 2.474595 0.376697 1.611197 5 6 0 3.683027 0.520137 2.281580 6 6 0 3.748256 0.306991 3.655400 7 6 0 2.599696 -0.045931 4.362792 8 6 0 1.391182 -0.181332 3.697512 9 1 0 0.492832 -0.451680 4.236642 10 1 0 2.650345 -0.213471 5.431574 11 1 0 4.692321 0.416137 4.175484 12 1 0 4.573284 0.798600 1.731630 13 1 0 2.444105 0.548503 0.544449 14 8 0 -1.037620 -0.215469 2.296988 15 6 0 0.486785 -1.411437 -0.473323 16 6 0 0.111752 -2.671431 0.000040 17 6 0 0.640688 -3.823993 -0.568802 18 6 0 1.552074 -3.731501 -1.619011 19 6 0 1.927744 -2.480836 -2.097821 20 6 0 1.396413 -1.327191 -1.526246 21 1 0 1.688010 -0.355331 -1.909349 22 1 0 2.630752 -2.400331 -2.918298 23 1 0 1.964639 -4.630315 -2.061316 24 1 0 0.343591 -4.795376 -0.191879 25 1 0 -0.601055 -2.755387 0.812722 26 8 0 -1.496988 -0.036241 -0.232094 27 1 0 -1.986206 -0.134621 0.604837 28 1 0 0.399622 0.720438 -0.292644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541096 0.000000 3 C 2.633536 1.482776 0.000000 4 C 3.045085 2.527373 1.400018 0.000000 5 C 4.432005 3.794203 2.419072 1.389351 0.000000 6 C 5.267230 4.274928 2.792912 2.409530 1.391785 7 C 5.047466 3.759902 2.419920 2.786672 2.413604 8 C 3.890079 2.477547 1.401819 2.416173 2.783788 9 H 4.178424 2.654089 2.145710 3.392131 3.865752 10 H 5.997568 4.620210 3.400632 3.869686 3.395154 11 H 6.325568 5.358208 3.876267 3.390491 2.148572 12 H 5.058220 4.668417 3.398593 2.144062 1.082841 13 H 2.696544 2.767569 2.162400 1.080925 2.133860 14 O 2.365615 1.222680 2.365273 3.627206 4.777642 15 C 1.522437 2.537002 3.242669 3.390285 4.640736 16 C 2.537258 3.045697 3.751182 4.179705 5.305236 17 C 3.816875 4.370644 4.855702 5.075570 6.020961 18 C 4.320195 5.118323 5.443473 5.306843 6.150772 19 C 3.815250 4.835954 5.110008 4.713953 5.591602 20 C 2.530119 3.678115 4.071418 3.729511 4.810484 21 H 2.725978 3.949678 4.255916 3.680873 4.723391 22 H 4.676845 5.748733 5.914537 5.315317 6.056001 23 H 5.403529 6.168420 6.421235 6.230375 6.952751 24 H 4.681159 5.042377 5.518920 5.877295 6.747185 25 H 2.740705 2.834055 3.695407 4.461741 5.589271 26 O 1.419337 2.404580 3.793515 4.397921 5.784519 27 H 1.924165 2.241424 3.720713 4.601408 5.948141 28 H 1.093686 2.154049 2.848066 2.836949 4.177020 6 7 8 9 10 6 C 0.000000 7 C 1.394327 0.000000 8 C 2.407495 1.386159 0.000000 9 H 3.392817 2.149284 1.082026 0.000000 10 H 2.151996 1.083019 2.143244 2.477795 0.000000 11 H 1.083355 2.151202 3.388649 4.288653 2.478676 12 H 2.150172 3.395776 3.866618 4.948573 4.290871 13 H 3.381886 3.867468 3.403398 4.294197 4.950468 14 O 5.002285 4.186449 2.803875 2.482003 4.840116 15 C 5.535028 5.451331 4.441504 4.806760 6.401868 16 C 5.954563 5.667162 4.637762 4.798054 6.479783 17 C 6.675769 6.513992 5.659828 5.872534 7.285540 18 C 6.996574 7.103725 6.394920 6.794696 7.955720 19 C 6.647240 6.936844 6.257916 6.804548 7.896511 20 C 5.920402 6.145753 5.347959 5.898632 7.157092 21 H 5.970738 6.345601 5.617408 6.261864 7.405091 22 H 7.196660 7.652349 7.087273 7.717585 8.631518 23 H 7.761386 7.917641 7.299754 7.700097 8.724798 24 H 7.240680 6.956455 6.124885 6.204979 7.611714 25 H 6.031209 5.494448 4.349342 4.269296 6.194088 26 O 6.537813 6.155964 4.878973 4.909336 7.022031 27 H 6.510377 5.929637 4.579691 4.408647 6.693371 28 H 5.193394 5.205836 4.209243 4.679421 6.221303 11 12 13 14 15 11 H 0.000000 12 H 2.476463 0.000000 13 H 4.272752 2.450582 0.000000 14 O 6.062994 5.729765 3.972085 0.000000 15 C 6.529775 5.142524 2.950987 3.380647 0.000000 16 C 6.924523 5.911412 4.013008 3.553699 1.397250 17 C 7.543387 6.490429 4.859050 4.904173 2.419345 18 C 7.787183 6.393459 4.877983 5.865496 2.798238 19 C 7.442425 5.693705 4.052791 5.765381 2.420531 20 C 6.812629 5.022474 2.983900 4.666643 1.393975 21 H 6.829805 4.786762 2.722080 5.014169 2.149529 22 H 7.905966 5.968955 4.552041 6.740162 3.398883 23 H 8.473759 7.117906 5.817220 6.891969 3.881617 24 H 8.071256 7.272053 5.788902 5.392379 3.398640 25 H 7.027557 6.344210 4.501184 2.974024 2.154880 26 O 7.611762 6.434389 4.059206 2.576703 2.425842 27 H 7.593127 6.720675 4.483075 1.941578 2.984690 28 H 6.203550 4.639315 2.215896 3.106087 2.141292 16 17 18 19 20 16 C 0.000000 17 C 1.389875 0.000000 18 C 2.412384 1.393599 0.000000 19 C 2.781218 2.408004 1.390881 0.000000 20 C 2.405594 2.778820 2.411129 1.392806 0.000000 21 H 3.390380 3.863362 3.391356 2.147269 1.084577 22 H 3.864654 3.392242 2.150281 1.083459 2.147797 23 H 3.394054 2.151883 1.083379 2.150105 3.394085 24 H 2.145162 1.083477 2.151503 3.391054 3.862289 25 H 1.084249 2.143001 3.391473 3.865419 3.391223 26 O 3.096152 4.362350 4.987511 4.602800 3.422448 27 H 3.347031 4.678619 5.513844 5.303593 4.172032 28 H 3.416622 4.559192 4.786142 3.980198 2.590009 21 22 23 24 25 21 H 0.000000 22 H 2.467542 0.000000 23 H 4.286619 2.480112 0.000000 24 H 4.946834 4.289605 2.479887 0.000000 25 H 4.290660 4.948854 4.284651 2.462343 0.000000 26 O 3.613754 5.462861 6.036094 5.102814 3.047637 27 H 4.457546 6.233958 6.552009 5.271181 2.971578 28 H 2.330442 4.648784 5.848763 5.517018 3.782135 26 27 28 26 O 0.000000 27 H 0.974406 0.000000 28 H 2.042880 2.688638 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 -0.686800 1.279169 -0.877338 2 6 0 0.621004 1.423394 -0.074951 3 6 0 1.631196 0.338165 -0.054589 4 6 0 1.582219 -0.750854 -0.933047 5 6 0 2.567312 -1.729691 -0.890992 6 6 0 3.604962 -1.635954 0.031809 7 6 0 3.660919 -0.556585 0.912706 8 6 0 2.683912 0.425657 0.866949 9 1 0 2.718902 1.269383 1.543473 10 1 0 4.467301 -0.484107 1.632030 11 1 0 4.370145 -2.402146 0.065019 12 1 0 2.525002 -2.565050 -1.578690 13 1 0 0.785715 -0.840551 -1.658260 14 8 0 0.785182 2.463701 0.546140 15 6 0 -1.601179 0.217092 -0.282595 16 6 0 -1.946089 0.251579 1.070976 17 6 0 -2.815128 -0.694759 1.601041 18 6 0 -3.350867 -1.688477 0.783958 19 6 0 -3.014788 -1.727347 -0.565149 20 6 0 -2.143712 -0.777989 -1.094161 21 1 0 -1.891665 -0.809665 -2.148570 22 1 0 -3.432030 -2.492680 -1.208623 23 1 0 -4.027492 -2.426335 1.198030 24 1 0 -3.073661 -0.658779 2.652606 25 1 0 -1.539882 1.023756 1.714664 26 8 0 -1.332608 2.542367 -0.919524 27 1 0 -0.845738 3.104588 -0.289974 28 1 0 -0.434951 0.992642 -1.902338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8148939 0.3797209 0.3134195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.9848298110 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001407 0.000215 -0.000490 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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. Inv3: Mode=1 IEnd= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 2.03D-14 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 6.49D-15 for 2150 290. Iteration 1 A^-1*A deviation from unit magnitude is 2.03D-14 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1507 698. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393227 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000153474 -0.000020656 0.000138120 2 6 -0.000111178 0.000025934 -0.000087220 3 6 0.000072257 0.000000741 0.000013668 4 6 0.000007581 -0.000004690 0.000021239 5 6 -0.000013893 -0.000005113 -0.000004096 6 6 -0.000001688 -0.000007134 0.000019691 7 6 0.000016655 0.000001429 -0.000002360 8 6 -0.000024132 -0.000003552 -0.000018928 9 1 0.000003945 -0.000001596 0.000003238 10 1 -0.000006380 -0.000004476 0.000001465 11 1 -0.000000496 -0.000003871 -0.000000993 12 1 0.000000421 -0.000001120 -0.000000636 13 1 -0.000008951 0.000000001 -0.000021678 14 8 0.000022629 0.000002785 -0.000030349 15 6 0.000005821 -0.000002424 -0.000002404 16 6 -0.000027223 0.000044594 0.000014831 17 6 0.000029667 -0.000031018 -0.000050409 18 6 -0.000029573 -0.000026593 0.000063036 19 6 -0.000014897 0.000079119 0.000005935 20 6 0.000057528 -0.000052676 -0.000059528 21 1 -0.000014908 0.000012771 0.000024532 22 1 0.000001016 -0.000015243 0.000000256 23 1 -0.000004191 0.000004600 -0.000016038 24 1 0.000001756 0.000001481 -0.000000199 25 1 0.000010231 -0.000006135 -0.000013702 26 8 -0.000108707 -0.000002095 0.000002537 27 1 -0.000016495 0.000013486 -0.000012171 28 1 -0.000000267 0.000001447 0.000012165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153474 RMS 0.000037347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125283 RMS 0.000020167 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= -1.11D-06 DEPred=-1.26D-06 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 8.5101D-01 1.0348D-01 Trust test= 8.84D-01 RLast= 3.45D-02 DXMaxT set to 5.06D-01 ITU= 1 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00154 0.00298 0.01056 0.01518 0.01634 Eigenvalues --- 0.01815 0.02008 0.02099 0.02153 0.02165 Eigenvalues --- 0.02180 0.02184 0.02186 0.02188 0.02193 Eigenvalues --- 0.02196 0.02199 0.02203 0.02204 0.02215 Eigenvalues --- 0.02224 0.02229 0.03794 0.06217 0.06944 Eigenvalues --- 0.08628 0.15697 0.15958 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16049 Eigenvalues --- 0.16248 0.16658 0.18493 0.19970 0.21975 Eigenvalues --- 0.22001 0.22015 0.22087 0.23232 0.23550 Eigenvalues --- 0.23770 0.24903 0.26376 0.30942 0.32401 Eigenvalues --- 0.33719 0.34447 0.35482 0.35559 0.35580 Eigenvalues --- 0.35589 0.35590 0.35597 0.35632 0.35652 Eigenvalues --- 0.35764 0.35929 0.39162 0.42287 0.42325 Eigenvalues --- 0.42630 0.43285 0.43457 0.45494 0.46112 Eigenvalues --- 0.46217 0.46733 0.47034 0.47155 0.47704 Eigenvalues --- 0.47812 0.52610 0.94495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.01059182D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06873 -0.03273 -0.04227 0.00192 0.00835 RFO-DIIS coefs: -0.00925 0.00524 Iteration 1 RMS(Cart)= 0.00079910 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91225 -0.00012 -0.00003 -0.00033 -0.00035 2.91189 R2 2.87699 0.00002 -0.00009 0.00012 0.00003 2.87702 R3 2.68216 0.00013 -0.00005 0.00028 0.00023 2.68239 R4 2.06677 -0.00001 0.00002 -0.00002 0.00000 2.06677 R5 2.80204 0.00004 -0.00004 0.00013 0.00009 2.80213 R6 2.31053 -0.00004 -0.00000 -0.00003 -0.00004 2.31049 R7 2.64565 -0.00001 -0.00001 -0.00002 -0.00003 2.64562 R8 2.64905 -0.00002 -0.00001 -0.00003 -0.00004 2.64902 R9 2.62549 -0.00001 0.00000 -0.00002 -0.00002 2.62547 R10 2.04265 0.00002 0.00001 0.00004 0.00005 2.04271 R11 2.63009 0.00001 0.00000 0.00002 0.00002 2.63011 R12 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04628 R13 2.63490 -0.00000 0.00000 -0.00001 -0.00001 2.63489 R14 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R15 2.61946 0.00001 0.00000 0.00002 0.00002 2.61948 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 -0.00000 0.00000 -0.00001 -0.00000 2.04473 R18 2.64042 -0.00001 -0.00003 0.00000 -0.00003 2.64039 R19 2.63423 0.00002 0.00001 0.00004 0.00005 2.63428 R20 2.62648 0.00003 -0.00001 0.00007 0.00006 2.62654 R21 2.04893 -0.00002 0.00003 -0.00006 -0.00003 2.04890 R22 2.63352 -0.00004 0.00001 -0.00009 -0.00008 2.63344 R23 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04747 R24 2.62838 0.00003 0.00000 0.00006 0.00006 2.62844 R25 2.04729 0.00000 -0.00000 0.00001 0.00000 2.04729 R26 2.63202 -0.00004 0.00001 -0.00010 -0.00008 2.63194 R27 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R28 2.04955 -0.00000 -0.00000 -0.00001 -0.00001 2.04955 R29 1.84136 -0.00000 0.00000 -0.00000 0.00000 1.84136 A1 1.95150 0.00004 -0.00015 0.00033 0.00018 1.95168 A2 1.89475 -0.00002 0.00008 -0.00008 -0.00000 1.89474 A3 1.89343 -0.00002 -0.00003 -0.00014 -0.00017 1.89326 A4 1.93821 -0.00000 0.00008 -0.00006 0.00002 1.93823 A5 1.89828 -0.00001 -0.00004 -0.00004 -0.00008 1.89820 A6 1.88608 0.00001 0.00007 -0.00002 0.00004 1.88612 A7 2.11391 -0.00006 -0.00013 -0.00007 -0.00021 2.11371 A8 2.04661 0.00002 0.00009 -0.00000 0.00009 2.04669 A9 2.12265 0.00005 0.00004 0.00008 0.00012 2.12277 A10 2.13750 -0.00002 -0.00007 -0.00001 -0.00008 2.13742 A11 2.06572 0.00001 0.00005 -0.00002 0.00003 2.06576 A12 2.07980 0.00001 0.00002 0.00003 0.00005 2.07985 A13 2.09928 -0.00000 -0.00001 -0.00001 -0.00002 2.09926 A14 2.10750 -0.00001 -0.00003 -0.00002 -0.00006 2.10744 A15 2.07637 0.00001 0.00004 0.00004 0.00008 2.07645 A16 2.09583 0.00000 -0.00001 0.00001 0.00000 2.09583 A17 2.09045 -0.00000 0.00001 -0.00002 -0.00002 2.09043 A18 2.09691 0.00000 0.00000 0.00001 0.00001 2.09692 A19 2.09549 -0.00000 0.00001 -0.00002 -0.00001 2.09548 A20 2.09357 -0.00000 0.00000 -0.00001 -0.00001 2.09356 A21 2.09413 0.00001 -0.00001 0.00003 0.00002 2.09415 A22 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A23 2.09590 0.00000 -0.00001 0.00003 0.00002 2.09592 A24 2.09358 -0.00001 0.00001 -0.00004 -0.00003 2.09356 A25 2.10224 -0.00001 -0.00002 -0.00002 -0.00003 2.10220 A26 2.07599 0.00001 0.00001 0.00004 0.00005 2.07604 A27 2.10495 -0.00000 0.00001 -0.00003 -0.00002 2.10494 A28 2.10538 0.00000 -0.00007 0.00007 -0.00000 2.10537 A29 2.09938 -0.00000 0.00003 -0.00005 -0.00002 2.09936 A30 2.07778 -0.00000 0.00003 -0.00002 0.00001 2.07779 A31 2.10249 -0.00000 -0.00002 0.00000 -0.00001 2.10248 A32 2.09464 0.00001 -0.00003 0.00007 0.00004 2.09468 A33 2.08604 -0.00001 0.00004 -0.00008 -0.00003 2.08601 A34 2.09702 -0.00001 0.00000 -0.00002 -0.00002 2.09700 A35 2.09062 0.00000 -0.00000 0.00001 0.00001 2.09063 A36 2.09554 0.00000 0.00000 0.00001 0.00001 2.09555 A37 2.08948 0.00001 0.00001 0.00002 0.00003 2.08951 A38 2.09630 0.00000 -0.00002 0.00005 0.00003 2.09633 A39 2.09740 -0.00001 0.00001 -0.00007 -0.00006 2.09734 A40 2.09495 0.00000 -0.00001 0.00000 -0.00001 2.09494 A41 2.09758 -0.00002 0.00001 -0.00010 -0.00008 2.09750 A42 2.09065 0.00002 -0.00001 0.00010 0.00009 2.09074 A43 2.10464 -0.00000 -0.00002 0.00001 -0.00001 2.10464 A44 2.09025 -0.00003 0.00002 -0.00018 -0.00016 2.09009 A45 2.08827 0.00003 -0.00000 0.00017 0.00017 2.08843 A46 1.84104 0.00004 -0.00002 0.00023 0.00021 1.84124 D1 1.18539 -0.00001 -0.00066 -0.00008 -0.00074 1.18465 D2 -1.95008 -0.00000 -0.00066 0.00001 -0.00065 -1.95073 D3 -2.95356 0.00000 -0.00061 0.00001 -0.00060 -2.95415 D4 0.19415 0.00000 -0.00061 0.00010 -0.00051 0.19365 D5 -0.90798 -0.00001 -0.00050 -0.00014 -0.00064 -0.90862 D6 2.23973 -0.00000 -0.00050 -0.00005 -0.00055 2.23918 D7 0.91599 0.00001 0.00055 0.00010 0.00065 0.91664 D8 -2.26487 0.00000 0.00055 -0.00004 0.00052 -2.26435 D9 -1.20333 0.00001 0.00050 0.00001 0.00051 -1.20282 D10 1.89900 0.00000 0.00050 -0.00013 0.00038 1.89938 D11 3.00651 0.00000 0.00039 0.00010 0.00050 3.00701 D12 -0.17435 0.00000 0.00040 -0.00004 0.00036 -0.17398 D13 -0.17651 -0.00001 0.00060 0.00009 0.00069 -0.17582 D14 1.97573 0.00002 0.00051 0.00042 0.00093 1.97666 D15 -2.22678 0.00001 0.00055 0.00032 0.00087 -2.22591 D16 0.20848 0.00000 0.00120 -0.00002 0.00118 0.20965 D17 -2.95242 0.00000 0.00122 -0.00004 0.00118 -2.95124 D18 -2.93950 -0.00000 0.00119 -0.00011 0.00108 -2.93842 D19 0.18279 -0.00000 0.00121 -0.00013 0.00108 0.18387 D20 3.12027 0.00000 -0.00004 0.00002 -0.00002 3.12025 D21 -0.01238 0.00000 0.00004 0.00002 0.00006 -0.01232 D22 -0.00187 -0.00000 -0.00006 0.00004 -0.00002 -0.00189 D23 -3.13452 -0.00000 0.00002 0.00004 0.00006 -3.13446 D24 -3.12825 -0.00000 -0.00002 -0.00002 -0.00004 -3.12829 D25 0.01747 -0.00000 0.00001 0.00001 0.00003 0.01750 D26 -0.00530 0.00000 -0.00000 -0.00004 -0.00004 -0.00534 D27 3.14042 0.00000 0.00003 -0.00001 0.00003 3.14044 D28 0.00668 0.00000 0.00007 -0.00002 0.00006 0.00674 D29 -3.13448 0.00000 0.00007 0.00000 0.00007 -3.13441 D30 3.13949 0.00000 -0.00001 -0.00001 -0.00002 3.13946 D31 -0.00167 0.00000 -0.00002 0.00001 -0.00001 -0.00168 D32 -0.00436 -0.00000 -0.00002 -0.00001 -0.00004 -0.00440 D33 3.13798 -0.00000 -0.00004 0.00001 -0.00003 3.13795 D34 3.13680 -0.00000 -0.00002 -0.00004 -0.00005 3.13675 D35 -0.00405 -0.00000 -0.00003 -0.00001 -0.00004 -0.00409 D36 -0.00280 -0.00000 -0.00004 0.00002 -0.00002 -0.00282 D37 3.13984 -0.00000 -0.00005 0.00002 -0.00002 3.13981 D38 3.13805 -0.00000 -0.00002 -0.00001 -0.00003 3.13802 D39 -0.00250 -0.00000 -0.00003 -0.00000 -0.00003 -0.00253 D40 0.00765 -0.00000 0.00005 0.00000 0.00005 0.00770 D41 -3.13814 -0.00000 0.00001 -0.00002 -0.00001 -3.13815 D42 -3.13499 -0.00000 0.00006 0.00000 0.00006 -3.13493 D43 0.00240 -0.00000 0.00002 -0.00003 -0.00000 0.00240 D44 3.10550 -0.00000 -0.00007 -0.00006 -0.00013 3.10537 D45 -0.02973 -0.00000 -0.00010 -0.00003 -0.00013 -0.02986 D46 0.00269 -0.00000 -0.00007 0.00007 0.00000 0.00269 D47 -3.13254 0.00000 -0.00011 0.00011 0.00000 -3.13254 D48 -3.10563 0.00000 0.00007 0.00010 0.00018 -3.10546 D49 0.02801 0.00000 0.00013 -0.00003 0.00010 0.02810 D50 -0.00269 0.00000 0.00008 -0.00003 0.00005 -0.00264 D51 3.13095 0.00000 0.00013 -0.00017 -0.00004 3.13092 D52 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D53 3.13962 -0.00000 -0.00000 -0.00003 -0.00003 3.13958 D54 3.13527 -0.00000 0.00004 -0.00006 -0.00001 3.13525 D55 -0.00831 -0.00000 0.00003 -0.00006 -0.00003 -0.00834 D56 -0.00274 -0.00000 0.00005 -0.00007 -0.00002 -0.00276 D57 3.14062 0.00001 -0.00001 0.00025 0.00024 3.14085 D58 3.14084 0.00000 0.00006 -0.00006 -0.00000 3.14084 D59 0.00101 0.00001 -0.00000 0.00025 0.00025 0.00127 D60 0.00274 0.00000 -0.00004 0.00011 0.00006 0.00281 D61 -3.13456 0.00000 -0.00006 0.00014 0.00008 -3.13447 D62 -3.14061 -0.00000 0.00002 -0.00021 -0.00019 -3.14080 D63 0.00527 -0.00000 0.00000 -0.00018 -0.00017 0.00510 D64 -0.00002 -0.00000 -0.00002 -0.00006 -0.00008 -0.00010 D65 -3.13367 -0.00000 -0.00007 0.00008 0.00000 -3.13366 D66 3.13730 -0.00000 -0.00000 -0.00009 -0.00010 3.13720 D67 0.00365 -0.00000 -0.00006 0.00004 -0.00001 0.00363 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003063 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.001609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125581 -0.147932 0.115490 2 6 0 -0.004579 -0.114276 1.651271 3 6 0 1.315084 0.025580 2.312860 4 6 0 2.474158 0.377355 1.610857 5 6 0 3.682743 0.520462 2.281012 6 6 0 3.748342 0.306490 3.654696 7 6 0 2.599975 -0.046883 4.362168 8 6 0 1.391274 -0.181893 3.697126 9 1 0 0.493086 -0.452594 4.236344 10 1 0 2.650885 -0.215092 5.430833 11 1 0 4.692544 0.415358 4.174585 12 1 0 4.572831 0.799326 1.730986 13 1 0 2.443300 0.549813 0.544195 14 8 0 -1.038062 -0.214150 2.296902 15 6 0 0.486879 -1.411470 -0.472924 16 6 0 0.111535 -2.671452 0.000177 17 6 0 0.640652 -3.824035 -0.568531 18 6 0 1.552472 -3.731506 -1.618306 19 6 0 1.928437 -2.480812 -2.096896 20 6 0 1.396999 -1.327204 -1.525453 21 1 0 1.688708 -0.355263 -1.908252 22 1 0 2.631755 -2.400400 -2.917115 23 1 0 1.965032 -4.630292 -2.060677 24 1 0 0.343342 -4.795427 -0.191803 25 1 0 -0.601628 -2.755452 0.812521 26 8 0 -1.497278 -0.036506 -0.232216 27 1 0 -1.986728 -0.133933 0.604693 28 1 0 0.399401 0.720381 -0.292649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540908 0.000000 3 C 2.633260 1.482825 0.000000 4 C 3.044781 2.527345 1.400002 0.000000 5 C 4.431655 3.794181 2.419035 1.389340 0.000000 6 C 5.266855 4.274947 2.792880 2.409532 1.391796 7 C 5.047093 3.759948 2.419889 2.786669 2.413603 8 C 3.889745 2.477599 1.401799 2.416177 2.783794 9 H 4.178159 2.654191 2.145722 3.392144 3.865756 10 H 5.997179 4.620254 3.400595 3.869683 3.395165 11 H 6.325178 5.358226 3.876233 3.390484 2.148573 12 H 5.057884 4.668372 3.398554 2.144042 1.082843 13 H 2.696254 2.767443 2.162375 1.080954 2.133919 14 O 2.365495 1.222661 2.365379 3.627151 4.777646 15 C 1.522454 2.537015 3.242164 3.389884 4.640050 16 C 2.537257 3.046103 3.751135 4.179893 5.305096 17 C 3.816900 4.371059 4.855596 5.075742 6.020703 18 C 4.320175 5.118485 5.442988 5.306575 6.149956 19 C 3.815229 4.835887 5.109223 4.713212 5.590287 20 C 2.530143 3.677933 4.070550 3.728570 4.809123 21 H 2.725832 3.949114 4.254694 3.679374 4.721546 22 H 4.676879 5.748632 5.913682 5.314442 6.054464 23 H 5.403510 6.168657 6.420857 6.230241 6.952055 24 H 4.681188 5.042930 5.519034 5.877724 6.747228 25 H 2.740736 2.834745 3.695801 4.462318 5.589625 26 O 1.419461 2.404522 3.793501 4.397784 5.784388 27 H 1.924418 2.241568 3.720920 4.601444 5.948208 28 H 1.093687 2.153759 2.847789 2.836480 4.176605 6 7 8 9 10 6 C 0.000000 7 C 1.394323 0.000000 8 C 2.407506 1.386170 0.000000 9 H 3.392818 2.149282 1.082025 0.000000 10 H 2.152005 1.083019 2.143237 2.477762 0.000000 11 H 1.083353 2.151208 3.388666 4.288659 2.478709 12 H 2.150193 3.395784 3.866626 4.948579 4.290896 13 H 3.381945 3.867494 3.403398 4.294195 4.950495 14 O 5.002433 4.186719 2.804165 2.482480 4.840440 15 C 5.534056 5.450265 4.440619 4.805901 6.400671 16 C 5.953991 5.666363 4.637140 4.797293 6.478737 17 C 6.674925 6.512881 5.659016 5.871560 7.284084 18 C 6.995127 7.102097 6.393711 6.793415 7.953744 19 C 6.645444 6.935019 6.256538 6.803222 7.894437 20 C 5.918759 6.144140 5.346690 5.897482 7.155343 21 H 5.968786 6.343791 5.615940 6.260594 7.403216 22 H 7.194631 7.650361 7.085813 7.716205 8.629263 23 H 7.759994 7.916043 7.298613 7.698848 8.722793 24 H 7.240106 6.955553 6.124265 6.204120 7.610405 25 H 6.031226 5.494234 4.349231 4.268971 6.193632 26 O 6.537757 6.155970 4.878996 4.909451 7.022057 27 H 6.510570 5.929928 4.579994 4.409072 6.693704 28 H 5.193096 5.205626 4.209063 4.679362 6.221136 11 12 13 14 15 11 H 0.000000 12 H 2.476478 0.000000 13 H 4.272810 2.450638 0.000000 14 O 6.063152 5.729704 3.971838 0.000000 15 C 6.528725 5.141968 2.951058 3.380970 0.000000 16 C 6.923852 5.911443 4.013680 3.554554 1.397234 17 C 7.542376 6.490398 4.859860 4.905105 2.419351 18 C 7.785507 6.392867 4.878491 5.866133 2.798206 19 C 7.440401 5.692522 4.052794 5.765703 2.420510 20 C 6.810842 5.021198 2.983518 4.666777 1.394000 21 H 6.827723 4.784902 2.720858 5.013831 2.149449 22 H 7.903642 5.967484 4.551916 6.740416 3.398903 23 H 8.472096 7.117449 5.817868 6.892705 3.881587 24 H 8.070514 7.272342 5.789914 5.393517 3.398647 25 H 7.027501 6.344686 4.502040 2.975244 2.154879 26 O 7.611700 6.434205 4.058909 2.576601 2.425974 27 H 7.593321 6.720663 4.482892 1.941642 2.985312 28 H 6.203249 4.638841 2.215158 3.105708 2.141247 16 17 18 19 20 16 C 0.000000 17 C 1.389907 0.000000 18 C 2.412364 1.393558 0.000000 19 C 2.781221 2.408015 1.390911 0.000000 20 C 2.405611 2.778835 2.411112 1.392762 0.000000 21 H 3.390325 3.863373 3.391407 2.147328 1.084573 22 H 3.864656 3.392207 2.150255 1.083458 2.147812 23 H 3.394057 2.151868 1.083381 2.150096 3.394042 24 H 2.145195 1.083476 2.151473 3.391069 3.862303 25 H 1.084233 2.142996 3.391423 3.865406 3.391242 26 O 3.096002 4.362251 4.987510 4.602955 3.422748 27 H 3.347708 4.679362 5.514544 5.304238 4.172652 28 H 3.416599 4.559170 4.786046 3.980063 2.589906 21 22 23 24 25 21 H 0.000000 22 H 2.467737 0.000000 23 H 4.286661 2.480005 0.000000 24 H 4.946844 4.289559 2.479887 0.000000 25 H 4.290588 4.948839 4.284628 2.462343 0.000000 26 O 3.614030 5.463112 6.036037 5.102632 3.047349 27 H 4.457881 6.234612 6.552698 5.271921 2.972214 28 H 2.330128 4.648710 5.848661 5.517015 3.782179 26 27 28 26 O 0.000000 27 H 0.974407 0.000000 28 H 2.043018 2.688622 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 -0.686738 1.279491 -0.877007 2 6 0 0.621073 1.423917 -0.075029 3 6 0 1.631032 0.338406 -0.054599 4 6 0 1.582217 -0.750122 -0.933650 5 6 0 2.567018 -1.729234 -0.891574 6 6 0 3.604170 -1.636292 0.031883 7 6 0 3.659924 -0.557407 0.913380 8 6 0 2.683232 0.425162 0.867567 9 1 0 2.718088 1.268505 1.544572 10 1 0 4.465886 -0.485532 1.633233 11 1 0 4.369109 -2.402724 0.065111 12 1 0 2.524875 -2.564185 -1.579782 13 1 0 0.786065 -0.839125 -1.659378 14 8 0 0.785507 2.464374 0.545706 15 6 0 -1.600838 0.217047 -0.282447 16 6 0 -1.946187 0.251509 1.070996 17 6 0 -2.815110 -0.695105 1.600842 18 6 0 -3.350245 -1.688993 0.783639 19 6 0 -3.013745 -1.727819 -0.565395 20 6 0 -2.142791 -0.778271 -1.094152 21 1 0 -1.890314 -0.809762 -2.148459 22 1 0 -3.430651 -2.493306 -1.208900 23 1 0 -4.026941 -2.426943 1.197436 24 1 0 -3.073978 -0.659175 2.652325 25 1 0 -1.540465 1.023828 1.714792 26 8 0 -1.332897 2.542658 -0.918914 27 1 0 -0.845722 3.105270 -0.289949 28 1 0 -0.434896 0.993164 -1.902065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146665 0.3798370 0.3134733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0040917014 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 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000078 0.000030 -0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1717 151. Iteration 1 A^-1*A deviation from unit magnitude is 1.37D-14 for 178. