Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/72943/Gau-1065.inp" -scrdir="/scratch/webmo-13362/72943/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1066. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Feb-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 B ------------------ 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 1.55147 B2 1.50536 B3 1.40569 B4 1.39561 B5 1.39532 B6 1.39872 B7 1.4047 B8 1.08511 B9 1.08654 B10 1.08664 B11 1.08636 B12 1.08644 B13 1.21721 B14 1.50875 B15 1.39767 B16 1.39579 B17 1.39504 B18 1.3972 B19 1.39943 B20 1.08475 B21 1.08691 B22 1.0869 B23 1.08681 B24 1.08819 B25 1.43311 B26 0.97091 B27 1.10223 A1 117.39736 A2 123.33386 A3 120.41853 A4 120.044 A5 119.96054 A6 118.9414 A7 118.11735 A8 119.91584 A9 120.05426 A10 119.76528 A11 118.86902 A12 121.86236 A13 112.83625 A14 120.03865 A15 120.59975 A16 119.91496 A17 119.73165 A18 119.22871 A19 119.21 A20 119.71863 A21 120.13472 A22 120.23714 A23 119.66662 A24 108.23267 A25 108.37986 A26 108.133 D1 -12.74054 D2 -179.36265 D3 -0.013 D4 0.16528 D5 -0.25394 D6 -179.47314 D7 179.83473 D8 -179.9 D9 179.70405 D10 -179.24285 D11 177.18092 D12 173.63348 D13 -100.16826 D14 178.7731 D15 0.39871 D16 -0.15141 D17 -0.2419 D18 -179.38912 D19 -179.72555 D20 179.96932 D21 -179.63679 D22 179.60826 D23 -65.77744 D24 180. D25 53.82777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5515 estimate D2E/DX2 ! ! R2 R(1,15) 1.5088 estimate D2E/DX2 ! ! R3 R(1,26) 1.4331 estimate D2E/DX2 ! ! R4 R(1,28) 1.1022 estimate D2E/DX2 ! ! R5 R(2,3) 1.5054 estimate D2E/DX2 ! ! R6 R(2,14) 1.2172 estimate D2E/DX2 ! ! R7 R(3,4) 1.4057 estimate D2E/DX2 ! ! R8 R(3,8) 1.4047 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,13) 1.0864 estimate D2E/DX2 ! ! R11 R(5,6) 1.3953 estimate D2E/DX2 ! ! R12 R(5,12) 1.0864 estimate D2E/DX2 ! ! R13 R(6,7) 1.3987 estimate D2E/DX2 ! ! R14 R(6,11) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.3908 estimate D2E/DX2 ! ! R16 R(7,10) 1.0865 estimate D2E/DX2 ! ! R17 R(8,9) 1.0851 estimate D2E/DX2 ! ! R18 R(15,16) 1.3977 estimate D2E/DX2 ! ! R19 R(15,20) 1.3994 estimate D2E/DX2 ! ! R20 R(16,17) 1.3958 estimate D2E/DX2 ! ! R21 R(16,25) 1.0882 estimate D2E/DX2 ! ! R22 R(17,18) 1.395 estimate D2E/DX2 ! ! R23 R(17,24) 1.0868 estimate D2E/DX2 ! ! R24 R(18,19) 1.3972 estimate D2E/DX2 ! ! R25 R(18,23) 1.0869 estimate D2E/DX2 ! ! R26 R(19,20) 1.3936 estimate D2E/DX2 ! ! R27 R(19,22) 1.0869 estimate D2E/DX2 ! ! R28 R(20,21) 1.0847 estimate D2E/DX2 ! ! R29 R(26,27) 0.9709 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.8363 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.2327 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.133 estimate D2E/DX2 ! ! A4 A(15,1,26) 108.9061 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.3345 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.3981 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.3974 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.8624 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.6795 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.3339 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.719 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.9414 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4185 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.7079 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.869 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.044 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7653 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1901 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9605 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.985 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0543 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0596 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0245 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9158 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5749 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.1174 estimate D2E/DX2 ! ! A27 A(7,8,9) 121.3076 estimate D2E/DX2 ! ! A28 A(1,15,16) 120.0387 estimate D2E/DX2 ! ! A29 A(1,15,20) 120.7252 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.2287 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.5997 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.6666 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.7335 estimate D2E/DX2 ! ! A34 A(16,17,18) 119.915 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8459 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.2371 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.7316 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1333 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1347 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2716 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0097 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7186 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.2515 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.21 estimate D2E/DX2 ! ! A45 A(19,20,21) 120.5339 estimate D2E/DX2 ! ! A46 A(1,26,27) 108.3799 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 173.6335 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -9.1856 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -65.7774 estimate D2E/DX2 ! ! D4 D(26,1,2,14) 111.4035 estimate D2E/DX2 ! ! D5 D(28,1,2,3) 53.8278 estimate D2E/DX2 ! ! D6 D(28,1,2,14) -128.9913 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -100.1683 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 78.8318 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 139.6283 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -41.3717 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 19.5213 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -161.4786 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 180.0 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -56.9932 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 61.8298 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -12.7405 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 168.1406 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 170.0434 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -9.0755 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -179.3626 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.1471 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -0.2539 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.9616 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.5327 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.3143 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.3739 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.4731 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.013 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.704 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -179.2428 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.4742 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.1653 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.9809 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.5506 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.3032 estimate D2E/DX2 ! ! D36 D(5,6,7,8) -0.0463 estimate D2E/DX2 ! ! D37 D(5,6,7,10) 179.8927 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.9 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.039 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.2262 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.6159 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.8347 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.3232 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7731 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.3767 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.2419 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.6083 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1686 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.6028 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.1606 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.3891 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.3987 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.8861 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.4514 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.036 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1514 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6299 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.6368 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1445 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2494 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8833 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9693 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.102 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.4068 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.625 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7255 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.5073 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.551467 3 6 0 1.336510 0.000000 2.244170 4 6 0 2.549440 -0.259005 1.582589 5 6 0 3.753658 -0.256418 2.287986 6 6 0 3.759806 0.004534 3.658671 7 6 0 2.557688 0.260240 4.326459 8 6 0 1.356610 0.255553 3.625286 9 1 0 0.411779 0.445210 4.124066 10 1 0 2.561085 0.461848 5.394125 11 1 0 4.698009 0.006614 4.206901 12 1 0 4.684343 -0.462694 1.766964 13 1 0 2.565417 -0.476771 0.518316 14 8 0 -1.032552 0.050845 2.194011 15 6 0 -1.381917 -0.154189 -0.585545 16 6 0 -1.808301 -1.400096 -1.053939 17 6 0 -3.093290 -1.561714 -1.574436 18 6 0 -3.960680 -0.470934 -1.637436 19 6 0 -3.538018 0.778062 -1.175349 20 6 0 -2.257554 0.935645 -0.648291 21 1 0 -1.922873 1.904706 -0.293902 22 1 0 -4.209443 1.631402 -1.224037 23 1 0 -4.959978 -0.591429 -2.047611 24 1 0 -3.411461 -2.535621 -1.936970 25 1 0 -1.131042 -2.250929 -1.014449 26 8 0 0.558460 1.241322 -0.448387 27 1 0 0.559483 1.243596 -1.419289 28 1 0 0.618245 -0.845584 -0.343041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551467 0.000000 3 C 2.612002 1.505356 0.000000 4 C 3.011863 2.562752 1.405693 0.000000 5 C 4.403473 3.833818 2.431105 1.395611 0.000000 6 C 5.246145 4.310043 2.805922 2.417551 1.395318 7 C 5.032668 3.782866 2.427948 2.792581 2.419225 8 C 3.879227 2.491269 1.404704 2.420791 2.792190 9 H 4.168416 2.643111 2.141810 3.394793 3.877064 10 H 5.989077 4.640957 3.411027 3.879120 3.403856 11 H 6.306294 5.396541 3.892561 3.402045 2.154813 12 H 5.027854 4.712069 3.413180 2.152508 1.086365 13 H 2.660325 2.806435 2.171657 1.086441 2.142942 14 O 2.425373 1.217214 2.370138 3.646987 4.796983 15 C 1.508751 2.549566 3.926945 4.490808 5.885724 16 C 2.518136 3.466751 4.767350 5.219510 6.588767 17 C 3.806079 4.666761 6.053414 6.595776 7.968864 18 C 4.311608 5.106649 6.583985 7.266027 8.658289 19 C 3.808464 4.534146 6.004958 6.763053 8.138389 20 C 2.528293 3.287996 4.707341 5.432422 6.795396 21 H 2.722448 3.275779 4.548988 5.310786 6.599970 22 H 4.677516 5.299463 6.741478 7.558657 8.905568 23 H 5.398507 6.156666 7.642966 8.347468 9.738433 24 H 4.671113 5.498785 6.815756 7.287155 8.624613 25 H 2.715703 3.595811 4.666271 4.925273 6.224503 26 O 1.433111 2.419127 3.065306 3.215563 4.465451 27 H 1.968231 3.268783 3.946040 3.902437 5.118269 28 H 1.102232 2.164809 2.815062 2.789559 4.135243 6 7 8 9 10 6 C 0.000000 7 C 1.398718 0.000000 8 C 2.416501 1.390775 0.000000 9 H 3.408823 2.163355 1.085107 0.000000 10 H 2.158209 1.086539 2.149909 2.496567 0.000000 11 H 1.086639 2.158609 3.400764 4.309408 2.486601 12 H 2.156763 3.405335 3.878537 4.963368 4.303405 13 H 3.394120 3.878814 3.413324 4.299958 4.965333 14 O 5.011393 4.181029 2.792588 2.442688 4.829480 15 C 6.669023 6.310311 5.039694 5.075140 7.189104 16 C 7.428694 7.125115 5.886679 5.928376 8.008489 17 C 8.763758 8.371000 7.081043 6.984710 9.199326 18 C 9.374472 8.865201 7.516488 7.290584 9.635681 19 C 8.787738 8.227738 6.875791 6.617816 8.969785 20 C 7.458251 6.956355 5.638100 5.490105 7.743033 21 H 7.178184 6.642848 5.369799 5.205685 7.385213 22 H 9.486647 8.859016 7.509317 7.166934 9.539810 23 H 10.437981 9.892897 8.532199 8.247423 10.632742 24 H 9.444080 9.092752 7.839888 7.761358 9.919732 25 H 7.130606 6.959741 5.830781 6.004481 7.877866 26 O 5.352213 5.268642 4.266567 4.643558 6.225193 27 H 6.128868 6.162259 5.201863 5.602501 7.144239 28 H 5.158082 5.175763 4.183934 4.654441 6.196699 11 12 13 14 15 11 H 0.000000 12 H 2.484699 0.000000 13 H 4.288037 2.459505 0.000000 14 O 6.073961 5.755777 4.003962 0.000000 15 C 7.743312 6.513753 4.111449 2.808919 0.000000 16 C 8.484535 7.140773 4.738558 3.640906 1.397670 17 C 9.827911 8.536063 6.130063 4.587829 2.426485 18 C 10.457400 9.291202 6.872936 4.850378 2.803003 19 C 9.868936 8.820652 6.457169 4.261314 2.421928 20 C 8.533220 7.481894 5.159161 3.219035 1.399435 21 H 8.227761 7.314851 5.145472 3.227876 2.148660 22 H 10.558301 9.614091 7.306088 4.926850 3.404544 23 H 11.521861 10.372101 7.951648 5.816231 3.889902 24 H 10.486830 9.141017 6.781620 5.423469 3.408316 25 H 8.144742 6.689749 4.377306 3.949946 2.154812 26 O 6.350754 4.983408 2.813225 3.306179 2.394018 27 H 7.093062 5.484350 3.276850 4.124702 2.533371 28 H 6.170307 4.596942 2.160889 3.156794 2.130136 16 17 18 19 20 16 C 0.000000 17 C 1.395791 0.000000 18 C 2.415894 1.395040 0.000000 19 C 2.784068 2.414872 1.397196 0.000000 20 C 2.412895 2.791595 2.420229 1.393633 0.000000 21 H 3.393007 3.876301 3.406083 2.157538 1.084749 22 H 3.870968 3.400672 2.156988 1.086909 2.150682 23 H 3.402116 2.156356 1.086903 2.158313 3.404871 24 H 2.153899 1.086812 2.157382 3.402437 3.878387 25 H 1.088190 2.153839 3.400493 3.872236 3.399611 26 O 3.597963 4.739227 4.976774 4.186194 2.839601 27 H 3.567771 4.608317 4.839326 4.131071 2.936830 28 H 2.588626 3.975508 4.773089 4.539106 3.396494 21 22 23 24 25 21 H 0.000000 22 H 2.483596 0.000000 23 H 4.304670 2.486474 0.000000 24 H 4.963070 4.302224 2.487977 0.000000 25 H 4.291327 4.959131 4.299084 2.476370 0.000000 26 O 2.573122 4.846308 6.030725 5.678155 3.920543 27 H 2.804577 4.788651 5.850347 5.506258 3.903009 28 H 3.744835 5.497107 5.838384 4.651383 2.342175 26 27 28 26 O 0.000000 27 H 0.970905 0.000000 28 H 2.090418 2.350838 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 0.473845 -0.711494 0.170911 2 6 0 -0.471066 0.491318 -0.088777 3 6 0 -1.951213 0.217713 -0.108775 4 6 0 -2.496812 -1.076528 -0.165635 5 6 0 -3.880059 -1.259595 -0.194712 6 6 0 -4.731703 -0.154673 -0.167111 7 6 0 -4.198295 1.137241 -0.113757 8 6 0 -2.820009 1.321309 -0.087227 9 1 0 -2.384360 2.314500 -0.052058 10 1 0 -4.860485 1.998449 -0.093986 11 1 0 -5.808572 -0.298330 -0.189477 12 1 0 -4.290199 -2.264380 -0.243514 13 1 0 -1.851287 -1.949705 -0.200472 14 8 0 -0.047150 1.624705 -0.220459 15 6 0 1.931754 -0.354449 0.018103 16 6 0 2.611787 -0.678567 -1.159175 17 6 0 3.953671 -0.331192 -1.323217 18 6 0 4.628819 0.338326 -0.302405 19 6 0 3.955434 0.660357 0.878699 20 6 0 2.613321 0.320101 1.037351 21 1 0 2.088032 0.562659 1.954912 22 1 0 4.477588 1.180260 1.677715 23 1 0 5.675414 0.605199 -0.423968 24 1 0 4.471071 -0.590933 -2.242995 25 1 0 2.090499 -1.208698 -1.953767 26 8 0 0.247803 -1.179049 1.506615 27 1 0 0.838210 -1.931984 1.671437 28 1 0 0.232023 -1.501472 -0.558728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6471791 0.2513980 0.2428879 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.2609000570 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.143969066 A.U. after 15 cycles NFock= 15 Conv=0.79D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15675 -19.14307 -10.27883 -10.25072 -10.20305 Alpha occ. eigenvalues -- -10.20197 -10.20195 -10.19830 -10.19681 -10.19569 Alpha occ. eigenvalues -- -10.19132 -10.18885 -10.18811 -10.18756 -10.18669 Alpha occ. eigenvalues -- -10.18428 -1.04551 -1.02554 -0.86044 -0.85120 Alpha occ. eigenvalues -- -0.77388 -0.75960 -0.75168 -0.74112 -0.69955 Alpha occ. eigenvalues -- -0.63159 -0.61092 -0.60404 -0.58856 -0.54970 Alpha occ. eigenvalues -- -0.52713 -0.51396 -0.50539 -0.47406 -0.46786 Alpha occ. eigenvalues -- -0.45549 -0.43963 -0.43909 -0.42800 -0.42500 Alpha occ. eigenvalues -- -0.41758 -0.40995 -0.39588 -0.37058 -0.36422 Alpha occ. eigenvalues -- -0.35795 -0.35634 -0.34735 -0.34335 -0.33266 Alpha occ. eigenvalues -- -0.28692 -0.25815 -0.25727 -0.25383 -0.24479 Alpha occ. eigenvalues -- -0.23986 Alpha virt. eigenvalues -- -0.05877 -0.00690 -0.00221 0.00238 0.03155 Alpha virt. eigenvalues -- 0.08193 0.09544 0.09686 0.11696 0.14202 Alpha virt. eigenvalues -- 0.14986 0.15137 0.15928 0.16249 0.16834 Alpha virt. eigenvalues -- 0.17818 0.18561 0.19232 0.21210 0.22991 Alpha virt. eigenvalues -- 0.24475 0.25433 0.27650 0.29474 0.30291 Alpha virt. eigenvalues -- 0.30843 0.31332 0.32203 0.34410 0.35502 Alpha virt. eigenvalues -- 0.38050 0.38342 0.46907 0.49041 0.51185 Alpha virt. eigenvalues -- 0.52679 0.53153 0.53677 0.54236 0.54556 Alpha virt. eigenvalues -- 0.55809 0.55928 0.56467 0.57191 0.58439 Alpha virt. eigenvalues -- 0.58828 0.59475 0.59790 0.60338 0.60767 Alpha virt. eigenvalues -- 0.61193 0.61567 0.61856 0.62477 0.62899 Alpha virt. eigenvalues -- 0.64133 0.64830 0.66550 0.67303 0.69147 Alpha virt. eigenvalues -- 0.69223 0.72037 0.75952 0.77793 0.78492 Alpha virt. eigenvalues -- 0.79214 0.80404 0.82299 0.82955 0.83274 Alpha virt. eigenvalues -- 0.83516 0.84037 0.84384 0.84917 0.86152 Alpha virt. eigenvalues -- 0.87449 0.89399 0.90401 0.91238 0.92193 Alpha virt. eigenvalues -- 0.93638 0.94980 0.96123 0.97015 0.99279 Alpha virt. eigenvalues -- 1.00656 1.01774 1.02771 1.04175 1.07306 Alpha virt. eigenvalues -- 1.08372 1.10473 1.11556 1.13353 1.14496 Alpha virt. eigenvalues -- 1.16590 1.17374 1.18708 1.19637 1.22851 Alpha virt. eigenvalues -- 1.25123 1.26684 1.27538 1.31118 1.36670 Alpha virt. eigenvalues -- 1.37012 1.41679 1.42483 1.42661 1.43972 Alpha virt. eigenvalues -- 1.44801 1.45491 1.46488 1.47680 1.48618 Alpha virt. eigenvalues -- 1.49251 1.49477 1.50438 1.51566 1.55022 Alpha virt. eigenvalues -- 1.61145 1.64279 1.68146 1.72614 1.75746 Alpha virt. eigenvalues -- 1.76684 1.76905 1.79625 1.80731 1.81960 Alpha virt. eigenvalues -- 1.82981 1.86762 1.88726 1.90233 1.91432 Alpha virt. eigenvalues -- 1.92725 1.93465 1.95292 1.96926 1.98181 Alpha virt. eigenvalues -- 1.98621 2.01063 2.04365 2.05127 2.05809 Alpha virt. eigenvalues -- 2.07859 2.12201 2.13672 2.13918 2.14362 Alpha virt. eigenvalues -- 2.15848 2.15932 2.17375 2.18757 2.20886 Alpha virt. eigenvalues -- 2.27028 2.28320 2.29256 2.30278 2.30515 Alpha virt. eigenvalues -- 2.31482 2.32951 2.35192 2.42955 2.45218 Alpha virt. eigenvalues -- 2.47829 2.50168 2.53146 2.57385 2.59307 Alpha virt. eigenvalues -- 2.59518 2.60148 2.63485 2.64643 2.66075 Alpha virt. eigenvalues -- 2.66934 2.72634 2.74139 2.74583 2.74995 Alpha virt. eigenvalues -- 2.75493 2.77296 2.81047 2.84046 2.89996 Alpha virt. eigenvalues -- 2.96725 2.98387 3.01909 3.08161 3.15705 Alpha virt. eigenvalues -- 3.41207 3.42073 3.74345 4.02046 4.07845 Alpha virt. eigenvalues -- 4.09516 4.10888 4.12004 4.13363 4.18234 Alpha virt. eigenvalues -- 4.31535 4.33068 4.34817 4.37974 4.45652 Alpha virt. eigenvalues -- 4.58117 4.71702 4.72314 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269891 0.234474 -0.106653 -0.004806 -0.000255 -0.000015 2 C 0.234474 4.693040 0.280850 -0.043599 0.004795 0.000151 3 C -0.106653 0.280850 4.973489 0.505030 -0.010903 -0.035828 4 C -0.004806 -0.043599 0.505030 5.007796 0.516115 -0.033538 5 C -0.000255 0.004795 -0.010903 0.516115 4.875698 0.546188 6 C -0.000015 0.000151 -0.035828 -0.033538 0.546188 4.852432 7 C -0.000099 0.006412 -0.020927 -0.041282 -0.026909 0.536043 8 C 0.009909 -0.031092 0.487779 -0.073802 -0.042497 -0.030567 9 H 0.000790 -0.010893 -0.043312 0.006121 0.000229 0.004385 10 H 0.000002 -0.000146 0.003436 0.000796 0.004534 -0.043454 11 H 0.000000 0.000007 0.000615 0.004799 -0.042502 0.359792 12 H 0.000013 -0.000118 0.003519 -0.039150 0.359151 -0.042703 13 H 0.006490 -0.012813 -0.038819 0.351315 -0.046575 0.004813 14 O -0.093311 0.574404 -0.087846 0.003950 -0.000064 -0.000011 15 C 0.322053 -0.022349 0.006217 0.000469 -0.000004 0.000000 16 C -0.045032 -0.000024 -0.000150 -0.000009 0.000000 0.000000 17 C 0.006040 -0.000151 0.000003 0.000000 0.000000 0.000000 18 C 0.000382 0.000021 0.000000 0.000000 0.000000 0.000000 19 C 0.005550 -0.000131 -0.000001 0.000000 0.000000 0.000000 20 C -0.058573 -0.009222 0.000092 -0.000009 0.000000 0.000000 21 H -0.012100 0.000210 -0.000109 -0.000002 0.000000 0.000000 22 H -0.000177 -0.000003 0.000000 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000164 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.011028 0.000062 -0.000050 0.000000 0.000000 0.000000 26 O 0.206611 -0.041073 0.004415 -0.000890 -0.000036 0.000004 27 H -0.025237 0.006145 -0.000430 0.000024 -0.000006 0.000000 28 H 0.333530 -0.033558 -0.004840 0.002092 0.000271 -0.000007 7 8 9 10 11 12 1 C -0.000099 0.009909 0.000790 0.000002 0.000000 0.000013 2 C 0.006412 -0.031092 -0.010893 -0.000146 0.000007 -0.000118 3 C -0.020927 0.487779 -0.043312 0.003436 0.000615 0.003519 4 C -0.041282 -0.073802 0.006121 0.000796 0.004799 -0.039150 5 C -0.026909 -0.042497 0.000229 0.004534 -0.042502 0.359151 6 C 0.536043 -0.030567 0.004385 -0.043454 0.359792 -0.042703 7 C 4.901675 0.498175 -0.043382 0.360521 -0.042617 0.004517 8 C 0.498175 5.011332 0.355087 -0.039571 0.004432 0.000756 9 H -0.043382 0.355087 0.555807 -0.004705 -0.000153 0.000017 10 H 0.360521 -0.039571 -0.004705 0.586093 -0.005384 -0.000176 11 H -0.042617 0.004432 -0.000153 -0.005384 0.589366 -0.005417 12 H 0.004517 0.000756 0.000017 -0.000176 -0.005417 0.589692 13 H 0.000290 0.006003 -0.000148 0.000017 -0.000175 -0.005569 14 O 0.000941 -0.000548 0.016777 0.000002 0.000000 0.000000 15 C 0.000000 -0.000169 -0.000004 0.000000 0.000000 0.000000 16 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000007 -0.000003 0.000000 0.000000 0.000000 21 H 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000005 -0.000233 -0.000015 0.000000 0.000000 -0.000003 27 H 0.000000 0.000027 0.000001 0.000000 0.000000 0.000000 28 H 0.000003 -0.000305 -0.000030 0.000000 0.000000 -0.000002 13 14 15 16 17 18 1 C 0.006490 -0.093311 0.322053 -0.045032 0.006040 0.000382 2 C -0.012813 0.574404 -0.022349 -0.000024 -0.000151 0.000021 3 C -0.038819 -0.087846 0.006217 -0.000150 0.000003 0.000000 4 C 0.351315 0.003950 0.000469 -0.000009 0.000000 0.000000 5 C -0.046575 -0.000064 -0.000004 0.000000 0.000000 0.000000 6 C 0.004813 -0.000011 0.000000 0.000000 0.000000 0.000000 7 C 0.000290 0.000941 0.000000 0.000000 0.000000 0.000000 8 C 0.006003 -0.000548 -0.000169 0.000002 0.000000 0.000000 9 H -0.000148 0.016777 -0.000004 0.000000 0.000000 0.000000 10 H 0.000017 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000175 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005569 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.591562 0.000023 0.000281 -0.000027 0.000000 0.000000 14 O 0.000023 8.017626 0.001316 -0.000482 -0.000026 0.000027 15 C 0.000281 0.001316 4.755847 0.518256 -0.014303 -0.035090 16 C -0.000027 -0.000482 0.518256 4.993289 0.518633 -0.037367 17 C 0.000000 -0.000026 -0.014303 0.518633 4.864271 0.553824 18 C 0.000000 0.000027 -0.035090 -0.037367 0.553824 4.852319 19 C 0.000000 -0.000119 -0.020471 -0.044810 -0.026038 0.543607 20 C -0.000013 0.005779 0.531058 -0.048506 -0.044725 -0.034315 21 H -0.000002 0.000599 -0.042764 0.006593 0.000288 0.004607 22 H 0.000000 -0.000003 0.003669 0.000949 0.004545 -0.043619 23 H 0.000000 0.000000 0.000675 0.004844 -0.043224 0.358977 24 H 0.000000 0.000000 0.003647 -0.039687 0.356554 -0.043099 25 H -0.000016 0.000066 -0.047150 0.352278 -0.045463 0.004786 26 O 0.003964 -0.000127 -0.046471 0.002760 -0.000102 0.000007 27 H 0.000342 -0.000091 0.006288 0.000906 -0.000054 -0.000022 28 H -0.001294 0.002460 -0.058516 -0.004253 -0.000055 -0.000005 19 20 21 22 23 24 1 C 0.005550 -0.058573 -0.012100 -0.000177 0.000007 -0.000164 2 C -0.000131 -0.009222 0.000210 -0.000003 0.000000 0.000000 3 C -0.000001 0.000092 -0.000109 0.000000 0.000000 0.000000 4 C 0.000000 -0.000009 -0.000002 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000007 0.000002 0.000000 0.000000 0.000000 9 H 0.000000 -0.000003 -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000013 -0.000002 0.000000 0.000000 0.000000 14 O -0.000119 0.005779 0.000599 -0.000003 0.000000 0.000000 15 C -0.020471 0.531058 -0.042764 0.003669 0.000675 0.003647 16 C -0.044810 -0.048506 0.006593 0.000949 0.004844 -0.039687 17 C -0.026038 -0.044725 0.000288 0.004545 -0.043224 0.356554 18 C 0.543607 -0.034315 0.004607 -0.043619 0.358977 -0.043099 19 C 4.881919 0.518193 -0.043291 0.357603 -0.043175 0.004625 20 C 0.518193 4.959837 0.354492 -0.040038 0.004532 0.000780 21 H -0.043291 0.354492 0.579041 -0.005126 -0.000164 0.000017 22 H 0.357603 -0.040038 -0.005126 0.597016 -0.005540 -0.000185 23 H -0.043175 0.004532 -0.000164 -0.005540 0.599576 -0.005582 24 H 0.004625 0.000780 0.000017 -0.000185 -0.005582 0.599802 25 H 0.000381 0.006423 -0.000159 0.000018 -0.000182 -0.005533 26 O 0.000496 -0.001789 0.012827 0.000001 0.000000 0.000001 27 H -0.000233 -0.000172 -0.000388 0.000004 0.000000 0.000000 28 H -0.000071 0.008151 0.000436 0.000003 0.000000 -0.000006 25 26 27 28 1 C -0.011028 0.206611 -0.025237 0.333530 2 C 0.000062 -0.041073 0.006145 -0.033558 3 C -0.000050 0.004415 -0.000430 -0.004840 4 C 0.000000 -0.000890 0.000024 0.002092 5 C 0.000000 -0.000036 -0.000006 0.000271 6 C 0.000000 0.000004 0.000000 -0.000007 7 C 0.000000 -0.000005 0.000000 0.000003 8 C 0.000000 -0.000233 0.000027 -0.000305 9 H 0.000000 -0.000015 0.000001 -0.000030 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000003 0.000000 -0.000002 13 H -0.000016 0.003964 0.000342 -0.001294 14 O 0.000066 -0.000127 -0.000091 0.002460 15 C -0.047150 -0.046471 0.006288 -0.058516 16 C 0.352278 0.002760 0.000906 -0.004253 17 C -0.045463 -0.000102 -0.000054 -0.000055 18 C 0.004786 0.000007 -0.000022 -0.000005 19 C 0.000381 0.000496 -0.000233 -0.000071 20 C 0.006423 -0.001789 -0.000172 0.008151 21 H -0.000159 0.012827 -0.000388 0.000436 22 H 0.000018 0.000001 0.000004 0.000003 23 H -0.000182 0.000000 0.000000 0.000000 24 H -0.005533 0.000001 0.000000 -0.000006 25 H 0.614588 0.000080 0.000011 0.009037 26 O 0.000080 8.288124 0.231405 -0.036183 27 H 0.000011 0.231405 0.388511 -0.006417 28 H 0.009037 -0.036183 -0.006417 0.658820 Mulliken charges: 1 1 C -0.038290 2 C 0.404599 3 C 0.084424 4 C -0.161418 5 C -0.137229 6 C -0.117685 7 C -0.133357 8 C -0.154713 9 H 0.163432 10 H 0.138035 11 H 0.137235 12 H 0.135473 13 H 0.140353 14 O -0.441339 15 C 0.137516 16 C -0.178164 17 C -0.130016 18 C -0.125040 19 C -0.134035 20 C -0.151962 21 H 0.144998 22 H 0.130884 23 H 0.129255 24 H 0.128831 25 H 0.121850 26 O -0.623767 27 H 0.399388 28 H 0.130739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092449 2 C 0.404599 3 C 0.084424 4 C -0.021065 5 C -0.001756 6 C 0.019550 7 C 0.004678 8 C 0.008720 14 O -0.441339 15 C 0.137516 16 C -0.056314 17 C -0.001185 18 C 0.004215 19 C -0.003151 20 C -0.006964 26 O -0.224379 Electronic spatial extent (au): = 4494.9603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6297 Y= -2.7385 Z= -0.4145 Tot= 2.8404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.6031 YY= -88.1828 ZZ= -91.6251 XY= -1.1628 XZ= 1.5544 YZ= 2.2996 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5339 YY= -3.0458 ZZ= -6.4881 XY= -1.1628 XZ= 1.5544 YZ= 2.2996 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4064 YYY= -15.5326 ZZZ= 5.0635 XYY= -15.6371 XXY= 12.5981 XXZ= -2.6384 XZZ= 22.5428 YZZ= -2.5660 YYZ= 8.9166 XYZ= 2.7306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4592.8853 YYYY= -546.0910 ZZZZ= -393.0631 XXXY= 59.5516 XXXZ= -15.0234 YYYX= -15.8193 YYYZ= -21.0581 ZZZX= -2.9180 ZZZY= -4.0744 XXYY= -920.0872 XXZZ= -937.4163 YYZZ= -154.4307 XXYZ= 24.7531 YYXZ= 16.6896 ZZXY= -8.2309 N-N= 9.872609000570D+02 E-N=-3.581557195078D+03 KE= 6.846195747635D+02 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 -0.008604624 0.002825212 -0.013321208 2 6 0.010925466 0.009565153 0.002834370 3 6 -0.000702122 -0.001675457 -0.002610111 4 6 -0.000420419 -0.000567785 -0.000307050 5 6 -0.001518865 -0.000328594 -0.000486209 6 6 -0.000428118 0.000204723 0.000422260 7 6 0.000425415 0.000130792 0.000098451 8 6 -0.000525980 -0.000560854 -0.000547715 9 1 0.000150704 0.000122775 0.000270757 10 1 -0.000013556 0.000070911 0.000068001 11 1 0.000095095 0.000060965 0.000139241 12 1 0.000078065 0.000040066 -0.000034220 13 1 -0.000518166 0.002019740 0.000850618 14 8 -0.001415832 -0.001942231 -0.003837637 15 6 -0.003864487 -0.007885672 0.002768075 16 6 -0.001618999 -0.000058740 -0.000716192 17 6 0.000051161 -0.000356936 -0.000638979 18 6 -0.000199311 -0.000163968 -0.000058633 19 6 0.000045561 0.000248044 -0.000273366 20 6 -0.000837518 0.000278313 -0.000529446 21 1 0.000008436 0.000157844 0.000533770 22 1 -0.000067748 -0.000025214 0.000103890 23 1 0.000016909 -0.000000871 0.000070451 24 1 -0.000133556 0.000003134 -0.000098755 25 1 0.000008411 -0.000170596 0.000308684 26 8 0.010880067 0.001515171 0.011719082 27 1 -0.002249388 -0.003095904 0.001282176 28 1 0.000433397 -0.000410017 0.001989695 ------------------------------------------------------------------- Cartesian Forces: Max 0.013321208 RMS 0.003250978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014171047 RMS 0.002288880 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 0.00419 0.00650 0.00695 0.01254 Eigenvalues --- 0.01521 0.01613 0.02036 0.02078 0.02112 Eigenvalues --- 0.02113 0.02125 0.02130 0.02134 0.02134 Eigenvalues --- 0.02138 0.02143 0.02146 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.05727 0.06301 Eigenvalues --- 0.08205 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18523 0.19875 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23478 Eigenvalues --- 0.24974 0.24996 0.24997 0.25000 0.27527 Eigenvalues --- 0.31476 0.31822 0.33436 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35227 Eigenvalues --- 0.35236 0.35384 0.35427 0.40546 0.41405 Eigenvalues --- 0.41861 0.41984 0.42018 0.45137 0.45524 Eigenvalues --- 0.45938 0.46050 0.46248 0.46338 0.46562 Eigenvalues --- 0.46887 0.53192 0.96628 RFO step: Lambda=-5.87887089D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10995734 RMS(Int)= 0.00381479 Iteration 2 RMS(Cart)= 0.00810531 RMS(Int)= 0.00066388 Iteration 3 RMS(Cart)= 0.00002970 RMS(Int)= 0.00066373 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93185 -0.00314 0.00000 -0.01115 -0.01115 2.92070 R2 2.85113 0.00628 0.00000 0.01959 0.01959 2.87071 R3 2.70819 -0.00207 0.00000 -0.00504 -0.00504 2.70315 R4 2.08292 -0.00006 0.00000 -0.00018 -0.00018 2.08274 R5 2.84471 -0.00398 0.00000 -0.01229 -0.01229 2.83242 R6 2.30020 -0.00091 0.00000 -0.00093 -0.00093 2.29927 R7 2.65637 -0.00233 0.00000 -0.00532 -0.00530 2.65107 R8 2.65451 -0.00011 0.00000 -0.00030 -0.00030 2.65421 R9 2.63732 -0.00101 0.00000 -0.00225 -0.00224 2.63508 R10 2.05308 -0.00125 0.00000 -0.00348 -0.00348 2.04960 R11 2.63677 0.00056 0.00000 0.00124 0.00124 2.63801 R12 2.05293 0.00008 0.00000 0.00021 0.00021 2.05314 R13 2.64319 -0.00055 0.00000 -0.00102 -0.00103 2.64216 R14 2.05345 0.00015 0.00000 0.00043 0.00043 2.05388 R15 2.62818 -0.00006 0.00000 -0.00003 -0.00004 2.62814 R16 2.05326 0.00008 0.00000 0.00022 0.00022 2.05349 R17 2.05055 0.00001 0.00000 0.00004 0.00004 2.05060 R18 2.64121 0.00143 0.00000 0.00315 0.00315 2.64436 R19 2.64455 0.00107 0.00000 0.00238 0.00238 2.64693 R20 2.63766 0.00038 0.00000 0.00082 0.00082 2.63848 R21 2.05638 0.00015 0.00000 0.00042 0.00042 2.05680 R22 2.63624 -0.00003 0.00000 -0.00013 -0.00013 2.63611 R23 2.05378 0.00007 0.00000 0.00019 0.00019 2.05397 R24 2.64032 0.00019 0.00000 0.00032 0.00031 2.64063 R25 2.05395 -0.00004 0.00000 -0.00012 -0.00012 2.05383 R26 2.63358 0.00026 0.00000 0.00053 0.00053 2.63411 R27 2.05396 0.00002 0.00000 0.00005 0.00005 2.05401 R28 2.04988 0.00032 0.00000 0.00088 0.00088 2.05076 R29 1.83475 -0.00129 0.00000 -0.00240 -0.00240 1.83234 A1 1.96936 0.00009 0.00000 0.00462 0.00558 1.97494 A2 1.88902 -0.01264 0.00000 -0.06531 -0.06598 1.82304 A3 1.88728 0.00156 0.00000 -0.01844 -0.01925 1.86802 A4 1.90077 0.01417 0.00000 0.08632 0.08631 1.98708 A5 1.89079 -0.00251 0.00000 0.00133 0.00091 1.89170 A6 1.92681 -0.00077 0.00000 -0.00963 -0.01194 1.91487 A7 2.04897 0.00214 0.00000 0.01058 0.00681 2.05578 A8 2.12690 -0.00555 0.00000 -0.01953 -0.02317 2.10373 A9 2.10625 0.00348 0.00000 0.01589 0.01196 2.11822 A10 2.15258 -0.00061 0.00000 -0.00217 -0.00220 2.15038 A11 2.05458 -0.00016 0.00000 -0.00041 -0.00044 2.05415 A12 2.07592 0.00077 0.00000 0.00271 0.00273 2.07864 A13 2.10170 -0.00027 0.00000 -0.00166 -0.00172 2.09998 A14 2.10675 -0.00057 0.00000 -0.00328 -0.00340 2.10335 A15 2.07466 0.00085 0.00000 0.00525 0.00513 2.07978 A16 2.09516 0.00027 0.00000 0.00112 0.00114 2.09630 A17 2.09030 -0.00012 0.00000 -0.00045 -0.00049 2.08981 A18 2.09771 -0.00015 0.00000 -0.00062 -0.00065 2.09706 A19 2.09371 -0.00011 0.00000 0.00000 0.00000 2.09370 A20 2.09413 0.00014 0.00000 0.00053 0.00052 2.09465 A21 2.09534 -0.00003 0.00000 -0.00051 -0.00052 2.09482 A22 2.09544 -0.00051 0.00000 -0.00164 -0.00165 2.09379 A23 2.09482 0.00028 0.00000 0.00094 0.00095 2.09577 A24 2.09293 0.00023 0.00000 0.00069 0.00070 2.09363 A25 2.10443 -0.00015 0.00000 -0.00049 -0.00050 2.10393 A26 2.06154 0.00041 0.00000 0.00224 0.00224 2.06377 A27 2.11722 -0.00025 0.00000 -0.00174 -0.00174 2.11548 A28 2.09507 0.00182 0.00000 0.00709 0.00706 2.10213 A29 2.10705 -0.00061 0.00000 -0.00240 -0.00243 2.10462 A30 2.08093 -0.00121 0.00000 -0.00449 -0.00451 2.07642 A31 2.10486 0.00065 0.00000 0.00299 0.00299 2.10786 A32 2.08858 -0.00036 0.00000 -0.00170 -0.00171 2.08687 A33 2.08974 -0.00029 0.00000 -0.00130 -0.00130 2.08844 A34 2.09291 -0.00010 0.00000 -0.00064 -0.00064 2.09227 A35 2.09171 0.00020 0.00000 0.00123 0.00123 2.09293 A36 2.09853 -0.00010 0.00000 -0.00056 -0.00056 2.09797 A37 2.08971 0.00002 0.00000 -0.00036 -0.00037 2.08935 A38 2.09672 0.00000 0.00000 0.00024 0.00024 2.09696 A39 2.09675 -0.00002 0.00000 0.00013 0.00013 2.09688 A40 2.09913 0.00022 0.00000 0.00066 0.00066 2.09980 A41 2.09456 -0.00013 0.00000 -0.00045 -0.00045 2.09411 A42 2.08948 -0.00009 0.00000 -0.00022 -0.00022 2.08927 A43 2.09879 0.00042 0.00000 0.00187 0.00188 2.10066 A44 2.08061 -0.00028 0.00000 -0.00135 -0.00136 2.07925 A45 2.10371 -0.00014 0.00000 -0.00047 -0.00048 2.10324 A46 1.89159 -0.00687 0.00000 -0.04139 -0.04139 1.85019 D1 3.03048 -0.00378 0.00000 -0.00474 -0.00387 3.02661 D2 -0.16032 -0.00206 0.00000 0.15656 0.15592 -0.00440 D3 -1.14803 0.00542 0.00000 0.06189 0.06196 -1.08608 D4 1.94436 0.00714 0.00000 0.22319 0.22174 2.16610 D5 0.93947 -0.00175 0.00000 0.00314 0.00448 0.94395 D6 -2.25132 -0.00002 0.00000 0.16445 0.16427 -2.08706 D7 -1.74827 -0.00249 0.00000 -0.02371 -0.02339 -1.77165 D8 1.37587 -0.00223 0.00000 -0.01080 -0.01045 1.36543 D9 2.43697 0.00365 0.00000 -0.00363 -0.00361 2.43336 D10 -0.72207 0.00391 0.00000 0.00928 0.00933 -0.71274 D11 0.34071 -0.00218 0.00000 -0.04300 -0.04339 0.29732 D12 -2.81833 -0.00192 0.00000 -0.03009 -0.03045 -2.84878 D13 3.14159 -0.00191 0.00000 -0.00374 -0.00242 3.13917 D14 -0.99472 -0.00094 0.00000 0.01438 0.01342 -0.98130 D15 1.07913 0.00421 0.00000 0.06318 0.06281 1.14195 D16 -0.22236 0.00221 0.00000 0.19109 0.19202 -0.03034 D17 2.93461 0.00197 0.00000 0.18076 0.18172 3.11633 D18 2.96782 0.00077 0.00000 0.03284 0.03188 2.99970 D19 -0.15840 0.00053 0.00000 0.02252 0.02158 -0.13682 D20 -3.13047 0.00002 0.00000 -0.00006 -0.00005 -3.13052 D21 -0.00257 0.00074 0.00000 0.02678 0.02673 0.02416 D22 -0.00443 0.00025 0.00000 0.01035 0.01036 0.00593 D23 3.12347 0.00097 0.00000 0.03720 0.03714 -3.12257 D24 3.13344 0.00003 0.00000 0.00194 0.00193 3.13536 D25 -0.00549 0.00003 0.00000 0.00203 0.00203 -0.00346 D26 0.00653 -0.00018 0.00000 -0.00787 -0.00789 -0.00137 D27 -3.13240 -0.00018 0.00000 -0.00778 -0.00779 -3.14019 D28 -0.00023 -0.00014 0.00000 -0.00534 -0.00533 -0.00556 D29 3.13643 0.00015 0.00000 0.00533 0.00535 -3.14141 D30 -3.12838 -0.00084 0.00000 -0.03163 -0.03169 3.12312 D31 0.00828 -0.00055 0.00000 -0.02096 -0.02101 -0.01274 D32 0.00288 -0.00005 0.00000 -0.00230 -0.00231 0.00058 D33 -3.14126 0.00013 0.00000 0.00473 0.00473 -3.13653 D34 -3.13375 -0.00034 0.00000 -0.01301 -0.01303 3.13640 D35 0.00529 -0.00016 0.00000 -0.00599 -0.00600 -0.00070 D36 -0.00081 0.00012 0.00000 0.00478 0.00478 0.00397 D37 3.13972 0.00013 0.00000 0.00521 0.00521 -3.13826 D38 -3.13985 -0.00006 0.00000 -0.00225 -0.00226 3.14108 D39 0.00068 -0.00005 0.00000 -0.00182 -0.00183 -0.00115 D40 -0.00395 0.00000 0.00000 0.00038 0.00038 -0.00357 D41 3.13489 0.00000 0.00000 0.00029 0.00028 3.13517 D42 3.13871 -0.00001 0.00000 -0.00004 -0.00004 3.13867 D43 -0.00564 0.00000 0.00000 -0.00013 -0.00014 -0.00578 D44 3.12018 0.00048 0.00000 0.01963 0.01966 3.13984 D45 -0.02403 0.00037 0.00000 0.01563 0.01565 -0.00838 D46 -0.00422 0.00022 0.00000 0.00690 0.00690 0.00268 D47 3.13476 0.00011 0.00000 0.00290 0.00290 3.13765 D48 -3.12708 -0.00039 0.00000 -0.01551 -0.01547 3.14063 D49 0.02797 -0.00050 0.00000 -0.01975 -0.01971 0.00827 D50 -0.00280 -0.00010 0.00000 -0.00260 -0.00260 -0.00541 D51 -3.13093 -0.00021 0.00000 -0.00683 -0.00684 -3.13777 D52 0.00696 -0.00020 0.00000 -0.00693 -0.00693 0.00003 D53 3.13960 -0.00010 0.00000 -0.00347 -0.00348 3.13612 D54 -3.13202 -0.00009 0.00000 -0.00293 -0.00292 -3.13494 D55 0.00063 0.00001 0.00000 0.00053 0.00053 0.00116 D56 -0.00264 0.00007 0.00000 0.00260 0.00259 -0.00006 D57 3.13513 0.00012 0.00000 0.00440 0.00439 3.13953 D58 -3.13525 -0.00004 0.00000 -0.00088 -0.00088 -3.13614 D59 0.00252 0.00002 0.00000 0.00092 0.00092 0.00344 D60 -0.00435 0.00005 0.00000 0.00168 0.00168 -0.00268 D61 3.13956 0.00011 0.00000 0.00354 0.00355 -3.14008 D62 3.14106 0.00000 0.00000 -0.00012 -0.00013 3.14093 D63 0.00178 0.00005 0.00000 0.00174 0.00174 0.00352 D64 0.00710 -0.00003 0.00000 -0.00166 -0.00165 0.00545 D65 3.13505 0.00008 0.00000 0.00262 0.00264 3.13769 D66 -3.13680 -0.00009 0.00000 -0.00352 -0.00351 -3.14031 D67 -0.00885 0.00002 0.00000 0.00077 0.00078 -0.00808 Item Value Threshold Converged? Maximum Force 0.014171 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.574461 0.001800 NO RMS Displacement 0.113300 0.001200 NO Predicted change in Energy=-3.519143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001724 -0.045267 0.002956 2 6 0 0.008937 0.057830 1.545044 3 6 0 1.338387 0.044263 2.237096 4 6 0 2.557509 -0.092243 1.556509 5 6 0 3.759768 -0.110345 2.262675 6 6 0 3.757188 0.014195 3.653080 7 6 0 2.547252 0.156641 4.339121 8 6 0 1.347378 0.169341 3.636031 9 1 0 0.396490 0.272810 4.148488 10 1 0 2.543206 0.256850 5.421141 11 1 0 4.695476 0.004621 4.201531 12 1 0 4.698466 -0.216350 1.725983 13 1 0 2.578481 -0.172779 0.475106 14 8 0 -1.032514 0.031059 2.173594 15 6 0 -1.399131 -0.181873 -0.576962 16 6 0 -1.875845 -1.430515 -0.991428 17 6 0 -3.159787 -1.564266 -1.523443 18 6 0 -3.981533 -0.443676 -1.645738 19 6 0 -3.513135 0.806861 -1.234180 20 6 0 -2.232141 0.937422 -0.700326 21 1 0 -1.863800 1.907653 -0.383036 22 1 0 -4.150191 1.682721 -1.326151 23 1 0 -4.981027 -0.542460 -2.061043 24 1 0 -3.514090 -2.539962 -1.845727 25 1 0 -1.235421 -2.306158 -0.903402 26 8 0 0.695761 1.123245 -0.437798 27 1 0 0.704323 1.080110 -1.406435 28 1 0 0.575138 -0.945534 -0.264355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545566 0.000000 3 C 2.606778 1.498852 0.000000 4 C 2.994229 2.553013 1.402886 0.000000 5 C 4.388552 3.822567 2.426447 1.394427 0.000000 6 C 5.239881 4.300594 2.802947 2.417885 1.395974 7 C 5.033922 3.776199 2.427446 2.793739 2.419319 8 C 3.881413 2.485174 1.404545 2.420177 2.789975 9 H 4.176742 2.640897 2.143087 3.394351 3.874885 10 H 5.993719 4.635328 3.411001 3.880393 3.404521 11 H 6.300333 5.387338 3.889810 3.402415 2.155905 12 H 5.008980 4.701021 3.408707 2.151237 1.086476 13 H 2.626146 2.792939 2.165536 1.084600 2.143534 14 O 2.404167 1.216721 2.371788 3.644758 4.795195 15 C 1.519116 2.557933 3.932437 4.496080 5.889219 16 C 2.533780 3.493030 4.788489 5.285602 6.640194 17 C 3.822384 4.699746 6.079687 6.658861 8.020525 18 C 4.326177 5.133853 6.604244 7.289511 8.678396 19 C 3.819246 4.548639 6.014032 6.741591 8.121846 20 C 2.536739 3.292080 4.709018 5.393909 6.766104 21 H 2.725843 3.262895 4.537766 5.225839 6.534266 22 H 4.686389 5.308707 6.745795 7.513552 8.869172 23 H 5.413017 6.185785 7.665065 8.373703 9.761289 24 H 4.688054 5.536927 6.847933 7.377727 8.700058 25 H 2.730407 3.623776 4.691662 5.033776 6.308530 26 O 1.430444 2.353401 2.955034 2.986767 4.266432 27 H 1.936843 3.199975 3.840615 3.686156 4.920904 28 H 1.102136 2.145051 2.796337 2.823729 4.150336 6 7 8 9 10 6 C 0.000000 7 C 1.398173 0.000000 8 C 2.414859 1.390753 0.000000 9 H 3.406846 2.162316 1.085129 0.000000 10 H 2.158396 1.086658 2.150414 2.495654 0.000000 11 H 1.086865 2.157987 3.399512 4.307670 2.486631 12 H 2.157049 3.405193 3.876446 4.961331 4.303865 13 H 3.394676 3.878157 3.409414 4.295738 4.964784 14 O 5.013023 4.185690 2.796735 2.449633 4.835630 15 C 6.672280 6.313193 5.041426 5.075516 7.191087 16 C 7.442426 7.106167 5.861918 5.872270 7.968454 17 C 8.782509 8.360710 7.066831 6.942100 9.168852 18 C 9.390150 8.877159 7.527959 7.297499 9.643845 19 C 8.796091 8.259102 6.910136 6.674091 9.015269 20 C 7.461672 6.989151 5.675112 5.555394 7.793553 21 H 7.174324 6.694938 5.430129 5.321309 7.472304 22 H 9.492278 8.903930 7.558891 7.254779 9.610443 23 H 10.455499 9.905848 8.544707 8.254733 10.641243 24 H 9.467421 9.069943 7.811777 7.689924 9.865108 25 H 7.146447 6.917951 5.779740 5.902186 7.800441 26 O 5.228538 5.213569 4.234457 4.674058 6.204100 27 H 6.004569 6.104146 5.164250 5.621713 7.118640 28 H 5.137394 5.127964 4.129445 4.581425 6.135461 11 12 13 14 15 11 H 0.000000 12 H 2.485392 0.000000 13 H 4.289449 2.461895 0.000000 14 O 6.076437 5.753755 3.995709 0.000000 15 C 7.746806 6.518085 4.114405 2.783039 0.000000 16 C 8.497570 7.216653 4.855270 3.586749 1.399338 17 C 9.845907 8.609750 6.233631 4.553947 2.430380 18 C 10.472918 9.314643 6.899649 4.848648 2.807067 19 C 9.877846 8.788624 6.402276 4.285823 2.424571 20 C 8.537575 7.433134 5.075064 3.243457 1.400694 21 H 8.225806 7.212676 4.979807 3.278567 2.149336 22 H 10.564899 9.550954 7.208497 4.969518 3.406805 23 H 11.539230 10.399062 7.982160 5.818232 3.893905 24 H 10.509101 9.252154 6.936083 5.378039 3.412242 25 H 8.159386 6.818503 4.582297 3.869322 2.155447 26 O 6.226750 4.743217 2.461241 3.316500 2.472099 27 H 6.966725 5.238895 2.936392 4.115060 2.589430 28 H 6.150131 4.636269 2.270977 3.079265 2.139776 16 17 18 19 20 16 C 0.000000 17 C 1.396222 0.000000 18 C 2.415760 1.394971 0.000000 19 C 2.783074 2.414699 1.397362 0.000000 20 C 2.412221 2.792220 2.421076 1.393913 0.000000 21 H 3.393178 3.877413 3.407046 2.157891 1.085217 22 H 3.870003 3.400404 2.156883 1.086936 2.150824 23 H 3.402186 2.156389 1.086841 2.158489 3.405580 24 H 2.155121 1.086913 2.157061 3.402237 3.879115 25 H 1.088412 2.153611 3.400152 3.871470 3.399338 26 O 3.666245 4.823545 5.078528 4.295245 2.945515 27 H 3.623912 4.683777 4.933198 4.229810 3.023536 28 H 2.602145 3.989712 4.787832 4.552518 3.408285 21 22 23 24 25 21 H 0.000000 22 H 2.483473 0.000000 23 H 4.305330 2.486320 0.000000 24 H 4.964293 4.301818 2.487625 0.000000 25 H 4.292068 4.958402 4.298874 2.476887 0.000000 26 O 2.677620 4.958370 6.134771 5.755362 3.963213 27 H 2.885729 4.892432 5.948483 5.576102 3.934776 28 H 3.755420 5.510341 5.853334 4.665268 2.353254 26 27 28 26 O 0.000000 27 H 0.969634 0.000000 28 H 2.079538 2.329005 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 0.473595 -0.725116 0.000194 2 6 0 -0.474101 0.494574 0.055014 3 6 0 -1.948349 0.238446 -0.031886 4 6 0 -2.497405 -1.042215 -0.194776 5 6 0 -3.878972 -1.209981 -0.281674 6 6 0 -4.725343 -0.102838 -0.200226 7 6 0 -4.187182 1.176594 -0.031931 8 6 0 -2.809102 1.345354 0.049384 9 1 0 -2.369564 2.329621 0.174004 10 1 0 -4.844377 2.039417 0.034820 11 1 0 -5.802181 -0.235886 -0.263414 12 1 0 -4.294024 -2.206126 -0.407601 13 1 0 -1.855005 -1.914795 -0.242559 14 8 0 -0.026479 1.625951 0.049500 15 6 0 1.941367 -0.338755 -0.063708 16 6 0 2.633204 -0.380293 -1.279349 17 6 0 3.981714 -0.024663 -1.346314 18 6 0 4.652507 0.377543 -0.191234 19 6 0 3.968941 0.421814 1.026714 20 6 0 2.621817 0.069432 1.090552 21 1 0 2.088777 0.099183 2.035369 22 1 0 4.486897 0.735886 1.929217 23 1 0 5.702697 0.653473 -0.237999 24 1 0 4.506904 -0.066905 -2.296983 25 1 0 2.114952 -0.699543 -2.181643 26 8 0 0.128471 -1.497510 1.153652 27 1 0 0.710556 -2.272872 1.140219 28 1 0 0.222285 -1.288353 -0.913212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652617 0.2513829 0.2419400 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.9467326945 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995837 -0.091118 0.001723 0.001802 Ang= -10.