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1010 121. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393365 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000073592 -0.000012954 0.000077998 2 6 -0.000066631 0.000006970 -0.000046292 3 6 0.000028240 0.000000564 0.000013612 4 6 0.000006463 -0.000001104 0.000004565 5 6 -0.000004512 -0.000002870 -0.000002039 6 6 -0.000004019 -0.000005080 0.000011256 7 6 0.000011920 -0.000000598 0.000000725 8 6 -0.000013213 -0.000001906 -0.000014262 9 1 -0.000000064 -0.000001178 0.000002021 10 1 -0.000003489 -0.000003520 0.000001551 11 1 -0.000000207 -0.000004371 0.000000786 12 1 0.000001334 -0.000002472 0.000002291 13 1 0.000002071 -0.000000184 0.000001458 14 8 0.000020012 0.000002090 0.000005720 15 6 -0.000015691 -0.000000609 -0.000008917 16 6 -0.000012171 0.000027616 0.000007944 17 6 0.000016932 -0.000015117 -0.000025332 18 6 -0.000022039 -0.000016188 0.000026651 19 6 -0.000003581 0.000045480 0.000004376 20 6 0.000026373 -0.000027536 -0.000032830 21 1 -0.000004698 0.000007079 0.000010125 22 1 0.000001934 -0.000006985 0.000000396 23 1 0.000000429 0.000004063 -0.000007525 24 1 -0.000001032 0.000002090 -0.000000830 25 1 0.000001399 -0.000002026 -0.000006237 26 8 -0.000046424 -0.000006102 -0.000018414 27 1 0.000017661 0.000008925 -0.000008040 28 1 -0.000010590 0.000005920 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077998 RMS 0.000019705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035532 RMS 0.000008260 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= -1.39D-07 DEPred=-1.00D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.44D-03 DXMaxT set to 5.06D-01 ITU= 0 1 1 1 1 1 1 0 0 1 -1 0 0 Eigenvalues --- 0.00144 0.00309 0.01007 0.01520 0.01631 Eigenvalues --- 0.01821 0.01997 0.02101 0.02154 0.02166 Eigenvalues --- 0.02178 0.02182 0.02185 0.02190 0.02193 Eigenvalues --- 0.02196 0.02199 0.02204 0.02214 0.02216 Eigenvalues --- 0.02226 0.02231 0.03805 0.06416 0.06799 Eigenvalues --- 0.08632 0.14574 0.15704 0.15974 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16054 Eigenvalues --- 0.16083 0.17310 0.17628 0.20073 0.21733 Eigenvalues --- 0.21976 0.22003 0.22017 0.23027 0.23260 Eigenvalues --- 0.23626 0.24264 0.25540 0.30777 0.31862 Eigenvalues --- 0.34418 0.35191 0.35490 0.35503 0.35578 Eigenvalues --- 0.35585 0.35589 0.35592 0.35632 0.35652 Eigenvalues --- 0.35750 0.36711 0.38893 0.41000 0.42290 Eigenvalues --- 0.42377 0.42703 0.43192 0.45883 0.46170 Eigenvalues --- 0.46216 0.46721 0.47033 0.47124 0.47308 Eigenvalues --- 0.47829 0.53047 0.94247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-6.78058891D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.61693 -0.56090 -0.12163 0.05608 0.00953 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039228 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91189 -0.00003 -0.00021 -0.00002 -0.00024 2.91166 R2 2.87702 0.00000 0.00004 -0.00006 -0.00002 2.87700 R3 2.68239 0.00004 0.00014 0.00001 0.00015 2.68254 R4 2.06677 -0.00000 -0.00001 0.00001 0.00000 2.06677 R5 2.80213 0.00003 0.00007 0.00005 0.00012 2.80225 R6 2.31049 -0.00001 -0.00002 -0.00001 -0.00003 2.31047 R7 2.64562 0.00000 -0.00002 0.00002 0.00000 2.64562 R8 2.64902 -0.00001 -0.00003 -0.00001 -0.00004 2.64898 R9 2.62547 -0.00000 -0.00002 0.00001 -0.00001 2.62546 R10 2.04271 0.00000 0.00004 -0.00003 0.00001 2.04271 R11 2.63011 0.00000 0.00001 -0.00000 0.00001 2.63013 R12 2.04628 0.00000 0.00000 -0.00000 0.00000 2.04628 R13 2.63489 -0.00001 -0.00001 -0.00002 -0.00002 2.63487 R14 2.04724 -0.00000 -0.00000 0.00000 -0.00000 2.04724 R15 2.61948 0.00001 0.00001 0.00001 0.00003 2.61951 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 0.00000 -0.00000 0.00000 -0.00000 2.04473 R18 2.64039 -0.00001 -0.00001 -0.00003 -0.00004 2.64035 R19 2.63428 0.00001 0.00003 0.00002 0.00005 2.63433 R20 2.62654 0.00002 0.00004 0.00002 0.00006 2.62660 R21 2.04890 -0.00000 -0.00003 0.00001 -0.00001 2.04889 R22 2.63344 -0.00002 -0.00005 -0.00001 -0.00007 2.63338 R23 2.04747 -0.00000 -0.00000 -0.00000 -0.00000 2.04747 R24 2.62844 0.00002 0.00004 0.00003 0.00006 2.62850 R25 2.04729 0.00000 0.00000 -0.00000 0.00000 2.04730 R26 2.63194 -0.00002 -0.00006 -0.00003 -0.00009 2.63185 R27 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R28 2.04955 -0.00000 -0.00000 0.00000 -0.00000 2.04954 R29 1.84136 -0.00002 -0.00001 -0.00003 -0.00003 1.84133 A1 1.95168 0.00003 0.00014 0.00007 0.00021 1.95189 A2 1.89474 0.00000 0.00003 -0.00002 0.00001 1.89475 A3 1.89326 -0.00001 -0.00010 0.00008 -0.00002 1.89324 A4 1.93823 -0.00002 0.00000 -0.00015 -0.00015 1.93808 A5 1.89820 0.00000 -0.00005 0.00008 0.00003 1.89822 A6 1.88612 -0.00000 -0.00003 -0.00005 -0.00008 1.88604 A7 2.11371 -0.00001 -0.00014 0.00004 -0.00010 2.11360 A8 2.04669 0.00002 0.00009 0.00005 0.00014 2.04684 A9 2.12277 -0.00001 0.00005 -0.00009 -0.00004 2.12272 A10 2.13742 0.00001 -0.00005 0.00009 0.00004 2.13746 A11 2.06576 -0.00001 0.00002 -0.00006 -0.00005 2.06571 A12 2.07985 -0.00000 0.00003 -0.00002 0.00001 2.07986 A13 2.09926 -0.00000 -0.00001 0.00001 -0.00001 2.09926 A14 2.10744 0.00000 -0.00004 0.00003 -0.00001 2.10743 A15 2.07645 -0.00000 0.00005 -0.00004 0.00001 2.07646 A16 2.09583 0.00000 0.00000 0.00000 0.00001 2.09584 A17 2.09043 -0.00000 -0.00001 0.00001 -0.00001 2.09043 A18 2.09692 -0.00000 0.00001 -0.00001 -0.00000 2.09692 A19 2.09548 -0.00000 -0.00001 -0.00000 -0.00001 2.09547 A20 2.09356 -0.00000 -0.00001 -0.00000 -0.00001 2.09355 A21 2.09415 0.00000 0.00002 0.00001 0.00002 2.09417 A22 2.09371 0.00000 0.00001 -0.00000 0.00000 2.09372 A23 2.09592 0.00000 0.00002 0.00000 0.00002 2.09593 A24 2.09356 -0.00000 -0.00002 0.00000 -0.00002 2.09353 A25 2.10220 0.00000 -0.00002 0.00002 -0.00000 2.10220 A26 2.07604 0.00000 0.00003 -0.00001 0.00003 2.07607 A27 2.10494 -0.00000 -0.00001 -0.00001 -0.00002 2.10491 A28 2.10537 -0.00000 -0.00000 -0.00005 -0.00005 2.10532 A29 2.09936 0.00000 -0.00000 0.00002 0.00002 2.09938 A30 2.07779 0.00000 0.00001 0.00003 0.00003 2.07782 A31 2.10248 -0.00000 -0.00001 -0.00002 -0.00002 2.10246 A32 2.09468 0.00001 0.00003 0.00001 0.00004 2.09472 A33 2.08601 -0.00000 -0.00002 0.00001 -0.00002 2.08599 A34 2.09700 -0.00000 -0.00001 -0.00000 -0.00002 2.09699 A35 2.09063 0.00000 0.00001 -0.00001 -0.00001 2.09062 A36 2.09555 0.00000 0.00001 0.00002 0.00002 2.09557 A37 2.08951 0.00000 0.00002 0.00001 0.00003 2.08954 A38 2.09633 0.00000 0.00002 0.00002 0.00004 2.09637 A39 2.09734 -0.00001 -0.00004 -0.00003 -0.00007 2.09727 A40 2.09494 0.00000 -0.00000 -0.00001 -0.00001 2.09493 A41 2.09750 -0.00001 -0.00006 -0.00002 -0.00008 2.09742 A42 2.09074 0.00001 0.00006 0.00003 0.00009 2.09083 A43 2.10464 -0.00000 -0.00000 -0.00001 -0.00001 2.10462 A44 2.09009 -0.00001 -0.00012 -0.00001 -0.00012 2.08996 A45 2.08843 0.00001 0.00012 0.00002 0.00014 2.08857 A46 1.84124 -0.00002 0.00007 -0.00017 -0.00010 1.84114 D1 1.18465 0.00001 -0.00056 0.00013 -0.00043 1.18422 D2 -1.95073 0.00001 -0.00051 0.00011 -0.00041 -1.95114 D3 -2.95415 -0.00000 -0.00044 -0.00004 -0.00048 -2.95463 D4 0.19365 -0.00000 -0.00039 -0.00006 -0.00045 0.19320 D5 -0.90862 -0.00001 -0.00052 -0.00006 -0.00058 -0.90920 D6 2.23918 -0.00001 -0.00047 -0.00009 -0.00056 2.23863 D7 0.91664 0.00000 0.00056 -0.00010 0.00046 0.91710 D8 -2.26435 0.00000 0.00053 -0.00013 0.00040 -2.26395 D9 -1.20282 -0.00000 0.00042 -0.00001 0.00041 -1.20241 D10 1.89938 -0.00000 0.00039 -0.00004 0.00035 1.89973 D11 3.00701 0.00001 0.00049 0.00010 0.00058 3.00759 D12 -0.17398 0.00001 0.00046 0.00007 0.00052 -0.17346 D13 -0.17582 -0.00001 0.00043 0.00020 0.00064 -0.17518 D14 1.97666 0.00001 0.00063 0.00018 0.00081 1.97747 D15 -2.22591 0.00000 0.00055 0.00015 0.00070 -2.22521 D16 0.20965 -0.00000 0.00068 -0.00006 0.00062 0.21028 D17 -2.95124 -0.00000 0.00067 -0.00006 0.00061 -2.95063 D18 -2.93842 -0.00000 0.00063 -0.00003 0.00060 -2.93782 D19 0.18387 -0.00000 0.00062 -0.00003 0.00059 0.18446 D20 3.12025 0.00000 -0.00001 0.00001 -0.00000 3.12025 D21 -0.01232 0.00000 0.00001 0.00004 0.00005 -0.01227 D22 -0.00189 0.00000 -0.00000 0.00001 0.00000 -0.00189 D23 -3.13446 0.00000 0.00002 0.00004 0.00006 -3.13440 D24 -3.12829 -0.00000 -0.00001 -0.00001 -0.00002 -3.12831 D25 0.01750 -0.00000 0.00002 -0.00002 -0.00000 0.01750 D26 -0.00534 0.00000 -0.00002 -0.00001 -0.00003 -0.00537 D27 3.14044 -0.00000 0.00001 -0.00002 -0.00001 3.14043 D28 0.00674 -0.00000 0.00002 -0.00000 0.00002 0.00676 D29 -3.13441 -0.00000 0.00004 -0.00001 0.00003 -3.13438 D30 3.13946 -0.00000 0.00000 -0.00003 -0.00003 3.13943 D31 -0.00168 -0.00000 0.00001 -0.00004 -0.00003 -0.00171 D32 -0.00440 -0.00000 -0.00002 -0.00000 -0.00002 -0.00442 D33 3.13795 -0.00000 -0.00001 -0.00001 -0.00002 3.13793 D34 3.13675 -0.00000 -0.00003 0.00000 -0.00003 3.13672 D35 -0.00409 -0.00000 -0.00002 -0.00001 -0.00003 -0.00412 D36 -0.00282 0.00000 -0.00001 0.00000 -0.00000 -0.00282 D37 3.13981 0.00000 -0.00001 0.00002 0.00000 3.13982 D38 3.13802 0.00000 -0.00002 0.00001 -0.00000 3.13802 D39 -0.00253 0.00000 -0.00002 0.00003 0.00000 -0.00253 D40 0.00770 -0.00000 0.00003 0.00000 0.00003 0.00773 D41 -3.13815 0.00000 -0.00001 0.00002 0.00001 -3.13815 D42 -3.13493 -0.00000 0.00003 -0.00001 0.00002 -3.13491 D43 0.00240 -0.00000 -0.00000 0.00000 0.00000 0.00240 D44 3.10537 -0.00000 -0.00003 -0.00003 -0.00006 3.10531 D45 -0.02986 0.00000 -0.00006 0.00002 -0.00005 -0.02991 D46 0.00269 0.00000 0.00000 -0.00001 -0.00001 0.00269 D47 -3.13254 0.00000 -0.00003 0.00004 0.00001 -3.13253 D48 -3.10546 -0.00000 0.00006 -0.00001 0.00005 -3.10540 D49 0.02810 0.00000 0.00003 0.00006 0.00009 0.02819 D50 -0.00264 -0.00000 0.00003 -0.00004 -0.00001 -0.00265 D51 3.13092 0.00000 0.00000 0.00003 0.00003 3.13095 D52 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 D53 3.13958 -0.00000 -0.00002 -0.00002 -0.00004 3.13954 D54 3.13525 -0.00000 0.00001 -0.00002 -0.00001 3.13524 D55 -0.00834 -0.00000 0.00001 -0.00007 -0.00006 -0.00840 D56 -0.00276 0.00000 0.00002 -0.00001 0.00001 -0.00275 D57 3.14085 0.00000 0.00019 -0.00012 0.00008 3.14093 D58 3.14084 0.00000 0.00002 0.00004 0.00006 3.14090 D59 0.00127 0.00000 0.00019 -0.00007 0.00012 0.00139 D60 0.00281 -0.00000 0.00001 -0.00003 -0.00002 0.00279 D61 -3.13447 -0.00000 0.00005 -0.00007 -0.00002 -3.13450 D62 -3.14080 -0.00000 -0.00016 0.00007 -0.00009 -3.14089 D63 0.00510 -0.00000 -0.00012 0.00004 -0.00009 0.00501 D64 -0.00010 0.00000 -0.00004 0.00006 0.00002 -0.00008 D65 -3.13366 -0.00000 -0.00001 -0.00001 -0.00001 -3.13368 D66 3.13720 0.00000 -0.00007 0.00009 0.00002 3.13722 D67 0.00363 -0.00000 -0.00004 0.00003 -0.00002 0.00362 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001445 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-3.381763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5225 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4195 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4828 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2227 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R19 R(15,20) 1.394 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3899 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0842 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3936 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3909 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3928 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8231 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5608 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4756 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0526 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7586 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0667 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1064 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.2669 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6257 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.4652 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3593 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1665 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.279 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.7474 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9716 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0823 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.773 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1447 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.062 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.952 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9861 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9609 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0872 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9519 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4474 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9482 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.6039 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.629 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.2844 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0487 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4632 -DE/DX = 0.0 ! ! A32 A(15,16,25) 120.0165 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5193 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1494 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7843 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0663 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7202 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1109 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1687 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.0313 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1778 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7904 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5868 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7531 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.6585 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4956 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8756 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.7687 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.2606 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0951 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.06 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2957 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 52.5195 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -129.7378 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -68.9163 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 108.8264 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 172.289 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -9.9684 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -10.0735 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.2544 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.5353 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 12.0123 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.0936 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3591 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.535 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7772 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.7056 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1083 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.5911 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.2376 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.0027 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3061 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9341 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3861 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5883 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.878 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.0964 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2519 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7912 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.7224 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2345 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1615 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8981 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7954 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.145 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4412 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.803 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.6183 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1375 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.9246 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.7109 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 0.1544 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -179.4811 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.9296 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.6102 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.1514 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 179.3884 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0005 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8848 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.6368 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4779 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.158 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9577 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.957 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0726 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1609 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.5921 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9548 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2922 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0056 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.5458 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.7485 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 0.2082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125581 -0.147932 0.115490 2 6 0 -0.004579 -0.114276 1.651271 3 6 0 1.315084 0.025580 2.312860 4 6 0 2.474158 0.377355 1.610857 5 6 0 3.682743 0.520462 2.281012 6 6 0 3.748342 0.306490 3.654696 7 6 0 2.599975 -0.046883 4.362168 8 6 0 1.391274 -0.181893 3.697126 9 1 0 0.493086 -0.452594 4.236344 10 1 0 2.650885 -0.215092 5.430833 11 1 0 4.692544 0.415358 4.174585 12 1 0 4.572831 0.799326 1.730986 13 1 0 2.443300 0.549813 0.544195 14 8 0 -1.038062 -0.214150 2.296902 15 6 0 0.486879 -1.411470 -0.472924 16 6 0 0.111535 -2.671452 0.000177 17 6 0 0.640652 -3.824035 -0.568531 18 6 0 1.552472 -3.731506 -1.618306 19 6 0 1.928437 -2.480812 -2.096896 20 6 0 1.396999 -1.327204 -1.525453 21 1 0 1.688708 -0.355263 -1.908252 22 1 0 2.631755 -2.400400 -2.917115 23 1 0 1.965032 -4.630292 -2.060677 24 1 0 0.343342 -4.795427 -0.191803 25 1 0 -0.601628 -2.755452 0.812521 26 8 0 -1.497278 -0.036506 -0.232216 27 1 0 -1.986728 -0.133933 0.604693 28 1 0 0.399401 0.720381 -0.292649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540908 0.000000 3 C 2.633260 1.482825 0.000000 4 C 3.044781 2.527345 1.400002 0.000000 5 C 4.431655 3.794181 2.419035 1.389340 0.000000 6 C 5.266855 4.274947 2.792880 2.409532 1.391796 7 C 5.047093 3.759948 2.419889 2.786669 2.413603 8 C 3.889745 2.477599 1.401799 2.416177 2.783794 9 H 4.178159 2.654191 2.145722 3.392144 3.865756 10 H 5.997179 4.620254 3.400595 3.869683 3.395165 11 H 6.325178 5.358226 3.876233 3.390484 2.148573 12 H 5.057884 4.668372 3.398554 2.144042 1.082843 13 H 2.696254 2.767443 2.162375 1.080954 2.133919 14 O 2.365495 1.222661 2.365379 3.627151 4.777646 15 C 1.522454 2.537015 3.242164 3.389884 4.640050 16 C 2.537257 3.046103 3.751135 4.179893 5.305096 17 C 3.816900 4.371059 4.855596 5.075742 6.020703 18 C 4.320175 5.118485 5.442988 5.306575 6.149956 19 C 3.815229 4.835887 5.109223 4.713212 5.590287 20 C 2.530143 3.677933 4.070550 3.728570 4.809123 21 H 2.725832 3.949114 4.254694 3.679374 4.721546 22 H 4.676879 5.748632 5.913682 5.314442 6.054464 23 H 5.403510 6.168657 6.420857 6.230241 6.952055 24 H 4.681188 5.042930 5.519034 5.877724 6.747228 25 H 2.740736 2.834745 3.695801 4.462318 5.589625 26 O 1.419461 2.404522 3.793501 4.397784 5.784388 27 H 1.924418 2.241568 3.720920 4.601444 5.948208 28 H 1.093687 2.153759 2.847789 2.836480 4.176605 6 7 8 9 10 6 C 0.000000 7 C 1.394323 0.000000 8 C 2.407506 1.386170 0.000000 9 H 3.392818 2.149282 1.082025 0.000000 10 H 2.152005 1.083019 2.143237 2.477762 0.000000 11 H 1.083353 2.151208 3.388666 4.288659 2.478709 12 H 2.150193 3.395784 3.866626 4.948579 4.290896 13 H 3.381945 3.867494 3.403398 4.294195 4.950495 14 O 5.002433 4.186719 2.804165 2.482480 4.840440 15 C 5.534056 5.450265 4.440619 4.805901 6.400671 16 C 5.953991 5.666363 4.637140 4.797293 6.478737 17 C 6.674925 6.512881 5.659016 5.871560 7.284084 18 C 6.995127 7.102097 6.393711 6.793415 7.953744 19 C 6.645444 6.935019 6.256538 6.803222 7.894437 20 C 5.918759 6.144140 5.346690 5.897482 7.155343 21 H 5.968786 6.343791 5.615940 6.260594 7.403216 22 H 7.194631 7.650361 7.085813 7.716205 8.629263 23 H 7.759994 7.916043 7.298613 7.698848 8.722793 24 H 7.240106 6.955553 6.124265 6.204120 7.610405 25 H 6.031226 5.494234 4.349231 4.268971 6.193632 26 O 6.537757 6.155970 4.878996 4.909451 7.022057 27 H 6.510570 5.929928 4.579994 4.409072 6.693704 28 H 5.193096 5.205626 4.209063 4.679362 6.221136 11 12 13 14 15 11 H 0.000000 12 H 2.476478 0.000000 13 H 4.272810 2.450638 0.000000 14 O 6.063152 5.729704 3.971838 0.000000 15 C 6.528725 5.141968 2.951058 3.380970 0.000000 16 C 6.923852 5.911443 4.013680 3.554554 1.397234 17 C 7.542376 6.490398 4.859860 4.905105 2.419351 18 C 7.785507 6.392867 4.878491 5.866133 2.798206 19 C 7.440401 5.692522 4.052794 5.765703 2.420510 20 C 6.810842 5.021198 2.983518 4.666777 1.394000 21 H 6.827723 4.784902 2.720858 5.013831 2.149449 22 H 7.903642 5.967484 4.551916 6.740416 3.398903 23 H 8.472096 7.117449 5.817868 6.892705 3.881587 24 H 8.070514 7.272342 5.789914 5.393517 3.398647 25 H 7.027501 6.344686 4.502040 2.975244 2.154879 26 O 7.611700 6.434205 4.058909 2.576601 2.425974 27 H 7.593321 6.720663 4.482892 1.941642 2.985312 28 H 6.203249 4.638841 2.215158 3.105708 2.141247 16 17 18 19 20 16 C 0.000000 17 C 1.389907 0.000000 18 C 2.412364 1.393558 0.000000 19 C 2.781221 2.408015 1.390911 0.000000 20 C 2.405611 2.778835 2.411112 1.392762 0.000000 21 H 3.390325 3.863373 3.391407 2.147328 1.084573 22 H 3.864656 3.392207 2.150255 1.083458 2.147812 23 H 3.394057 2.151868 1.083381 2.150096 3.394042 24 H 2.145195 1.083476 2.151473 3.391069 3.862303 25 H 1.084233 2.142996 3.391423 3.865406 3.391242 26 O 3.096002 4.362251 4.987510 4.602955 3.422748 27 H 3.347708 4.679362 5.514544 5.304238 4.172652 28 H 3.416599 4.559170 4.786046 3.980063 2.589906 21 22 23 24 25 21 H 0.000000 22 H 2.467737 0.000000 23 H 4.286661 2.480005 0.000000 24 H 4.946844 4.289559 2.479887 0.000000 25 H 4.290588 4.948839 4.284628 2.462343 0.000000 26 O 3.614030 5.463112 6.036037 5.102632 3.047349 27 H 4.457881 6.234612 6.552698 5.271921 2.972214 28 H 2.330128 4.648710 5.848661 5.517015 3.782179 26 27 28 26 O 0.000000 27 H 0.974407 0.000000 28 H 2.043018 2.688622 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 -0.686738 1.279491 -0.877007 2 6 0 0.621073 1.423917 -0.075029 3 6 0 1.631032 0.338406 -0.054599 4 6 0 1.582217 -0.750122 -0.933650 5 6 0 2.567018 -1.729234 -0.891574 6 6 0 3.604170 -1.636292 0.031883 7 6 0 3.659924 -0.557407 0.913380 8 6 0 2.683232 0.425162 0.867567 9 1 0 2.718088 1.268505 1.544572 10 1 0 4.465886 -0.485532 1.633233 11 1 0 4.369109 -2.402724 0.065111 12 1 0 2.524875 -2.564185 -1.579782 13 1 0 0.786065 -0.839125 -1.659378 14 8 0 0.785507 2.464374 0.545706 15 6 0 -1.600838 0.217047 -0.282447 16 6 0 -1.946187 0.251509 1.070996 17 6 0 -2.815110 -0.695105 1.600842 18 6 0 -3.350245 -1.688993 0.783639 19 6 0 -3.013745 -1.727819 -0.565395 20 6 0 -2.142791 -0.778271 -1.094152 21 1 0 -1.890314 -0.809762 -2.148459 22 1 0 -3.430651 -2.493306 -1.208900 23 1 0 -4.026941 -2.426943 1.197436 24 1 0 -3.073978 -0.659175 2.652325 25 1 0 -1.540465 1.023828 1.714792 26 8 0 -1.332897 2.542658 -0.918914 27 1 0 -0.845722 3.105270 -0.289949 28 1 0 -0.434896 0.993164 -1.902065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146665 0.3798370 0.3134733 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14161 -19.13315 -10.28428 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19491 -10.19384 -10.19319 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18265 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08185 -1.02983 -0.88109 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71207 Alpha occ. eigenvalues -- -0.64918 -0.62635 -0.62094 -0.60360 -0.57471 Alpha occ. eigenvalues -- -0.54920 -0.53287 -0.51398 -0.49273 -0.48067 Alpha occ. eigenvalues -- -0.47326 -0.46172 -0.45658 -0.44838 -0.44129 Alpha occ. eigenvalues -- -0.43315 -0.42709 -0.41650 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36877 -0.36658 -0.35934 -0.35388 Alpha occ. eigenvalues -- -0.30484 -0.29166 -0.27825 -0.27541 -0.26759 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01034 0.01345 0.01555 0.01946 0.03380 Alpha virt. eigenvalues -- 0.03644 0.03960 0.04195 0.04346 0.05448 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07089 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08984 0.09673 0.10684 0.10796 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12240 0.12517 Alpha virt. eigenvalues -- 0.12834 0.13300 0.14162 0.14566 0.14904 Alpha virt. eigenvalues -- 0.15175 0.15594 0.15789 0.16233 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16953 0.17576 0.17784 0.18324 Alpha virt. eigenvalues -- 0.18866 0.19128 0.19612 0.19960 0.20140 Alpha virt. eigenvalues -- 0.20688 0.20842 0.21223 0.21414 0.21636 Alpha virt. eigenvalues -- 0.21843 0.22513 0.22707 0.23016 0.23149 Alpha virt. eigenvalues -- 0.23278 0.23755 0.24040 0.24435 0.24821 Alpha virt. eigenvalues -- 0.25137 0.25533 0.26050 0.26625 0.26899 Alpha virt. eigenvalues -- 0.27165 0.27344 0.27783 0.28731 0.29159 Alpha virt. eigenvalues -- 0.29488 0.29935 0.30486 0.31024 0.31298 Alpha virt. eigenvalues -- 0.31918 0.32641 0.32829 0.33768 0.33990 Alpha virt. eigenvalues -- 0.34595 0.35198 0.36167 0.36351 0.37122 Alpha virt. eigenvalues -- 0.39171 0.40716 0.41093 0.43313 0.44322 Alpha virt. eigenvalues -- 0.45664 0.45926 0.47059 0.48629 0.48725 Alpha virt. eigenvalues -- 0.49783 0.50618 0.50746 0.51062 0.51421 Alpha virt. eigenvalues -- 0.51492 0.52009 0.52708 0.53052 0.53385 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55466 0.55694 0.56451 Alpha virt. eigenvalues -- 0.57101 0.57595 0.58932 0.60211 0.60702 Alpha virt. eigenvalues -- 0.61183 0.61447 0.61904 0.62681 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64789 0.65154 Alpha virt. eigenvalues -- 0.65759 0.66554 0.66983 0.67683 0.67931 Alpha virt. eigenvalues -- 0.68705 0.69345 0.70039 0.70838 0.71426 Alpha virt. eigenvalues -- 0.71504 0.72326 0.73522 0.74055 0.75143 Alpha virt. eigenvalues -- 0.75732 0.75974 0.76840 0.77395 0.77848 Alpha virt. eigenvalues -- 0.78782 0.79519 0.79809 0.80234 0.80884 Alpha virt. eigenvalues -- 0.81061 0.81290 0.82097 0.82345 0.82725 Alpha virt. eigenvalues -- 0.83031 0.84094 0.84206 0.84542 0.84861 Alpha virt. eigenvalues -- 0.85739 0.87030 0.87714 0.89738 0.91240 Alpha virt. eigenvalues -- 0.91590 0.93930 0.96390 0.98159 0.99222 Alpha virt. eigenvalues -- 0.99849 1.01897 1.02933 1.04733 1.05648 Alpha virt. eigenvalues -- 1.07719 1.08710 1.08961 1.10646 1.12644 Alpha virt. eigenvalues -- 1.13485 1.13764 1.15230 1.15704 1.16394 Alpha virt. eigenvalues -- 1.17424 1.18422 1.19141 1.19497 1.20890 Alpha virt. eigenvalues -- 1.21245 1.22221 1.23320 1.23710 1.23940 Alpha virt. eigenvalues -- 1.24279 1.26655 1.27766 1.28574 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32332 1.32977 1.33259 1.33734 Alpha virt. eigenvalues -- 1.33826 1.34484 1.34725 1.35114 1.36971 Alpha virt. eigenvalues -- 1.38118 1.39039 1.40772 1.41031 1.42618 Alpha virt. eigenvalues -- 1.44710 1.46542 1.48083 1.49229 1.49308 Alpha virt. eigenvalues -- 1.51375 1.53456 1.54745 1.54974 1.56313 Alpha virt. eigenvalues -- 1.56809 1.57696 1.59860 1.60428 1.61426 Alpha virt. eigenvalues -- 1.63294 1.63888 1.65310 1.65824 1.67515 Alpha virt. eigenvalues -- 1.69484 1.70871 1.71598 1.74209 1.75678 Alpha virt. eigenvalues -- 1.76791 1.77585 1.78279 1.79196 1.80537 Alpha virt. eigenvalues -- 1.83804 1.88345 1.90782 1.93862 1.94366 Alpha virt. eigenvalues -- 1.95062 1.99337 1.99751 2.02524 2.04691 Alpha virt. eigenvalues -- 2.08742 2.11268 2.12342 2.16860 2.18914 Alpha virt. eigenvalues -- 2.19795 2.22332 2.23739 2.25737 2.31204 Alpha virt. eigenvalues -- 2.33173 2.33878 2.34078 2.35781 2.39933 Alpha virt. eigenvalues -- 2.43368 2.46808 2.49013 2.56252 2.58803 Alpha virt. eigenvalues -- 2.60043 2.63639 2.64305 2.64585 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66747 2.68112 2.68406 2.73626 Alpha virt. eigenvalues -- 2.74024 2.74857 2.75401 2.76872 2.77023 Alpha virt. eigenvalues -- 2.77417 2.78289 2.81042 2.82776 2.82967 Alpha virt. eigenvalues -- 2.83895 2.84228 2.84934 2.87916 2.89463 Alpha virt. eigenvalues -- 2.90360 2.91699 2.92534 2.96145 2.97639 Alpha virt. eigenvalues -- 2.99417 3.00187 3.01684 3.04649 3.06227 Alpha virt. eigenvalues -- 3.07591 3.09701 3.10429 3.11764 3.12314 Alpha virt. eigenvalues -- 3.13623 3.14283 3.15763 3.16469 3.18353 Alpha virt. eigenvalues -- 3.18657 3.22038 3.23765 3.25927 3.27951 Alpha virt. eigenvalues -- 3.28364 3.28928 3.29654 3.30238 3.30532 Alpha virt. eigenvalues -- 3.31543 3.32172 3.33374 3.35026 3.35241 Alpha virt. eigenvalues -- 3.36521 3.38226 3.40977 3.41816 3.43772 Alpha virt. eigenvalues -- 3.44782 3.45270 3.46398 3.47911 3.48608 Alpha virt. eigenvalues -- 3.49193 3.51147 3.52626 3.55143 3.55885 Alpha virt. eigenvalues -- 3.56135 3.56721 3.57849 3.58224 3.58664 Alpha virt. eigenvalues -- 3.59943 3.60901 3.61673 3.62389 3.63399 Alpha virt. eigenvalues -- 3.64194 3.65306 3.66801 3.68010 3.69697 Alpha virt. eigenvalues -- 3.69967 3.72043 3.74018 3.74835 3.75334 Alpha virt. eigenvalues -- 3.75684 3.76156 3.76730 3.77192 3.80099 Alpha virt. eigenvalues -- 3.82998 3.84948 3.85068 3.86877 3.88979 Alpha virt. eigenvalues -- 3.89543 3.91065 3.92178 3.92985 3.93532 Alpha virt. eigenvalues -- 3.94486 3.94837 3.96555 3.97674 4.00350 Alpha virt. eigenvalues -- 4.03783 4.07847 4.10078 4.11255 4.12685 Alpha virt. eigenvalues -- 4.15270 4.18833 4.28694 4.37678 4.53014 Alpha virt. eigenvalues -- 4.53217 4.56760 4.58483 4.64370 4.66584 Alpha virt. eigenvalues -- 4.81744 4.82809 4.87294 4.92969 5.10725 Alpha virt. eigenvalues -- 5.14967 5.28579 5.29572 5.34372 5.61114 Alpha virt. eigenvalues -- 5.78352 6.05316 6.80855 6.87898 6.91196 Alpha virt. eigenvalues -- 7.02912 7.03854 7.09652 7.21283 7.24654 Alpha virt. eigenvalues -- 7.26924 7.40502 23.66892 23.68505 23.90078 Alpha virt. eigenvalues -- 23.98461 23.99847 24.00286 24.04196 24.08302 Alpha virt. eigenvalues -- 24.09383 24.11177 24.13430 24.14089 24.17331 Alpha virt. eigenvalues -- 24.19997 50.02004 50.03646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.403193 -0.985212 -0.704231 0.434561 0.068498 -0.004573 2 C -0.985212 9.042267 -2.930281 0.160504 0.202375 0.052344 3 C -0.704231 -2.930281 10.388682 -0.438714 -0.112752 -0.739560 4 C 0.434561 0.160504 -0.438714 9.257474 -1.347457 0.326429 5 C 0.068498 0.202375 -0.112752 -1.347457 7.607738 0.029707 6 C -0.004573 0.052344 -0.739560 0.326429 0.029707 5.428309 7 C -0.145882 -0.642699 0.771113 -0.478099 0.497065 0.138900 8 C -0.436111 0.797681 -1.463693 -1.672630 -0.829431 0.463945 9 H 0.003234 0.014619 -0.122798 0.005650 -0.008404 0.029325 10 H 0.000462 0.004207 0.023089 -0.009972 0.023835 -0.083757 11 H 0.000374 0.000192 -0.004489 0.034987 -0.081226 0.453439 12 H 0.000562 0.000649 0.035493 -0.067554 0.442769 -0.084308 13 H 0.004044 -0.012213 -0.080490 0.406253 -0.014724 0.019065 14 O -0.058480 0.421485 0.026912 -0.004671 -0.002482 -0.007420 15 C -3.211210 0.321002 0.155113 0.324190 -0.123193 -0.015777 16 C -0.976253 0.179438 0.744829 -0.299109 -0.204077 -0.027534 17 C 0.109792 -0.130305 0.034180 -0.087021 -0.027652 0.002831 18 C 0.070794 -0.003511 0.038945 -0.021941 -0.003383 -0.001623 19 C -0.303855 -0.075113 0.008321 -0.046194 0.009268 0.007574 20 C 1.927046 -0.226979 -0.450186 0.064972 0.297020 0.022603 21 H 0.001273 0.006446 -0.017160 0.003283 0.006725 0.000215 22 H 0.005241 0.001668 -0.000230 -0.000004 -0.000264 -0.000026 23 H 0.001147 -0.000482 0.000119 -0.000104 -0.000005 -0.000001 24 H 0.003611 0.000649 -0.000134 0.000098 -0.000046 -0.000001 25 H 0.013284 0.013615 -0.015413 -0.004434 -0.000542 0.000037 26 O 0.461759 -0.104165 0.018049 -0.010619 -0.009769 -0.000816 27 H 0.040069 -0.092993 0.019564 -0.002613 0.001198 0.000226 28 H 0.557953 -0.055153 -0.011313 -0.026475 0.018347 0.000582 7 8 9 10 11 12 1 C -0.145882 -0.436111 0.003234 0.000462 0.000374 0.000562 2 C -0.642699 0.797681 0.014619 0.004207 0.000192 0.000649 3 C 0.771113 -1.463693 -0.122798 0.023089 -0.004489 0.035493 4 C -0.478099 -1.672630 0.005650 -0.009972 0.034987 -0.067554 5 C 0.497065 -0.829431 -0.008404 0.023835 -0.081226 0.442769 6 C 0.138900 0.463945 0.029325 -0.083757 0.453439 -0.084308 7 C 6.622170 -0.858768 -0.076618 0.439256 -0.081539 0.021213 8 C -0.858768 9.504454 0.496248 -0.052389 0.022269 -0.003763 9 H -0.076618 0.496248 0.529950 -0.005236 -0.000320 0.000083 10 H 0.439256 -0.052389 -0.005236 0.551828 -0.004997 -0.000332 11 H -0.081539 0.022269 -0.000320 -0.004997 0.550466 -0.004946 12 H 0.021213 -0.003763 0.000083 -0.000332 -0.004946 0.551030 13 H -0.002889 0.009466 -0.000328 0.000096 -0.000373 -0.005212 14 O 0.030873 -0.136125 0.005972 0.000094 -0.000003 0.000019 15 C -0.063993 -0.326713 0.000039 0.000083 -0.000219 0.000797 16 C 0.096971 0.148858 0.000304 -0.000126 -0.000006 -0.000106 17 C 0.015676 0.108772 0.000368 0.000009 -0.000024 -0.000003 18 C 0.007461 0.014643 0.000001 -0.000009 0.000012 0.000014 19 C -0.010634 0.052816 0.000062 0.000003 -0.000042 -0.000057 20 C -0.019921 -0.005832 -0.000441 -0.000023 0.000117 -0.000500 21 H -0.000082 -0.002337 0.000000 -0.000000 0.000000 -0.000004 22 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000002 -0.000028 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000025 -0.000235 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.001240 0.003971 0.000020 0.000000 -0.000000 0.000000 26 O 0.007789 0.003302 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000497 0.018658 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001890 0.027127 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004044 -0.058480 -3.211210 -0.976253 0.109792 0.070794 2 C -0.012213 0.421485 0.321002 0.179438 -0.130305 -0.003511 3 C -0.080490 0.026912 0.155113 0.744829 0.034180 0.038945 4 C 0.406253 -0.004671 0.324190 -0.299109 -0.087021 -0.021941 5 C -0.014724 -0.002482 -0.123193 -0.204077 -0.027652 -0.003383 6 C 0.019065 -0.007420 -0.015777 -0.027534 0.002831 -0.001623 7 C -0.002889 0.030873 -0.063993 0.096971 0.015676 0.007461 8 C 0.009466 -0.136125 -0.326713 0.148858 0.108772 0.014643 9 H -0.000328 0.005972 0.000039 0.000304 0.000368 0.000001 10 H 0.000096 0.000094 0.000083 -0.000126 0.000009 -0.000009 11 H -0.000373 -0.000003 -0.000219 -0.000006 -0.000024 0.000012 12 H -0.005212 0.000019 0.000797 -0.000106 -0.000003 0.000014 13 H 0.554815 0.000371 -0.008051 -0.011535 0.001370 -0.000772 14 O 0.000371 8.213337 0.064673 -0.098341 0.004494 -0.000204 15 C -0.008051 0.064673 12.539763 0.085749 -0.512767 -0.970335 16 C -0.011535 -0.098341 0.085749 11.529953 -1.579983 0.268100 17 C 0.001370 0.004494 -0.512767 -1.579983 7.418908 0.218821 18 C -0.000772 -0.000204 -0.970335 0.268100 0.218821 5.586832 19 C 0.002900 0.003645 0.591100 -0.493055 0.609622 0.047476 20 C 0.018480 0.026653 -3.706288 -3.067112 -0.250011 0.531527 21 H 0.001217 -0.000108 -0.082633 -0.000930 -0.000704 0.017126 22 H 0.000016 -0.000003 0.005948 -0.020999 0.027717 -0.076706 23 H -0.000000 -0.000000 -0.009327 0.036959 -0.089156 0.460697 24 H 0.000001 0.000007 0.033117 -0.079145 0.455430 -0.087750 25 H 0.000016 0.000612 -0.052497 0.438871 -0.102976 0.022045 26 O 0.000451 -0.047760 -0.063565 -0.103122 0.047057 0.005436 27 H -0.000142 0.059550 -0.019123 -0.046888 0.000397 -0.000300 28 H 0.001667 0.001439 -0.277769 -0.058283 0.009541 -0.000390 19 20 21 22 23 24 1 C -0.303855 1.927046 0.001273 0.005241 0.001147 0.003611 2 C -0.075113 -0.226979 0.006446 0.001668 -0.000482 0.000649 3 C 0.008321 -0.450186 -0.017160 -0.000230 0.000119 -0.000134 4 C -0.046194 0.064972 0.003283 -0.000004 -0.000104 0.000098 5 C 0.009268 0.297020 0.006725 -0.000264 -0.000005 -0.000046 6 C 0.007574 0.022603 0.000215 -0.000026 -0.000001 -0.000001 7 C -0.010634 -0.019921 -0.000082 0.000020 -0.000002 0.000025 8 C 0.052816 -0.005832 -0.002337 0.000061 -0.000028 -0.000235 9 H 0.000062 -0.000441 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000003 -0.000023 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000042 0.000117 0.000000 0.000000 -0.000000 0.000000 12 H -0.000057 -0.000500 -0.000004 -0.000000 0.000000 -0.000000 13 H 0.002900 0.018480 0.001217 0.000016 -0.000000 0.000001 14 O 0.003645 0.026653 -0.000108 -0.000003 -0.000000 0.000007 15 C 0.591100 -3.706288 -0.082633 0.005948 -0.009327 0.033117 16 C -0.493055 -3.067112 -0.000930 -0.020999 0.036959 -0.079145 17 C 0.609622 -0.250011 -0.000704 0.027717 -0.089156 0.455430 18 C 0.047476 0.531527 0.017126 -0.076706 0.460697 -0.087750 19 C 6.142765 -0.662174 -0.060607 0.435187 -0.085063 0.027316 20 C -0.662174 11.212012 0.466327 -0.034308 0.027976 -0.010541 21 H -0.060607 0.466327 0.548970 -0.005219 -0.000385 0.000091 22 H 0.435187 -0.034308 -0.005219 0.559444 -0.005054 -0.000362 23 H -0.085063 0.027976 -0.000385 -0.005054 0.560694 -0.004968 24 H 0.027316 -0.010541 0.000091 -0.000362 -0.004968 0.560011 25 H -0.011301 0.040183 -0.000339 0.000084 -0.000360 -0.005306 26 O -0.031485 0.009425 0.000975 0.000038 -0.000010 0.000063 27 H 0.006062 0.052883 -0.000011 -0.000001 0.000000 -0.000003 28 H 0.011938 0.140079 0.006567 -0.000056 -0.000004 0.000020 25 26 27 28 1 C 0.013284 0.461759 0.040069 0.557953 2 C 0.013615 -0.104165 -0.092993 -0.055153 3 C -0.015413 0.018049 0.019564 -0.011313 4 C -0.004434 -0.010619 -0.002613 -0.026475 5 C -0.000542 -0.009769 0.001198 0.018347 6 C 0.000037 -0.000816 0.000226 0.000582 7 C -0.001240 0.007789 0.000497 -0.001890 8 C 0.003971 0.003302 0.018658 0.027127 9 H 0.000020 0.000072 -0.000015 0.000040 10 H 0.000000 -0.000000 -0.000000 -0.000001 11 H -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000002 -0.000000 -0.000007 13 H 0.000016 0.000451 -0.000142 0.001667 14 O 0.000612 -0.047760 0.059550 0.001439 15 C -0.052497 -0.063565 -0.019123 -0.277769 16 C 0.438871 -0.103122 -0.046888 -0.058283 17 C -0.102976 0.047057 0.000397 0.009541 18 C 0.022045 0.005436 -0.000300 -0.000390 19 C -0.011301 -0.031485 0.006062 0.011938 20 C 0.040183 0.009425 0.052883 0.140079 21 H -0.000339 0.000975 -0.000011 0.006567 22 H 0.000084 0.000038 -0.000001 -0.000056 23 H -0.000360 -0.000010 0.000000 -0.000004 24 H -0.005306 0.000063 -0.000003 0.000020 25 H 0.544283 -0.000924 -0.000789 -0.000189 26 O -0.000924 8.025471 0.266023 -0.065113 27 H -0.000789 0.266023 0.409651 0.008450 28 H -0.000189 -0.065113 0.008450 0.580775 Mulliken charges: 1 1 C -0.281091 2 C 0.039964 3 C 0.827037 4 C -0.500788 5 C -0.439137 6 C -0.010137 7 C -0.264774 8 C 0.115785 9 H 0.128174 10 H 0.113881 11 H 0.116331 12 H 0.114164 13 H 0.116498 14 O -0.504534 15 C 1.321883 16 C -0.463426 17 C -0.284381 18 C -0.123006 19 C -0.176478 20 C -0.402987 21 H 0.111301 22 H 0.107809 23 H 0.107357 24 H 0.108055 25 H 0.119290 26 O -0.408558 27 H 0.279651 28 H 0.132115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148976 2 C 0.039964 3 C 0.827037 4 C -0.384290 5 C -0.324973 6 C 0.106195 7 C -0.150893 8 C 0.243959 14 O -0.504534 15 C 1.321883 16 C -0.344137 17 C -0.176326 18 C -0.015648 19 C -0.068669 20 C -0.291686 26 O -0.128906 Electronic spatial extent (au): = 3683.0477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3184 Y= -5.0373 Z= -0.1464 Tot= 5.5471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4162 YY= -98.3568 ZZ= -87.2790 XY= 1.8472 XZ= -1.6506 YZ= 5.2129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2678 YY= -7.6727 ZZ= 3.4050 XY= 1.8472 XZ= -1.6506 YZ= 5.2129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1860 YYY= -17.3452 ZZZ= 0.4312 XYY= 4.9866 XXY= -47.7711 XXZ= 28.0645 XZZ= -5.9184 YZZ= -4.1273 YYZ= -2.4030 XYZ= -4.