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.145972059 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0095 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 -0.002209946 0.002135764 0.000618448 2 6 0.002230264 -0.013643160 0.001008928 3 6 -0.000675701 0.004987583 -0.000014659 4 6 0.001751191 -0.000940867 -0.000839549 5 6 -0.000472534 -0.000332593 0.000470084 6 6 0.000102316 0.000284756 0.000090329 7 6 0.000181717 -0.000288689 0.000260198 8 6 -0.000370046 -0.000348559 -0.000139807 9 1 -0.000056542 0.000098735 0.000012862 10 1 -0.000013718 -0.000050913 0.000008806 11 1 0.000047400 -0.000013920 0.000031474 12 1 0.000081395 -0.000142815 0.000051487 13 1 -0.000546678 0.001239893 0.000813767 14 8 -0.002220735 0.004584455 0.002044508 15 6 0.001853748 0.001028630 0.000499048 16 6 0.001271554 0.000098600 -0.000468721 17 6 0.000373993 0.000165439 0.000503826 18 6 0.000147977 0.000311296 0.000048201 19 6 -0.000241994 0.000384153 0.000027409 20 6 0.000626318 -0.000474718 -0.000370241 21 1 0.000063475 0.000473951 0.000220592 22 1 -0.000004209 -0.000017758 0.000023331 23 1 0.000042869 0.000066659 -0.000028514 24 1 0.000132188 0.000044320 0.000140204 25 1 -0.000014088 0.000027995 0.000101322 26 8 -0.002005906 -0.000715594 -0.003866910 27 1 0.000316503 0.002473527 -0.001973864 28 1 -0.000390811 -0.001436170 0.000727442 ------------------------------------------------------------------- Cartesian Forces: Max 0.013643160 RMS 0.001910233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004924570 RMS 0.001219298 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= -2.00D-03 DEPred=-3.52D-03 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3575D+00 Trust test= 5.69D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00557 0.00652 0.00827 0.01240 Eigenvalues --- 0.01515 0.01624 0.02008 0.02069 0.02112 Eigenvalues --- 0.02117 0.02125 0.02130 0.02133 0.02135 Eigenvalues --- 0.02138 0.02145 0.02146 0.02147 0.02149 Eigenvalues --- 0.02150 0.02156 0.02169 0.05552 0.06093 Eigenvalues --- 0.08418 0.15930 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16258 0.19167 0.20203 0.21998 Eigenvalues --- 0.22000 0.22000 0.22053 0.23473 0.23528 Eigenvalues --- 0.24521 0.24989 0.25000 0.25815 0.28114 Eigenvalues --- 0.31736 0.32438 0.33481 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35215 0.35225 Eigenvalues --- 0.35236 0.35384 0.35432 0.40761 0.41417 Eigenvalues --- 0.41861 0.41987 0.42086 0.45131 0.45523 Eigenvalues --- 0.45936 0.46085 0.46241 0.46340 0.46571 Eigenvalues --- 0.46892 0.53308 0.96810 RFO step: Lambda=-2.29712205D-03 EMin= 2.35084809D-03 Quartic linear search produced a step of -0.25014. Iteration 1 RMS(Cart)= 0.13408713 RMS(Int)= 0.00740921 Iteration 2 RMS(Cart)= 0.02458122 RMS(Int)= 0.00145434 Iteration 3 RMS(Cart)= 0.00030703 RMS(Int)= 0.00144919 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00144919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92070 0.00348 0.00279 0.00188 0.00467 2.92537 R2 2.87071 -0.00436 -0.00490 0.00279 -0.00211 2.86860 R3 2.70315 0.00241 0.00126 0.00103 0.00229 2.70544 R4 2.08274 0.00079 0.00005 0.00162 0.00166 2.08440 R5 2.83242 0.00033 0.00307 -0.00737 -0.00429 2.82813 R6 2.29927 0.00286 0.00023 0.00156 0.00180 2.30107 R7 2.65107 0.00068 0.00133 -0.00234 -0.00101 2.65006 R8 2.65421 0.00016 0.00008 0.00008 0.00016 2.65436 R9 2.63508 0.00020 0.00056 -0.00114 -0.00058 2.63451 R10 2.04960 -0.00091 0.00087 -0.00420 -0.00333 2.04627 R11 2.63801 0.00007 -0.00031 0.00091 0.00060 2.63861 R12 2.05314 0.00006 -0.00005 0.00026 0.00021 2.05335 R13 2.64216 -0.00015 0.00026 -0.00096 -0.00071 2.64145 R14 2.05388 0.00006 -0.00011 0.00040 0.00029 2.05417 R15 2.62814 0.00021 0.00001 0.00027 0.00028 2.62842 R16 2.05349 0.00000 -0.00006 0.00016 0.00010 2.05359 R17 2.05060 0.00006 -0.00001 0.00016 0.00015 2.05075 R18 2.64436 -0.00125 -0.00079 0.00003 -0.00075 2.64361 R19 2.64693 -0.00031 -0.00060 0.00104 0.00045 2.64738 R20 2.63848 -0.00048 -0.00020 -0.00025 -0.00045 2.63803 R21 2.05680 -0.00002 -0.00010 0.00023 0.00013 2.05693 R22 2.63611 0.00052 0.00003 0.00078 0.00081 2.63692 R23 2.05397 -0.00012 -0.00005 -0.00013 -0.00018 2.05379 R24 2.64063 -0.00013 -0.00008 0.00005 -0.00003 2.64060 R25 2.05383 -0.00003 0.00003 -0.00015 -0.00012 2.05371 R26 2.63411 -0.00029 -0.00013 -0.00009 -0.00023 2.63389 R27 2.05401 -0.00001 -0.00001 0.00000 -0.00001 2.05400 R28 2.05076 0.00051 -0.00022 0.00164 0.00142 2.05218 R29 1.83234 0.00187 0.00060 0.00099 0.00159 1.83394 A1 1.97494 -0.00060 -0.00139 -0.00059 -0.00221 1.97273 A2 1.82304 0.00492 0.01650 -0.02394 -0.00728 1.81576 A3 1.86802 -0.00124 0.00482 -0.01649 -0.01149 1.85654 A4 1.98708 -0.00484 -0.02159 0.03689 0.01528 2.00236 A5 1.89170 0.00102 -0.00023 -0.00115 -0.00137 1.89033 A6 1.91487 0.00099 0.00299 0.00198 0.00546 1.92032 A7 2.05578 0.00389 -0.00170 0.02411 0.01256 2.06834 A8 2.10373 -0.00091 0.00580 -0.00997 -0.01394 2.08979 A9 2.11822 -0.00264 -0.00299 0.00867 -0.00438 2.11384 A10 2.15038 0.00211 0.00055 0.00462 0.00514 2.15552 A11 2.05415 -0.00180 0.00011 -0.00565 -0.00557 2.04857 A12 2.07864 -0.00031 -0.00068 0.00098 0.00029 2.07894 A13 2.09998 -0.00022 0.00043 -0.00180 -0.00139 2.09859 A14 2.10335 -0.00051 0.00085 -0.00491 -0.00412 2.09923 A15 2.07978 0.00073 -0.00128 0.00640 0.00506 2.08484 A16 2.09630 0.00033 -0.00028 0.00186 0.00158 2.09788 A17 2.08981 -0.00009 0.00012 -0.00053 -0.00041 2.08940 A18 2.09706 -0.00025 0.00016 -0.00138 -0.00122 2.09584 A19 2.09370 -0.00008 0.00000 -0.00040 -0.00040 2.09331 A20 2.09465 0.00004 -0.00013 0.00054 0.00042 2.09507 A21 2.09482 0.00004 0.00013 -0.00016 -0.00003 2.09479 A22 2.09379 -0.00008 0.00041 -0.00150 -0.00109 2.09270 A23 2.09577 0.00005 -0.00024 0.00088 0.00064 2.09641 A24 2.09363 0.00003 -0.00018 0.00062 0.00044 2.09407 A25 2.10393 0.00035 0.00012 0.00082 0.00095 2.10488 A26 2.06377 -0.00019 -0.00056 0.00085 0.00029 2.06406 A27 2.11548 -0.00017 0.00044 -0.00169 -0.00126 2.11422 A28 2.10213 -0.00038 -0.00177 0.00362 0.00183 2.10397 A29 2.10462 -0.00075 0.00061 -0.00376 -0.00318 2.10144 A30 2.07642 0.00113 0.00113 0.00020 0.00132 2.07774 A31 2.10786 -0.00082 -0.00075 -0.00081 -0.00155 2.10630 A32 2.08687 0.00036 0.00043 0.00007 0.00049 2.08736 A33 2.08844 0.00045 0.00033 0.00075 0.00108 2.08951 A34 2.09227 0.00023 0.00016 0.00044 0.00060 2.09287 A35 2.09293 -0.00025 -0.00031 -0.00026 -0.00056 2.09237 A36 2.09797 0.00003 0.00014 -0.00018 -0.00003 2.09793 A37 2.08935 0.00020 0.00009 0.00068 0.00077 2.09012 A38 2.09696 -0.00004 -0.00006 -0.00005 -0.00011 2.09685 A39 2.09688 -0.00015 -0.00003 -0.00063 -0.00066 2.09622 A40 2.09980 -0.00058 -0.00017 -0.00127 -0.00144 2.09836 A41 2.09411 0.00029 0.00011 0.00053 0.00064 2.09476 A42 2.08927 0.00030 0.00005 0.00074 0.00079 2.09006 A43 2.10066 -0.00015 -0.00047 0.00078 0.00031 2.10097 A44 2.07925 0.00016 0.00034 -0.00027 0.00006 2.07931 A45 2.10324 -0.00001 0.00012 -0.00046 -0.00035 2.10289 A46 1.85019 0.00432 0.01035 -0.00786 0.00249 1.85268 D1 3.02661 0.00274 0.00097 0.20909 0.20929 -3.04729 D2 -0.00440 -0.00049 -0.03900 -0.02161 -0.05987 -0.06427 D3 -1.08608 -0.00023 -0.01550 0.23801 0.22191 -0.86417 D4 2.16610 -0.00346 -0.05547 0.00731 -0.04725 2.11885 D5 0.94395 0.00266 -0.00112 0.22179 0.21978 1.16373 D6 -2.08706 -0.00058 -0.04109 -0.00891 -0.04938 -2.13644 D7 -1.77165 0.00112 0.00585 -0.01820 -0.01243 -1.78408 D8 1.36543 0.00130 0.00261 -0.00149 0.00103 1.36646 D9 2.43336 -0.00136 0.00090 -0.01333 -0.01242 2.42094 D10 -0.71274 -0.00118 -0.00233 0.00338 0.00104 -0.71171 D11 0.29732 -0.00011 0.01085 -0.03990 -0.02895 0.26838 D12 -2.84878 0.00007 0.00762 -0.02318 -0.01548 -2.86427 D13 3.13917 0.00119 0.00061 0.03639 0.03665 -3.10736 D14 -0.98130 0.00097 -0.00336 0.04117 0.03800 -0.94331 D15 1.14195 -0.00034 -0.01571 0.06673 0.05117 1.19312 D16 -0.03034 -0.00122 -0.04803 0.01764 -0.03082 -0.06116 D17 3.11633 -0.00075 -0.04546 0.02912 -0.01676 3.09956 D18 2.99970 0.00216 -0.00798 0.24913 0.24158 -3.04190 D19 -0.13682 0.00263 -0.00540 0.26061 0.25564 0.11882 D20 -3.13052 0.00060 0.00001 0.02143 0.02149 -3.10903 D21 0.02416 0.00089 -0.00669 0.04997 0.04328 0.06745 D22 0.00593 0.00012 -0.00259 0.00978 0.00719 0.01312 D23 -3.12257 0.00042 -0.00929 0.03832 0.02898 -3.09359 D24 3.13536 -0.00055 -0.00048 -0.01844 -0.01890 3.11647 D25 -0.00346 -0.00040 -0.00051 -0.01380 -0.01428 -0.01774 D26 -0.00137 -0.00011 0.00197 -0.00746 -0.00550 -0.00687 D27 -3.14019 0.00004 0.00195 -0.00282 -0.00088 -3.14107 D28 -0.00556 -0.00009 0.00133 -0.00610 -0.00476 -0.01032 D29 -3.14141 -0.00002 -0.00134 0.00353 0.00221 -3.13921 D30 3.12312 -0.00039 0.00793 -0.03434 -0.02644 3.09668 D31 -0.01274 -0.00032 0.00526 -0.02471 -0.01947 -0.03221 D32 0.00058 0.00004 0.00058 -0.00004 0.00053 0.00110 D33 -3.13653 0.00002 -0.00118 0.00375 0.00256 -3.13397 D34 3.13640 -0.00003 0.00326 -0.00972 -0.00646 3.12994 D35 -0.00070 -0.00006 0.00150 -0.00593 -0.00443 -0.00513 D36 0.00397 -0.00002 -0.00120 0.00238 0.00119 0.00516 D37 -3.13826 -0.00005 -0.00130 0.00162 0.00032 -3.13793 D38 3.14108 0.00000 0.00056 -0.00141 -0.00085 3.14023 D39 -0.00115 -0.00002 0.00046 -0.00217 -0.00171 -0.00286 D40 -0.00357 0.00006 -0.00010 0.00142 0.00133 -0.00223 D41 3.13517 -0.00010 -0.00007 -0.00335 -0.00341 3.13176 D42 3.13867 0.00008 0.00001 0.00218 0.00219 3.14086 D43 -0.00578 -0.00007 0.00004 -0.00259 -0.00255 -0.00834 D44 3.13984 -0.00005 -0.00492 0.01358 0.00868 -3.13467 D45 -0.00838 0.00014 -0.00391 0.01679 0.01289 0.00451 D46 0.00268 -0.00022 -0.00173 -0.00285 -0.00458 -0.00190 D47 3.13765 -0.00003 -0.00072 0.00035 -0.00038 3.13727 D48 3.14063 -0.00004 0.00387 -0.01312 -0.00924 3.13139 D49 0.00827 -0.00012 0.00493 -0.01895 -0.01402 -0.00575 D50 -0.00541 0.00013 0.00065 0.00336 0.00402 -0.00139 D51 -3.13777 0.00005 0.00171 -0.00247 -0.00076 -3.13853 D52 0.00003 0.00018 0.00173 0.00124 0.00298 0.00301 D53 3.13612 0.00014 0.00087 0.00217 0.00304 3.13917 D54 -3.13494 -0.00001 0.00073 -0.00196 -0.00122 -3.13616 D55 0.00116 -0.00005 -0.00013 -0.00103 -0.00116 0.00000 D56 -0.00006 -0.00007 -0.00065 -0.00012 -0.00076 -0.00082 D57 3.13953 -0.00007 -0.00110 0.00095 -0.00015 3.13937 D58 -3.13614 -0.00002 0.00022 -0.00105 -0.00082 -3.13696 D59 0.00344 -0.00002 -0.00023 0.00002 -0.00021 0.00323 D60 -0.00268 -0.00001 -0.00042 0.00064 0.00022 -0.00245 D61 -3.14008 0.00002 -0.00089 0.00267 0.00178 -3.13830 D62 3.14093 -0.00001 0.00003 -0.00042 -0.00039 3.14054 D63 0.00352 0.00001 -0.00044 0.00160 0.00117 0.00469 D64 0.00545 -0.00003 0.00041 -0.00229 -0.00188 0.00357 D65 3.13769 0.00006 -0.00066 0.00362 0.00296 3.14065 D66 -3.14031 -0.00005 0.00088 -0.00431 -0.00344 3.13944 D67 -0.00808 0.00004 -0.00019 0.00160 0.00141 -0.00667 Item Value Threshold Converged? Maximum Force 0.004925 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.615585 0.001800 NO RMS Displacement 0.151629 0.001200 NO Predicted change in Energy=-1.766386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002151 -0.249429 -0.003765 2 6 0 0.027234 -0.184627 1.542712 3 6 0 1.347856 -0.031197 2.229859 4 6 0 2.575541 -0.013548 1.552309 5 6 0 3.769108 0.094306 2.264586 6 6 0 3.749245 0.197898 3.656889 7 6 0 2.529468 0.192201 4.339491 8 6 0 1.338516 0.077121 3.630273 9 1 0 0.380861 0.061429 4.140497 10 1 0 2.510473 0.276091 5.422792 11 1 0 4.681107 0.289011 4.209106 12 1 0 4.715398 0.109404 1.730753 13 1 0 2.602634 -0.051009 0.470458 14 8 0 -1.018024 -0.091334 2.160334 15 6 0 -1.404314 -0.274071 -0.574356 16 6 0 -1.966544 -1.471889 -1.028407 17 6 0 -3.256611 -1.496331 -1.561229 18 6 0 -3.996285 -0.316261 -1.647587 19 6 0 -3.440849 0.884774 -1.198608 20 6 0 -2.154081 0.905983 -0.663411 21 1 0 -1.717970 1.837143 -0.314023 22 1 0 -4.014320 1.805999 -1.261005 23 1 0 -5.000163 -0.330669 -2.063647 24 1 0 -3.679845 -2.433803 -1.912220 25 1 0 -1.390425 -2.393371 -0.967205 26 8 0 0.794127 0.871489 -0.411143 27 1 0 0.772954 0.878634 -1.381363 28 1 0 0.506180 -1.189751 -0.283757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548038 0.000000 3 C 2.616797 1.496581 0.000000 4 C 3.016512 2.554061 1.402354 0.000000 5 C 4.410617 3.821064 2.424752 1.394122 0.000000 6 C 5.257491 4.297608 2.802779 2.418998 1.396292 7 C 5.044427 3.771624 2.428304 2.795146 2.418991 8 C 3.885710 2.479089 1.404627 2.419997 2.788041 9 H 4.173124 2.633264 2.143407 3.394254 3.873027 10 H 6.001281 4.629661 3.411880 3.881851 3.404625 11 H 6.319085 5.384471 3.889796 3.403458 2.156573 12 H 5.035079 4.701138 3.407230 2.150802 1.086587 13 H 2.650806 2.792896 2.161100 1.082838 2.144919 14 O 2.397723 1.217671 2.367665 3.645470 4.791865 15 C 1.518000 2.557207 3.936630 4.519936 5.912664 16 C 2.533783 3.498978 4.865916 5.423779 6.796652 17 C 3.820993 4.705173 6.141668 6.775453 8.156453 18 C 4.323667 5.136539 6.608759 7.315726 8.704883 19 C 3.816846 4.548193 5.960293 6.676187 8.037540 20 C 2.533663 3.288547 4.638198 5.303232 6.657039 21 H 2.721922 3.252807 4.400150 5.034132 6.308307 22 H 4.683745 5.306371 6.656902 7.392682 8.714439 23 H 5.410439 6.188850 7.669499 8.400416 9.788479 24 H 4.687300 5.544166 6.943134 7.549201 8.906399 25 H 2.732027 3.631528 4.826932 5.266915 6.576762 26 O 1.431657 2.349693 2.845409 2.794972 4.076034 27 H 1.940217 3.199506 3.768187 3.556928 4.783834 28 H 1.103017 2.139078 2.892912 3.006135 4.334693 6 7 8 9 10 6 C 0.000000 7 C 1.397796 0.000000 8 C 2.413899 1.390899 0.000000 9 H 3.405659 2.161762 1.085209 0.000000 10 H 2.158491 1.086711 2.150860 2.495117 0.000000 11 H 1.087020 2.157759 3.398950 4.306811 2.486936 12 H 2.156683 3.404505 3.874603 4.959575 4.303560 13 H 3.395587 3.877359 3.405707 4.291631 4.963980 14 O 5.005016 4.172987 2.782513 2.429251 