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.7345 YYYY= -1250.3140 ZZZZ= -548.6461 XXXY= -1.8774 XXXZ= 55.3493 YYYX= -11.8710 YYYZ= 34.3336 ZZZX= -3.7857 ZZZY= 17.1087 XXYY= -678.1872 XXZZ= -595.5237 YYZZ= -310.7561 XXYZ= 11.9358 YYXZ= -33.5931 ZZXY= 20.3225 N-N= 1.011004091701D+03 E-N=-3.632385602498D+03 KE= 6.885201217489D+02 B after Tr= 0.125698 0.125403 -0.093929 Rot= 0.999698 -0.002581 0.015820 0.018629 Ang= -2.82 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,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,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,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54090845 B2=1.48282509 B3=1.40000216 B4=1.38933958 B5=1.3917961 B6=1.3943227 B7=1.40179929 B8=1.08202467 B9=1.08301933 B10=1.0833529 B11=1.08284334 B12=1.08095356 B13=1.22266108 B14=1.52245367 B15=1.3972339 B16=1.38990659 B17=1.39355829 B18=1.39091065 B19=1.39399975 B20=1.0845727 B21=1.08345752 B22=1.08338133 B23=1.0834762 B24=1.08423284 B25=1.41946093 B26=0.97440704 B27=1.09368712 A1=121.10640916 A2=122.46518577 A3=120.27899561 A4=120.08228134 A5=120.06196475 A6=119.16645831 A7=118.94824246 A8=119.95187588 A9=119.98605388 A10=119.77302787 A11=118.97164713 A12=117.26691282 A13=111.82306047 A14=120.62903282 A15=120.46319896 A16=120.14935482 A17=119.72024049 A18=119.04873038 A19=119.75313489 A20=119.79041607 A21=120.16874932 A22=120.06626381 A23=120.01647755 A24=108.56078678 A25=105.49555453 A26=108.47559349 D1=12.01228143 D2=178.77716117 D3=0.38610773 D4=-0.25186707 D5=-0.1083385 D6=179.93409113 D7=-179.61828457 D8=179.79540886 D9=-179.58828753 D10=179.87799584 D11=-179.64427821 D12=67.87562129 D13=52.51947882 D14=177.92464212 D15=-0.00052193 D16=-0.15799004 D17=0.15437848 D18=179.3883506 D19=179.74845539 D20=-179.95477541 D21=179.95698018 D22=-179.48111849 D23=-169.26057638 D24=-10.07351749 D25=-52.05997475 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin J (PCM=ethanol)\\0,1\C,-0.12558085 35,-0.1479322351,0.1154896512\C,-0.0045789775,-0.1142762544,1.65127110 23\C,1.3150840624,0.0255802418,2.3128599978\C,2.474157876,0.3773554117 ,1.6108570187\C,3.6827429219,0.5204619133,2.2810116092\C,3.7483423177, 0.306489715,3.6546960733\C,2.5999754082,-0.0468828295,4.3621683888\C,1 .3912744139,-0.1818931717,3.6971255322\H,0.4930864167,-0.4525944794,4. 2363439573\H,2.6508849419,-0.2150924498,5.4308332578\H,4.6925436699,0. 4153581158,4.1745854747\H,4.5728305338,0.7993260031,1.730985647\H,2.44 33001284,0.5498126342,0.544195453\O,-1.0380616925,-0.2141496297,2.2969 017244\C,0.4868794698,-1.4114697432,-0.4729238819\C,0.1115354662,-2.67 14519849,0.0001767332\C,0.6406520824,-3.8240347998,-0.5685312729\C,1.5 524723886,-3.7315058203,-1.6183059301\C,1.9284371453,-2.4808123357,-2. 0968962907\C,1.3969991661,-1.3272039106,-1.5254525981\H,1.688707962,-0 .3552632802,-1.9082519412\H,2.6317545044,-2.4003999987,-2.917115008\H, 1.965032176,-4.6302921954,-2.0606774652\H,0.343341712,-4.7954271056,-0 .1918029825\H,-0.6016278386,-2.7554520967,0.8125208325\O,-1.4972784113 ,-0.0365056412,-0.2322160645\H,-1.9867279058,-0.1339330876,0.604692630 8\H,0.3994010884,0.7203813462,-0.2926488094\\Version=ES64L-G16RevC.01\ State=1-A\HF=-691.3753934\RMSD=3.157e-09\RMSF=1.970e-05\Dipole=2.14291 41,-0.124271,0.3941702\Quadrupole=-4.0031218,1.3151662,2.6879557,5.151 143,-1.7326079,0.946286\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 14 hours 30 minutes 24.8 seconds. Elapsed time: 0 days 1 hours 12 minutes 51.6 seconds. File lengths (MBytes): RWF= 252 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 05:51:22 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.chk" -------------------------------- C14H12O2 benzoin J (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1255808535,-0.1479322351,0.1154896512 C,0,-0.0045789775,-0.1142762544,1.6512711023 C,0,1.3150840624,0.0255802418,2.3128599978 C,0,2.474157876,0.3773554117,1.6108570187 C,0,3.6827429219,0.5204619133,2.2810116092 C,0,3.7483423177,0.306489715,3.6546960733 C,0,2.5999754082,-0.0468828295,4.3621683888 C,0,1.3912744139,-0.1818931717,3.6971255322 H,0,0.4930864167,-0.4525944794,4.2363439573 H,0,2.6508849419,-0.2150924498,5.4308332578 H,0,4.6925436699,0.4153581158,4.1745854747 H,0,4.5728305338,0.7993260031,1.730985647 H,0,2.4433001284,0.5498126342,0.544195453 O,0,-1.0380616925,-0.2141496297,2.2969017244 C,0,0.4868794698,-1.4114697432,-0.4729238819 C,0,0.1115354662,-2.6714519849,0.0001767332 C,0,0.6406520824,-3.8240347998,-0.5685312729 C,0,1.5524723886,-3.7315058203,-1.6183059301 C,0,1.9284371453,-2.4808123357,-2.0968962907 C,0,1.3969991661,-1.3272039106,-1.5254525981 H,0,1.688707962,-0.3552632802,-1.9082519412 H,0,2.6317545044,-2.4003999987,-2.917115008 H,0,1.965032176,-4.6302921954,-2.0606774652 H,0,0.343341712,-4.7954271056,-0.1918029825 H,0,-0.6016278386,-2.7554520967,0.8125208325 O,0,-1.4972784113,-0.0365056412,-0.2322160645 H,0,-1.9867279058,-0.1339330876,0.6046926308 H,0,0.3994010884,0.7203813462,-0.2926488094 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5409 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5225 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4195 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4828 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2227 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3918 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3943 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.083 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.394 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3899 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0842 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3936 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3909 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3928 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0846 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9744 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.8231 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 108.5608 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.4756 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 111.0526 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.7586 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 108.0667 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1064 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.2669 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.6257 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.4652 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3593 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1665 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.279 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.7474 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.9716 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0823 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.773 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1447 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.062 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.952 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.9861 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9609 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0872 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9519 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4474 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.9482 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.6039 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.629 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.2844 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.0487 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.4632 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 120.0165 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.5193 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.1494 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.7843 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.0663 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7202 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1109 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.1687 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.0313 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.1778 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7904 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.5868 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.7531 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.6585 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 105.4956 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 67.8756 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -111.7687 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -169.2606 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 11.0951 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) -52.06 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) 128.2957 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 52.5195 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -129.7378 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -68.9163 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 108.8264 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 172.289 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -9.9684 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -10.0735 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) 113.2544 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -127.5353 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 12.0123 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.0936 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -168.3591 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 10.535 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 178.7772 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -0.7056 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.1083 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -179.5911 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -179.2376 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.0027 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.3061 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9341 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.3861 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.5883 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 179.878 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -0.0964 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.2519 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.7912 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.7224 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2345 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.1615 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8981 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7954 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.145 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.4412 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.803 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.6183 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.1375 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) 177.9246 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) -1.7109 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) 0.1544 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) -179.4811 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) -177.9296 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) 1.6102 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.1514 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) 179.3884 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) -0.0005 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.8848 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) 179.6368 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) -0.4779 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.158 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9577 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) 179.957 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.0726 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) 0.1609 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.5921 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) -179.9548 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.2922 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0056 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.5458 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.7485 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) 0.2082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.125581 -0.147932 0.115490 2 6 0 -0.004579 -0.114276 1.651271 3 6 0 1.315084 0.025580 2.312860 4 6 0 2.474158 0.377355 1.610857 5 6 0 3.682743 0.520462 2.281012 6 6 0 3.748342 0.306490 3.654696 7 6 0 2.599975 -0.046883 4.362168 8 6 0 1.391274 -0.181893 3.697126 9 1 0 0.493086 -0.452594 4.236344 10 1 0 2.650885 -0.215092 5.430833 11 1 0 4.692544 0.415358 4.174585 12 1 0 4.572831 0.799326 1.730986 13 1 0 2.443300 0.549813 0.544195 14 8 0 -1.038062 -0.214150 2.296902 15 6 0 0.486879 -1.411470 -0.472924 16 6 0 0.111535 -2.671452 0.000177 17 6 0 0.640652 -3.824035 -0.568531 18 6 0 1.552472 -3.731506 -1.618306 19 6 0 1.928437 -2.480812 -2.096896 20 6 0 1.396999 -1.327204 -1.525453 21 1 0 1.688708 -0.355263 -1.908252 22 1 0 2.631755 -2.400400 -2.917115 23 1 0 1.965032 -4.630292 -2.060677 24 1 0 0.343342 -4.795427 -0.191803 25 1 0 -0.601628 -2.755452 0.812521 26 8 0 -1.497278 -0.036506 -0.232216 27 1 0 -1.986728 -0.133933 0.604693 28 1 0 0.399401 0.720381 -0.292649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540908 0.000000 3 C 2.633260 1.482825 0.000000 4 C 3.044781 2.527345 1.400002 0.000000 5 C 4.431655 3.794181 2.419035 1.389340 0.000000 6 C 5.266855 4.274947 2.792880 2.409532 1.391796 7 C 5.047093 3.759948 2.419889 2.786669 2.413603 8 C 3.889745 2.477599 1.401799 2.416177 2.783794 9 H 4.178159 2.654191 2.145722 3.392144 3.865756 10 H 5.997179 4.620254 3.400595 3.869683 3.395165 11 H 6.325178 5.358226 3.876233 3.390484 2.148573 12 H 5.057884 4.668372 3.398554 2.144042 1.082843 13 H 2.696254 2.767443 2.162375 1.080954 2.133919 14 O 2.365495 1.222661 2.365379 3.627151 4.777646 15 C 1.522454 2.537015 3.242164 3.389884 4.640050 16 C 2.537257 3.046103 3.751135 4.179893 5.305096 17 C 3.816900 4.371059 4.855596 5.075742 6.020703 18 C 4.320175 5.118485 5.442988 5.306575 6.149956 19 C 3.815229 4.835887 5.109223 4.713212 5.590287 20 C 2.530143 3.677933 4.070550 3.728570 4.809123 21 H 2.725832 3.949114 4.254694 3.679374 4.721546 22 H 4.676879 5.748632 5.913682 5.314442 6.054464 23 H 5.403510 6.168657 6.420857 6.230241 6.952055 24 H 4.681188 5.042930 5.519034 5.877724 6.747228 25 H 2.740736 2.834745 3.695801 4.462318 5.589625 26 O 1.419461 2.404522 3.793501 4.397784 5.784388 27 H 1.924418 2.241568 3.720920 4.601444 5.948208 28 H 1.093687 2.153759 2.847789 2.836480 4.176605 6 7 8 9 10 6 C 0.000000 7 C 1.394323 0.000000 8 C 2.407506 1.386170 0.000000 9 H 3.392818 2.149282 1.082025 0.000000 10 H 2.152005 1.083019 2.143237 2.477762 0.000000 11 H 1.083353 2.151208 3.388666 4.288659 2.478709 12 H 2.150193 3.395784 3.866626 4.948579 4.290896 13 H 3.381945 3.867494 3.403398 4.294195 4.950495 14 O 5.002433 4.186719 2.804165 2.482480 4.840440 15 C 5.534056 5.450265 4.440619 4.805901 6.400671 16 C 5.953991 5.666363 4.637140 4.797293 6.478737 17 C 6.674925 6.512881 5.659016 5.871560 7.284084 18 C 6.995127 7.102097 6.393711 6.793415 7.953744 19 C 6.645444 6.935019 6.256538 6.803222 7.894437 20 C 5.918759 6.144140 5.346690 5.897482 7.155343 21 H 5.968786 6.343791 5.615940 6.260594 7.403216 22 H 7.194631 7.650361 7.085813 7.716205 8.629263 23 H 7.759994 7.916043 7.298613 7.698848 8.722793 24 H 7.240106 6.955553 6.124265 6.204120 7.610405 25 H 6.031226 5.494234 4.349231 4.268971 6.193632 26 O 6.537757 6.155970 4.878996 4.909451 7.022057 27 H 6.510570 5.929928 4.579994 4.409072 6.693704 28 H 5.193096 5.205626 4.209063 4.679362 6.221136 11 12 13 14 15 11 H 0.000000 12 H 2.476478 0.000000 13 H 4.272810 2.450638 0.000000 14 O 6.063152 5.729704 3.971838 0.000000 15 C 6.528725 5.141968 2.951058 3.380970 0.000000 16 C 6.923852 5.911443 4.013680 3.554554 1.397234 17 C 7.542376 6.490398 4.859860 4.905105 2.419351 18 C 7.785507 6.392867 4.878491 5.866133 2.798206 19 C 7.440401 5.692522 4.052794 5.765703 2.420510 20 C 6.810842 5.021198 2.983518 4.666777 1.394000 21 H 6.827723 4.784902 2.720858 5.013831 2.149449 22 H 7.903642 5.967484 4.551916 6.740416 3.398903 23 H 8.472096 7.117449 5.817868 6.892705 3.881587 24 H 8.070514 7.272342 5.789914 5.393517 3.398647 25 H 7.027501 6.344686 4.502040 2.975244 2.154879 26 O 7.611700 6.434205 4.058909 2.576601 2.425974 27 H 7.593321 6.720663 4.482892 1.941642 2.985312 28 H 6.203249 4.638841 2.215158 3.105708 2.141247 16 17 18 19 20 16 C 0.000000 17 C 1.389907 0.000000 18 C 2.412364 1.393558 0.000000 19 C 2.781221 2.408015 1.390911 0.000000 20 C 2.405611 2.778835 2.411112 1.392762 0.000000 21 H 3.390325 3.863373 3.391407 2.147328 1.084573 22 H 3.864656 3.392207 2.150255 1.083458 2.147812 23 H 3.394057 2.151868 1.083381 2.150096 3.394042 24 H 2.145195 1.083476 2.151473 3.391069 3.862303 25 H 1.084233 2.142996 3.391423 3.865406 3.391242 26 O 3.096002 4.362251 4.987510 4.602955 3.422748 27 H 3.347708 4.679362 5.514544 5.304238 4.172652 28 H 3.416599 4.559170 4.786046 3.980063 2.589906 21 22 23 24 25 21 H 0.000000 22 H 2.467737 0.000000 23 H 4.286661 2.480005 0.000000 24 H 4.946844 4.289559 2.479887 0.000000 25 H 4.290588 4.948839 4.284628 2.462343 0.000000 26 O 3.614030 5.463112 6.036037 5.102632 3.047349 27 H 4.457881 6.234612 6.552698 5.271921 2.972214 28 H 2.330128 4.648710 5.848661 5.517015 3.782179 26 27 28 26 O 0.000000 27 H 0.974407 0.000000 28 H 2.043018 2.688622 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 -0.686738 1.279491 -0.877007 2 6 0 0.621073 1.423917 -0.075029 3 6 0 1.631032 0.338406 -0.054599 4 6 0 1.582217 -0.750122 -0.933650 5 6 0 2.567018 -1.729234 -0.891574 6 6 0 3.604170 -1.636292 0.031883 7 6 0 3.659924 -0.557407 0.913380 8 6 0 2.683232 0.425162 0.867567 9 1 0 2.718088 1.268505 1.544572 10 1 0 4.465886 -0.485532 1.633233 11 1 0 4.369109 -2.402724 0.065111 12 1 0 2.524875 -2.564185 -1.579782 13 1 0 0.786065 -0.839125 -1.659378 14 8 0 0.785507 2.464374 0.545706 15 6 0 -1.600838 0.217047 -0.282447 16 6 0 -1.946187 0.251509 1.070996 17 6 0 -2.815110 -0.695105 1.600842 18 6 0 -3.350245 -1.688993 0.783639 19 6 0 -3.013745 -1.727819 -0.565395 20 6 0 -2.142791 -0.778271 -1.094152 21 1 0 -1.890314 -0.809762 -2.148459 22 1 0 -3.430651 -2.493306 -1.208900 23 1 0 -4.026941 -2.426943 1.197436 24 1 0 -3.073978 -0.659175 2.652325 25 1 0 -1.540465 1.023828 1.714792 26 8 0 -1.332897 2.542658 -0.918914 27 1 0 -0.845722 3.105270 -0.289949 28 1 0 -0.434896 0.993164 -1.902065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8146665 0.3798370 0.3134733 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.0040917014 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 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.50D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632221/Gau-8315.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. Inv3: Mode=1 IEnd= 14061675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.23D-14 for 178. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1717 151. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 178. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2062 1365. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.375393365 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.19424018D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.17D+02 7.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.59D+01 8.25D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 4.50D-01 6.67D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 1.81D-03 3.03D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 4.58D-06 1.74D-04. 80 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 7.58D-09 6.23D-06. 34 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.17D-11 2.32D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 1.58D-14 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 537 with 87 vectors. Isotropic polarizability for W= 0.000000 229.16 Bohr**3. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14161 -19.13315 -10.28428 -10.24651 -10.20226 Alpha occ. eigenvalues -- -10.19724 -10.19491 -10.19384 -10.19319 -10.18945 Alpha occ. eigenvalues -- -10.18898 -10.18397 -10.18367 -10.18265 -10.18242 Alpha occ. eigenvalues -- -10.18174 -1.08185 -1.02983 -0.88109 -0.87181 Alpha occ. eigenvalues -- -0.79756 -0.77387 -0.76780 -0.75933 -0.71207 Alpha occ. eigenvalues -- -0.64918 -0.62635 -0.62094 -0.60360 -0.57471 Alpha occ. eigenvalues -- -0.54920 -0.53287 -0.51398 -0.49273 -0.48067 Alpha occ. eigenvalues -- -0.47326 -0.46172 -0.45658 -0.44838 -0.44129 Alpha occ. eigenvalues -- -0.43315 -0.42709 -0.41650 -0.38397 -0.38180 Alpha occ. eigenvalues -- -0.38048 -0.36877 -0.36658 -0.35934 -0.35388 Alpha occ. eigenvalues -- -0.30484 -0.29166 -0.27825 -0.27541 -0.26759 Alpha occ. eigenvalues -- -0.25982 Alpha virt. eigenvalues -- -0.08462 -0.03480 -0.02537 -0.02296 -0.00175 Alpha virt. eigenvalues -- 0.01034 0.01345 0.01555 0.01946 0.03380 Alpha virt. eigenvalues -- 0.03644 0.03960 0.04195 0.04346 0.05448 Alpha virt. eigenvalues -- 0.05711 0.06469 0.07089 0.07554 0.07807 Alpha virt. eigenvalues -- 0.08218 0.08984 0.09673 0.10684 0.10796 Alpha virt. eigenvalues -- 0.11020 0.11313 0.11791 0.12240 0.12517 Alpha virt. eigenvalues -- 0.12834 0.13300 0.14162 0.14566 0.14904 Alpha virt. eigenvalues -- 0.15175 0.15594 0.15789 0.16233 0.16273 Alpha virt. eigenvalues -- 0.16396 0.16953 0.17576 0.17784 0.18324 Alpha virt. eigenvalues -- 0.18866 0.19128 0.19612 0.19960 0.20140 Alpha virt. eigenvalues -- 0.20688 0.20842 0.21223 0.21414 0.21636 Alpha virt. eigenvalues -- 0.21843 0.22513 0.22707 0.23016 0.23149 Alpha virt. eigenvalues -- 0.23278 0.23755 0.24040 0.24435 0.24821 Alpha virt. eigenvalues -- 0.25137 0.25533 0.26050 0.26625 0.26899 Alpha virt. eigenvalues -- 0.27165 0.27344 0.27783 0.28731 0.29159 Alpha virt. eigenvalues -- 0.29488 0.29935 0.30486 0.31024 0.31298 Alpha virt. eigenvalues -- 0.31918 0.32641 0.32829 0.33768 0.33990 Alpha virt. eigenvalues -- 0.34595 0.35198 0.36167 0.36351 0.37122 Alpha virt. eigenvalues -- 0.39171 0.40716 0.41093 0.43313 0.44322 Alpha virt. eigenvalues -- 0.45664 0.45926 0.47059 0.48629 0.48725 Alpha virt. eigenvalues -- 0.49783 0.50618 0.50746 0.51062 0.51421 Alpha virt. eigenvalues -- 0.51492 0.52009 0.52708 0.53052 0.53385 Alpha virt. eigenvalues -- 0.54163 0.55009 0.55466 0.55694 0.56451 Alpha virt. eigenvalues -- 0.57101 0.57595 0.58932 0.60211 0.60702 Alpha virt. eigenvalues -- 0.61183 0.61447 0.61904 0.62681 0.63551 Alpha virt. eigenvalues -- 0.63677 0.64138 0.64429 0.64789 0.65154 Alpha virt. eigenvalues -- 0.65759 0.66554 0.66983 0.67683 0.67931 Alpha virt. eigenvalues -- 0.68705 0.69345 0.70039 0.70838 0.71426 Alpha virt. eigenvalues -- 0.71504 0.72326 0.73522 0.74055 0.75143 Alpha virt. eigenvalues -- 0.75732 0.75974 0.76840 0.77395 0.77848 Alpha virt. eigenvalues -- 0.78782 0.79519 0.79809 0.80234 0.80884 Alpha virt. eigenvalues -- 0.81061 0.81290 0.82097 0.82345 0.82725 Alpha virt. eigenvalues -- 0.83031 0.84094 0.84206 0.84542 0.84861 Alpha virt. eigenvalues -- 0.85739 0.87030 0.87714 0.89738 0.91240 Alpha virt. eigenvalues -- 0.91590 0.93930 0.96390 0.98159 0.99222 Alpha virt. eigenvalues -- 0.99849 1.01897 1.02933 1.04733 1.05648 Alpha virt. eigenvalues -- 1.07719 1.08710 1.08961 1.10646 1.12644 Alpha virt. eigenvalues -- 1.13485 1.13764 1.15230 1.15704 1.16394 Alpha virt. eigenvalues -- 1.17424 1.18422 1.19141 1.19497 1.20890 Alpha virt. eigenvalues -- 1.21245 1.22221 1.23320 1.23710 1.23940 Alpha virt. eigenvalues -- 1.24279 1.26655 1.27766 1.28574 1.31031 Alpha virt. eigenvalues -- 1.31387 1.32332 1.32977 1.33259 1.33734 Alpha virt. eigenvalues -- 1.33826 1.34484 1.34725 1.35114 1.36971 Alpha virt. eigenvalues -- 1.38118 1.39039 1.40772 1.41031 1.42618 Alpha virt. eigenvalues -- 1.44710 1.46542 1.48083 1.49229 1.49308 Alpha virt. eigenvalues -- 1.51375 1.53456 1.54745 1.54974 1.56313 Alpha virt. eigenvalues -- 1.56809 1.57696 1.59860 1.60428 1.61426 Alpha virt. eigenvalues -- 1.63294 1.63888 1.65310 1.65824 1.67515 Alpha virt. eigenvalues -- 1.69484 1.70871 1.71598 1.74209 1.75678 Alpha virt. eigenvalues -- 1.76791 1.77585 1.78279 1.79196 1.80537 Alpha virt. eigenvalues -- 1.83804 1.88345 1.90782 1.93862 1.94366 Alpha virt. eigenvalues -- 1.95062 1.99337 1.99751 2.02524 2.04691 Alpha virt. eigenvalues -- 2.08742 2.11268 2.12342 2.16860 2.18914 Alpha virt. eigenvalues -- 2.19795 2.22332 2.23739 2.25737 2.31204 Alpha virt. eigenvalues -- 2.33173 2.33878 2.34078 2.35781 2.39933 Alpha virt. eigenvalues -- 2.43368 2.46808 2.49013 2.56252 2.58803 Alpha virt. eigenvalues -- 2.60043 2.63639 2.64305 2.64585 2.65828 Alpha virt. eigenvalues -- 2.66481 2.66747 2.68112 2.68406 2.73626 Alpha virt. eigenvalues -- 2.74024 2.74857 2.75401 2.76872 2.77023 Alpha virt. eigenvalues -- 2.77417 2.78289 2.81042 2.82776 2.82967 Alpha virt. eigenvalues -- 2.83895 2.84228 2.84934 2.87916 2.89463 Alpha virt. eigenvalues -- 2.90360 2.91699 2.92534 2.96145 2.97639 Alpha virt. eigenvalues -- 2.99417 3.00187 3.01684 3.04649 3.06227 Alpha virt. eigenvalues -- 3.07591 3.09701 3.10429 3.11764 3.12314 Alpha virt. eigenvalues -- 3.13623 3.14283 3.15763 3.16469 3.18353 Alpha virt. eigenvalues -- 3.18657 3.22038 3.23765 3.25927 3.27951 Alpha virt. eigenvalues -- 3.28364 3.28928 3.29654 3.30238 3.30532 Alpha virt. eigenvalues -- 3.31543 3.32172 3.33374 3.35026 3.35241 Alpha virt. eigenvalues -- 3.36521 3.38226 3.40977 3.41816 3.43772 Alpha virt. eigenvalues -- 3.44782 3.45270 3.46398 3.47911 3.48608 Alpha virt. eigenvalues -- 3.49193 3.51147 3.52626 3.55143 3.55885 Alpha virt. eigenvalues -- 3.56135 3.56721 3.57849 3.58224 3.58664 Alpha virt. eigenvalues -- 3.59943 3.60901 3.61673 3.62389 3.63399 Alpha virt. eigenvalues -- 3.64194 3.65306 3.66801 3.68010 3.69697 Alpha virt. eigenvalues -- 3.69967 3.72043 3.74018 3.74835 3.75334 Alpha virt. eigenvalues -- 3.75684 3.76156 3.76730 3.77192 3.80099 Alpha virt. eigenvalues -- 3.82998 3.84948 3.85068 3.86877 3.88979 Alpha virt. eigenvalues -- 3.89543 3.91065 3.92178 3.92985 3.93532 Alpha virt. eigenvalues -- 3.94486 3.94837 3.96555 3.97674 4.00350 Alpha virt. eigenvalues -- 4.03783 4.07847 4.10078 4.11255 4.12685 Alpha virt. eigenvalues -- 4.15270 4.18833 4.28694 4.37678 4.53014 Alpha virt. eigenvalues -- 4.53217 4.56760 4.58483 4.64370 4.66584 Alpha virt. eigenvalues -- 4.81744 4.82809 4.87294 4.92969 5.10725 Alpha virt. eigenvalues -- 5.14967 5.28579 5.29572 5.34372 5.61114 Alpha virt. eigenvalues -- 5.78352 6.05316 6.80855 6.87898 6.91196 Alpha virt. eigenvalues -- 7.02912 7.03854 7.09652 7.21283 7.24654 Alpha virt. eigenvalues -- 7.26924 7.40502 23.66892 23.68505 23.90078 Alpha virt. eigenvalues -- 23.98461 23.99847 24.00286 24.04196 24.08302 Alpha virt. eigenvalues -- 24.09383 24.11177 24.13430 24.14089 24.17331 Alpha virt. eigenvalues -- 24.19997 50.02004 50.03646 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.403193 -0.985212 -0.704231 0.434561 0.068498 -0.004573 2 C -0.985212 9.042267 -2.930281 0.160504 0.202375 0.052344 3 C -0.704231 -2.930281 10.388682 -0.438714 -0.112752 -0.739560 4 C 0.434561 0.160504 -0.438714 9.257474 -1.347457 0.326429 5 C 0.068498 0.202375 -0.112752 -1.347457 7.607738 0.029707 6 C -0.004573 0.052344 -0.739560 0.326429 0.029707 5.428309 7 C -0.145882 -0.642699 0.771113 -0.478099 0.497065 0.138900 8 C -0.436111 0.797681 -1.463693 -1.672630 -0.829431 0.463945 9 H 0.003234 0.014619 -0.122798 0.005650 -0.008404 0.029325 10 H 0.000462 0.004207 0.023089 -0.009972 0.023835 -0.083757 11 H 0.000374 0.000192 -0.004489 0.034987 -0.081226 0.453439 12 H 0.000562 0.000649 0.035493 -0.067554 0.442769 -0.084308 13 H 0.004044 -0.012213 -0.080490 0.406253 -0.014724 0.019065 14 O -0.058480 0.421485 0.026912 -0.004671 -0.002482 -0.007420 15 C -3.211210 0.321002 0.155113 0.324190 -0.123192 -0.015777 16 C -0.976253 0.179438 0.744829 -0.299109 -0.204077 -0.027534 17 C 0.109792 -0.130305 0.034180 -0.087021 -0.027652 0.002831 18 C 0.070794 -0.003511 0.038945 -0.021941 -0.003383 -0.001623 19 C -0.303855 -0.075113 0.008321 -0.046194 0.009268 0.007574 20 C 1.927046 -0.226979 -0.450186 0.064972 0.297020 0.022603 21 H 0.001273 0.006446 -0.017160 0.003283 0.006725 0.000215 22 H 0.005241 0.001668 -0.000230 -0.000004 -0.000264 -0.000026 23 H 0.001147 -0.000482 0.000119 -0.000104 -0.000005 -0.000001 24 H 0.003611 0.000649 -0.000134 0.000098 -0.000046 -0.000001 25 H 0.013284 0.013615 -0.015413 -0.004434 -0.000542 0.000037 26 O 0.461759 -0.104165 0.018049 -0.010619 -0.009769 -0.000816 27 H 0.040069 -0.092993 0.019564 -0.002613 0.001198 0.000226 28 H 0.557953 -0.055153 -0.011313 -0.026475 0.018347 0.000582 7 8 9 10 11 12 1 C -0.145882 -0.436111 0.003234 0.000462 0.000374 0.000562 2 C -0.642699 0.797681 0.014619 0.004207 0.000192 0.000649 3 C 0.771113 -1.463693 -0.122798 0.023089 -0.004489 0.035493 4 C -0.478099 -1.672630 0.005650 -0.009972 0.034987 -0.067554 5 C 0.497065 -0.829431 -0.008404 0.023835 -0.081226 0.442769 6 C 0.138900 0.463945 0.029325 -0.083757 0.453439 -0.084308 7 C 6.622170 -0.858768 -0.076618 0.439256 -0.081539 0.021213 8 C -0.858768 9.504454 0.496248 -0.052389 0.022269 -0.003763 9 H -0.076618 0.496248 0.529950 -0.005236 -0.000320 0.000083 10 H 0.439256 -0.052389 -0.005236 0.551828 -0.004997 -0.000332 11 H -0.081539 0.022269 -0.000320 -0.004997 0.550466 -0.004946 12 H 0.021213 -0.003763 0.000083 -0.000332 -0.004946 0.551030 13 H -0.002889 0.009466 -0.000328 0.000096 -0.000373 -0.005212 14 O 0.030873 -0.136125 0.005972 0.000094 -0.000003 0.000019 15 C -0.063993 -0.326713 0.000039 0.000083 -0.000219 0.000797 16 C 0.096971 0.148858 0.000304 -0.000126 -0.000006 -0.000106 17 C 0.015676 0.108772 0.000368 0.000009 -0.000024 -0.000003 18 C 0.007461 0.014643 0.000001 -0.000009 0.000012 0.000014 19 C -0.010634 0.052816 0.000062 0.000003 -0.000042 -0.000057 20 C -0.019921 -0.005832 -0.000441 -0.000023 0.000117 -0.000500 21 H -0.000082 -0.002337 0.000000 -0.000000 0.000000 -0.000004 22 H 0.000020 0.000061 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000002 -0.000028 0.000000 -0.000000 -0.000000 0.000000 24 H 0.000025 -0.000235 -0.000000 -0.000000 0.000000 -0.000000 25 H -0.001240 0.003971 0.000020 0.000000 -0.000000 0.000000 26 O 0.007789 0.003302 0.000072 -0.000000 -0.000000 -0.000002 27 H 0.000497 0.018658 -0.000015 -0.000000 0.000000 -0.000000 28 H -0.001890 0.027127 0.000040 -0.000001 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.004044 -0.058480 -3.211210 -0.976253 0.109792 0.070794 2 C -0.012213 0.421485 0.321002 0.179438 -0.130305 -0.003511 3 C -0.080490 0.026912 0.155113 0.744829 0.034180 0.038945 4 C 0.406253 -0.004671 0.324190 -0.299109 -0.087021 -0.021941 5 C -0.014724 -0.002482 -0.123192 -0.204077 -0.027652 -0.003383 6 C 0.019065 -0.007420 -0.015777 -0.027534 0.002831 -0.001623 7 C -0.002889 0.030873 -0.063993 0.096971 0.015676 0.007461 8 C 0.009466 -0.136125 -0.326713 0.148858 0.108772 0.014643 9 H -0.000328 0.005972 0.000039 0.000304 0.000368 0.000001 10 H 0.000096 0.000094 0.000083 -0.000126 0.000009 -0.000009 11 H -0.000373 -0.000003 -0.000219 -0.000006 -0.000024 0.000012 12 H -0.005212 0.000019 0.000797 -0.000106 -0.000003 0.000014 13 H 0.554815 0.000371 -0.008051 -0.011535 0.001370 -0.000772 14 O 0.000371 8.213337 0.064673 -0.098341 0.004494 -0.000204 15 C -0.008051 0.064673 12.539763 0.085749 -0.512767 -0.970335 16 C -0.011535 -0.098341 0.085749 11.529953 -1.579983 0.268100 17 C 0.001370 0.004494 -0.512767 -1.579983 7.418908 0.218821 18 C -0.000772 -0.000204 -0.970335 0.268100 0.218821 5.586832 19 C 0.002900 0.003645 0.591100 -0.493055 0.609622 0.047476 20 C 0.018480 0.026653 -3.706287 -3.067111 -0.250011 0.531527 21 H 0.001217 -0.000108 -0.082633 -0.000930 -0.000704 0.017126 22 H 0.000016 -0.000003 0.005948 -0.020999 0.027717 -0.076706 23 H -0.000000 -0.000000 -0.009327 0.036959 -0.089156 0.460697 24 H 0.000001 0.000007 0.033117 -0.079145 0.455430 -0.087750 25 H 0.000016 0.000612 -0.052497 0.438871 -0.102976 0.022045 26 O 0.000451 -0.047760 -0.063565 -0.103122 0.047057 0.005436 27 H -0.000142 0.059550 -0.019123 -0.046888 0.000397 -0.000300 28 H 0.001667 0.001439 -0.277769 -0.058283 0.009541 -0.000390 19 20 21 22 23 24 1 C -0.303855 1.927046 0.001273 0.005241 0.001147 0.003611 2 C -0.075113 -0.226979 0.006446 0.001668 -0.000482 0.000649 3 C 0.008321 -0.450186 -0.017160 -0.000230 0.000119 -0.000134 4 C -0.046194 0.064972 0.003283 -0.000004 -0.000104 0.000098 5 C 0.009268 0.297020 0.006725 -0.000264 -0.000005 -0.000046 6 C 0.007574 0.022603 0.000215 -0.000026 -0.000001 -0.000001 7 C -0.010634 -0.019921 -0.000082 0.000020 -0.000002 0.000025 8 C 0.052816 -0.005832 -0.002337 0.000061 -0.000028 -0.000235 9 H 0.000062 -0.000441 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000003 -0.000023 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000042 0.000117 0.000000 0.000000 -0.000000 0.000000 12 H -0.000057 -0.000500 -0.000004 -0.000000 0.000000 -0.000000 13 H 0.002900 0.018480 0.001217 0.000016 -0.000000 0.000001 14 O 0.003645 0.026653 -0.000108 -0.000003 -0.000000 0.000007 15 C 0.591100 -3.706287 -0.082633 0.005948 -0.009327 0.033117 16 C -0.493055 -3.067111 -0.000930 -0.020999 0.036959 -0.079145 17 C 0.609622 -0.250011 -0.000704 0.027717 -0.089156 0.455430 18 C 0.047476 0.531527 0.017126 -0.076706 0.460697 -0.087750 19 C 6.142765 -0.662174 -0.060607 0.435187 -0.085063 0.027316 20 C -0.662174 11.212012 0.466327 -0.034308 0.027976 -0.010541 21 H -0.060607 0.466327 0.548970 -0.005219 -0.000385 0.000091 22 H 0.435187 -0.034308 -0.005219 0.559444 -0.005054 -0.000362 23 H -0.085063 0.027976 -0.000385 -0.005054 0.560694 -0.004968 24 H 0.027316 -0.010541 0.000091 -0.000362 -0.004968 0.560011 25 H -0.011301 0.040183 -0.000339 0.000084 -0.000360 -0.005306 26 O -0.031485 0.009425 0.000975 0.000038 -0.000010 0.000063 27 H 0.006062 0.052883 -0.000011 -0.000001 0.000000 -0.000003 28 H 0.011938 0.140079 0.006567 -0.000056 -0.000004 0.000020 25 26 27 28 1 C 0.013284 0.461759 0.040069 0.557953 2 C 0.013615 -0.104165 -0.092993 -0.055153 3 C -0.015413 0.018049 0.019564 -0.011313 4 C -0.004434 -0.010619 -0.002613 -0.026475 5 C -0.000542 -0.009769 0.001198 0.018347 6 C 0.000037 -0.000816 0.000226 0.000582 7 C -0.001240 0.007789 0.000497 -0.001890 8 C 0.003971 0.003302 0.018658 0.027127 9 H 0.000020 0.000072 -0.000015 0.000040 10 H 0.000000 -0.000000 -0.000000 -0.000001 11 H -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000002 -0.000000 -0.000007 13 H 0.000016 0.000451 -0.000142 0.001667 14 O 0.000612 -0.047760 0.059550 0.001439 15 C -0.052497 -0.063565 -0.019123 -0.277769 16 C 0.438871 -0.103122 -0.046888 -0.058283 17 C -0.102976 0.047057 0.000397 0.009541 18 C 0.022045 0.005436 -0.000300 -0.000390 19 C -0.011301 -0.031485 0.006062 0.011938 20 C 0.040183 0.009425 0.052883 0.140079 21 H -0.000339 0.000975 -0.000011 0.006567 22 H 0.000084 0.000038 -0.000001 -0.000056 23 H -0.000360 -0.000010 0.000000 -0.000004 24 H -0.005306 0.000063 -0.000003 0.000020 25 H 0.544283 -0.000924 -0.000789 -0.000189 26 O -0.000924 8.025471 0.266023 -0.065113 27 H -0.000789 0.266023 0.409651 0.008450 28 H -0.000189 -0.065113 0.008450 0.580775 Mulliken charges: 1 1 C -0.281091 2 C 0.039964 3 C 0.827037 4 C -0.500788 5 C -0.439137 6 C -0.010137 7 C -0.264774 8 C 0.115785 9 H 0.128174 10 H 0.113881 11 H 0.116331 12 H 0.114164 13 H 0.116498 14 O -0.504534 15 C 1.321883 16 C -0.463426 17 C -0.284381 18 C -0.123005 19 C -0.176478 20 C -0.402987 21 H 0.111301 22 H 0.107809 23 H 0.107357 24 H 0.108055 25 H 0.119290 26 O -0.408558 27 H 0.279651 28 H 0.132115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148976 2 C 0.039964 3 C 0.827037 4 C -0.384290 5 C -0.324973 6 C 0.106195 7 C -0.150893 8 C 0.243959 14 O -0.504534 15 C 1.321883 16 C -0.344137 17 C -0.176326 18 C -0.015648 19 C -0.068669 20 C -0.291686 26 O -0.128906 APT charges: 1 1 C 0.497493 2 C 1.359042 3 C -0.425371 4 C 0.028015 5 C -0.127667 6 C 0.053401 7 C -0.123739 8 C 0.043991 9 H 0.090053 10 H 0.047715 11 H 0.052596 12 H 0.050925 13 H 0.076207 14 O -1.072435 15 C -0.048623 16 C -0.090262 17 C -0.025011 18 C -0.039080 19 C -0.043682 20 C -0.070453 21 H 0.049785 22 H 0.042051 23 H 0.044775 24 H 0.040595 25 H 0.059548 26 O -0.868761 27 H 0.421162 28 H -0.022269 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.475223 2 C 1.359042 3 C -0.425371 4 C 0.104223 5 C -0.076742 6 C 0.105997 7 C -0.076024 8 C 0.134044 14 O -1.072435 15 C -0.048623 16 C -0.030714 17 C 0.015584 18 C 0.005694 19 C -0.001631 20 C -0.020668 26 O -0.447599 Electronic spatial extent (au): = 3683.0477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3184 Y= -5.0373 Z= -0.1464 Tot= 5.5471 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.4162 YY= -98.3568 ZZ= -87.2790 XY= 1.8472 XZ= -1.6506 YZ= 5.2129 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2678 YY= -7.6727 ZZ= 3.4050 XY= 1.8472 XZ= -1.6506 YZ= 5.2129 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.1860 YYY= -17.3452 ZZZ= 0.4312 XYY= 4.9866 XXY= -47.7712 XXZ= 28.0645 XZZ= -5.9184 YZZ= -4.1273 YYZ= -2.4030 XYZ= -4.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3122.7346 YYYY= -1250.3140 ZZZZ= -548.6462 XXXY= -1.8774 XXXZ= 55.3493 YYYX= -11.8710 YYYZ= 34.3336 ZZZX= -3.7857 ZZZY= 17.1087 XXYY= -678.1873 XXZZ= -595.5237 YYZZ= -310.7561 XXYZ= 11.9358 YYXZ= -33.5931 ZZXY= 20.3224 N-N= 1.011004091701D+03 E-N=-3.632385601079D+03 KE= 6.885201212986D+02 Exact polarizability: 237.844 -1.096 240.390 10.462 24.376 209.242 Approx polarizability: 257.980 0.825 290.005 14.648 37.779 261.254 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.2408 -2.1532 -0.0002 0.0006 0.0007 7.0089 Low frequencies --- 22.5862 33.4672 47.6341 Diagonal vibrational polarizability: 44.0883333 33.6034872 22.0068785 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 -- 21.9909 33.3308 47.5510 Red. masses -- 3.7794 5.3878 4.1324 Frc consts -- 0.0011 0.0035 0.0055 IR Inten -- 0.0277 0.2987 0.2442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.07 -0.02 -0.02 0.07 0.03 2 6 0.01 -0.00 0.02 0.01 0.09 -0.08 0.00 0.03 0.01 3 6 0.01 0.00 0.03 -0.04 0.04 -0.02 -0.02 0.01 -0.00 4 6 -0.08 -0.10 0.16 -0.06 0.03 -0.02 -0.12 -0.05 0.07 5 6 -0.08 -0.09 0.16 -0.12 -0.03 0.05 -0.15 -0.08 0.06 6 6 0.03 0.02 0.03 -0.17 -0.08 0.12 -0.08 -0.06 -0.01 7 6 0.13 0.13 -0.11 -0.16 -0.08 0.11 0.02 -0.00 -0.09 8 6 0.12 0.11 -0.11 -0.09 -0.01 0.03 0.05 0.03 -0.08 9 1 0.20 0.19 -0.21 -0.08 -0.01 0.03 0.12 0.07 -0.14 10 1 0.22 0.22 -0.22 -0.20 -0.12 0.16 0.07 0.02 -0.15 11 1 0.04 0.03 0.02 -0.22 -0.13 0.18 -0.11 -0.08 -0.02 12 1 -0.16 -0.18 0.27 -0.13 -0.03 0.06 -0.23 -0.12 0.12 13 1 -0.17 -0.20 0.27 -0.02 0.08 -0.06 -0.17 -0.07 0.13 14 8 0.01 0.01 0.00 0.08 0.13 -0.16 0.05 0.03 0.00 15 6 -0.00 -0.01 -0.01 0.03 0.02 -0.02 -0.00 0.04 -0.00 16 6 0.06 -0.10 0.01 0.17 -0.09 0.02 -0.14 0.10 -0.04 17 6 0.03 -0.09 -0.02 0.24 -0.15 0.03 -0.09 0.05 -0.06 18 6 -0.05 -0.00 -0.07 0.18 -0.10 0.00 0.10 -0.07 -0.04 19 6 -0.12 0.08 -0.09 0.04 0.02 -0.03 0.23 -0.13 -0.00 20 6 -0.09 0.07 -0.06 -0.03 0.08 -0.04 0.17 -0.07 0.01 21 1 -0.14 0.14 -0.07 -0.12 0.17 -0.07 0.27 -0.11 0.04 22 1 -0.18 0.15 -0.13 -0.01 0.06 -0.06 0.37 -0.22 0.01 23 1 -0.07 -0.00 -0.10 0.24 -0.15 0.01 0.14 -0.12 -0.05 24 1 0.09 -0.16 -0.01 0.34 -0.25 0.06 -0.20 0.09 -0.08 25 1 0.13 -0.17 0.05 0.21 -0.14 0.04 -0.28 0.19 -0.05 26 8 0.00 -0.01 0.03 -0.06 0.05 0.04 -0.01 0.07 0.11 27 1 0.01 -0.01 0.02 0.01 0.08 -0.04 0.05 0.06 0.06 28 1 0.02 0.01 0.02 -0.05 0.10 -0.04 -0.03 0.11 0.02 4 5 6 A A A Frequencies -- 87.6126 141.1902 161.0748 Red. masses -- 8.5115 4.8756 5.2649 Frc consts -- 0.0385 0.0573 0.0805 IR Inten -- 0.2216 0.1352 1.5714 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.13 -0.06 0.05 -0.01 -0.08 0.06 -0.05 2 6 -0.09 -0.04 0.08 -0.05 -0.08 0.00 -0.02 -0.07 -0.11 3 6 -0.06 -0.01 0.03 -0.13 -0.16 0.12 0.04 -0.03 -0.19 4 6 -0.09 -0.02 0.04 -0.05 -0.15 0.10 0.13 -0.09 -0.13 5 6 -0.11 -0.03 0.02 0.10 -0.00 -0.01 0.13 -0.09 0.07 6 6 -0.07 -0.02 -0.03 0.16 0.12 -0.09 0.04 -0.02 0.17 7 6 -0.02 0.00 -0.05 0.02 0.05 0.01 -0.03 0.07 0.06 8 6 -0.02 -0.00 -0.02 -0.12 -0.10 0.11 -0.02 0.06 -0.13 9 1 0.01 0.01 -0.03 -0.20 -0.12 0.14 -0.10 0.12 -0.20 10 1 0.02 0.01 -0.10 0.04 0.12 -0.02 -0.09 0.15 0.13 11 1 -0.07 -0.02 -0.04 0.31 0.26 -0.21 0.01 -0.04 0.33 12 1 -0.15 -0.05 0.05 0.19 0.03 -0.06 0.20 -0.15 0.14 13 1 -0.13 -0.04 0.08 -0.08 -0.22 0.14 0.18 -0.15 -0.18 14 8 -0.27 -0.17 0.36 0.10 -0.02 -0.13 -0.04 -0.17 0.06 15 6 -0.00 0.08 -0.09 -0.13 0.10 -0.03 -0.05 0.03 -0.08 16 6 0.11 0.08 -0.07 -0.09 0.07 -0.02 -0.01 0.06 -0.07 17 6 0.23 0.03 0.03 0.03 -0.03 0.01 0.04 0.06 -0.01 18 6 0.22 -0.02 0.08 0.11 -0.09 0.03 0.04 0.02 0.03 19 6 0.08 0.00 0.05 0.02 -0.01 0.00 -0.02 0.01 0.02 20 6 -0.03 0.05 -0.04 -0.11 0.09 -0.03 -0.06 0.01 -0.04 21 1 -0.11 0.05 -0.06 -0.15 0.13 -0.04 -0.11 0.00 -0.05 22 1 0.07 -0.03 0.10 0.06 -0.04 0.01 -0.03 -0.02 0.06 23 1 0.33 -0.08 0.16 0.24 -0.18 0.06 0.08 0.01 0.08 24 1 0.33 0.01 0.05 0.09 -0.08 0.03 0.08 0.08 0.00 25 1 0.14 0.10 -0.10 -0.13 0.09 -0.03 -0.00 0.10 -0.11 26 8 0.11 0.07 -0.28 0.07 0.12 0.00 -0.06 0.09 0.25 27 1 -0.16 -0.02 0.00 0.23 0.10 -0.10 0.03 -0.05 0.31 28 1 0.11 -0.03 -0.08 -0.06 0.03 -0.01 -0.19 0.21 -0.12 7 8 9 A A A Frequencies -- 189.3736 248.5929 305.1443 Red. masses -- 5.2834 4.5721 5.9365 Frc consts -- 0.1116 0.1665 0.3257 IR Inten -- 5.4007 9.5025 9.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.06 -0.01 0.04 0.03 0.06 -0.01 -0.02 2 6 -0.03 -0.01 0.01 -0.04 -0.02 -0.06 0.03 -0.04 -0.01 3 6 -0.10 -0.06 0.11 -0.11 -0.08 -0.10 -0.04 0.02 -0.02 4 6 -0.11 -0.05 0.10 -0.05 -0.13 -0.06 -0.09 0.06 -0.04 5 6 -0.04 0.02 -0.01 0.03 -0.05 0.01 -0.09 0.08 -0.02 6 6 0.04 0.08 -0.10 0.02 0.08 0.01 -0.12 0.12 0.01 7 6 -0.01 0.01 -0.02 -0.09 0.09 -0.01 -0.09 0.12 0.01 8 6 -0.09 -0.06 0.10 -0.17 -0.00 -0.06 -0.08 0.10 -0.01 9 1 -0.11 -0.08 0.13 -0.27 0.03 -0.10 -0.13 0.13 -0.05 10 1 0.02 0.03 -0.06 -0.12 0.18 0.01 -0.08 0.11 -0.00 11 1 0.12 0.16 -0.22 0.09 0.15 0.03 -0.12 0.11 0.03 12 1 -0.02 0.04 -0.04 0.11 -0.09 0.05 -0.05 0.06 -0.00 13 1 -0.15 -0.08 0.15 -0.03 -0.21 -0.07 -0.09 0.09 -0.04 14 8 -0.03 0.00 -0.01 0.02 -0.07 0.03 0.08 -0.04 -0.00 15 6 0.14 -0.10 -0.13 0.11 0.03 0.17 -0.01 -0.08 -0.07 16 6 0.20 0.00 -0.13 0.10 -0.07 0.17 0.05 -0.12 -0.06 17 6 0.11 0.15 -0.05 -0.03 -0.04 0.03 -0.01 -0.05 -0.00 18 6 -0.02 0.18 0.01 -0.07 0.08 -0.10 -0.13 -0.02 0.05 19 6 0.00 0.01 0.02 0.11 0.07 -0.05 -0.07 -0.12 0.07 20 6 0.10 -0.12 -0.07 0.21 0.05 0.10 -0.01 -0.17 0.01 21 1 0.09 -0.21 -0.07 0.31 0.10 0.13 -0.02 -0.28 0.01 22 1 -0.09 0.00 0.09 0.14 0.12 -0.13 -0.08 -0.13 0.10 23 1 -0.14 0.31 0.05 -0.22 0.15 -0.21 -0.22 0.07 0.07 24 1 0.12 0.25 -0.05 -0.12 -0.11 0.01 0.04 0.01 0.01 25 1 0.28 0.02 -0.20 0.11 -0.15 0.26 0.11 -0.16 -0.06 26 8 -0.15 -0.08 0.19 -0.00 0.03 -0.09 0.38 0.14 0.07 27 1 -0.04 -0.06 0.09 -0.13 0.04 -0.00 0.50 -0.09 0.19 28 1 0.06 0.19 -0.11 -0.08 -0.07 0.04 0.05 0.02 -0.03 10 11 12 A A A Frequencies -- 362.6124 380.6314 408.5904 Red. masses -- 5.6111 5.6597 2.7922 Frc consts -- 0.4347 0.4831 0.2746 IR Inten -- 11.5388 40.2910 0.2394 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.12 0.11 -0.04 0.17 0.04 0.01 -0.00 -0.01 2 6 0.06 -0.04 0.11 0.03 0.13 0.09 0.02 0.01 -0.03 3 6 -0.05 -0.04 -0.05 -0.02 -0.01 -0.04 0.02 0.01 -0.02 4 6 -0.07 0.00 -0.09 0.02 -0.04 -0.02 0.10 0.09 -0.12 5 6 -0.05 0.04 -0.03 0.05 -0.03 0.03 -0.12 -0.11 0.14 6 6 -0.11 0.10 0.04 0.06 -0.03 0.02 0.01 0.02 -0.02 7 6 -0.09 0.13 0.00 0.01 -0.01 -0.00 0.10 0.10 -0.12 8 6 -0.09 0.08 -0.06 -0.02 -0.04 -0.04 -0.11 -0.11 0.14 9 1 -0.18 0.13 -0.12 -0.03 -0.04 -0.04 -0.27 -0.25 0.33 10 1 -0.09 0.15 0.00 -0.01 0.04 0.01 0.22 0.20 -0.26 11 1 -0.11 0.10 0.09 0.07 -0.02 0.03 0.03 0.03 -0.04 12 1 0.03 0.02 -0.00 0.05 -0.04 0.04 -0.25 -0.23 0.30 13 1 -0.05 0.00 -0.11 0.04 -0.09 -0.04 0.24 0.24 -0.30 14 8 0.25 -0.07 0.11 0.29 0.04 0.17 0.00 0.00 -0.00 15 6 0.05 -0.05 0.00 -0.04 -0.01 -0.11 0.01 -0.01 0.00 16 6 -0.08 0.10 -0.05 0.03 -0.10 -0.09 -0.03 0.02 -0.01 17 6 -0.00 0.07 -0.02 0.00 -0.03 -0.01 0.01 -0.01 0.00 18 6 0.15 -0.04 0.02 -0.12 -0.02 0.06 0.01 -0.02 0.01 19 6 -0.04 0.06 -0.04 -0.04 -0.11 0.07 -0.03 0.02 -0.00 20 6 -0.06 0.07 -0.06 -0.04 -0.12 -0.02 0.01 -0.01 0.01 21 1 -0.11 0.12 -0.07 -0.07 -0.24 -0.02 0.02 -0.02 0.01 22 1 -0.11 0.09 -0.03 -0.02 -0.16 0.11 -0.05 0.04 -0.01 23 1 0.30 -0.15 0.06 -0.17 0.05 0.09 0.02 -0.03 0.01 24 1 -0.04 0.09 -0.03 0.08 0.03 0.01 0.02 -0.02 0.01 25 1 -0.15 0.19 -0.11 0.10 -0.14 -0.08 -0.06 0.04 -0.01 26 8 -0.05 -0.25 0.01 -0.17 0.15 -0.17 0.01 -0.00 0.00 27 1 0.06 0.03 -0.33 -0.57 0.22 0.05 -0.07 -0.04 0.10 28 1 0.29 -0.15 0.15 0.11 0.21 0.06 -0.02 0.00 -0.02 13 14 15 A A A Frequencies -- 414.1992 420.9368 454.8744 Red. masses -- 2.5118 2.1006 1.5843 Frc consts -- 0.2539 0.2193 0.1931 IR Inten -- 10.0629 28.7140 61.4134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.04 -0.00 -0.03 -0.02 -0.02 0.02 2 6 -0.04 -0.02 0.05 0.07 0.05 -0.08 -0.03 -0.05 0.02 3 6 -0.04 -0.03 0.04 0.07 0.06 -0.09 -0.06 -0.07 0.10 4 6 0.02 0.01 -0.01 -0.05 -0.04 0.06 0.01 0.03 -0.01 5 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.04 -0.04 6 6 -0.02 -0.04 0.04 0.05 0.06 -0.07 -0.06 -0.04 0.06 7 6 0.02 0.01 -0.02 -0.06 -0.04 0.07 0.04 0.04 -0.04 8 6 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.02 0.02 -0.00 9 1 0.05 0.03 -0.06 -0.05 -0.03 0.05 0.07 0.07 -0.07 10 1 0.04 0.03 -0.05 -0.13 -0.12 0.16 0.11 0.08 -0.12 11 1 -0.05 -0.07 0.08 0.13 0.13 -0.16 -0.12 -0.09 0.12 12 1 0.05 0.04 -0.05 -0.05 -0.05 0.06 0.08 0.10 -0.11 13 1 0.05 0.02 -0.05 -0.14 -0.12 0.16 0.06 0.10 -0.08 14 8 -0.00 0.01 0.00 -0.00 0.01 0.02 0.03 -0.02 -0.06 15 6 -0.03 0.02 -0.01 0.05 -0.02 0.01 -0.01 -0.00 0.00 16 6 -0.11 0.09 -0.03 -0.09 0.05 -0.02 -0.00 0.02 0.00 17 6 0.15 -0.11 0.04 0.02 -0.04 0.01 0.02 0.01 0.01 18 6 -0.03 0.03 -0.01 0.02 -0.05 0.02 0.02 0.02 -0.01 19 6 -0.11 0.09 -0.03 -0.09 0.05 -0.01 0.01 0.02 -0.02 20 6 0.15 -0.12 0.04 0.04 -0.03 0.03 0.02 -0.00 -0.01 21 1 0.34 -0.26 0.08 0.07 -0.07 0.04 0.04 0.00 -0.00 22 1 -0.26 0.20 -0.07 -0.18 0.14 -0.05 -0.01 0.02 -0.01 23 1 -0.07 0.06 -0.02 0.06 -0.08 0.03 0.02 0.02 -0.01 24 1 0.33 -0.24 0.09 0.06 -0.07 0.02 0.03 -0.01 0.01 25 1 -0.25 0.20 -0.08 -0.21 0.13 -0.03 0.00 0.02 -0.01 26 8 -0.02 0.02 -0.00 0.03 -0.01 -0.00 0.02 0.00 -0.03 27 1 0.28 0.16 -0.35 -0.44 -0.23 0.56 -0.55 -0.27 0.66 28 1 0.03 -0.01 0.03 -0.04 0.03 -0.05 -0.04 0.02 0.01 16 17 18 A A A Frequencies -- 484.6997 526.7172 604.2399 Red. masses -- 6.1787 3.7466 4.4192 Frc consts -- 0.8553 0.6124 0.9506 IR Inten -- 4.5575 31.6890 68.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.14 0.06 0.10 -0.16 -0.18 -0.02 0.14 2 6 -0.07 0.16 0.18 0.04 0.03 -0.12 -0.13 -0.09 0.06 3 6 -0.14 -0.04 -0.05 -0.07 -0.07 0.11 0.04 0.06 -0.04 4 6 0.03 -0.12 -0.08 -0.01 0.01 0.03 0.03 0.05 0.01 5 6 0.12 -0.09 -0.00 0.03 0.04 -0.04 -0.03 -0.00 0.04 6 6 0.09 -0.10 0.05 -0.05 -0.04 0.05 0.04 0.02 -0.05 7 6 -0.03 -0.01 -0.08 0.04 0.02 -0.03 -0.01 -0.03 0.03 8 6 -0.11 -0.08 -0.15 0.01 0.00 0.03 0.04 0.02 -0.01 9 1 -0.09 -0.06 -0.17 0.10 0.08 -0.07 -0.01 -0.06 0.10 10 1 -0.06 0.16 -0.06 0.13 0.09 -0.14 -0.10 -0.13 0.13 11 1 0.11 -0.08 0.14 -0.08 -0.07 0.07 0.02 -0.00 -0.04 12 1 0.18 -0.07 -0.03 0.10 0.13 -0.15 -0.15 -0.07 0.13 13 1 0.13 -0.25 -0.17 0.04 0.08 -0.03 -0.03 0.01 0.09 14 8 -0.17 0.31 -0.00 -0.01 -0.05 0.03 0.04 -0.06 -0.05 15 6 0.10 -0.09 -0.01 0.24 -0.07 0.04 0.03 -0.20 0.06 16 6 -0.01 -0.02 -0.05 -0.00 -0.04 -0.00 0.06 -0.04 0.05 17 6 -0.04 0.04 -0.01 -0.12 0.00 -0.05 -0.05 0.11 0.05 18 6 0.06 -0.05 0.04 0.04 -0.18 0.07 0.21 0.03 -0.01 19 6 -0.06 0.02 0.01 -0.10 0.06 0.03 -0.08 0.04 -0.10 20 6 -0.02 -0.02 -0.04 0.01 0.01 0.09 0.05 -0.11 -0.10 21 1 -0.12 0.01 -0.06 -0.20 0.09 0.03 -0.07 0.10 -0.14 22 1 -0.15 0.07 0.01 -0.27 0.26 -0.10 -0.42 0.18 -0.04 23 1 0.13 -0.10 0.07 0.09 -0.22 0.07 0.17 0.05 -0.02 24 1 -0.11 0.15 -0.03 -0.31 0.20 -0.10 -0.36 0.25 -0.03 25 1 -0.07 0.05 -0.09 -0.24 0.06 0.03 -0.05 0.17 -0.13 26 8 0.14 -0.01 0.03 -0.05 0.08 -0.00 0.01 0.15 -0.07 27 1 -0.03 -0.07 0.22 0.15 0.14 -0.20 0.06 0.11 -0.07 28 1 0.33 0.01 0.19 -0.09 0.14 -0.20 -0.16 -0.03 0.16 19 20 21 A A A Frequencies -- 631.0416 633.7517 678.9500 Red. masses -- 6.4098 6.4526 5.6335 Frc consts -- 1.5039 1.5269 1.5301 IR Inten -- 0.2357 0.4655 11.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.03 0.02 -0.00 0.07 0.07 0.13 2 6 0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.02 -0.17 0.19 3 6 -0.07 -0.05 -0.10 -0.00 -0.04 -0.04 0.15 -0.14 -0.01 4 6 -0.24 0.06 -0.15 -0.10 0.02 -0.07 -0.01 -0.09 -0.18 5 6 -0.06 0.28 0.16 -0.04 0.10 0.05 -0.07 -0.12 -0.09 6 6 0.07 0.05 0.11 0.01 0.05 0.03 -0.11 0.18 -0.04 7 6 0.27 -0.07 0.16 0.11 -0.02 0.08 0.07 0.04 0.14 8 6 0.06 -0.26 -0.15 0.04 -0.09 -0.04 0.12 0.06 0.07 9 1 -0.06 -0.20 -0.21 -0.03 -0.06 -0.07 -0.12 0.07 0.07 10 1 0.21 0.09 0.21 0.09 0.01 0.10 0.03 -0.25 0.21 11 1 -0.10 -0.13 -0.19 -0.06 -0.03 -0.09 -0.16 0.13 0.02 12 1 0.07 0.24 0.21 0.02 0.07 0.09 0.01 -0.33 0.16 13 1 -0.17 -0.09 -0.21 -0.08 -0.02 -0.08 -0.16 -0.03 -0.03 14 8 -0.01 0.01 0.00 -0.03 -0.02 -0.03 -0.11 0.02 -0.12 15 6 -0.00 0.01 0.05 0.01 -0.03 -0.13 0.07 0.09 -0.03 16 6 0.06 0.09 0.05 -0.16 -0.24 -0.11 0.05 -0.00 -0.08 17 6 0.05 0.03 -0.10 -0.13 -0.08 0.27 0.01 -0.00 -0.13 18 6 0.01 -0.01 -0.05 -0.01 0.03 0.13 -0.06 -0.10 0.04 19 6 -0.07 -0.10 -0.05 0.17 0.26 0.13 -0.03 0.02 0.06 20 6 -0.05 -0.03 0.09 0.13 0.08 -0.23 0.02 0.03 0.10 21 1 -0.01 0.03 0.10 0.02 -0.06 -0.26 -0.02 -0.04 0.10 22 1 -0.05 -0.08 -0.09 0.11 0.22 0.22 0.01 0.10 -0.06 23 1 0.02 0.06 0.08 -0.05 -0.13 -0.22 -0.04 -0.07 0.10 24 1 -0.01 -0.02 -0.12 -0.02 0.07 0.30 0.04 0.12 -0.13 25 1 0.03 0.08 0.08 -0.09 -0.19 -0.20 -0.02 -0.04 0.01 26 8 0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.07 -0.03 27 1 0.03 -0.03 0.01 -0.02 0.02 -0.02 -0.21 0.16 -0.01 28 1 -0.06 -0.03 -0.02 0.06 0.06 -0.01 0.25 0.15 0.15 22 23 24 A A A Frequencies -- 696.5581 705.1355 713.7805 Red. masses -- 1.9277 3.4747 1.5967 Frc consts -- 0.5511 1.0179 0.4793 IR Inten -- 53.6062 45.5151 91.6441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 2 6 -0.02 -0.01 0.01 0.15 0.10 -0.08 0.01 0.01 -0.01 3 6 -0.07 -0.04 0.07 0.07 -0.10 0.01 0.01 0.00 -0.00 4 6 0.05 0.06 -0.04 -0.06 -0.12 -0.06 -0.01 -0.01 0.01 5 6 -0.08 -0.06 0.11 -0.03 -0.09 -0.08 0.00 0.00 -0.01 6 6 0.06 0.02 -0.05 -0.12 0.07 0.04 -0.01 -0.00 0.01 7 6 -0.09 -0.08 0.08 0.06 0.03 0.09 0.01 0.00 -0.00 8 6 0.04 0.04 -0.07 0.04 -0.01 0.10 -0.00 -0.01 0.01 9 1 0.28 0.24 -0.34 0.10 0.21 -0.17 -0.00 0.00 0.00 10 1 0.04 0.07 -0.08 0.33 0.12 -0.23 0.02 0.02 -0.02 11 1 0.34 0.29 -0.39 0.09 0.26 -0.19 -0.00 0.00 -0.00 12 1 0.05 0.09 -0.08 0.35 0.05 -0.29 0.03 0.02 -0.03 13 1 0.30 0.28 -0.34 0.08 0.13 -0.24 0.00 -0.00 -0.01 14 8 0.01 -0.01 -0.01 -0.05 0.07 0.06 -0.00 0.00 0.01 15 6 0.01 0.01 -0.01 -0.06 -0.08 0.04 -0.07 0.05 -0.02 16 6 0.01 -0.00 -0.01 -0.03 0.02 0.07 0.04 -0.03 0.02 17 6 -0.00 -0.00 -0.02 0.01 0.01 0.10 -0.10 0.08 -0.02 18 6 -0.01 -0.01 0.01 0.06 0.09 -0.04 0.05 -0.03 0.01 19 6 -0.00 0.01 0.01 -0.01 -0.07 -0.07 -0.10 0.08 -0.03 20 6 0.00 0.01 0.02 -0.04 -0.06 -0.09 0.05 -0.04 0.01 21 1 0.02 -0.02 0.02 -0.02 0.03 -0.09 0.38 -0.30 0.10 22 1 0.03 0.01 -0.00 -0.10 -0.13 0.05 0.16 -0.13 0.05 23 1 0.01 -0.03 0.01 0.02 0.12 -0.05 0.47 -0.35 0.12 24 1 0.02 0.00 -0.01 -0.07 -0.08 0.09 0.17 -0.14 0.05 25 1 0.01 -0.02 0.01 0.00 0.09 -0.03 0.39 -0.29 0.11 26 8 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.00 -0.00 0.01 27 1 -0.01 -0.01 0.02 0.05 0.05 -0.07 0.01 -0.00 -0.01 28 1 0.02 -0.00 -0.00 -0.16 -0.02 -0.01 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 775.1626 780.4098 853.8426 Red. masses -- 2.0644 2.4265 2.7474 Frc consts -- 0.7309 0.8707 1.1801 IR Inten -- 46.3805 15.9219 10.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.06 0.02 0.02 0.13 0.22 0.10 0.05 2 6 0.01 0.02 -0.01 -0.03 -0.06 -0.01 0.06 -0.08 -0.01 3 6 -0.08 -0.08 0.10 0.05 0.06 -0.07 0.02 -0.01 -0.00 4 6 0.04 0.03 -0.07 -0.03 -0.00 0.07 0.04 0.07 -0.01 5 6 -0.00 -0.01 -0.01 -0.00 0.03 0.02 0.02 0.08 0.02 6 6 0.04 0.06 -0.06 -0.02 -0.05 0.04 0.02 -0.03 0.00 7 6 0.00 -0.00 0.02 -0.01 -0.00 -0.02 -0.08 -0.03 -0.01 8 6 0.04 0.03 -0.04 -0.04 -0.02 0.02 -0.06 -0.03 0.00 9 1 -0.02 -0.01 0.02 0.01 -0.00 -0.00 0.13 0.15 -0.24 10 1 -0.22 -0.22 0.28 0.14 0.16 -0.20 0.11 0.24 -0.25 11 1 -0.19 -0.16 0.23 0.14 0.10 -0.18 0.04 -0.00 -0.04 12 1 -0.25 -0.27 0.32 0.14 0.23 -0.22 -0.22 -0.06 0.20 13 1 -0.07 -0.07 0.06 0.05 0.06 -0.02 -0.17 -0.16 0.26 14 8 0.00 0.01 0.01 -0.03 -0.06 -0.05 -0.06 -0.06 -0.07 15 6 0.09 -0.10 0.04 0.16 -0.11 0.04 -0.04 0.06 -0.02 16 6 -0.06 0.04 0.04 -0.06 0.04 -0.05 -0.01 0.02 0.08 17 6 -0.01 -0.00 0.06 0.03 -0.01 -0.03 -0.02 -0.00 0.10 18 6 -0.04 0.08 -0.04 -0.09 0.06 -0.01 0.06 0.01 -0.01 19 6 -0.01 -0.04 -0.03 0.01 -0.01 0.01 -0.04 -0.09 -0.05 20 6 -0.06 0.01 -0.04 -0.06 0.05 -0.02 -0.02 -0.05 -0.05 21 1 0.02 -0.02 -0.02 0.00 -0.02 0.00 0.06 -0.09 -0.03 22 1 0.22 -0.27 0.09 0.36 -0.27 0.10 -0.21 -0.05 0.00 23 1 0.25 -0.15 0.03 0.28 -0.22 0.11 -0.13 0.15 -0.05 24 1 0.21 -0.26 0.13 0.38 -0.22 0.06 -0.18 -0.03 0.06 25 1 0.02 0.01 0.04 -0.01 0.01 -0.04 0.08 -0.04 0.10 26 8 -0.01 0.03 0.00 -0.01 0.06 -0.02 -0.04 0.02 0.00 27 1 0.03 0.01 -0.00 -0.05 0.13 -0.06 -0.19 0.21 -0.06 28 1 -0.02 0.05 -0.08 0.05 0.03 0.13 0.35 0.19 0.05 28 29 30 A A A Frequencies -- 855.6944 859.2813 870.2032 Red. masses -- 1.4422 1.2564 3.8432 Frc consts -- 0.6222 0.5466 1.7147 IR Inten -- 2.1353 0.0735 2.4454 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.02 0.01 0.01 0.01 -0.03 -0.03 0.30 2 6 0.03 -0.02 -0.01 0.01 -0.00 -0.01 0.16 0.08 -0.23 3 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.07 -0.08 0.09 4 6 -0.04 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.02 0.02 5 6 -0.03 -0.01 0.05 -0.01 -0.00 0.01 0.02 0.05 -0.00 6 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.05 0.02 -0.05 7 6 0.02 0.03 -0.06 0.00 0.01 -0.01 -0.01 0.00 -0.02 8 6 0.03 0.03 -0.06 0.01 0.01 -0.01 -0.02 -0.01 0.00 9 1 -0.24 -0.23 0.28 -0.05 -0.05 0.06 0.12 0.13 -0.18 10 1 -0.30 -0.24 0.33 -0.07 -0.05 0.07 -0.12 -0.06 0.10 11 1 -0.03 -0.05 0.05 -0.01 -0.01 0.01 -0.20 -0.21 0.24 12 1 0.20 0.23 -0.26 0.04 0.05 -0.05 -0.22 -0.13 0.23 13 1 0.27 0.27 -0.32 0.06 0.06 -0.07 0.06 0.09 -0.05 14 8 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 -0.07 -0.05 0.02 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.05 0.01 0.02 16 6 0.01 -0.00 0.03 -0.06 0.05 -0.02 0.01 -0.03 -0.11 17 6 0.01 -0.01 0.04 -0.05 0.04 -0.01 0.05 0.01 -0.11 18 6 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 19 6 -0.03 -0.02 -0.02 0.05 -0.05 0.01 0.01 0.04 0.04 20 6 -0.02 -0.00 -0.02 0.05 -0.04 0.01 0.00 0.02 -0.01 21 1 0.12 -0.11 0.02 -0.37 0.29 -0.10 0.09 -0.07 0.02 22 1 0.01 -0.08 0.02 -0.38 0.28 -0.10 0.01 0.07 0.01 23 1 -0.06 0.06 -0.02 -0.02 0.02 0.00 -0.11 0.09 0.07 24 1 -0.16 0.06 -0.01 0.36 -0.28 0.10 0.06 0.21 -0.12 25 1 -0.06 0.06 0.01 0.39 -0.30 0.11 0.05 -0.04 -0.14 26 8 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 27 1 -0.07 0.08 -0.02 -0.01 0.02 -0.01 -0.08 0.18 -0.13 28 1 0.11 0.06 0.02 0.02 0.01 0.01 -0.28 -0.19 0.29 31 32 33 A A A Frequencies -- 940.0919 958.0025 978.6363 Red. masses -- 1.4728 1.4781 6.3349 Frc consts -- 0.7669 0.7993 3.5746 IR Inten -- 5.6565 3.8297 219.0672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.01 0.04 -0.05 -0.24 -0.11 2 6 -0.04 0.01 0.00 0.03 0.02 -0.05 0.33 -0.12 0.21 3 6 -0.01 0.01 -0.00 -0.04 -0.04 0.05 0.16 -0.12 0.05 4 6 0.00 -0.00 -0.01 0.06 0.06 -0.08 0.02 0.02 0.02 5 6 -0.00 -0.01 -0.01 -0.02 -0.02 0.03 0.00 0.12 0.10 6 6 -0.01 -0.00 0.00 -0.05 -0.05 0.06 0.00 0.02 0.03 7 6 0.02 -0.00 0.01 0.01 0.01 -0.01 -0.19 0.01 -0.15 8 6 0.01 0.01 0.00 0.05 0.05 -0.06 -0.05 -0.08 -0.11 9 1 -0.01 -0.02 0.04 -0.26 -0.26 0.34 -0.12 -0.10 -0.11 10 1 0.04 -0.01 -0.01 -0.04 -0.03 0.04 -0.28 0.18 -0.08 11 1 0.02 0.02 -0.04 0.29 0.28 -0.36 0.08 0.12 0.09 12 1 0.01 -0.01 -0.01 0.11 0.10 -0.13 -0.01 0.14 0.09 13 1 -0.02 -0.04 0.02 -0.33 -0.32 0.40 -0.03 0.05 0.08 14 8 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.09 0.00 15 6 0.06 -0.05 0.02 -0.01 0.00 0.01 -0.01 -0.05 0.01 16 6 -0.08 0.06 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 17 6 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.04 18 6 0.08 -0.06 0.02 -0.00 0.00 0.00 0.03 0.01 -0.02 19 6 0.01 0.00 0.01 -0.00 0.00 0.00 0.04 0.06 0.03 20 6 -0.08 0.07 -0.02 0.01 -0.01 -0.00 -0.02 0.01 0.05 21 1 0.45 -0.35 0.12 -0.02 0.02 -0.01 0.04 -0.04 0.07 22 1 -0.03 0.04 -0.01 0.01 -0.01 0.01 0.06 0.08 -0.01 23 1 -0.43 0.33 -0.12 0.02 -0.00 0.02 -0.03 0.03 -0.09 24 1 -0.02 0.02 -0.01 0.00 0.03 -0.01 0.04 -0.02 -0.03 25 1 0.41 -0.32 0.12 -0.01 0.01 -0.02 0.04 -0.05 -0.04 26 8 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.12 0.19 -0.02 27 1 0.04 -0.02 0.01 -0.02 0.03 -0.02 0.18 -0.18 0.09 28 1 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.39 -0.14 -0.20 34 35 36 A A A Frequencies -- 990.0181 996.9919 1010.0434 Red. masses -- 1.3801 1.3894 1.3125 Frc consts -- 0.7970 0.8137 0.7889 IR Inten -- 0.0214 0.6789 0.8956 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 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.04 -0.04 0.05 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 -0.05 -0.04 0.05 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.06 0.05 -0.07 -0.00 -0.00 0.00 9 1 0.02 0.02 -0.02 -0.28 -0.29 0.37 0.01 0.01 -0.01 10 1 -0.01 -0.01 0.01 0.23 0.22 -0.29 -0.00 -0.01 0.01 11 1 -0.01 -0.01 0.02 0.09 0.09 -0.11 0.00 0.00 -0.00 12 1 0.02 0.01 -0.02 -0.29 -0.29 0.36 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.21 0.20 -0.26 -0.00 -0.01 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.07 0.05 -0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.01 17 6 0.07 -0.05 0.02 0.00 -0.00 0.00 0.07 -0.05 0.02 18 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.02 19 6 -0.08 0.06 -0.02 -0.00 0.00 -0.00 0.06 -0.04 0.02 20 6 0.07 -0.05 0.02 0.00 -0.00 0.00 -0.03 0.02 0.00 21 1 -0.37 0.29 -0.10 -0.02 0.02 -0.01 0.16 -0.13 0.05 22 1 0.41 -0.32 0.12 0.01 -0.01 0.00 -0.36 0.28 -0.09 23 1 -0.05 0.04 -0.01 0.01 -0.01 0.01 0.46 -0.34 0.12 24 1 -0.36 0.28 -0.10 -0.03 0.02 -0.01 -0.42 0.31 -0.12 25 1 0.36 -0.29 0.12 0.02 -0.01 0.00 0.21 -0.18 0.07 26 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 27 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 28 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 1018.4507 1019.1401 1020.2279 Red. masses -- 4.8961 1.4153 6.2089 Frc consts -- 2.9921 0.8661 3.8077 IR Inten -- 7.0026 0.4089 12.0708 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.07 -0.00 2 6 0.03 -0.02 0.01 0.00 0.01 -0.01 -0.05 0.01 -0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 4 6 -0.21 -0.02 -0.20 0.05 0.02 0.01 0.14 0.02 0.13 5 6 -0.02 0.01 0.05 -0.04 -0.04 0.05 -0.00 -0.03 -0.03 6 6 0.23 -0.18 -0.03 0.02 0.09 -0.07 -0.14 0.13 -0.00 7 6 -0.06 -0.03 0.01 -0.05 -0.05 0.06 0.04 0.00 0.03 8 6 0.03 0.24 0.17 0.03 -0.01 -0.06 -0.01 -0.14 -0.11 9 1 -0.03 0.13 0.32 -0.16 -0.20 0.18 -0.03 -0.12 -0.15 10 1 0.13 0.16 -0.21 0.30 0.27 -0.36 0.02 -0.03 0.05 11 1 0.04 -0.37 0.22 -0.36 -0.26 0.39 -0.13 0.14 -0.04 12 1 0.12 0.14 -0.13 0.24 0.22 -0.28 -0.02 -0.04 -0.01 13 1 -0.24 -0.13 -0.17 -0.07 -0.09 0.15 0.14 0.08 0.14 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 16 6 -0.06 -0.12 -0.10 0.01 0.01 0.01 -0.13 -0.24 -0.19 17 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.03 18 6 0.11 0.12 -0.07 -0.01 -0.01 0.01 0.22 0.24 -0.13 19 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.02 20 6 -0.04 -0.00 0.16 0.00 0.00 -0.02 -0.08 -0.00 0.32 21 1 -0.05 0.00 0.17 0.01 -0.00 -0.02 -0.12 0.04 0.33 22 1 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.07 0.03 23 1 0.10 0.13 -0.08 -0.01 -0.02 0.01 0.20 0.28 -0.13 24 1 0.00 -0.04 0.01 0.00 0.01 -0.00 -0.01 -0.06 0.02 25 1 -0.08 -0.11 -0.11 0.01 0.01 0.01 -0.15 -0.24 -0.20 26 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.04 0.01 27 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.05 -0.03 28 1 -0.02 0.00 -0.02 -0.01 -0.00 0.01 0.06 0.02 0.01 40 41 42 A A A Frequencies -- 1045.9067 1047.6326 1078.4201 Red. masses -- 2.3099 2.1638 3.7451 Frc consts -- 1.4888 1.3992 2.5662 IR Inten -- 7.0096 5.6147 134.8187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 -0.02 -0.02 0.00 -0.19 0.29 -0.01 2 6 -0.01 0.00 -0.00 0.04 -0.01 0.02 0.07 -0.05 0.08 3 6 0.01 -0.01 -0.00 0.01 -0.01 0.01 0.12 -0.07 0.01 4 6 -0.00 -0.05 -0.04 -0.00 0.05 0.03 -0.04 0.02 -0.00 5 6 0.05 0.08 0.11 -0.05 -0.06 -0.08 -0.01 0.01 0.00 6 6 -0.07 0.07 0.00 0.07 -0.07 0.00 0.05 -0.01 0.03 7 6 -0.08 -0.06 -0.11 0.05 0.05 0.08 -0.07 0.02 -0.04 8 6 0.05 0.00 0.05 -0.04 -0.00 -0.04 -0.00 -0.03 -0.03 9 1 0.32 -0.09 0.15 -0.28 0.08 -0.14 -0.05 -0.01 -0.06 10 1 0.02 -0.31 -0.20 -0.04 0.29 0.17 -0.14 0.18 0.02 11 1 -0.07 0.09 0.01 0.07 -0.07 0.01 0.12 0.07 0.15 12 1 0.30 -0.03 0.23 -0.26 0.03 -0.20 -0.02 0.02 -0.00 13 1 0.09 -0.24 -0.13 -0.10 0.23 0.12 -0.15 0.30 0.09 14 8 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 15 6 0.02 0.02 -0.00 0.02 0.01 -0.01 0.07 0.02 0.02 16 6 0.00 -0.01 -0.07 0.01 -0.01 -0.07 -0.04 -0.02 0.01 17 6 0.00 0.04 0.12 0.00 0.05 0.14 0.01 -0.01 -0.05 18 6 -0.05 -0.05 0.03 -0.06 -0.06 0.03 0.02 0.03 0.03 19 6 -0.03 -0.08 -0.11 -0.02 -0.07 -0.12 -0.03 -0.03 0.01 20 6 0.02 0.05 0.04 0.02 0.05 0.04 0.01 0.02 -0.07 21 1 0.17 0.22 0.07 0.18 0.24 0.07 0.14 -0.03 -0.05 22 1 0.08 0.01 -0.30 0.11 0.03 -0.34 -0.16 -0.12 0.19 23 1 -0.05 -0.05 0.05 -0.06 -0.07 0.04 0.04 0.12 0.21 24 1 0.13 0.26 0.16 0.15 0.29 0.17 -0.02 -0.02 -0.06 25 1 0.14 0.05 -0.22 0.16 0.07 -0.26 -0.07 -0.16 0.22 26 8 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.10 -0.19 -0.02 27 1 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.09 0.08 -0.12 28 1 -0.04 -0.01 0.02 -0.10 -0.02 -0.01 -0.46 0.25 -0.08 43 44 45 A A A Frequencies -- 1102.9045 1108.8679 1179.4987 Red. masses -- 1.6764 1.6733 1.1357 Frc consts -- 1.2014 1.2123 0.9309 IR Inten -- 19.5362 14.1126 0.1393 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.03 0.04 -0.04 0.01 0.01 0.00 -0.01 2 6 -0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.02 0.01 -0.01 -0.03 0.07 0.03 0.00 0.00 -0.00 4 6 0.02 -0.01 0.01 -0.09 0.05 -0.04 -0.00 0.00 -0.00 5 6 -0.00 0.01 0.00 0.01 -0.09 -0.06 -0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.01 0.03 0.05 0.06 0.00 0.00 0.00 7 6 0.02 -0.00 0.01 -0.04 0.02 -0.02 0.00 -0.00 -0.00 8 6 -0.01 0.02 0.01 0.05 -0.09 -0.02 -0.00 0.00 -0.00 9 1 -0.06 0.05 -0.02 0.51 -0.27 0.17 -0.01 0.00 -0.00 10 1 0.04 -0.05 -0.01 -0.14 0.21 0.06 0.00 -0.01 -0.00 11 1 -0.05 -0.05 -0.08 0.24 0.27 0.41 0.00 0.01 0.01 12 1 -0.03 0.02 -0.01 0.19 -0.18 0.02 -0.00 0.00 -0.00 13 1 0.07 -0.10 -0.04 -0.21 0.28 0.05 -0.00 0.00 -0.00 14 8 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 15 6 0.01 0.04 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.01 16 6 -0.07 -0.09 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 17 6 0.03 0.01 -0.07 0.00 0.00 -0.01 -0.03 -0.04 -0.01 18 6 0.01 0.04 0.08 0.00 0.01 0.01 0.00 0.03 0.07 19 6 -0.04 -0.07 -0.03 -0.01 -0.01 -0.01 0.03 0.02 -0.04 20 6 0.07 0.05 -0.08 0.01 0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.28 0.36 -0.04 0.04 0.06 -0.00 -0.10 -0.14 -0.02 22 1 -0.17 -0.17 0.15 -0.02 -0.02 0.01 0.26 0.20 -0.40 23 1 0.05 0.24 0.49 0.01 0.03 0.07 0.05 0.29 0.60 24 1 0.17 0.19 -0.05 0.03 0.03 -0.00 -0.26 -0.36 -0.06 25 1 -0.29 -0.22 0.29 -0.05 -0.03 0.04 0.09 0.06 -0.13 26 8 -0.03 0.04 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 27 1 0.05 -0.06 0.04 -0.00 0.01 0.01 -0.01 0.01 -0.00 28 1 -0.01 -0.12 -0.02 0.03 -0.02 0.00 -0.01 -0.00 -0.01 46 47 48 A A A Frequencies -- 1181.9565 1197.2812 1201.6132 Red. masses -- 1.1272 1.9608 1.1747 Frc consts -- 0.9278 1.6561 0.9993 IR Inten -- 4.9723 72.8811 1.0343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.04 0.05 0.01 0.02 -0.02 2 6 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.03 -0.01 0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 -0.01 0.01 -0.01 -0.00 5 6 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.01 0.01 -0.00 6 6 0.03 0.03 0.05 -0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.05 -0.02 0.01 0.02 0.02 -0.00 0.01 0.00 8 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 0.00 9 1 -0.24 0.10 -0.11 0.26 -0.10 0.12 0.06 -0.03 0.03 10 1 0.21 -0.48 -0.20 -0.04 0.13 0.07 -0.02 0.05 0.02 11 1 0.30 0.32 0.50 0.04 0.05 0.07 0.01 0.01 0.01 12 1 -0.31 0.14 -0.15 -0.35 0.15 -0.17 -0.08 0.04 -0.04 13 1 0.02 -0.04 -0.02 0.17 -0.36 -0.13 0.04 -0.07 -0.03 14 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.01 -0.01 0.00 0.15 0.16 -0.07 -0.04 -0.05 0.02 16 6 -0.00 -0.00 0.00 0.03 0.03 -0.03 0.02 0.02 -0.04 17 6 0.00 0.00 -0.00 -0.04 -0.04 0.06 -0.02 -0.04 -0.02 18 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 -0.04 -0.06 -0.02 -0.01 -0.00 0.04 20 6 -0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.04 0.01 21 1 0.01 0.01 0.00 -0.15 -0.21 -0.06 0.33 0.45 0.08 22 1 0.00 0.00 -0.00 -0.17 -0.15 0.17 -0.19 -0.14 0.32 23 1 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.02 24 1 0.01 0.02 -0.00 -0.22 -0.28 0.03 -0.25 -0.34 -0.07 25 1 -0.00 -0.00 0.00 -0.01 0.00 0.04 0.28 0.19 -0.41 26 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 0.09 -0.13 0.04 -0.02 0.03 -0.00 28 1 0.04 0.00 0.01 -0.24 -0.27 0.07 0.07 0.06 -0.02 49 50 51 A A A Frequencies -- 1204.6703 1226.5348 1270.0555 Red. masses -- 1.3588 1.5488 2.9853 Frc consts -- 1.1618 1.3728 2.8372 IR Inten -- 7.9879 7.5703 262.