4.819640 15 C 6.684711 6.311731 5.032431 5.052647 7.182898 16 C 7.576967 7.197058 5.918289 5.880385 8.044692 17 C 8.898381 8.434948 7.109335 6.940281 9.229154 18 C 9.401864 8.870687 7.514696 7.266634 9.626995 19 C 8.703167 8.172814 6.841983 6.617356 8.923658 20 C 7.349533 6.890148 5.596514 5.496974 7.693939 21 H 6.953108 6.511663 5.291243 5.234596 7.295729 22 H 9.329770 8.763051 7.454292 7.178952 9.465024 23 H 10.466903 9.897924 8.530291 8.221955 10.621891 24 H 9.650503 9.194311 7.887200 7.703953 9.973262 25 H 7.383301 7.086027 5.889589 5.937349 7.948277 26 O 5.073000 5.103074 4.154567 4.641596 6.110249 27 H 5.891154 6.023679 5.106739 5.595757 7.048302 28 H 5.288831 5.232391 4.197307 4.599476 6.223391 11 12 13 14 15 11 H 0.000000 12 H 2.485089 0.000000 13 H 4.291055 2.465329 0.000000 14 O 6.068132 5.752996 3.995806 0.000000 15 C 7.760859 6.550684 4.146930 2.767876 0.000000 16 C 8.644280 7.400121 5.014267 3.601900 1.398939 17 C 9.974547 8.773167 6.367689 4.564572 2.428753 18 C 10.486388 9.353491 6.935575 4.839513 2.805693 19 C 9.775709 8.700961 6.339176 4.255040 2.424889 20 C 8.416762 7.318217 4.982753 3.202936 1.400932 21 H 7.987715 6.968100 4.779973 3.214248 2.150205 22 H 10.384306 9.382805 7.087349 4.927801 3.407390 23 H 11.552421 10.439505 8.018878 5.810054 3.892469 24 H 10.714004 9.498382 7.129123 5.399828 3.410625 25 H 8.417416 7.129091 4.847479 3.901225 2.155448 26 O 6.065855 4.532644 2.213350 3.289896 2.484370 27 H 6.846508 5.081324 2.764274 4.085592 2.592390 28 H 6.308929 4.843922 2.502138 3.082742 2.138435 16 17 18 19 20 16 C 0.000000 17 C 1.395984 0.000000 18 C 2.416342 1.395399 0.000000 19 C 2.785032 2.415595 1.397346 0.000000 20 C 2.413021 2.791552 2.419958 1.393793 0.000000 21 H 3.394381 3.877498 3.406796 2.158196 1.085967 22 H 3.871955 3.401417 2.157257 1.086930 2.151194 23 H 3.402492 2.156655 1.086777 2.158021 3.404431 24 H 2.154485 1.086819 2.157348 3.402839 3.878357 25 H 1.088479 2.154111 3.401148 3.873502 3.400177 26 O 3.673382 4.830916 5.087985 4.307587 2.959183 27 H 3.626897 4.680834 4.923848 4.217769 3.013924 28 H 2.597781 3.985539 4.784893 4.551884 3.407819 21 22 23 24 25 21 H 0.000000 22 H 2.484143 0.000000 23 H 4.305042 2.486256 0.000000 24 H 4.964289 4.302543 2.487839 0.000000 25 H 4.293155 4.960428 4.299666 2.477121 0.000000 26 O 2.693056 4.971593 6.144082 5.761477 3.967466 27 H 2.874484 4.877753 5.937744 5.575075 3.944332 28 H 3.756308 5.510394 5.850285 4.660725 2.347959 26 27 28 26 O 0.000000 27 H 0.970478 0.000000 28 H 2.085150 2.356719 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 0.488570 -0.722607 -0.204336 2 6 0 -0.469230 0.492301 -0.149194 3 6 0 -1.943074 0.238051 -0.095368 4 6 0 -2.510653 -1.042501 -0.163454 5 6 0 -3.895928 -1.198340 -0.145993 6 6 0 -4.727258 -0.080777 -0.048139 7 6 0 -4.169741 1.198559 0.031270 8 6 0 -2.787953 1.355548 0.006396 9 1 0 -2.334045 2.339934 0.057677 10 1 0 -4.813956 2.070097 0.110942 11 1 0 -5.806867 -0.205817 -0.027597 12 1 0 -4.326510 -2.194671 -0.196925 13 1 0 -1.876572 -1.919613 -0.197416 14 8 0 -0.017185 1.610732 0.016605 15 6 0 1.952416 -0.328861 -0.124067 16 6 0 2.746271 -0.304207 -1.275682 17 6 0 4.094792 0.049492 -1.203844 18 6 0 4.663038 0.379354 0.027183 19 6 0 3.877450 0.354623 1.182525 20 6 0 2.530313 0.004935 1.107690 21 1 0 1.916108 -0.016511 2.003020 22 1 0 4.314877 0.613746 2.143218 23 1 0 5.712990 0.653257 0.087692 24 1 0 4.700114 0.062151 -2.106395 25 1 0 2.307477 -0.565868 -2.236818 26 8 0 0.037024 -1.569238 0.858191 27 1 0 0.639337 -2.330068 0.871664 28 1 0 0.314262 -1.212021 -1.177341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7137331 0.2520203 0.2411479 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 989.7028364374 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.62D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.022393 0.004889 0.001153 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.143726347 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0095 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 0.002312761 -0.009685127 0.004501228 2 6 -0.001940362 0.022686216 -0.001236458 3 6 -0.000062183 -0.006422159 0.001193983 4 6 0.004275020 -0.002399236 0.000055161 5 6 -0.000200031 0.000902322 0.001185463 6 6 0.000500529 0.000180842 -0.000139272 7 6 -0.000182190 0.000244442 0.000046504 8 6 -0.000262554 -0.000946449 0.000641198 9 1 0.000018042 0.000136903 -0.000078430 10 1 -0.000046856 -0.000012367 -0.000020448 11 1 0.000029512 -0.000186944 0.000032914 12 1 0.000055157 -0.000044547 -0.000001362 13 1 -0.000084983 -0.001079589 0.001339002 14 8 -0.002202993 -0.008462722 0.003675582 15 6 0.002905400 0.002912491 -0.000942443 16 6 0.001262330 -0.000052148 0.000007563 17 6 0.000024382 0.000339729 0.000501523 18 6 0.000138871 0.000059668 0.000051580 19 6 -0.000091305 0.000162350 0.000134610 20 6 0.000566765 -0.000208937 -0.000005607 21 1 -0.000074770 0.000034431 0.000011544 22 1 0.000046775 -0.000034189 -0.000050547 23 1 0.000016885 -0.000011119 -0.000062873 24 1 0.000091692 0.000008368 0.000074088 25 1 -0.000015261 0.000155858 -0.000068149 26 8 -0.007682756 0.000223242 -0.007422545 27 1 -0.000082069 0.001973585 -0.001359935 28 1 0.000684188 -0.000474915 -0.002063872 ------------------------------------------------------------------- Cartesian Forces: Max 0.022686216 RMS 0.003359919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011371676 RMS 0.002594031 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 3 2 DE= 2.25D-03 DEPred=-1.77D-03 R=-1.27D+00 Trust test=-1.27D+00 RLast= 5.37D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71251. Iteration 1 RMS(Cart)= 0.10690828 RMS(Int)= 0.00225789 Iteration 2 RMS(Cart)= 0.00721329 RMS(Int)= 0.00032184 Iteration 3 RMS(Cart)= 0.00001190 RMS(Int)= 0.00032178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92537 0.00687 -0.00333 0.00000 -0.00333 2.92204 R2 2.86860 -0.00444 0.00150 0.00000 0.00150 2.87011 R3 2.70544 -0.00008 -0.00163 0.00000 -0.00163 2.70381 R4 2.08440 0.00124 -0.00119 0.00000 -0.00119 2.08321 R5 2.82813 0.00453 0.00306 0.00000 0.00306 2.83119 R6 2.30107 0.00311 -0.00128 0.00000 -0.00128 2.29979 R7 2.65006 0.00304 0.00072 0.00000 0.00071 2.65078 R8 2.65436 0.00095 -0.00011 0.00000 -0.00011 2.65425 R9 2.63451 0.00079 0.00041 0.00000 0.00041 2.63492 R10 2.04627 -0.00130 0.00237 0.00000 0.00237 2.04864 R11 2.63861 -0.00053 -0.00043 0.00000 -0.00043 2.63818 R12 2.05335 0.00005 -0.00015 0.00000 -0.00015 2.05320 R13 2.64145 -0.00026 0.00051 0.00000 0.00051 2.64196 R14 2.05417 0.00003 -0.00021 0.00000 -0.00021 2.05396 R15 2.62842 -0.00001 -0.00020 0.00000 -0.00019 2.62822 R16 2.05359 -0.00002 -0.00007 0.00000 -0.00007 2.05351 R17 2.05075 -0.00006 -0.00011 0.00000 -0.00011 2.05064 R18 2.64361 -0.00112 0.00054 0.00000 0.00054 2.64415 R19 2.64738 -0.00043 -0.00032 0.00000 -0.00032 2.64706 R20 2.63803 -0.00025 0.00032 0.00000 0.00032 2.63835 R21 2.05693 -0.00014 -0.00009 0.00000 -0.00009 2.05684 R22 2.63692 0.00010 -0.00058 0.00000 -0.00058 2.63635 R23 2.05379 -0.00007 0.00013 0.00000 0.00013 2.05392 R24 2.64060 -0.00008 0.00002 0.00000 0.00002 2.64062 R25 2.05371 0.00001 0.00009 0.00000 0.00009 2.05380 R26 2.63389 -0.00021 0.00016 0.00000 0.00016 2.63405 R27 2.05400 -0.00005 0.00001 0.00000 0.00001 2.05401 R28 2.05218 0.00000 -0.00101 0.00000 -0.00101 2.05117 R29 1.83394 0.00138 -0.00114 0.00000 -0.00114 1.83280 A1 1.97273 -0.00285 0.00158 0.00000 0.00158 1.97430 A2 1.81576 0.01038 0.00518 0.00000 0.00518 1.82095 A3 1.85654 0.00033 0.00818 0.00000 0.00819 1.86472 A4 2.00236 -0.01022 -0.01089 0.00000 -0.01088 1.99148 A5 1.89033 0.00175 0.00098 0.00000 0.00100 1.89133 A6 1.92032 0.00147 -0.00389 0.00000 -0.00387 1.91645 A7 2.06834 0.01137 -0.00895 0.00000 -0.00674 2.06160 A8 2.08979 -0.00390 0.00993 0.00000 0.01215 2.10193 A9 2.11384 -0.00622 0.00312 0.00000 0.00533 2.11916 A10 2.15552 0.00752 -0.00366 0.00000 -0.00365 2.15187 A11 2.04857 -0.00547 0.00397 0.00000 0.00398 2.05255 A12 2.07894 -0.00206 -0.00021 0.00000 -0.00021 2.07873 A13 2.09859 0.00011 0.00099 0.00000 0.00100 2.09959 A14 2.09923 -0.00017 0.00293 0.00000 0.00295 2.10218 A15 2.08484 0.00006 -0.00361 0.00000 -0.00359 2.08125 A16 2.09788 0.00071 -0.00113 0.00000 -0.00113 2.09675 A17 2.08940 -0.00033 0.00029 0.00000 0.00030 2.08970 A18 2.09584 -0.00037 0.00087 0.00000 0.00088 2.09671 A19 2.09331 -0.00032 0.00028 0.00000 0.00028 2.09359 A20 2.09507 0.00016 -0.00030 0.00000 -0.00030 2.09477 A21 2.09479 0.00016 0.00002 0.00000 0.00002 2.09481 A22 2.09270 0.00028 0.00077 0.00000 0.00078 2.09347 A23 2.09641 -0.00009 -0.00046 0.00000 -0.00046 2.09596 A24 2.09407 -0.00019 -0.00032 0.00000 -0.00032 2.09375 A25 2.10488 0.00128 -0.00068 0.00000 -0.00068 2.10421 A26 2.06406 -0.00069 -0.00021 0.00000 -0.00020 2.06386 A27 2.11422 -0.00059 0.00090 0.00000 0.00090 2.11512 A28 2.10397 -0.00076 -0.00131 0.00000 -0.00130 2.10267 A29 2.10144 -0.00012 0.00227 0.00000 0.00227 2.10371 A30 2.07774 0.00088 -0.00094 0.00000 -0.00094 2.07681 A31 2.10630 -0.00059 0.00111 0.00000 0.00111 2.10741 A32 2.08736 0.00025 -0.00035 0.00000 -0.00035 2.08701 A33 2.08951 0.00033 -0.00077 0.00000 -0.00077 2.08875 A34 2.09287 0.00019 -0.00043 0.00000 -0.00043 2.09244 A35 2.09237 -0.00019 0.00040 0.00000 0.00040 2.09277 A36 2.09793 0.00000 0.00002 0.00000 0.00002 2.09796 A37 2.09012 0.00005 -0.00055 0.00000 -0.00055 2.08957 A38 2.09685 -0.00005 0.00008 0.00000 0.00008 2.09693 A39 2.09622 0.00000 0.00047 0.00000 0.00047 2.09669 A40 2.09836 -0.00033 0.00103 0.00000 0.00103 2.09938 A41 2.09476 0.00016 -0.00046 0.00000 -0.00046 2.09430 A42 2.09006 0.00017 -0.00056 0.00000 -0.00056 2.08950 A43 2.10097 -0.00020 -0.00022 0.00000 -0.00022 2.10075 A44 2.07931 0.00018 -0.00005 0.00000 -0.00004 2.07927 A45 2.10289 0.00002 0.00025 0.00000 0.00025 2.10314 A46 1.85268 0.00287 -0.00178 0.00000 -0.00178 1.85091 D1 -3.04729 -0.00358 -0.14912 0.00000 -0.14908 3.08682 D2 -0.06427 0.00457 0.04266 0.00000 0.04260 -0.02166 D3 -0.86417 -0.01079 -0.15811 0.00000 -0.15806 -1.02223 D4 2.11885 -0.00264 0.03367 0.00000 0.03362 2.15247 D5 1.16373 -0.00432 -0.15659 0.00000 -0.15655 1.00718 D6 -2.13644 0.00383 0.03519 0.00000 0.03513 -2.10130 D7 -1.78408 0.00139 0.00885 0.00000 0.00885 -1.77523 D8 1.36646 0.00136 -0.00074 0.00000 -0.00074 1.36572 D9 2.42094 -0.00264 0.00885 0.00000 0.00885 2.42979 D10 -0.71171 -0.00267 -0.00074 0.00000 -0.00074 -0.71245 D11 0.26838 0.00125 0.02062 0.00000 0.02062 0.28900 D12 -2.86427 0.00121 0.01103 0.00000 0.01104 -2.85323 D13 -3.10736 0.00356 -0.02612 0.00000 -0.02612 -3.13347 D14 -0.94331 0.00124 -0.02707 0.00000 -0.02706 -0.97037 D15 1.19312 -0.00271 -0.03646 0.00000 -0.03647 1.15665 D16 -0.06116 0.00176 0.02196 0.00000 0.02207 -0.03910 D17 3.09956 0.00272 0.01194 0.00000 0.01205 3.11161 D18 -3.04190 -0.00676 -0.17213 0.00000 -0.17223 3.06905 D19 0.11882 -0.00579 -0.18215 0.00000 -0.18225 -0.06343 D20 -3.10903 0.00012 -0.01531 0.00000 -0.01532 -3.12435 D21 0.06745 -0.00005 -0.03084 0.00000 -0.03084 0.03661 D22 0.01312 -0.00090 -0.00512 0.00000 -0.00512 0.00800 D23 -3.09359 -0.00106 -0.02065 0.00000 -0.02063 -3.11423 D24 3.11647 0.00000 0.01347 0.00000 0.01346 3.12993 D25 -0.01774 -0.00039 0.01018 0.00000 0.01017 -0.00757 D26 -0.00687 0.00080 0.00392 0.00000 0.00392 -0.00294 D27 -3.14107 0.00042 0.00063 0.00000 0.00063 -3.14044 D28 -0.01032 0.00045 0.00339 0.00000 0.00339 -0.00693 D29 -3.13921 0.00013 -0.00157 0.00000 -0.00157 -3.14078 D30 3.09668 0.00060 0.01884 0.00000 0.01885 3.11552 D31 -0.03221 0.00029 0.01387 0.00000 0.01388 -0.01833 D32 0.00110 0.00009 -0.00037 0.00000 -0.00037 0.00073 D33 -3.13397 -0.00021 -0.00183 0.00000 -0.00182 -3.13580 D34 3.12994 0.00040 0.00461 0.00000 0.00461 3.13455 D35 -0.00513 0.00010 0.00316 0.00000 0.00316 -0.00198 D36 0.00516 -0.00018 -0.00084 0.00000 -0.00084 0.00431 D37 -3.13793 -0.00020 -0.00023 0.00000 -0.00023 -3.13817 D38 3.14023 0.00013 0.00060 0.00000 0.00061 3.14084 D39 -0.00286 0.00010 0.00122 0.00000 0.00122 -0.00164 D40 -0.00223 -0.00027 -0.00095 0.00000 -0.00095 -0.00318 D41 3.13176 0.00013 0.00243 0.00000 0.00243 3.13419 D42 3.14086 -0.00024 -0.00156 0.00000 -0.00156 3.13930 D43 -0.00834 0.00015 0.00182 0.00000 0.00182 -0.00652 D44 -3.13467 -0.00020 -0.00619 0.00000 -0.00619 -3.14086 D45 0.00451 -0.00008 -0.00918 0.00000 -0.00918 -0.00468 D46 -0.00190 -0.00018 0.00327 0.00000 0.00327 0.00137 D47 3.13727 -0.00005 0.00027 0.00000 0.00027 3.13754 D48 3.13139 0.00011 0.00659 0.00000 0.00658 3.13797 D49 -0.00575 0.00005 0.00999 0.00000 0.00999 0.00423 D50 -0.00139 0.00008 -0.00286 0.00000 -0.00286 -0.00425 D51 -3.13853 0.00003 0.00054 0.00000 0.00054 -3.13799 D52 0.00301 0.00017 -0.00213 0.00000 -0.00213 0.00088 D53 3.13917 0.00009 -0.00217 0.00000 -0.00217 3.13700 D54 -3.13616 0.00005 0.00087 0.00000 0.00087 -3.13529 D55 0.00000 -0.00003 0.00083 0.00000 0.00083 0.00083 D56 -0.00082 -0.00007 0.00054 0.00000 0.00054 -0.00027 D57 3.13937 -0.00009 0.00011 0.00000 0.00011 3.13948 D58 -3.13696 0.00001 0.00059 0.00000 0.00059 -3.13637 D59 0.00323 -0.00001 0.00015 0.00000 0.00015 0.00338 D60 -0.00245 -0.00002 -0.00016 0.00000 -0.00016 -0.00261 D61 -3.13830 -0.00002 -0.00127 0.00000 -0.00127 -3.13957 D62 3.14054 0.00000 0.00028 0.00000 0.00028 3.14082 D63 0.00469 0.00000 -0.00083 0.00000 -0.00083 0.00386 D64 0.00357 0.00002 0.00134 0.00000 0.00134 0.00491 D65 3.14065 0.00007 -0.00211 0.00000 -0.00211 3.13854 D66 3.13944 0.00001 0.00245 0.00000 0.00245 -3.14130 D67 -0.00667 0.00007 -0.00100 0.00000 -0.00100 -0.00767 Item Value Threshold Converged? Maximum Force 0.011372 0.000450 NO RMS Force 0.002594 0.000300 NO Maximum Displacement 0.438497 0.001800 NO RMS Displacement 0.107761 0.001200 NO Predicted change in Energy=-5.230444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001012 -0.104335 -0.000287 2 6 0 0.014522 -0.012572 1.543186 3 6 0 1.342876 0.022219 2.235188 4 6 0 2.567163 -0.069944 1.556746 5 6 0 3.767524 -0.051442 2.265948 6 6 0 3.758018 0.067430 3.656911 7 6 0 2.542673 0.167277 4.340690 8 6 0 1.344714 0.142851 3.634566 9 1 0 0.389818 0.212045 4.145389 10 1 0 2.532810 0.263099 5.423085 11 1 0 4.694984 0.087090 4.207438 12 1 0 4.710555 -0.122639 1.731044 13 1 0 2.592026 -0.138232 0.475091 14 8 0 -1.028145 -0.005013 2.170773 15 6 0 -1.402010 -0.208543 -0.577423 16 6 0 -1.903862 -1.443162 -1.003667 17 6 0 -3.190556 -1.545319 -1.535861 18 6 0 -3.989149 -0.406854 -1.647368 19 6 0 -3.495189 0.830048 -1.224656 20 6 0 -2.211542 0.929003 -0.690469 21 1 0 -1.823292 1.888488 -0.363644 22 1 0 -4.114297 1.719556 -1.307764 23 1 0 -4.990663 -0.481248 -2.062841 24 1 0 -3.565096 -2.510503 -1.866710 25 1 0 -1.281589 -2.332581 -0.923710 26 8 0 0.723947 1.051507 -0.431137 27 1 0 