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.02 -0.11 -0.02 0.02 -0.12 0.02 0.03 2 6 -0.01 0.01 0.00 -0.03 0.06 -0.07 0.23 -0.08 0.05 3 6 -0.00 0.01 0.01 0.08 -0.10 0.01 -0.16 0.18 0.02 4 6 -0.04 0.05 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 5 6 0.05 -0.03 0.02 -0.01 0.03 0.01 0.02 -0.06 -0.03 6 6 -0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 7 6 0.01 -0.03 -0.01 -0.03 0.01 -0.02 0.06 -0.02 0.04 8 6 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.05 0.02 -0.02 9 1 -0.34 0.14 -0.16 -0.05 0.00 -0.01 0.05 -0.01 0.02 10 1 0.13 -0.29 -0.12 -0.09 0.13 0.02 0.16 -0.24 -0.05 11 1 -0.03 -0.04 -0.05 0.02 0.00 0.02 -0.03 -0.02 -0.04 12 1 0.47 -0.22 0.22 -0.05 0.05 -0.00 0.19 -0.14 0.05 13 1 -0.19 0.38 0.15 -0.07 0.15 0.07 0.10 -0.25 -0.09 14 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.03 -0.03 15 6 0.07 0.08 -0.03 0.03 0.01 -0.07 -0.00 -0.06 -0.10 16 6 0.02 0.02 -0.02 -0.00 0.00 0.02 -0.02 -0.00 0.05 17 6 -0.03 -0.03 0.03 -0.00 0.01 0.02 0.02 0.04 0.01 18 6 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 19 6 -0.02 -0.03 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.04 20 6 0.02 0.02 -0.01 0.01 0.03 0.02 0.02 0.03 0.03 21 1 -0.00 -0.01 -0.02 0.05 0.05 0.03 0.10 0.13 0.05 22 1 -0.13 -0.11 0.16 0.00 -0.00 -0.02 0.08 0.07 -0.11 23 1 0.00 0.00 -0.01 0.01 0.04 0.07 0.01 0.03 0.07 24 1 -0.16 -0.21 0.01 -0.07 -0.10 0.01 -0.06 -0.08 -0.01 25 1 0.05 0.04 -0.06 -0.07 -0.04 0.12 -0.07 -0.05 0.15 26 8 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.02 -0.03 27 1 0.02 -0.03 0.01 0.26 -0.32 0.11 0.14 -0.17 0.01 28 1 -0.14 -0.11 0.01 0.78 0.09 0.20 0.31 0.59 -0.03 52 53 54 A A A Frequencies -- 1297.4505 1330.2536 1343.5866 Red. masses -- 1.9268 4.8187 2.4499 Frc consts -- 1.9111 5.0240 2.6057 IR Inten -- 122.5312 29.1064 7.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.13 -0.03 -0.01 -0.00 -0.00 -0.04 -0.10 0.01 2 6 0.06 -0.04 0.02 -0.05 0.03 -0.03 0.00 0.02 -0.01 3 6 -0.03 0.04 0.01 0.17 0.17 0.27 -0.00 -0.01 -0.00 4 6 -0.01 0.02 0.01 0.05 -0.16 -0.09 0.00 -0.00 -0.00 5 6 0.00 -0.02 -0.01 -0.19 0.07 -0.11 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.09 0.09 0.14 -0.00 0.00 0.00 7 6 0.01 -0.01 0.01 0.07 -0.20 -0.09 -0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 -0.15 0.05 -0.09 0.00 0.00 0.00 9 1 -0.02 0.01 -0.01 -0.20 0.07 -0.10 0.02 -0.01 0.01 10 1 0.03 -0.05 -0.01 -0.21 0.42 0.15 0.01 -0.01 -0.00 11 1 0.00 -0.00 0.00 -0.08 -0.09 -0.13 -0.01 -0.01 -0.01 12 1 0.10 -0.06 0.03 0.37 -0.19 0.16 -0.04 0.02 -0.01 13 1 0.02 -0.04 -0.02 0.08 -0.24 -0.12 -0.00 0.00 0.00 14 8 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 0.00 15 6 -0.02 0.03 0.15 0.00 0.01 -0.00 0.02 0.06 0.06 16 6 0.02 0.01 -0.06 0.00 0.00 -0.00 0.09 0.08 -0.11 17 6 -0.03 -0.06 -0.03 -0.00 -0.00 0.00 -0.08 -0.11 -0.00 18 6 0.00 0.02 0.06 0.00 0.00 0.00 0.01 0.07 0.14 19 6 0.04 0.03 -0.06 0.00 -0.00 -0.00 0.06 0.05 -0.10 20 6 -0.04 -0.07 -0.03 -0.00 -0.00 0.00 -0.09 -0.12 0.00 21 1 -0.05 -0.09 -0.03 -0.00 -0.00 -0.00 0.22 0.31 0.07 22 1 -0.07 -0.05 0.11 -0.01 -0.00 0.01 -0.02 -0.02 0.04 23 1 -0.01 -0.04 -0.09 -0.00 -0.00 -0.00 -0.02 -0.11 -0.24 24 1 0.14 0.18 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 25 1 0.10 0.06 -0.17 -0.01 -0.00 0.01 -0.21 -0.14 0.35 26 8 -0.05 -0.00 -0.02 0.01 0.00 0.01 0.02 -0.00 0.00 27 1 0.36 -0.49 0.17 -0.10 0.13 -0.03 -0.14 0.20 -0.08 28 1 0.30 -0.48 0.21 0.08 -0.06 0.03 0.13 0.60 -0.14 55 56 57 A A A Frequencies -- 1358.0213 1376.2508 1415.5626 Red. masses -- 1.4896 1.2903 1.2958 Frc consts -- 1.6186 1.4399 1.5298 IR Inten -- 18.7283 1.3747 86.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 -0.06 -0.01 -0.08 -0.01 -0.08 2 6 0.01 -0.01 0.01 0.00 0.01 -0.00 0.06 0.01 0.02 3 6 -0.03 -0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.01 4 6 0.06 -0.08 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 5 6 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 6 6 0.05 0.04 0.08 -0.00 -0.00 -0.00 0.01 0.00 0.01 7 6 0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 8 6 -0.10 0.07 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.01 9 1 0.46 -0.17 0.24 -0.02 0.01 -0.01 0.11 -0.05 0.05 10 1 0.13 -0.26 -0.09 -0.01 0.01 0.00 0.06 -0.13 -0.05 11 1 -0.13 -0.16 -0.23 0.00 0.00 0.00 -0.04 -0.05 -0.07 12 1 -0.19 0.09 -0.08 -0.01 0.00 -0.00 -0.03 0.00 -0.02 13 1 -0.22 0.52 0.23 0.01 -0.03 -0.02 -0.02 0.04 0.02 14 8 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 15 6 -0.00 0.00 0.01 0.01 0.05 0.08 0.02 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 0.02 0.01 -0.04 0.01 0.01 -0.01 20 6 0.00 0.00 -0.00 0.03 0.04 -0.00 -0.00 0.00 0.00 21 1 -0.01 -0.02 -0.00 -0.27 -0.37 -0.06 -0.00 -0.02 0.00 22 1 -0.01 -0.01 0.01 -0.19 -0.15 0.27 -0.02 -0.02 0.03 23 1 0.00 0.01 0.01 0.02 0.12 0.25 0.00 0.01 0.03 24 1 0.01 0.01 0.00 0.20 0.27 0.03 0.01 0.02 0.01 25 1 0.02 0.01 -0.03 0.22 0.15 -0.34 0.00 -0.01 0.01 26 8 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.04 0.01 0.05 27 1 0.10 -0.12 0.03 -0.06 0.09 -0.04 -0.44 0.54 -0.11 28 1 -0.06 0.09 -0.03 0.17 0.46 -0.10 0.39 -0.50 0.16 58 59 60 A A A Frequencies -- 1481.5407 1487.9705 1527.5167 Red. masses -- 2.1615 2.1371 2.1081 Frc consts -- 2.7953 2.7877 2.8981 IR Inten -- 23.0959 6.4840 1.4911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.04 0.03 0.01 0.00 0.01 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.01 3 6 -0.08 -0.07 -0.11 0.02 0.02 0.02 0.10 -0.09 0.02 4 6 0.08 -0.02 0.05 -0.02 0.00 -0.01 -0.01 0.09 0.06 5 6 -0.11 0.10 -0.01 0.02 -0.02 0.00 -0.11 0.02 -0.07 6 6 -0.05 -0.06 -0.09 0.01 0.01 0.02 0.06 -0.08 -0.01 7 6 0.10 -0.10 0.01 -0.02 0.02 -0.00 -0.03 0.13 0.08 8 6 -0.03 0.08 0.04 0.01 -0.02 -0.01 -0.09 0.00 -0.08 9 1 0.13 0.03 0.12 -0.04 -0.00 -0.03 0.36 -0.21 0.13 10 1 -0.09 0.35 0.19 0.01 -0.07 -0.04 0.22 -0.40 -0.13 11 1 0.29 0.30 0.47 -0.06 -0.06 -0.10 0.09 -0.07 0.03 12 1 0.39 -0.11 0.24 -0.08 0.02 -0.05 0.38 -0.20 0.16 13 1 0.02 0.13 0.12 -0.01 -0.03 -0.02 0.23 -0.41 -0.14 14 8 -0.00 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.03 -0.01 -0.07 -0.14 -0.01 -0.01 0.00 16 6 0.01 0.02 0.01 0.06 0.08 0.02 0.00 0.00 -0.01 17 6 -0.02 -0.02 0.01 -0.08 -0.08 0.06 0.01 0.01 0.01 18 6 -0.00 -0.01 -0.02 -0.01 -0.06 -0.12 -0.01 -0.01 0.00 19 6 0.02 0.02 -0.01 0.08 0.10 -0.04 0.01 0.00 -0.01 20 6 -0.01 -0.01 0.02 -0.05 -0.04 0.08 0.01 0.01 0.01 21 1 0.02 0.03 0.03 0.10 0.17 0.12 -0.03 -0.03 0.00 22 1 -0.04 -0.02 0.08 -0.16 -0.08 0.35 -0.02 -0.02 0.03 23 1 0.01 0.06 0.12 0.05 0.26 0.56 -0.01 -0.01 0.01 24 1 0.05 0.07 0.03 0.19 0.30 0.13 -0.03 -0.04 0.00 25 1 -0.01 0.00 0.04 -0.06 -0.00 0.21 -0.03 -0.02 0.03 26 8 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.05 0.06 -0.01 0.06 -0.07 0.02 0.04 -0.05 0.01 28 1 0.01 -0.09 0.02 -0.17 -0.19 0.04 -0.06 0.07 -0.02 61 62 63 A A A Frequencies -- 1528.9845 1612.2422 1620.7180 Red. masses -- 2.1269 5.1161 5.3108 Frc consts -- 2.9296 7.8352 8.2192 IR Inten -- 9.7409 40.1454 2.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.01 0.03 0.03 2 6 -0.01 0.01 0.00 0.01 -0.09 -0.04 -0.00 -0.01 -0.01 3 6 0.01 -0.01 0.00 -0.13 -0.11 -0.18 0.02 0.02 0.03 4 6 -0.00 0.01 0.01 0.03 0.13 0.12 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.01 -0.17 -0.03 -0.16 0.02 0.01 0.02 6 6 0.01 -0.01 -0.00 0.18 0.14 0.26 -0.02 -0.02 -0.03 7 6 -0.00 0.01 0.01 -0.08 -0.08 -0.13 0.00 0.02 0.02 8 6 -0.01 -0.00 -0.01 0.18 -0.02 0.13 -0.02 -0.01 -0.02 9 1 0.03 -0.02 0.01 -0.26 0.17 -0.08 0.02 -0.02 -0.00 10 1 0.02 -0.04 -0.01 -0.15 0.03 -0.10 0.03 -0.02 0.00 11 1 0.01 -0.01 0.00 -0.21 -0.29 -0.40 0.03 0.03 0.05 12 1 0.04 -0.02 0.02 0.21 -0.22 0.00 -0.02 0.03 0.01 13 1 0.02 -0.04 -0.01 0.21 -0.25 -0.02 -0.04 0.04 0.01 14 8 0.00 -0.00 -0.00 0.00 0.07 0.04 0.00 0.01 0.00 15 6 0.08 0.09 -0.05 -0.00 -0.01 -0.03 -0.03 -0.13 -0.26 16 6 -0.04 -0.00 0.11 -0.00 0.00 0.02 -0.04 0.02 0.19 17 6 -0.08 -0.12 -0.05 -0.01 -0.02 -0.02 -0.06 -0.13 -0.15 18 6 0.06 0.07 -0.04 0.00 0.02 0.04 0.03 0.15 0.31 19 6 -0.06 -0.03 0.13 -0.00 -0.01 -0.02 0.02 -0.04 -0.20 20 6 -0.05 -0.09 -0.06 0.01 0.02 0.01 0.08 0.16 0.13 21 1 0.27 0.35 -0.01 -0.03 -0.04 0.01 -0.21 -0.24 0.08 22 1 0.25 0.21 -0.34 -0.02 -0.02 0.00 -0.15 -0.19 0.05 23 1 0.08 0.08 -0.05 -0.00 -0.03 -0.06 -0.04 -0.21 -0.44 24 1 0.29 0.39 0.01 0.02 0.02 -0.01 0.15 0.15 -0.13 25 1 0.26 0.22 -0.32 0.02 0.02 -0.01 0.18 0.19 -0.13 26 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 0.00 0.00 -0.03 0.04 -0.01 0.02 -0.02 0.01 28 1 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.13 -0.17 0.04 64 65 66 A A A Frequencies -- 1631.9339 1636.2248 1693.2327 Red. masses -- 5.2582 5.3354 10.8027 Frc consts -- 8.2508 8.4159 18.2481 IR Inten -- 84.4947 3.5434 388.3815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 2 6 -0.00 0.08 0.04 0.00 -0.02 -0.01 0.09 0.61 0.37 3 6 0.10 -0.17 -0.05 0.01 -0.01 0.00 -0.08 -0.05 -0.10 4 6 -0.15 0.26 0.08 -0.01 0.02 0.00 0.07 -0.05 0.02 5 6 0.18 -0.16 0.03 0.02 -0.01 0.01 -0.09 0.04 -0.04 6 6 -0.07 0.12 0.04 -0.01 0.01 -0.00 0.05 0.00 0.04 7 6 0.15 -0.25 -0.07 0.02 -0.02 -0.00 -0.05 0.03 -0.02 8 6 -0.20 0.17 -0.03 -0.02 0.02 -0.01 0.11 -0.02 0.07 9 1 0.28 -0.03 0.21 0.03 -0.01 0.02 -0.13 0.09 -0.02 10 1 -0.10 0.32 0.17 -0.00 0.03 0.02 -0.04 0.01 -0.03 11 1 -0.14 0.07 -0.06 -0.01 0.01 0.00 0.00 -0.06 -0.04 12 1 -0.24 0.02 -0.18 -0.03 0.01 -0.02 0.10 -0.04 0.05 13 1 0.15 -0.39 -0.19 0.01 -0.03 -0.02 0.01 0.08 0.08 14 8 -0.01 -0.04 -0.02 0.00 0.01 0.01 -0.07 -0.40 -0.24 15 6 0.01 0.00 -0.02 -0.13 -0.14 0.08 -0.03 -0.03 -0.01 16 6 -0.02 -0.01 0.02 0.18 0.16 -0.19 0.01 0.02 -0.00 17 6 0.01 0.01 -0.01 -0.17 -0.21 0.05 -0.02 -0.02 -0.01 18 6 -0.01 -0.00 0.02 0.08 0.09 -0.07 0.01 0.01 0.01 19 6 0.01 0.01 -0.02 -0.16 -0.15 0.17 -0.01 -0.01 0.00 20 6 -0.01 -0.01 0.01 0.18 0.22 -0.04 0.02 0.03 0.00 21 1 0.00 0.01 0.01 -0.21 -0.31 -0.12 -0.03 -0.04 -0.01 22 1 -0.02 -0.01 0.02 0.14 0.07 -0.30 0.00 -0.00 -0.02 23 1 -0.01 -0.02 -0.02 0.10 0.12 -0.04 0.01 0.00 -0.02 24 1 -0.01 -0.01 -0.02 0.16 0.26 0.13 0.02 0.03 0.00 25 1 0.03 0.02 -0.04 -0.20 -0.11 0.38 0.00 0.01 0.02 26 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.04 -0.05 0.01 -0.00 0.01 -0.00 0.16 -0.20 0.03 28 1 -0.07 0.02 -0.02 0.04 0.01 -0.00 -0.23 -0.00 -0.06 67 68 69 A A A Frequencies -- 3040.5207 3158.6800 3162.8252 Red. masses -- 1.0832 1.0876 1.0873 Frc consts -- 5.9000 6.3935 6.4081 IR Inten -- 34.8350 8.0704 1.6405 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 0.00 0.00 0.00 0.00 -0.00 -0.00 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 -0.02 -0.00 -0.02 -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 0.00 0.01 0.01 -0.02 -0.05 -0.04 17 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.04 18 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 6 0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.02 -0.00 -0.07 0.01 -0.00 -0.03 21 1 0.01 0.00 -0.02 -0.19 0.03 0.81 -0.07 0.01 0.30 22 1 0.00 0.00 0.00 -0.16 -0.30 -0.26 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.14 0.15 -0.08 -0.16 -0.17 0.10 24 1 -0.00 0.00 0.00 -0.04 0.01 0.18 0.12 -0.02 -0.51 25 1 0.00 0.00 0.00 -0.05 -0.10 -0.09 0.28 0.53 0.45 26 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.22 0.26 0.94 -0.01 0.00 0.02 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3171.2954 3172.1247 3179.5168 Red. masses -- 1.0899 1.0867 1.0937 Frc consts -- 6.4584 6.4428 6.5140 IR Inten -- 7.7342 0.3555 36.7755 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 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 -0.00 -0.00 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.00 -0.00 -0.00 -0.01 -0.11 -0.09 -0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 0.40 0.03 0.35 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 -0.50 0.50 -0.02 -0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.02 -0.33 -0.27 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.07 0.01 0.06 -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 -0.02 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 17 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.05 18 6 -0.04 -0.04 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.01 0.02 0.02 0.00 0.00 -0.00 -0.02 -0.04 -0.03 20 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 0.01 0.00 -0.02 21 1 0.08 -0.01 -0.32 -0.00 0.00 0.00 -0.06 0.01 0.23 22 1 -0.15 -0.28 -0.23 -0.00 -0.00 -0.00 0.25 0.45 0.38 23 1 0.42 0.46 -0.26 -0.00 -0.00 0.00 0.02 0.02 -0.02 24 1 -0.05 0.00 0.19 0.00 -0.00 -0.00 -0.15 0.02 0.61 25 1 0.19 0.35 0.30 -0.00 -0.00 -0.00 0.13 0.26 0.21 26 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3182.1160 3189.4951 3190.6183 Red. masses -- 1.0895 1.0975 1.0934 Frc consts -- 6.5000 6.5779 6.5583 IR Inten -- 9.6839 19.5520 18.3802 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 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 5 6 -0.00 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 6 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.04 0.00 7 6 -0.04 -0.00 -0.04 0.00 0.00 0.00 0.02 0.00 0.02 8 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 9 1 -0.01 -0.20 -0.16 0.00 0.00 0.00 0.01 0.27 0.22 10 1 0.50 0.04 0.44 -0.01 -0.00 -0.00 -0.23 -0.02 -0.21 11 1 0.10 -0.10 0.00 -0.01 0.01 -0.00 -0.46 0.46 -0.02 12 1 0.02 0.51 0.42 0.00 0.01 0.01 0.02 0.40 0.33 13 1 -0.13 -0.02 -0.12 -0.00 -0.00 -0.00 -0.20 -0.02 -0.18 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.01 -0.00 -0.04 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.04 0.04 -0.02 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 21 1 0.00 -0.00 -0.00 0.04 -0.00 -0.15 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.19 -0.35 -0.30 0.00 0.01 0.00 23 1 -0.00 -0.00 0.00 -0.41 -0.45 0.25 0.01 0.01 -0.00 24 1 0.00 -0.00 -0.00 -0.12 0.02 0.48 0.00 -0.00 -0.01 25 1 -0.00 -0.00 -0.00 0.07 0.14 0.11 -0.00 -0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 76 77 78 A A A Frequencies -- 3200.5419 3207.5609 3637.2725 Red. masses -- 1.0938 1.0930 1.0645 Frc consts -- 6.6011 6.6257 8.2973 IR Inten -- 12.0431 6.8200 198.1974 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 -0.00 -0.01 -0.06 -0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 7 6 -0.03 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.06 -0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.03 0.69 0.55 -0.00 -0.05 -0.04 -0.00 0.00 -0.00 10 1 0.30 0.03 0.27 -0.06 -0.01 -0.05 0.00 0.00 0.00 11 1 0.12 -0.12 0.00 -0.08 0.08 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.05 -0.04 0.01 0.25 0.20 0.00 -0.00 -0.00 13 1 0.10 0.01 0.09 0.69 0.07 0.62 -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 0.00 0.00 0.00 0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.04 -0.04 27 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.47 0.61 0.63 28 1 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2215.312945 4751.357412 5757.239906 X 0.999999 0.001253 0.000174 Y -0.001256 0.999811 0.019424 Z -0.000149 -0.019424 0.999811 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03910 0.01823 0.01504 Rotational constants (GHZ): 0.81467 0.37984 0.31347 Zero-point vibrational energy 585920.0 (Joules/Mol) 140.03824 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.64 47.96 68.42 126.05 203.14 (Kelvin) 231.75 272.47 357.67 439.03 521.72 547.64 587.87 595.94 605.63 654.46 697.37 757.83 869.37 907.93 911.83 976.86 1002.19 1014.53 1026.97 1115.29 1122.84 1228.49 1231.15 1236.31 1252.03 1352.58 1378.35 1408.04 1424.42 1434.45 1453.23 1465.32 1466.32 1467.88 1504.83 1507.31 1551.61 1586.83 1595.41 1697.04 1700.57 1722.62 1728.85 1733.25 1764.71 1827.33 1866.74 1913.94 1933.12 1953.89 1980.12 2036.68 2131.61 2140.86 2197.76 2199.87 2319.66 2331.85 2347.99 2354.16 2436.18 4374.63 4544.64 4550.60 4562.79 4563.98 4574.62 4578.36 4588.97 4590.59 4604.87 4614.96 5233.22 Zero-point correction= 0.223165 (Hartree/Particle) Thermal correction to Energy= 0.236388 Thermal correction to Enthalpy= 0.237332 Thermal correction to Gibbs Free Energy= 0.181241 Sum of electronic and zero-point Energies= -691.152228 Sum of electronic and thermal Energies= -691.139005 Sum of electronic and thermal Enthalpies= -691.138061 Sum of electronic and thermal Free Energies= -691.194153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.336 51.696 118.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.472 Vibrational 146.558 45.734 43.624 Vibration 1 0.593 1.985 6.446 Vibration 2 0.594 1.983 5.621 Vibration 3 0.595 1.979 4.917 Vibration 4 0.601 1.958 3.713 Vibration 5 0.615 1.912 2.788 Vibration 6 0.622 1.890 2.537 Vibration 7 0.633 1.854 2.234 Vibration 8 0.662 1.765 1.741 Vibration 9 0.696 1.664 1.389 Vibration 10 0.736 1.549 1.111 Vibration 11 0.750 1.511 1.037 Vibration 12 0.773 1.452 0.932 Vibration 13 0.778 1.439 0.912 Vibration 14 0.783 1.425 0.889 Vibration 15 0.813 1.350 0.781 Vibration 16 0.841 1.284 0.698 Vibration 17 0.882 1.191 0.595 Vibration 18 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.431649D-83 -83.364870 -191.954706 Total V=0 0.192256D+20 19.283880 44.402775 Vib (Bot) 0.127596D-97 -97.894164 -225.409642 Vib (Bot) 1 0.941876D+01 0.973994 2.242704 Vib (Bot) 2 0.621051D+01 0.793127 1.826243 Vib (Bot) 3 0.434839D+01 0.638329 1.469807 Vib (Bot) 4 0.234771D+01 0.370645 0.853442 Vib (Bot) 5 0.143969D+01 0.158269 0.364427 Vib (Bot) 6 0.125469D+01 0.098535 0.226886 Vib (Bot) 7 0.105709D+01 0.024113 0.055523 Vib (Bot) 8 0.785627D+00 -0.104784 -0.241273 Vib (Bot) 9 0.621419D+00 -0.206616 -0.475750 Vib (Bot) 10 0.504591D+00 -0.297061 -0.684008 Vib (Bot) 11 0.474805D+00 -0.323485 -0.744852 Vib (Bot) 12 0.433462D+00 -0.363049 -0.835952 Vib (Bot) 13 0.425796D+00 -0.370798 -0.853794 Vib (Bot) 14 0.416840D+00 -0.380031 -0.875053 Vib (Bot) 15 0.375503D+00 -0.425386 -0.979488 Vib (Bot) 16 0.343658D+00 -0.463874 -1.068109 Vib (Bot) 17 0.304560D+00 -0.516327 -1.188886 Vib (Bot) 18 0.246041D+00 -0.608992 -1.402256 Vib (V=0) 0.568311D+05 4.754586 10.947839 Vib (V=0) 1 0.993203D+01 0.997038 2.295765 Vib (V=0) 2 0.673060D+01 0.828054 1.906665 Vib (V=0) 3 0.487705D+01 0.688157 1.584540 Vib (V=0) 4 0.290037D+01 0.462453 1.064837 Vib (V=0) 5 0.202404D+01 0.306219 0.705096 Vib (V=0) 6 0.185064D+01 0.267323 0.615533 Vib (V=0) 7 0.166938D+01 0.222555 0.512452 Vib (V=0) 8 0.143124D+01 0.155713 0.358542 Vib (V=0) 9 0.129760D+01 0.113140 0.260514 Vib (V=0) 10 0.121036D+01 0.082915 0.190918 Vib (V=0) 11 0.118952D+01 0.075372 0.173551 Vib (V=0) 12 0.116173D+01 0.065106 0.149912 Vib (V=0) 13 0.115674D+01 0.063234 0.145602 Vib (V=0) 14 0.115097D+01 0.061062 0.140601 Vib (V=0) 15 0.112530D+01 0.051269 0.118052 Vib (V=0) 16 0.110671D+01 0.044035 0.101394 Vib (V=0) 17 0.108545D+01 0.035612 0.081999 Vib (V=0) 18 0.105726D+01 0.024181 0.055679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.278663D+07 6.445079 14.840343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073592 -0.000012951 0.000078000 2 6 -0.000066630 0.000006973 -0.000046304 3 6 0.000028250 0.000000564 0.000013612 4 6 0.000006474 -0.000001103 0.000004570 5 6 -0.000004522 -0.000002870 -0.000002044 6 6 -0.000004026 -0.000005080 0.000011251 7 6 0.000011917 -0.000000598 0.000000721 8 6 -0.000013209 -0.000001905 -0.000014256 9 1 -0.000000064 -0.000001178 0.000002021 10 1 -0.000003489 -0.000003520 0.000001549 11 1 -0.000000204 -0.000004370 0.000000787 12 1 0.000001332 -0.000002473 0.000002293 13 1 0.000002070 -0.000000185 0.000001462 14 8 0.000020004 0.000002089 0.000005726 15 6 -0.000015697 -0.000000603 -0.000008913 16 6 -0.000012165 0.000027604 0.000007941 17 6 0.000016954 -0.000015114 -0.000025357 18 6 -0.000022044 -0.000016174 0.000026656 19 6 -0.000003593 0.000045456 0.000004390 20 6 0.000026383 -0.000027550 -0.000032841 21 1 -0.000004698 0.000007083 0.000010125 22 1 0.000001931 -0.000006984 0.000000400 23 1 0.000000424 0.000004074 -0.000007520 24 1 -0.000001033 0.000002094 -0.000000829 25 1 0.000001395 -0.000002025 -0.000006232 26 8 -0.000046420 -0.000006102 -0.000018412 27 1 0.000017659 0.000008926 -0.000008039 28 1 -0.000010590 0.000005920 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078000 RMS 0.000019705 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035529 RMS 0.000008260 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 --- 0.00143 0.00208 0.00372 0.01273 0.01459 Eigenvalues --- 0.01581 0.01690 0.01706 0.01741 0.01761 Eigenvalues --- 0.02073 0.02162 0.02314 0.02343 0.02481 Eigenvalues --- 0.02500 0.02663 0.02722 0.02840 0.02848 Eigenvalues --- 0.02866 0.02896 0.03643 0.05786 0.06778 Eigenvalues --- 0.07226 0.10824 0.10831 0.11334 0.11447 Eigenvalues --- 0.11843 0.11951 0.12362 0.12417 0.12738 Eigenvalues --- 0.12810 0.15965 0.16411 0.17677 0.18256 Eigenvalues --- 0.18449 0.19212 0.19471 0.19547 0.19572 Eigenvalues --- 0.19645 0.20261 0.22387 0.26662 0.27622 Eigenvalues --- 0.28394 0.29755 0.31397 0.33264 0.35183 Eigenvalues --- 0.35454 0.35533 0.35598 0.35622 0.35654 Eigenvalues --- 0.35807 0.35895 0.36139 0.36905 0.37100 Eigenvalues --- 0.39248 0.40581 0.40826 0.41065 0.43095 Eigenvalues --- 0.45356 0.45663 0.45697 0.45794 0.48684 Eigenvalues --- 0.50098 0.50242 0.77095 Angle between quadratic step and forces= 74.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069988 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91189 -0.00003 0.00000 -0.00020 -0.00020 2.91169 R2 2.87702 0.00000 0.00000 -0.00006 -0.00006 2.87696 R3 2.68239 0.00004 0.00000 0.00021 0.00021 2.68260 R4 2.06677 -0.00000 0.00000 0.00003 0.00003 2.06680 R5 2.80213 0.00003 0.00000 0.00013 0.00013 2.80227 R6 2.31049 -0.00001 0.00000 -0.00003 -0.00003 2.31047 R7 2.64562 0.00000 0.00000 0.00000 0.00000 2.64562 R8 2.64902 -0.00001 0.00000 -0.00003 -0.00003 2.64898 R9 2.62547 -0.00000 0.00000 -0.00001 -0.00001 2.62546 R10 2.04271 0.00000 0.00000 -0.00000 -0.00000 2.04270 R11 2.63011 0.00000 0.00000 0.00002 0.00002 2.63013 R12 2.04628 0.00000 0.00000 0.00000 0.00000 2.04628 R13 2.63489 -0.00001 0.00000 -0.00003 -0.00003 2.63486 R14 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R15 2.61948 0.00001 0.00000 0.00003 0.00003 2.61951 R16 2.04661 0.00000 0.00000 0.00000 0.00000 2.04661 R17 2.04473 0.00000 0.00000 -0.00000 -0.00000 2.04473 R18 2.64039 -0.00001 0.00000 -0.00005 -0.00005 2.64034 R19 2.63428 0.00001 0.00000 0.00006 0.00006 2.63434 R20 2.62654 0.00002 0.00000 0.00007 0.00007 2.62661 R21 2.04890 -0.00000 0.00000 -0.00001 -0.00001 2.04889 R22 2.63344 -0.00002 0.00000 -0.00008 -0.00008 2.63337 R23 2.04747 -0.00000 0.00000 -0.00000 -0.00000 2.04747 R24 2.62844 0.00002 0.00000 0.00007 0.00007 2.62851 R25 2.04729 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.63194 -0.00002 0.00000 -0.00009 -0.00009 2.63185 R27 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R28 2.04955 -0.00000 0.00000 0.00000 0.00000 2.04955 R29 1.84136 -0.00002 0.00000 -0.00002 -0.00002 1.84134 A1 1.95168 0.00003 0.00000 0.00040 0.00040 1.95209 A2 1.89474 0.00000 0.00000 -0.00000 -0.00000 1.89474 A3 1.89326 -0.00001 0.00000 -0.00016 -0.00016 1.89310 A4 1.93823 -0.00002 0.00000 -0.00027 -0.00027 1.93796 A5 1.89820 0.00000 0.00000 0.00007 0.00007 1.89826 A6 1.88612 -0.00000 0.00000 -0.00005 -0.00005 1.88607 A7 2.11371 -0.00001 0.00000 -0.00006 -0.00006 2.11364 A8 2.04669 0.00002 0.00000 0.00014 0.00014 2.04683 A9 2.12277 -0.00001 0.00000 -0.00008 -0.00008 2.12269 A10 2.13742 0.00001 0.00000 0.00006 0.00006 2.13748 A11 2.06576 -0.00001 0.00000 -0.00006 -0.00006 2.06570 A12 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 A13 2.09926 -0.00000 0.00000 -0.00001 -0.00001 2.09926 A14 2.10744 0.00000 0.00000 0.00001 0.00001 2.10745 A15 2.07645 -0.00000 0.00000 -0.00001 -0.00001 2.07644 A16 2.09583 0.00000 0.00000 0.00001 0.00001 2.09584 A17 2.09043 -0.00000 0.00000 -0.00001 -0.00001 2.09043 A18 2.09692 -0.00000 0.00000 -0.00001 -0.00001 2.09691 A19 2.09548 -0.00000 0.00000 -0.00001 -0.00001 2.09546 A20 2.09356 -0.00000 0.00000 -0.00001 -0.00001 2.09354 A21 2.09415 0.00000 0.00000 0.00003 0.00003 2.09418 A22 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A23 2.09592 0.00000 0.00000 0.00002 0.00002 2.09594 A24 2.09356 -0.00000 0.00000 -0.00002 -0.00002 2.09353 A25 2.10220 0.00000 0.00000 0.00001 0.00001 2.10221 A26 2.07604 0.00000 0.00000 0.00003 0.00003 2.07607 A27 2.10494 -0.00000 0.00000 -0.00003 -0.00003 2.10490 A28 2.10537 -0.00000 0.00000 -0.00005 -0.00005 2.10532 A29 2.09936 0.00000 0.00000 0.00003 0.00003 2.09938 A30 2.07779 0.00000 0.00000 0.00003 0.00003 2.07782 A31 2.10248 -0.00000 0.00000 -0.00001 -0.00001 2.10247 A32 2.09468 0.00001 0.00000 0.00004 0.00004 2.09472 A33 2.08601 -0.00000 0.00000 -0.00003 -0.00003 2.08598 A34 2.09700 -0.00000 0.00000 -0.00002 -0.00002 2.09698 A35 2.09063 0.00000 0.00000 -0.00001 -0.00001 2.09062 A36 2.09555 0.00000 0.00000 0.00003 0.00003 2.09558 A37 2.08951 0.00000 0.00000 0.00003 0.00003 2.08954 A38 2.09633 0.00000 0.00000 0.00006 0.00006 2.09639 A39 2.09734 -0.00001 0.00000 -0.00008 -0.00008 2.09726 A40 2.09494 0.00000 0.00000 -0.00000 -0.00000 2.09494 A41 2.09750 -0.00001 0.00000 -0.00009 -0.00009 2.09741 A42 2.09074 0.00001 0.00000 0.00010 0.00010 2.09083 A43 2.10464 -0.00000 0.00000 -0.00001 -0.00001 2.10462 A44 2.09009 -0.00001 0.00000 -0.00012 -0.00012 2.08997 A45 2.08843 0.00001 0.00000 0.00013 0.00013 2.08857 A46 1.84124 -0.00002 0.00000 -0.00012 -0.00012 1.84112 D1 1.18465 0.00001 0.00000 -0.00064 -0.00064 1.18401 D2 -1.95073 0.00001 0.00000 -0.00080 -0.00080 -1.95154 D3 -2.95415 -0.00000 0.00000 -0.00072 -0.00072 -2.95488 D4 0.19365 -0.00000 0.00000 -0.00089 -0.00089 0.19276 D5 -0.90862 -0.00001 0.00000 -0.00087 -0.00087 -0.90949 D6 2.23918 -0.00001 0.00000 -0.00103 -0.00103 2.23815 D7 0.91664 0.00000 0.00000 0.00007 0.00007 0.91671 D8 -2.26435 0.00000 0.00000 0.00001 0.00001 -2.26434 D9 -1.20282 -0.00000 0.00000 -0.00002 -0.00002 -1.20283 D10 1.89938 -0.00000 0.00000 -0.00007 -0.00007 1.89931 D11 3.00701 0.00001 0.00000 0.00017 0.00017 3.00718 D12 -0.17398 0.00001 0.00000 0.00011 0.00011 -0.17387 D13 -0.17582 -0.00001 0.00000 0.00139 0.00139 -0.17442 D14 1.97666 0.00001 0.00000 0.00172 0.00172 1.97838 D15 -2.22591 0.00000 0.00000 0.00161 0.00161 -2.22430 D16 0.20965 -0.00000 0.00000 -0.00024 -0.00024 0.20942 D17 -2.95124 -0.00000 0.00000 -0.00025 -0.00025 -2.95149 D18 -2.93842 -0.00000 0.00000 -0.00006 -0.00006 -2.93848 D19 0.18387 -0.00000 0.00000 -0.00008 -0.00008 0.18379 D20 3.12025 0.00000 0.00000 -0.00001 -0.00001 3.12024 D21 -0.01232 0.00000 0.00000 -0.00002 -0.00002 -0.01234 D22 -0.00189 0.00000 0.00000 0.00000 0.00000 -0.00189 D23 -3.13446 0.00000 0.00000 -0.00001 -0.00001 -3.13446 D24 -3.12829 -0.00000 0.00000 0.00001 0.00001 -3.12828 D25 0.01750 -0.00000 0.00000 -0.00000 -0.00000 0.01749 D26 -0.00534 0.00000 0.00000 -0.00001 -0.00001 -0.00535 D27 3.14044 -0.00000 0.00000 -0.00002 -0.00002 3.14042 D28 0.00674 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D29 -3.13441 -0.00000 0.00000 -0.00000 -0.00000 -3.13441 D30 3.13946 -0.00000 0.00000 0.00001 0.00001 3.13947 D31 -0.00168 -0.00000 0.00000 0.00001 0.00001 -0.00167 D32 -0.00440 -0.00000 0.00000 -0.00000 -0.00000 -0.00440 D33 3.13795 -0.00000 0.00000 -0.00001 -0.00001 3.13794 D34 3.13675 -0.00000 0.00000 -0.00000 -0.00000 3.13674 D35 -0.00409 -0.00000 0.00000 -0.00001 -0.00001 -0.00410 D36 -0.00282 0.00000 0.00000 0.00000 0.00000 -0.00281 D37 3.13981 0.00000 0.00000 0.00002 0.00002 3.13983 D38 3.13802 0.00000 0.00000 0.00001 0.00001 3.13803 D39 -0.00253 0.00000 0.00000 0.00002 0.00002 -0.00251 D40 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D41 -3.13815 0.00000 0.00000 0.00002 0.00002 -3.13814 D42 -3.13493 -0.00000 0.00000 -0.00001 -0.00001 -3.13494 D43 0.00240 -0.00000 0.00000 0.00000 0.00000 0.00240 D44 3.10537 -0.00000 0.00000 -0.00005 -0.00005 3.10532 D45 -0.02986 0.00000 0.00000 -0.00002 -0.00002 -0.02988 D46 0.00269 0.00000 0.00000 0.00001 0.00001 0.00270 D47 -3.13254 0.00000 0.00000 0.00003 0.00003 -3.13250 D48 -3.10546 -0.00000 0.00000 0.00005 0.00005 -3.10541 D49 0.02810 0.00000 0.00000 0.00009 0.00009 0.02819 D50 -0.00264 -0.00000 0.00000 -0.00001 -0.00001 -0.00265 D51 3.13092 0.00000 0.00000 0.00003 0.00003 3.13095 D52 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D53 3.13958 -0.00000 0.00000 -0.00004 -0.00004 3.13954 D54 3.13525 -0.00000 0.00000 -0.00004 -0.00004 3.13522 D55 -0.00834 -0.00000 0.00000 -0.00006 -0.00006 -0.00840 D56 -0.00276 0.00000 0.00000 0.00002 0.00002 -0.00274 D57 3.14085 0.00000 0.00000 0.00006 0.00006 3.14091 D58 3.14084 0.00000 0.00000 0.00004 0.00004 3.14088 D59 0.00127 0.00000 0.00000 0.00008 0.00008 0.00135 D60 0.00281 -0.00000 0.00000 -0.00002 -0.00002 0.00279 D61 -3.13447 -0.00000 0.00000 -0.00002 -0.00002 -3.13450 D62 -3.14080 -0.00000 0.00000 -0.00006 -0.00006 -3.14086 D63 0.00510 -0.00000 0.00000 -0.00006 -0.00006 0.00504 D64 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00008 D65 -3.13366 -0.00000 0.00000 -0.00003 -0.00003 -3.13369 D66 3.13720 0.00000 0.00000 0.00002 0.00002 3.13722 D67 0.00363 -0.00000 0.00000 -0.00002 -0.00002 0.00361 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-4.584309D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5408 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5224 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4196 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4829 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2226 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3918 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3943 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R16 R(7,10) 1.083 -DE/DX = 0.0 ! ! R17 R(8,9) 1.082 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3972 -DE/DX = 0.0 ! ! R19 R(15,20) 1.394 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3899 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0842 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3935 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.391 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3927 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0835 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0846 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.8463 -DE/DX = 0.0 ! ! A2 A(2,1,26) 108.5606 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.4665 -DE/DX = 0.0 ! ! A4 A(15,1,26) 111.0369 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.7624 -DE/DX = 0.0 ! ! A6 A(26,1,28) 108.0638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1028 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.2749 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.6214 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.4688 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3556 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1664 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2787 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.748 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.9713 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.083 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7727 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1443 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0612 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9512 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.9876 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9609 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0885 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9506 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4477 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.9498 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.602 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.626 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.2859 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.0502 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4624 -DE/DX = 0.0 ! ! A32 A(15,16,25) 120.0188 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.5178 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.1483 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.7835 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.0681 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7218 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1142 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.1639 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.0311 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.1725 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7959 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.5859 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.7463 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.6662 -DE/DX = 0.0 ! ! A46 A(1,26,27) 105.4885 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 67.8389 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -111.8148 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -169.3019 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 11.0444 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) -52.1098 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) 128.2365 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 52.5235 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -129.7371 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -68.9172 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 108.8222 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 172.2986 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -9.962 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -9.9936 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) 113.3531 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -127.443 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 11.9988 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.1081 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -168.3627 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 10.5304 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 178.7765 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -0.707 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.1081 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -179.5915 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -179.237 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.0024 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3064 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.933 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.3861 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.5883 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 179.8786 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -0.0958 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.2521 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.7908 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.7222 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2349 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.1612 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8992 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7959 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1438 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.4413 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.8021 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.619 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.1376 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) 177.922 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) -1.7121 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) 0.155 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) -179.4791 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) -177.9268 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) 1.6154 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.152 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) 179.3902 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) -0.0013 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.8826 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) 179.6346 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.4815 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.157 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9608 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) 179.9594 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.0773 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) 0.1599 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.5934 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) -179.9579 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2887 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0047 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.5474 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.7495 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) 0.2069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218241D+01 0.554712D+01 0.185032D+02 x 0.214291D+01 0.544675D+01 0.181684D+02 y -0.124271D+00 -0.315867D+00 -0.105362D+01 z 0.394170D+00 0.100188D+01 0.334191D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229159D+03 0.339578D+02 0.377832D+02 aniso 0.548813D+02 0.813257D+01 0.904870D+01 xx 0.246728D+03 0.365612D+02 0.406799D+02 yx 0.930666D+01 0.137910D+01 0.153446D+01 yy 0.198088D+03 0.293535D+02 0.326602D+02 zx -0.988752D+01 -0.146518D+01 -0.163023D+01 zy 0.956092D+01 0.141678D+01 0.157638D+01 zz 0.242661D+03 0.359586D+02 0.400094D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.27104728 -0.27759512 -0.17768324 6 -3.07579810 -0.03808156 0.56739278 6 -3.83361941 0.41477639 3.22682460 6 -2.09793230 1.10590080 5.10006938 6 -2.90984499 1.55586434 7.55596639 6 -5.45517810 1.30631288 8.16956253 6 -7.19744676 0.61372490 6.31822335 6 -6.39433466 0.17955854 3.86298468 1 -7.73031788 -0.35294790 2.40953786 1 -9.17780112 0.41627821 6.79553199 1 -6.08294169 1.65192321 10.08728492 1 -1.55588430 2.10186595 8.98981564 1 -0.11396708 1.31336234 4.66019413 8 -4.64082363 -0.24931418 -1.11916024 6 0.91990882 -2.66728197 0.89388904 6 -0.20076153 -5.02444707 0.49448093 6 0.93468175 -7.21037416 1.40619271 6 3.20679589 -7.06735859 2.72984998 6 4.33703643 -4.72823367 3.12953574 6 3.19580444 -2.54028714 2.21433996 1 4.09416039 -0.72371486 2.52037581 1 6.10987218 -4.60201073 4.14596254 1 4.09014463 -8.77183381 3.44109674 1 0.04569896 -9.02706770 1.08763185 1 -1.96271838 -5.15915980 -0.54251692 8 -0.09118727 -0.22778222 -2.85357525 1 -1.82240973 -0.36513480 -3.46563629 1 0.74588085 1.36183829 0.56370052 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218241D+01 0.554712D+01 0.185032D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218241D+01 0.554712D+01 0.185032D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229159D+03 0.339578D+02 0.377832D+02 aniso 0.548813D+02 0.813257D+01 0.904870D+01 xx 0.245530D+03 0.363839D+02 0.404825D+02 yx -0.932697D+01 -0.138211D+01 -0.153781D+01 yy 0.200253D+03 0.296744D+02 0.330172D+02 zx 0.110098D+02 0.163148D+01 0.181527D+01 zy 0.128620D+02 0.190595D+01 0.212065D+01 zz 0.241693D+03 0.358152D+02 0.398498D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin J (PCM=ethanol)\\0,1\C,-0.1255808535, -0.1479322351,0.1154896512\C,-0.0045789775,-0.1142762544,1.6512711023\ C,1.3150840624,0.0255802418,2.3128599978\C,2.474157876,0.3773554117,1. 6108570187\C,3.6827429219,0.5204619133,2.2810116092\C,3.7483423177,0.3 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entry for this job was punched. A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 10 hours 6 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 50 minutes 35.2 seconds. File lengths (MBytes): RWF= 663 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:41:57 2021.