0.723043 1.022623 -1.400582 28 1 0 0.555151 -1.016657 -0.271603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546277 0.000000 3 C 2.611398 1.498199 0.000000 4 C 3.003507 2.553322 1.402732 0.000000 5 C 4.397782 3.822162 2.425962 1.394338 0.000000 6 C 5.247372 4.299767 2.802901 2.418202 1.396065 7 C 5.038670 3.774907 2.427693 2.794141 2.419226 8 C 3.883843 2.483432 1.404568 2.420124 2.789422 9 H 4.176060 2.638704 2.143180 3.394322 3.874355 10 H 5.997352 4.633722 3.411254 3.880809 3.404551 11 H 6.308247 5.386548 3.889808 3.402713 2.156098 12 H 5.019632 4.701078 3.408286 2.151113 1.086508 13 H 2.636472 2.792875 2.164270 1.084093 2.143944 14 O 2.403824 1.216994 2.372052 3.647942 4.796838 15 C 1.518795 2.557724 3.936805 4.508682 5.901993 16 C 2.533786 3.494746 4.814440 5.332120 6.692675 17 C 3.821990 4.701315 6.101638 6.700169 8.068475 18 C 4.325463 5.134635 6.609753 7.305140 8.695190 19 C 3.818563 4.548519 6.002498 6.730400 8.106068 20 C 2.535859 3.291070 4.692080 5.374373 6.741729 21 H 2.724715 3.259998 4.501278 5.176817 6.475747 22 H 4.685636 5.308043 6.724150 7.486629 8.833513 23 H 5.412283 6.186677 7.670740 8.389953 9.779008 24 H 4.687843 5.539018 6.879567 7.435118 8.768875 25 H 2.730874 3.626007 4.734083 5.107356 6.393048 26 O 1.430793 2.352339 2.924346 2.933730 4.213564 27 H 1.937812 3.199907 3.821496 3.652433 4.885277 28 H 1.102389 2.143345 2.825558 2.878770 4.205966 6 7 8 9 10 6 C 0.000000 7 C 1.398066 0.000000 8 C 2.414586 1.390796 0.000000 9 H 3.406508 2.162159 1.085152 0.000000 10 H 2.158424 1.086673 2.150542 2.495501 0.000000 11 H 1.086909 2.157923 3.399353 4.307426 2.486720 12 H 2.156946 3.404999 3.875922 4.960832 4.303782 13 H 3.394969 3.877967 3.408384 4.294591 4.964597 14 O 5.012106 4.181981 2.791955 2.440665 4.830095 15 C 6.680691 6.315821 5.040716 5.068777 7.191060 16 C 7.487307 7.136340 5.880637 5.874816 7.993656 17 C 8.823181 8.386701 7.081801 6.941470 9.189898 18 C 9.401006 8.879818 7.526692 7.287964 9.642411 19 C 8.776120 8.238211 6.892672 6.656770 8.991700 20 C 7.434895 6.963860 5.654283 5.537746 7.767100 21 H 7.115626 6.644921 5.391585 5.295252 7.423190 22 H 9.452558 8.867347 7.530831 7.231633 9.571291 23 H 10.466902 9.908428 8.543240 8.244535 10.639351 24 H 9.528071 9.110827 7.836489 7.694086 9.900426 25 H 7.220789 6.970523 5.814044 5.913078 7.846592 26 O 5.185183 5.182659 4.212000 4.664861 6.177822 27 H 5.975090 6.083164 5.149096 5.614791 7.100322 28 H 5.183322 5.159961 4.150425 4.587687 6.162661 11 12 13 14 15 11 H 0.000000 12 H 2.485308 0.000000 13 H 4.289944 2.462890 0.000000 14 O 6.075417 5.756725 3.999841 0.000000 15 C 7.756006 6.534512 4.130987 2.780967 0.000000 16 C 8.546465 7.278252 4.909438 3.593358 1.399223 17 C 9.891005 8.667424 6.281885 4.559353 2.429911 18 C 10.485080 9.336985 6.920178 4.848424 2.806670 19 C 9.855890 8.773711 6.393817 4.279319 2.424661 20 C 8.508726 7.408448 5.056856 3.234118 1.400762 21 H 8.162582 7.150070 4.930122 3.262035 2.149586 22 H 10.520733 9.513466 7.183642 4.959706 3.406973 23 H 11.552107 10.422850 8.003496 5.818233 3.893491 24 H 10.576942 9.334460 7.001561 5.386545 3.411777 25 H 8.240323 6.916456 4.666552 3.880417 2.155447 26 O 6.181878 4.684729 2.393000 3.309984 2.475645 27 H 6.935519 5.197977 2.891165 4.108196 2.590215 28 H 6.198249 4.698643 2.340522 3.081469 2.139405 16 17 18 19 20 16 C 0.000000 17 C 1.396154 0.000000 18 C 2.415928 1.395094 0.000000 19 C 2.783638 2.414957 1.397358 0.000000 20 C 2.412453 2.792029 2.420755 1.393878 0.000000 21 H 3.393525 3.877439 3.406975 2.157980 1.085433 22 H 3.870566 3.400696 2.156991 1.086934 2.150930 23 H 3.402274 2.156466 1.086823 2.158355 3.405250 24 H 2.154938 1.086886 2.157144 3.402411 3.878898 25 H 1.088431 2.153755 3.400439 3.872056 3.399580 26 O 3.668317 4.825687 5.081270 4.298817 2.949467 27 H 3.624676 4.682829 4.930422 4.226289 3.020731 28 H 2.600879 3.988502 4.786988 4.552349 3.408172 21 22 23 24 25 21 H 0.000000 22 H 2.483667 0.000000 23 H 4.305248 2.486302 0.000000 24 H 4.964294 4.302027 2.487687 0.000000 25 H 4.292382 4.958986 4.299103 2.476956 0.000000 26 O 2.682073 4.962193 6.137472 5.757142 3.964450 27 H 2.882496 4.888168 5.945305 5.575697 3.937430 28 H 3.755707 5.510375 5.852457 4.663945 2.351705 26 27 28 26 O 0.000000 27 H 0.969876 0.000000 28 H 2.081165 2.336974 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 0.478502 -0.726731 -0.060031 2 6 0 -0.472610 0.491123 -0.003547 3 6 0 -1.948417 0.237306 -0.050152 4 6 0 -2.505611 -1.042630 -0.187837 5 6 0 -3.889284 -1.205076 -0.244737 6 6 0 -4.729661 -0.093776 -0.156545 7 6 0 -4.183207 1.184899 -0.011748 8 6 0 -2.802991 1.348414 0.039048 9 1 0 -2.357165 2.332154 0.144160 10 1 0 -4.835374 2.051122 0.060317 11 1 0 -5.808143 -0.223072 -0.195680 12 1 0 -4.311007 -2.200774 -0.350724 13 1 0 -1.867267 -1.917684 -0.233171 14 8 0 -0.024443 1.621684 0.041778 15 6 0 1.946194 -0.336664 -0.081694 16 6 0 2.668191 -0.356859 -1.280082 17 6 0 4.017777 -0.000244 -1.306371 18 6 0 4.659334 0.380392 -0.127469 19 6 0 3.945623 0.402525 1.073669 20 6 0 2.597421 0.049382 1.096867 21 1 0 2.040403 0.062617 2.028382 22 1 0 4.440603 0.700184 1.994440 23 1 0 5.710277 0.656922 -0.142790 24 1 0 4.566641 -0.024912 -2.244167 25 1 0 2.172598 -0.658942 -2.200852 26 8 0 0.102043 -1.522749 1.067711 27 1 0 0.690874 -2.293389 1.060503 28 1 0 0.249186 -1.268076 -0.992566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6818426 0.2512957 0.2413554 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 988.2216272033 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007169 0.001421 0.000386 Ang= -0.84 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015234 -0.003462 -0.000770 Ang= 1.79 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.146374310 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0095 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 -0.000830037 -0.001177583 0.002002437 2 6 0.000920825 -0.003177649 0.000925659 3 6 -0.000851292 0.001726757 0.000023784 4 6 0.002163585 -0.001355923 -0.000666139 5 6 -0.000335380 -0.000001360 0.000572541 6 6 0.000179948 0.000232639 0.000023466 7 6 0.000102697 -0.000128530 0.000175815 8 6 -0.000383188 -0.000512049 0.000095415 9 1 -0.000035945 0.000104772 -0.000034438 10 1 -0.000024803 -0.000038173 -0.000001920 11 1 0.000038382 -0.000061207 0.000024780 12 1 0.000076241 -0.000111760 0.000040109 13 1 -0.000603722 0.000655728 0.000784142 14 8 -0.001747826 0.000826535 0.001984151 15 6 0.002159251 0.001583353 0.000079810 16 6 0.001255168 0.000083568 -0.000337330 17 6 0.000281819 0.000187453 0.000500741 18 6 0.000142980 0.000240064 0.000051263 19 6 -0.000197345 0.000285221 0.000064115 20 6 0.000593488 -0.000373305 -0.000251461 21 1 0.000029237 0.000348612 0.000164186 22 1 0.000009279 -0.000022159 0.000002404 23 1 0.000035723 0.000047344 -0.000038715 24 1 0.000124227 0.000033345 0.000121814 25 1 -0.000011361 0.000057828 0.000052652 26 8 -0.003319300 -0.000579287 -0.004544692 27 1 0.000238282 0.002314845 -0.001774632 28 1 -0.000010934 -0.001189081 -0.000039957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004544692 RMS 0.001040058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005983064 RMS 0.001241823 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00643 0.00658 0.01183 0.01508 Eigenvalues --- 0.01607 0.01955 0.02062 0.02110 0.02114 Eigenvalues --- 0.02125 0.02130 0.02133 0.02135 0.02138 Eigenvalues --- 0.02144 0.02146 0.02146 0.02149 0.02150 Eigenvalues --- 0.02156 0.02169 0.03684 0.05663 0.06019 Eigenvalues --- 0.08698 0.15848 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16214 0.19519 0.20573 0.21996 Eigenvalues --- 0.22000 0.22002 0.22050 0.23467 0.23536 Eigenvalues --- 0.24144 0.25000 0.25015 0.25787 0.28058 Eigenvalues --- 0.31689 0.32466 0.33487 0.35023 0.35157 Eigenvalues --- 0.35172 0.35173 0.35184 0.35204 0.35216 Eigenvalues --- 0.35236 0.35384 0.35421 0.40644 0.41451 Eigenvalues --- 0.41864 0.41987 0.42063 0.45147 0.45532 Eigenvalues --- 0.45932 0.46076 0.46239 0.46334 0.46568 Eigenvalues --- 0.46891 0.53228 0.96565 RFO step: Lambda=-1.07048187D-03 EMin= 2.85320125D-03 Quartic linear search produced a step of -0.00569. Iteration 1 RMS(Cart)= 0.05506081 RMS(Int)= 0.00067920 Iteration 2 RMS(Cart)= 0.00154941 RMS(Int)= 0.00004092 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92204 0.00382 -0.00001 0.01200 0.01199 2.93403 R2 2.87011 -0.00440 0.00000 -0.01088 -0.01088 2.85923 R3 2.70381 0.00174 0.00000 0.00384 0.00383 2.70764 R4 2.08321 0.00099 0.00000 0.00281 0.00281 2.08602 R5 2.83119 0.00078 0.00001 0.00036 0.00036 2.83155 R6 2.29979 0.00253 0.00000 0.00258 0.00257 2.30236 R7 2.65078 0.00108 0.00000 0.00153 0.00155 2.65233 R8 2.65425 0.00027 0.00000 0.00057 0.00058 2.65483 R9 2.63492 0.00030 0.00000 0.00030 0.00031 2.63522 R10 2.04864 -0.00084 0.00001 -0.00300 -0.00300 2.04564 R11 2.63818 -0.00003 0.00000 0.00013 0.00011 2.63829 R12 2.05320 0.00005 0.00000 0.00019 0.00019 2.05339 R13 2.64196 -0.00008 0.00000 -0.00047 -0.00049 2.64147 R14 2.05396 0.00004 0.00000 0.00020 0.00020 2.05416 R15 2.62822 0.00016 0.00000 0.00031 0.00030 2.62852 R16 2.05351 -0.00001 0.00000 0.00003 0.00003 2.05354 R17 2.05064 0.00002 0.00000 0.00009 0.00009 2.05073 R18 2.64415 -0.00121 0.00000 -0.00224 -0.00224 2.64191 R19 2.64706 -0.00033 0.00000 -0.00039 -0.00039 2.64667 R20 2.63835 -0.00043 0.00000 -0.00086 -0.00086 2.63749 R21 2.05684 -0.00005 0.00000 -0.00006 -0.00006 2.05678 R22 2.63635 0.00040 0.00000 0.00094 0.00094 2.63729 R23 2.05392 -0.00011 0.00000 -0.00029 -0.00029 2.05363 R24 2.64062 -0.00012 0.00000 -0.00014 -0.00014 2.64048 R25 2.05380 -0.00002 0.00000 -0.00009 -0.00009 2.05371 R26 2.63405 -0.00026 0.00000 -0.00046 -0.00046 2.63359 R27 2.05401 -0.00002 0.00000 -0.00006 -0.00006 2.05395 R28 2.05117 0.00037 0.00000 0.00126 0.00126 2.05243 R29 1.83280 0.00171 0.00000 0.00291 0.00291 1.83571 A1 1.97430 -0.00100 0.00000 -0.00680 -0.00674 1.96756 A2 1.82095 0.00593 0.00001 0.02014 0.02006 1.84101 A3 1.86472 -0.00079 0.00002 -0.00094 -0.00106 1.86367 A4 1.99148 -0.00598 -0.00003 -0.02106 -0.02103 1.97045 A5 1.89133 0.00117 0.00000 -0.00197 -0.00195 1.88938 A6 1.91645 0.00105 -0.00001 0.01273 0.01261 1.92907 A7 2.06160 0.00407 -0.00003 0.01785 0.01781 2.07941 A8 2.10193 -0.00106 0.00001 -0.00783 -0.00782 2.09411 A9 2.11916 -0.00301 -0.00001 -0.00980 -0.00981 2.10935 A10 2.15187 0.00263 -0.00001 0.00979 0.00963 2.16149 A11 2.05255 -0.00213 0.00001 -0.00868 -0.00881 2.04374 A12 2.07873 -0.00050 0.00000 -0.00132 -0.00138 2.07735 A13 2.09959 -0.00016 0.00000 -0.00085 -0.00084 2.09875 A14 2.10218 -0.00054 0.00001 -0.00422 -0.00428 2.09790 A15 2.08125 0.00070 -0.00001 0.00480 0.00473 2.08599 A16 2.09675 0.00033 0.00000 0.00170 0.00171 2.09846 A17 2.08970 -0.00010 0.00000 -0.00040 -0.00041 2.08929 A18 2.09671 -0.00023 0.00000 -0.00130 -0.00131 2.09540 A19 2.09359 -0.00009 0.00000 -0.00068 -0.00069 2.09290 A20 2.09477 0.00004 0.00000 0.00041 0.00042 2.09519 A21 2.09481 0.00005 0.00000 0.00028 0.00029 2.09510 A22 2.09347 0.00002 0.00000 -0.00055 -0.00055 2.09292 A23 2.09596 0.00001 0.00000 0.00042 0.00042 2.09638 A24 2.09375 -0.00003 0.00000 0.00013 0.00012 2.09388 A25 2.10421 0.00040 0.00000 0.00173 0.00176 2.10597 A26 2.06386 -0.00024 0.00000 -0.00076 -0.00077 2.06308 A27 2.11512 -0.00016 0.00000 -0.00098 -0.00099 2.11412 A28 2.10267 -0.00055 0.00000 -0.00085 -0.00087 2.10180 A29 2.10371 -0.00050 0.00001 -0.00255 -0.00256 2.10115 A30 2.07681 0.00105 0.00000 0.00340 0.00339 2.08020 A31 2.10741 -0.00072 0.00000 -0.00301 -0.00302 2.10439 A32 2.08701 0.00032 0.00000 0.00121 0.00121 2.08822 A33 2.08875 0.00041 0.00000 0.00183 0.00183 2.09057 A34 2.09244 0.00020 0.00000 0.00097 0.00097 2.09341 A35 2.09277 -0.00023 0.00000 -0.00116 -0.00116 2.09162 A36 2.09796 0.00003 0.00000 0.00018 0.00018 2.09814 A37 2.08957 0.00015 0.00000 0.00102 0.00102 2.09058 A38 2.09693 -0.00004 0.00000 -0.00024 -0.00024 2.09669 A39 2.09669 -0.00011 0.00000 -0.00078 -0.00077 2.09591 A40 2.09938 -0.00049 0.00000 -0.00190 -0.00190 2.09748 A41 2.09430 0.00024 0.00000 0.00090 0.00090 2.09520 A42 2.08950 0.00025 0.00000 0.00100 0.00100 2.09049 A43 2.10075 -0.00019 0.00000 -0.00047 -0.00047 2.10028 A44 2.07927 0.00018 0.00000 0.00071 0.00071 2.07997 A45 2.10314 0.00001 0.00000 -0.00021 -0.00021 2.10293 A46 1.85091 0.00391 0.00000 0.01811 0.01810 1.86901 D1 3.08682 0.00102 -0.00034 -0.03736 -0.03767 3.04915 D2 -0.02166 0.00096 0.00010 -0.04433 -0.04421 -0.06587 D3 -1.02223 -0.00291 -0.00036 -0.05368 -0.05408 -1.07631 D4 2.15247 -0.00297 0.00008 -0.06065 -0.06061 2.09186 D5 1.00718 0.00068 -0.00036 -0.03034 -0.03068 0.97650 D6 -2.10130 0.00062 0.00008 -0.03731 -0.03722 -2.13852 D7 -1.77523 0.00107 0.00002 -0.01076 -0.01069 -1.78592 D8 1.36572 0.00118 0.00000 -0.00045 -0.00042 1.36531 D9 2.42979 -0.00159 0.00002 -0.01674 -0.01673 2.41305 D10 -0.71245 -0.00148 0.00000 -0.00643 -0.00646 -0.71890 D11 0.28900 0.00026 0.00005 -0.01737 -0.01734 0.27167 D12 -2.85323 0.00037 0.00003 -0.00705 -0.00706 -2.86029 D13 -3.13347 0.00170 -0.00006 0.05743 0.05754 -3.07593 D14 -0.97037 0.00101 -0.00006 0.05041 0.05033 -0.92004 D15 1.15665 -0.00088 -0.00008 0.04263 0.04240 1.19904 D16 -0.03910 -0.00028 0.00005 0.03608 0.03612 -0.00297 D17 3.11161 0.00029 0.00003 0.06467 0.06471 -3.10686 D18 3.06905 -0.00018 -0.00039 0.04317 0.04276 3.11181 D19 -0.06343 0.00039 -0.00042 0.07176 0.07135 0.00793 D20 -3.12435 0.00045 -0.00004 0.02473 0.02483 -3.09952 D21 0.03661 0.00064 -0.00007 0.04089 0.04089 0.07750 D22 0.00800 -0.00013 -0.00001 -0.00430 -0.00431 0.00368 D23 -3.11423 0.00006 -0.00005 0.01185 0.01174 -3.10249 D24 3.12993 -0.00040 0.00003 -0.02262 -0.02245 3.10748 D25 -0.00757 -0.00039 0.00002 -0.02137 -0.02122 -0.02879 D26 -0.00294 0.00012 0.00001 0.00467 0.00465 0.00171 D27 -3.14044 0.00013 0.00000 0.00592 0.00587 -3.13457 D28 -0.00693 0.00005 0.00001 0.00100 0.00103 -0.00590 D29 -3.14078 0.00002 0.00000 0.00271 0.00271 -3.13807 D30 3.11552 -0.00015 0.00004 -0.01507 -0.01501 3.10051 D31 -0.01833 -0.00018 0.00003 -0.01336 -0.01333 -0.03166 D32 0.00073 0.00004 0.00000 0.00200 0.00197 0.00270 D33 -3.13580 -0.00005 0.00000 -0.00062 -0.00064 -3.13643 D34 3.13455 0.00007 0.00001 0.00028 0.00029 3.13484 D35 -0.00198 -0.00002 0.00001 -0.00233 -0.00232 -0.00430 D36 0.00431 -0.00005 0.00000 -0.00163 -0.00164 0.00267 D37 -3.13817 -0.00008 0.00000 -0.00318 -0.00316 -3.14133 D38 3.14084 0.00004 0.00000 0.00099 0.00097 -3.14137 D39 -0.00164 0.00001 0.00000 -0.00056 -0.00055 -0.00219 D40 -0.00318 -0.00003 0.00000 -0.00173 -0.00170 -0.00488 D41 3.13419 -0.00004 0.00001 -0.00301 -0.00296 3.13123 D42 3.13930 0.00000 0.00000 -0.00018 -0.00018 3.13911 D43 -0.00652 -0.00001 0.00000 -0.00147 -0.00144 -0.00796 D44 -3.14086 -0.00010 -0.00001 0.00168 0.00168 -3.13918 D45 -0.00468 0.00007 -0.00002 0.00860 0.00859 0.00391 D46 0.00137 -0.00020 0.00001 -0.00848 -0.00847 -0.00711 D47 3.13754 -0.00003 0.00000 -0.00155 -0.00156 3.13598 D48 3.13797 0.00002 0.00002 -0.00432 -0.00430 3.13367 D49 0.00423 -0.00006 0.00002 -0.00898 -0.00896 -0.00473 D50 -0.00425 0.00012 -0.00001 0.00584 0.00585 0.00160 D51 -3.13799 0.00004 0.00000 0.00118 0.00119 -3.13680 D52 0.00088 0.00018 0.00000 0.00670 0.00669 0.00757 D53 3.13700 0.00013 0.00000 0.00513 0.00512 -3.14107 D54 -3.13529 0.00001 0.00000 -0.00023 -0.00023 -3.13552 D55 0.00083 -0.00005 0.00000 -0.00180 -0.00180 -0.00097 D56 -0.00027 -0.00007 0.00000 -0.00219 -0.00219 -0.00247 D57 3.13948 -0.00007 0.00000 -0.00223 -0.00223 3.13725 D58 -3.13637 -0.00002 0.00000 -0.00061 -0.00061 -3.13698 D59 0.00338 -0.00002 0.00000 -0.00065 -0.00065 0.00273 D60 -0.00261 -0.00001 0.00000 -0.00040 -0.00040 -0.00301 D61 -3.13957 0.00000 0.00000 0.00078 0.00078 -3.13880 D62 3.14082 -0.00001 0.00000 -0.00035 -0.00036 3.14046 D63 0.00386 0.00001 0.00000 0.00082 0.00082 0.00467 D64 0.00491 -0.00002 0.00000 -0.00148 -0.00147 0.00344 D65 3.13854 0.00007 0.00000 0.00326 0.00326 -3.14139 D66 -3.14130 -0.00003 0.00001 -0.00265 -0.00264 3.13924 D67 -0.00767 0.00005 0.00000 0.00209 0.00209 -0.00559 Item Value Threshold Converged? Maximum Force 0.005983 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.224788 0.001800 NO RMS Displacement 0.055092 0.001200 NO Predicted change in Energy=-5.569753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008729 -0.074636 -0.035055 2 6 0 0.039634 0.053367 1.511974 3 6 0 1.361831 0.066011 2.216824 4 6 0 2.598435 -0.035395 1.560708 5 6 0 3.783186 -0.066062 2.295592 6 6 0 3.748202 0.010988 3.689149 7 6 0 2.521459 0.116002 4.350917 8 6 0 1.338556 0.140255 3.619543 9 1 0 0.374919 0.211634 4.113476 10 1 0 2.490464 0.176431 5.435479 11 1 0 4.673851 -0.008350 4.258713 12 1 0 4.735853 -0.141419 1.778421 13 1 0 2.640899 -0.057287 0.479256 14 8 0 -1.003302 0.113940 2.138875 15 6 0 -1.395815 -0.200688 -0.583371 16 6 0 -1.890630 -1.445580 -0.983265 17 6 0 -3.184753 -1.564953 -1.492165 18 6 0 -3.992747 -0.433521 -1.613354 19 6 0 -3.502369 0.814739 -1.221214 20 6 0 -2.212167 0.930590 -0.707232 21 1 0 -1.825944 1.898307 -0.400694 22 1 0 -4.128871 1.698336 -1.311293 23 1 0 -4.999465 -0.522344 -2.012994 24 1 0 -3.557480 -2.538564 -1.798998 25 1 0 -1.260760 -2.328825 -0.895203 26 8 0 0.698175 1.080520 -0.528266 27 1 0 0.640307 1.055198 -1.497625 28 1 0 0.563225 -0.994498 -0.289865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552623 0.000000 3 C 2.630899 1.498392 0.000000 4 C 3.042134 2.560804 1.403554 0.000000 5 C 4.436048 3.826553 2.426234 1.394500 0.000000 6 C 5.278322 4.300623 2.804556 2.419582 1.396124 7 C 5.058351 3.771337 2.429319 2.795374 2.418566 8 C 3.894959 2.477216 1.404875 2.420114 2.787764 9 H 4.174489 2.627790 2.143010 3.394359 3.872739 10 H 6.012386 4.627700 3.412586 3.882059 3.404236 11 H 6.340678 5.387425 3.891570 3.404014 2.156492 12 H 5.063483 4.707803 3.408702 2.151091 1.086608 13 H 2.682002 2.800951 2.161102 1.082507 2.145688 14 O 2.405356 1.218356 2.366903 3.650903 4.792435 15 C 1.513038 2.552553 3.939141 4.536345 5.926939 16 C 2.527084 3.492703 4.806660 5.349031 6.696728 17 C 3.813468 4.694729 6.089997 6.716014 8.071305 18 C 4.316438 5.124922 6.602371 7.326449 8.710914 19 C 3.811269 4.538258 6.003427 6.758819 8.137755 20 C 2.528770 3.281006 4.697985 5.405421 6.778977 21 H 2.718864 3.246919 4.513383 5.211664 6.526182 22 H 4.678883 5.296527 6.727548 7.517371 8.872619 23 H 5.403212 6.176517 7.661828 8.410503 9.793216 24 H 4.679773 5.533522 6.863691 7.446393 8.761525 25 H 2.726320 3.627721 4.722069 5.117100 6.382998 26 O 1.432822 2.377246 3.000865 3.036456 4.336603 27 H 1.953081 3.228336 3.911038 3.791709 5.052070 28 H 1.103875 2.149137 2.836537 2.913174 4.232580 6 7 8 9 10 6 C 0.000000 7 C 1.397806 0.000000 8 C 2.414114 1.390955 0.000000 9 H 3.405782 2.161749 1.085201 0.000000 10 H 2.158459 1.086686 2.150773 2.494887 0.000000 11 H 1.087016 2.157951 3.399237 4.307006 2.487188 12 H 2.156285 3.404047 3.874364 4.959322 4.303124 13 H 3.396203 3.877377 3.405367 4.291217 4.964011 14 O 4.999074 4.161380 2.770807 2.409998 4.803947 15 C 6.690302 6.308132 5.025685 5.036455 7.174394 16 C 7.466557 7.096378 5.841948 5.818578 7.938840 17 C 8.797469 8.338350 7.035454 6.873917 9.123199 18 C 9.393424 8.849259 7.492344 7.231135 9.596359 19 C 8.793660 8.235496 6.879129 6.622388 8.979590 20 C 7.463232 6.975360 5.652720 5.518074 7.772798 21 H 7.166582 6.682390 5.409909 5.297773 7.460372 22 H 9.481552 8.876446 7.525525 7.205729 9.573438 23 H 10.455647 9.872748 8.505000 8.182687 10.586174 24 H 9.486462 9.045534 7.778678 7.614769 9.812567 25 H 7.181971 6.914054 5.765044 5.849466 7.773386 26 O 5.313488 5.297272 4.300989 4.733416 6.292530 27 H 6.136123 6.215003 5.245005 5.680360 7.229332 28 H 5.194962 5.157980 4.143944 4.569423 6.153445 11 12 13 14 15 11 H 0.000000 12 H 2.484633 0.000000 13 H 4.291804 2.466524 0.000000 14 O 6.061249 5.756130 4.007974 0.000000 15 C 7.766828 6.571067 4.176697 2.768335 0.000000 16 C 8.522698 7.296439 4.959948 3.601001 1.398039 17 C 9.861707 8.686724 6.332280 4.556518 2.426401 18 C 10.477206 9.368987 6.966048 4.828634 2.803414 19 C 9.877127 8.819317 6.433644 4.245780 2.423945 20 C 8.541631 7.456719 5.092730 3.198217 1.400558 21 H 8.221481 7.208759 4.954932 3.210937 2.150387 22 H 10.555835 9.566314 7.219284 4.917636 3.406723 23 H 11.539998 10.454490 8.050016 5.797602 3.890190 24 H 10.528658 9.344710 7.054578 5.391330 3.408256 25 H 8.195551 6.920432 4.719318 3.903718 2.155097 26 O 6.317184 4.807992 2.466553 3.308012 2.455468 27 H 7.108870 5.379393 3.024574 4.100188 2.561035 28 H 6.209613 4.734594 2.405544 3.095387 2.134037 16 17 18 19 20 16 C 0.000000 17 C 1.395701 0.000000 18 C 2.416644 1.395592 0.000000 19 C 2.786281 2.416036 1.397283 0.000000 20 C 2.413662 2.791018 2.419158 1.393636 0.000000 21 H 3.394871 3.877091 3.406318 2.158187 1.086098 22 H 3.873181 3.401930 2.157449 1.086905 2.151297 23 H 3.402582 2.156729 1.086777 2.157778 3.403684 24 H 2.153700 1.086734 2.157574 3.403162 3.877738 25 H 1.088399 2.154440 3.401715 3.874673 3.400632 26 O 3.645561 4.796327 5.047225 4.265605 2.919691 27 H 3.595010 4.636410 4.867737 4.158844 2.962575 28 H 2.589533 3.977220 4.777363 4.546405 3.403374 21 22 23 24 25 21 H 0.000000 22 H 2.484482 0.000000 23 H 4.304683 2.486310 0.000000 24 H 4.963798 4.302983 2.488024 0.000000 25 H 4.293322 4.961574 4.300087 2.477046 0.000000 26 O 2.656356 4.929016 6.102188 5.729147 3.949139 27 H 2.827805 4.815953 5.878884 5.534199 3.927922 28 H 3.753496 5.505491 5.842570 4.652078 2.339612 26 27 28 26 O 0.000000 27 H 0.971414 0.000000 28 H 2.093023 2.380310 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 0.489942 -0.752989 -0.056623 2 6 0 -0.477236 0.455589 0.063981 3 6 0 -1.954936 0.217365 -0.005517 4 6 0 -2.535306 -1.048742 -0.179034 5 6 0 -3.919810 -1.178544 -0.283582 6 6 0 -4.739210 -0.050610 -0.209339 7 6 0 -4.170277 1.213914 -0.032835 8 6 0 -2.789044 1.345611 0.065187 9 1 0 -2.325901 2.318682 0.192833 10 1 0 -4.805019 2.094011 0.025635 11 1 0 -5.818372 -0.155846 -0.286394 12 1 0 -4.359974 -2.163351 -0.414458 13 1 0 -1.913486 -1.934592 -0.199740 14 8 0 -0.031015 1.582794 0.185166 15 6 0 1.944016 -0.336564 -0.095898 16 6 0 2.641480 -0.313905 -1.307320 17 6 0 3.983635 0.066952 -1.346719 18 6 0 4.642303 0.420502 -0.168229 19 6 0 3.952888 0.394236 1.046849 20 6 0 2.610949 0.019912 1.082952 21 1 0 2.070136 -0.002094 2.024570 22 1 0 4.460937 0.671252 1.966909 23 1 0 5.688458 0.713648 -0.194833 24 1 0 4.514199 0.080769 -2.295034 25 1 0 2.131958 -0.594574 -2.227224 26 8 0 0.182812 -1.601213 1.056554 27 1 0 0.816684 -2.337088 1.038089 28 1 0 0.249635 -1.259835 -1.007359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582001 0.2511650 0.2412594 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.3862879849 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.014869 -0.001714 -0.000399 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.146813399 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0095 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 0.000539154 -0.000743253 0.001046397 2 6 -0.000128344 0.001247058 -0.000106344 3 6 -0.000322911 -0.001002270 0.000104640 4 6 -0.000029409 0.000439649 0.000064566 5 6 0.000126885 0.000438494 0.000089883 6 6 0.000138941 -0.000156878 -0.000153089 7 6 -0.000151327 0.000066758 -0.000072423 8 6 -0.000079969 -0.000036390 0.000710183 9 1 0.000130739 0.000065925 -0.000111906 10 1 -0.000043464 0.000005934 -0.000025630 11 1 -0.000003225 -0.000100546 -0.000095122 12 1 0.000002109 -0.000019160 -0.000016793 13 1 -0.000590667 -0.000065276 -0.001196781 14 8 -0.000656894 -0.000074687 0.000293886 15 6 0.000799965 0.000853233 -0.000656682 16 6 -0.000017120 -0.000000211 0.000091093 17 6 -0.000257103 0.000117429 -0.000075100 18 6 0.000060004 -0.000198116 -0.000001100 19 6 0.000036790 0.000002992 0.000043455 20 6 -0.000087084 0.000207864 0.000151583 21 1 -0.000074208 -0.000228028 -0.000004103 22 1 0.000007163 -0.000033470 -0.000048436 23 1 -0.000017431 -0.000053270 -0.000026198 24 1 -0.000056984 -0.000001431 -0.000052955 25 1 -0.000016020 0.000092696 -0.000035371 26 8 0.000433989 -0.001325667 -0.000099332 27 1 -0.000590613 -0.000005260 0.000365390 28 1 0.000847036 0.000505878 -0.000183711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325667 RMS 0.000401961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004008700 RMS 0.000602311 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.39D-04 DEPred=-5.57D-04 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.2426D-01 5.9913D-01 Trust test= 7.88D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00489 0.00652 0.01134 0.01518 Eigenvalues --- 0.01679 0.01968 0.02066 0.02110 0.02113 Eigenvalues --- 0.02125 0.02130 0.02134 0.02138 0.02139 Eigenvalues --- 0.02144 0.02146 0.02148 0.02149 0.02150 Eigenvalues --- 0.02156 0.02170 0.03859 0.05779 0.06441 Eigenvalues --- 0.08587 0.15709 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16455 0.19502 0.20368 0.21994 Eigenvalues --- 0.22000 0.22002 0.22012 0.23401 0.23529 Eigenvalues --- 0.24671 0.24998 0.25016 0.27294 0.31018 Eigenvalues --- 0.31377 0.33380 0.34664 0.35023 0.35172 Eigenvalues --- 0.35173 0.35184 0.35204 0.35216 0.35236 Eigenvalues --- 0.35382 0.35420 0.37994 0.41270 0.41746 Eigenvalues --- 0.41934 0.41998 0.43411 0.45181 0.45546 Eigenvalues --- 0.45931 0.46129 0.46248 0.46424 0.46610 Eigenvalues --- 0.46942 0.53404 0.96160 RFO step: Lambda=-2.65448296D-04 EMin= 3.10518203D-03 Quartic linear search produced a step of -0.13829. Iteration 1 RMS(Cart)= 0.05288172 RMS(Int)= 0.00063705 Iteration 2 RMS(Cart)= 0.00141604 RMS(Int)= 0.00002095 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93403 -0.00048 -0.00166 0.00461 0.00295 2.93698 R2 2.85923 -0.00019 0.00150 -0.00620 -0.00469 2.85453 R3 2.70764 -0.00124 -0.00053 -0.00072 -0.00125 2.70639 R4 2.08602 0.00005 -0.00039 0.00151 0.00112 2.08714 R5 2.83155 -0.00106 -0.00005 -0.00238 -0.00243 2.82912 R6 2.30236 0.00071 -0.00036 0.00188 0.00153 2.30389 R7 2.65233 -0.00025 -0.00021 0.00038 0.00016 2.65249 R8 2.65483 0.00021 -0.00008 0.00070 0.00062 2.65545 R9 2.63522 -0.00008 -0.00004 0.00002 -0.00002 2.63520 R10 2.04564 0.00117 0.00041 0.00147 0.00189 2.04753 R11 2.63829 0.00004 -0.00002 0.00008 0.00007 2.63836 R12 2.05339 0.00001 -0.00003 0.00011 0.00009 2.05348 R13 2.64147 0.00051 0.00007 0.00077 0.00084 2.64231 R14 2.05416 -0.00005 -0.00003 -0.00004 -0.00006 2.05410 R15 2.62852 -0.00001 -0.00004 0.00015 0.00011 2.62864 R16 2.05354 -0.00002 0.00000 -0.00005 -0.00005 2.05348 R17 2.05073 -0.00016 -0.00001 -0.00035 -0.00037 2.05037 R18 2.64191 0.00011 0.00031 -0.00093 -0.00062 2.64129 R19 2.64667 0.00007 0.00005 -0.00010 -0.00004 2.64663 R20 2.63749 0.00020 0.00012 -0.00006 0.00006 2.63756 R21 2.05678 -0.00009 0.00001 -0.00025 -0.00025 2.05653 R22 2.63729 -0.00028 -0.00013 -0.00008 -0.00021 2.63708 R23 2.05363 0.00004 0.00004 -0.00006 -0.00002 2.05361 R24 2.64048 0.00007 0.00002 0.00004 0.00006 2.64054 R25 2.05371 0.00003 0.00001 0.00004 0.00005 2.05376 R26 2.63359 0.00008 0.00006 -0.00008 -0.00002 2.63357 R27 2.05395 -0.00003 0.00001 -0.00010 -0.00009 2.05386 R28 2.05243 -0.00023 -0.00017 0.00002 -0.00015 2.05227 R29 1.83571 -0.00033 -0.00040 0.00092 0.00052 1.83623 A1 1.96756 0.00080 0.00093 0.00184 0.00278 1.97033 A2 1.84101 -0.00008 -0.00277 0.01019 0.00744 1.84845 A3 1.86367 -0.00009 0.00015 0.00255 0.00270 1.86637 A4 1.97045 -0.00059 0.00291 -0.01579 -0.01290 1.95755 A5 1.88938 0.00043 0.00027 0.00440 0.00463 1.89401 A6 1.92907 -0.00049 -0.00174 -0.00237 -0.00412 1.92494 A7 2.07941 -0.00401 -0.00246 -0.00546 -0.00806 2.07135 A8 2.09411 0.00189 0.00108 0.00286 0.00380 2.09791 A9 2.10935 0.00212 0.00136 0.00193 0.00315 2.11250 A10 2.16149 -0.00303 -0.00133 -0.00553 -0.00684 2.15465 A11 2.04374 0.00234 0.00122 0.00380 0.00503 2.04877 A12 2.07735 0.00070 0.00019 0.00173 0.00192 2.07927 A13 2.09875 -0.00012 0.00012 -0.00091 -0.00080 2.09796 A14 2.09790 -0.00059 0.00059 -0.00520 -0.00460 2.09330 A15 2.08599 0.00071 -0.00065 0.00590 0.00525 2.09124 A16 2.09846 -0.00021 -0.00024 -0.00006 -0.00030 2.09816 A17 2.08929 0.00009 0.00006 0.00019 0.00024 2.08953 A18 2.09540 0.00012 0.00018 -0.00010 0.00008 2.09549 A19 2.09290 0.00020 0.00010 0.00052 0.00061 2.09351 A20 2.09519 -0.00019 -0.00006 -0.00071 -0.00077 2.09442 A21 2.09510 -0.00001 -0.00004 0.00019 0.00015 2.09525 A22 2.09292 0.00008 0.00008 0.00025 0.00032 2.09325 A23 2.09638 0.00001 -0.00006 0.00020 0.00014 2.09652 A24 2.09388 -0.00009 -0.00002 -0.00045 -0.00046 2.09342 A25 2.10597 -0.00064 -0.00024 -0.00150 -0.00175 2.10421 A26 2.06308 0.00028 0.00011 0.00054 0.00065 2.06374 A27 2.11412 0.00036 0.00014 0.00096 0.00110 2.11522 A28 2.10180 0.00003 0.00012 -0.00051 -0.00039 2.10141 A29 2.10115 0.00017 0.00035 -0.00058 -0.00022 2.10092 A30 2.08020 -0.00020 -0.00047 0.00107 0.00060 2.08080 A31 2.10439 0.00014 0.00042 -0.00096 -0.00054 2.10385 A32 2.08822 -0.00010 -0.00017 0.00019 0.00003 2.08825 A33 2.09057 -0.00004 -0.00025 0.00077 0.00052 2.09109 A34 2.09341 -0.00002 -0.00013 0.00036 0.00023 2.09364 A35 2.09162 0.00007 0.00016 -0.00017 -0.00001 2.09160 A36 2.09814 -0.00006 -0.00002 -0.00020 -0.00023 2.09791 A37 2.09058 -0.00003 -0.00014 0.00030 0.00016 2.09075 A38 2.09669 -0.00004 0.00003 -0.00031 -0.00028 2.09641 A39 2.09591 0.00007 0.00011 0.00001 0.00011 2.09603 A40 2.09748 0.00009 0.00026 -0.00061 -0.00034 2.09714 A41 2.09520 -0.00008 -0.00012 0.00012 -0.00001 2.09519 A42 2.09049 -0.00001 -0.00014 0.00049 0.00035 2.09084 A43 2.10028 0.00002 0.00007 -0.00019 -0.00012 2.10016 A44 2.07997 -0.00004 -0.00010 0.00014 0.00004 2.08002 A45 2.10293 0.00003 0.00003 0.00005 0.00008 2.10301 A46 1.86901 -0.00062 -0.00250 0.00625 0.00375 1.87276 D1 3.04915 0.00053 0.00521 0.02374 0.02894 3.07810 D2 -0.06587 0.00068 0.00611 0.05280 0.05891 -0.00696 D3 -1.07631 0.00024 0.00748 0.01222 0.01970 -1.05661 D4 2.09186 0.00038 0.00838 0.04128 0.04966 2.14152 D5 0.97650 -0.00040 0.00424 0.01565 0.01989 0.99639 D6 -2.13852 -0.00025 0.00515 0.04470 0.04985 -2.08867 D7 -1.78592 -0.00025 0.00148 -0.01440 -0.01294 -1.79886 D8 1.36531 -0.00028 0.00006 -0.01196 -0.01191 1.35339 D9 2.41305 -0.00031 0.00231 -0.01765 -0.01533 2.39772 D10 -0.71890 -0.00034 0.00089 -0.01520 -0.01430 -0.73321 D11 0.27167 0.00040 0.00240 -0.00730 -0.00489 0.26678 D12 -2.86029 0.00037 0.00098 -0.00485 -0.00386 -2.86415 D13 -3.07593 -0.00003 -0.00796 0.04504 0.03707 -3.03887 D14 -0.92004 0.00057 -0.00696 0.04471 0.03771 -0.88232 D15 1.19904 0.00035 -0.00586 0.03767 0.03186 1.23090 D16 -0.00297 0.00057 -0.00500 0.07296 0.06796 0.06499 D17 -3.10686 0.00029 -0.00895 0.07324 0.06428 -3.04257 D18 3.11181 0.00042 -0.00591 0.04366 0.03775 -3.13363 D19 0.00793 0.00014 -0.00987 0.04393 0.03407 0.04200 D20 -3.09952 -0.00025 -0.00343 0.00135 -0.00209 -3.10161 D21 0.07750 -0.00024 -0.00565 0.00823 0.00257 0.08007 D22 0.00368 0.00006 0.00060 0.00111 0.00171 0.00540 D23 -3.10249 0.00007 -0.00162 0.00799 0.00637 -3.09612 D24 3.10748 0.00005 0.00310 -0.00425 -0.00116 3.10633 D25 -0.02879 0.00006 0.00293 -0.00383 -0.00090 -0.02969 D26 0.00171 -0.00012 -0.00064 -0.00382 -0.00447 -0.00276 D27 -3.13457 -0.00012 -0.00081 -0.00340 -0.00421 -3.13878 D28 -0.00590 0.00007 -0.00014 0.00330 0.00316 -0.00274 D29 -3.13807 -0.00002 -0.00038 -0.00038 -0.00075 -3.13882 D30 3.10051 0.00003 0.00208 -0.00376 -0.00169 3.09882 D31 -0.03166 -0.00006 0.00184 -0.00744 -0.00560 -0.03726 D32 0.00270 -0.00014 -0.00027 -0.00504 -0.00531 -0.00261 D33 -3.13643 -0.00010 0.00009 -0.00443 -0.00434 -3.14078 D34 3.13484 -0.00005 -0.00004 -0.00135 -0.00139 3.13345 D35 -0.00430 0.00000 0.00032 -0.00074 -0.00042 -0.00472 D36 0.00267 0.00008 0.00023 0.00234 0.00257 0.00524 D37 -3.14133 0.00008 0.00044 0.00225 0.00269 -3.13864 D38 -3.14137 0.00004 -0.00013 0.00173 0.00160 -3.13978 D39 -0.00219 0.00004 0.00008 0.00164 0.00171 -0.00048 D40 -0.00488 0.00005 0.00023 0.00211 0.00234 -0.00254 D41 3.13123 0.00005 0.00041 0.00167 0.00208 3.13331 D42 3.13911 0.00005 0.00003 0.00220 0.00223 3.14134 D43 -0.00796 0.00005 0.00020 0.00176 0.00196 -0.00600 D44 -3.13918 0.00001 -0.00023 0.00035 0.00012 -3.13906 D45 0.00391 -0.00003 -0.00119 0.00191 0.00072 0.00463 D46 -0.00711 0.00005 0.00117 -0.00208 -0.00090 -0.00801 D47 3.13598 0.00000 0.00022 -0.00052 -0.00030 3.13568 D48 3.13367 -0.00002 0.00059 -0.00180 -0.00120 3.13247 D49 -0.00473 -0.00001 0.00124 -0.00352 -0.00228 -0.00700 D50 0.00160 -0.00005 -0.00081 0.00063 -0.00018 0.00141 D51 -3.13680 -0.00004 -0.00016 -0.00109 -0.00126 -3.13806 D52 0.00757 -0.00002 -0.00093 0.00257 0.00164 0.00922 D53 -3.14107 -0.00004 -0.00071 0.00099 0.00028 -3.14079 D54 -3.13552 0.00003 0.00003 0.00101 0.00104 -3.13447 D55 -0.00097 0.00001 0.00025 -0.00057 -0.00032 -0.00129 D56 -0.00247 -0.00001 0.00030 -0.00159 -0.00129 -0.00375 D57 3.13725 -0.00001 0.00031 -0.00176 -0.00145 3.13579 D58 -3.13698 0.00001 0.00008 -0.00001 0.00008 -3.13691 D59 0.00273 0.00000 0.00009 -0.00018 -0.00009 0.00264 D60 -0.00301 0.00001 0.00006 0.00015 0.00021 -0.00280 D61 -3.13880 -0.00001 -0.00011 -0.00002 -0.00012 -3.13892 D62 3.14046 0.00001 0.00005 0.00032 0.00037 3.14084 D63 0.00467 -0.00001 -0.00011 0.00016 0.00004 0.00472 D64 0.00344 0.00002 0.00020 0.00033 0.00053 0.00397 D65 -3.14139 0.00001 -0.00045 0.00207 0.00162 -3.13977 D66 3.13924 0.00004 0.00036 0.00049 0.00086 3.14010 D67 -0.00559 0.00003 -0.00029 0.00224 0.00195 -0.00364 Item Value Threshold Converged? Maximum Force 0.004009 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.239923 0.001800 NO RMS Displacement 0.053001 0.001200 NO Predicted change in Energy=-1.503359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005313 -0.121737 -0.014932 2 6 0 0.028350 0.043001 1.530324 3 6 0 1.351473 0.070991 2.230249 4 6 0 2.583226 0.031791 1.558350 5 6 0 3.776006 0.013283 2.280524 6 6 0 3.752745 0.036926 3.676290 7 6 0 2.530224 0.082467 4.353394 8 6 0 1.339089 0.097820 3.635142 9 1 0 0.378936 0.125320 4.139713 10 1 0 2.508925 0.103733 5.439634 11 1 0 4.684614 0.023154 4.235721 12 1 0 4.725234 -0.014457 1.752305 13 1 0 2.609352 0.053452 0.475375 14 8 0 -1.015883 0.087426 2.157992 15 6 0 -1.394276 -0.220835 -0.574491 16 6 0 -1.914303 -1.458322 -0.964091 17 6 0 -3.206027 -1.552820 -1.484278 18 6 0 -3.984801 -0.403913 -1.628836 19 6 0 -3.468589 0.837235 -1.247310 20 6 0 -2.181445 0.928271 -0.720842 21 1 0 -1.775430 1.889866 -0.420975 22 1 0 -4.072441 1.734375 -1.355773 23 1 0 -4.988956 -0.473803 -2.038623 24 1 0 -3.599221 -2.520909 -1.782901 25 1 0 -1.306617 -2.354935 -0.858588 26 8 0 0.718727 1.003454 -0.540348 27 1 0 0.636312 0.971665 -1.508014 28 1 0 0.542886 -1.058304 -0.246676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554183 0.000000 3 C 2.624905 1.497108 0.000000 4 C 3.023975 2.555055 1.403639 0.000000 5 C 4.416501 3.822121 2.425741 1.394490 0.000000 6 C 5.262466 4.298410 2.803267 2.419395 1.396161 7 C 5.049668 3.772354 2.428442 2.796006 2.419411 8 C 3.892327 2.480182 1.405204 2.421839 2.789391 9 H 4.178721 2.634122 2.143556 3.395744 3.874174 10 H 6.005931 4.630297 3.411880 3.882662 3.404946 11 H 6.323361 5.385198 3.890249 3.403560 2.156029 12 H 5.041061 4.702478 3.408519 2.151269 1.086655 13 H 2.655581 2.788296 2.159201 1.083506 2.149711 14 O 2.410018 1.219165 2.368515 3.649144 4.794029 15 C 1.510554 2.554157 3.935843 4.520326 5.910815 16 C 2.524339 3.499996 4.817458 5.367580 6.713626 17 C 3.810470 4.700603 6.099613 6.729341 8.085494 18 C 4.313388 5.126929 6.602566 7.313478 8.699843 19 C 3.808724 4.535928 5.992791 6.718998 8.099918 20 C 2.526408 3.276376 4.682453 5.357283 6.733248 21 H 2.717068 3.236062 4.484954 5.134983 6.452759 22 H 4.676653 5.292144 6.711575 7.462494 8.819464 23 H 5.400185 6.178821 7.662970 8.398320 9.783499 24 H 4.677008 5.541693 6.879875 7.476823 8.793607 25 H 2.723984 3.638561 4.742517 5.164197 6.426160 26 O 1.432158 2.384695 2.990997 2.970693 4.276063 27 H 1.955244 3.234738 3.911173 3.751856 5.012903 28 H 1.104467 2.152985 2.839767 2.934180 4.241239 6 7 8 9 10 6 C 0.000000 7 C 1.398250 0.000000 8 C 2.414775 1.391015 0.000000 9 H 3.406635 2.162299 1.085008 0.000000 10 H 2.158920 1.086657 2.150521 2.495419 0.000000 11 H 1.086982 2.158416 3.399824 4.307960 2.487875 12 H 2.156408 3.404869 3.876037 4.960803 4.303765 13 H 3.399041 3.878935 3.405828 4.290372 4.965530 14 O 5.004757 4.170693 2.779923 2.423669 4.815985 15 C 6.680375 6.306960 5.029298 5.048547 7.177048 16 C 7.475584 7.099542 5.844577 5.815125 7.938052 17 C 8.808137 8.346086 7.042099 6.877310 9.129371 18 C 9.391929 8.858283 7.503666 7.252478 9.611943 19 C 8.776674 8.241561 6.891941 6.658100 8.999107 20 C 7.439347 6.975892 5.662014 5.552051 7.786584 21 H 7.126127 6.678319 5.418832 5.343668 7.476142 22 H 9.457089 8.883612 7.541366 7.252874 9.599527 23 H 10.456502 9.884603 8.518364 8.206403 10.605475 24 H 9.507718 9.055483 7.784590 7.609574 9.816476 25 H 7.203004 6.915709 5.762757 5.828873 7.763440 26 O 5.283889 5.298910 4.317377 4.773840 6.306702 27 H 6.120695 6.223638 5.263986 5.716586 7.247744 28 H 5.185788 5.139214 4.127841 4.546235 6.127786 11 12 13 14 15 11 H 0.000000 12 H 2.484033 0.000000 13 H 4.295094 2.472270 0.000000 14 O 6.067680 5.756334 3.996834 0.000000 15 C 7.755679 6.550189 4.148070 2.775729 0.000000 16 C 8.531033 7.317583 4.982066 3.597763 1.397709 17 C 9.872401 8.703272 6.343421 4.555576 2.425766 18 C 10.475407 9.351390 6.936839 4.836936 2.802852 19 C 9.859061 8.767087 6.365794 4.263105 2.423835 20 C 8.516426 7.396446 5.014776 3.217645 1.400536 21 H 8.179339 7.113946 4.837579 3.236784 2.150327 22 H 10.529914 9.493032 7.129163 4.939791 3.406731 23 H 11.540897 10.437798 8.020752 5.806192 3.889653 24 H 10.550733 9.384910 7.090382 5.385879 3.407694 25 H 8.215968 6.976949 4.786919 3.892224 2.154710 26 O 6.284909 4.726997 2.347053 3.336018 2.442300 27 H 7.090762 5.321785 2.944458 4.117186 2.533142 28 H 6.198011 4.751587 2.455126 3.086241 2.135746 16 17 18 19 20 16 C 0.000000 17 C 1.395735 0.000000 18 C 2.416738 1.395483 0.000000 19 C 2.786682 2.416083 1.397313 0.000000 20 C 2.413786 2.790774 2.418938 1.393628 0.000000 21 H 3.394793 3.876766 3.406122 2.158160 1.086017 22 H 3.873536 3.401888 2.157433 1.086858 2.151466 23 H 3.402556 2.156482 1.086802 2.157895 3.403598 24 H 2.153715 1.086726 2.157332 3.403095 3.877487 25 H 1.088269 2.154678 3.401829 3.874943 3.400550 26 O 3.629428 4.777995 5.028783 4.249829 2.906755 27 H 3.564593 4.597517 4.823017 4.115368 2.925966 28 H 2.590845 3.978763 4.778968 4.548216 3.404892 21 22 23 24 25 21 H 0.000000 22 H 2.484811 0.000000 23 H 4.304703 2.486429 0.000000 24 H 4.963466 4.302769 2.487449 0.000000 25 H 4.292974 4.961797 4.300089 2.477486 0.000000 26 O 2.649678 4.914718 6.083154 5.710495 3.934726 27 H 2.800222 4.772553 5.832201 5.496670 3.906788 28 H 3.754553 5.507303 5.844141 4.653627 2.340160 26 27 28 26 O 0.000000 27 H 0.971689 0.000000 28 H 2.089978 2.391751 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 0.484909 -0.727421 -0.137831 2 6 0 -0.478717 0.472074 0.081536 3 6 0 -1.954505 0.230193 0.011709 4 6 0 -2.522642 -1.040744 -0.167574 5 6 0 -3.906067 -1.182572 -0.270640 6 6 0 -4.735004 -0.061820 -0.192894 7 6 0 -4.177677 1.207153 -0.007972 8 6 0 -2.797771 1.351380 0.091947 9 1 0 -2.343124 2.327107 0.227943 10 1 0 -4.820399 2.081040 0.055684 11 1 0 -5.812956 -0.176476 -0.272910 12 1 0 -4.337696 -2.170496 -0.406734 13 1 0 -1.887957 -1.918644 -0.188850 14 8 0 -0.032850 1.594680 0.246826 15 6 0 1.939974 -0.321922 -0.126363 16 6 0 2.653073 -0.211970 -1.323439 17 6 0 3.998430 0.159558 -1.316017 18 6 0 4.644468 0.413781 -0.105489 19 6 0 3.939103 0.299393 1.095286 20 6 0 2.593751 -0.064093 1.085082 21 1 0 2.039849 -0.152973 2.014989 22 1 0 4.437509 0.498852 2.040309 23 1 0 5.693409 0.697995 -0.096367 24 1 0 4.541740 0.242277 -2.253538 25 1 0 2.153390 -0.416131 -2.268408 26 8 0 0.178889 -1.670845 0.895310 27 1 0 0.832579 -2.387272 0.835308 28 1 0 0.247395 -1.153891 -1.128566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6663921 0.2518172 0.2411780 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.9635813063 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999626 -0.027334 0.000645 -0.000434 Ang= -3.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.146895365 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0095 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 -0.000129024 0.000952645 0.000087707 2 6 -0.000195381 -0.001493414 0.000258619 3 6 0.000003158 -0.000110061 0.000094291 4 6 0.000581842 0.000241282 -0.000245839 5 6 0.000007766 0.000015687 0.000266471 6 6 0.000019464 0.000022440 -0.000143700 7 6 -0.000135319 0.000005379 -0.000103142 8 6 0.000104153 0.000050312 0.000134221 9 1 -0.000020350 0.000030905 0.000019195 10 1 0.000016425 -0.000040647 0.000008188 11 1 -0.000017700 -0.000016173 0.000016594 12 1 0.000001376 0.000055182 0.000009398 13 1 -0.000179343 -0.000294508 -0.000022003 14 8 0.000395169 0.000586564 -0.001034626 15 6 -0.000253145 -0.000465163 -0.000327606 16 6 -0.000541885 -0.000078837 0.000041875 17 6 -0.000148910 0.000006972 -0.000275423 18 6 -0.000061914 -0.000200161 -0.000005987 19 6 0.000126103 0.000000547 0.000031804 20 6 -0.000359097 0.000196059 0.000143846 21 1 -0.000093633 -0.000127360 -0.000026853 22 1 0.000009712 -0.000004709 -0.000014866 23 1 -0.000015216 -0.000036150 0.000020094 24 1 -0.000067323 -0.000011244 -0.000054257 25 1 -0.000026636 0.000063066 0.000008209 26 8 0.001382691 0.000602763 -0.000396282 27 1 -0.000725249 -0.000442666 0.000776541 28 1 0.000322266 0.000491289 0.000733530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493414 RMS 0.000366995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001538592 RMS 0.000289842 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -8.20D-05 DEPred=-1.50D-04 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 7.1352D-01 4.9103D-01 Trust test= 5.45D-01 RLast= 1.64D-01 DXMaxT set to 4.91D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00298 0.00571 0.00746 0.01107 0.01520 Eigenvalues --- 0.01675 0.02000 0.02073 0.02106 0.02117 Eigenvalues --- 0.02126 0.02130 0.02134 0.02136 0.02139 Eigenvalues --- 0.02146 0.02147 0.02148 0.02150 0.02152 Eigenvalues --- 0.02159 0.02168 0.03680 0.05955 0.06417 Eigenvalues --- 0.08829 0.15381 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16472 0.18977 0.20123 0.21997 Eigenvalues --- 0.22000 0.22010 0.22034 0.23397 0.23705 Eigenvalues --- 0.24784 0.25002 0.25238 0.28029 0.30997 Eigenvalues --- 0.33174 0.34021 0.34783 0.35030 0.35172 Eigenvalues --- 0.35173 0.35190 0.35204 0.35216 0.35236 Eigenvalues --- 0.35383 0.35462 0.37623 0.41215 0.41771 Eigenvalues --- 0.41995 0.42301 0.43252 0.45219 0.45511 Eigenvalues --- 0.45932 0.46198 0.46249 0.46401 0.46613 Eigenvalues --- 0.46932 0.53665 0.96774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.86150488D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72099 0.27901 Iteration 1 RMS(Cart)= 0.03388295 RMS(Int)= 0.00027720 Iteration 2 RMS(Cart)= 0.00050054 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93698 -0.00082 -0.00082 -0.00048 -0.00130 2.93568 R2 2.85453 0.00154 0.00131 0.00107 0.00237 2.85691 R3 2.70639 0.00031 0.00035 -0.00058 -0.00023 2.70616 R4 2.08714 -0.00041 -0.00031 -0.00009 -0.00040 2.08674 R5 2.82912 0.00035 0.00068 -0.00137 -0.00069 2.82843 R6 2.30389 -0.00085 -0.00043 0.00039 -0.00004 2.30385 R7 2.65249 0.00041 -0.00005 0.00055 0.00051 2.65300 R8 2.65545 0.00006 -0.00017 0.00052 0.00034 2.65580 R9 2.63520 0.00008 0.00001 0.00003 0.00004 2.63524 R10 2.04753 0.00001 -0.00053 0.00112 0.00059 2.04812 R11 2.63836 -0.00012 -0.00002 -0.00010 -0.00012 2.63825 R12 2.05348 -0.00001 -0.00002 0.00006 0.00003 2.05351 R13 2.64231 0.00000 -0.00023 0.00049 0.00026 2.64257 R14 2.05410 -0.00001 0.00002 -0.00004 -0.00002 2.05408 R15 2.62864 -0.00015 -0.00003 -0.00016 -0.00019 2.62845 R16 2.05348 0.00001 0.00002 -0.00001 0.00000 2.05349 R17 2.05037 0.00003 0.00010 -0.00019 -0.00009 2.05028 R18 2.64129 0.00052 0.00017 0.00053 0.00070 2.64199 R19 2.64663 0.00030 0.00001 0.00055 0.00056 2.64719 R20 2.63756 0.00022 -0.00002 0.00041 0.00039 2.63795 R21 2.05653 -0.00007 0.00007 -0.00028 -0.00021 2.05632 R22 2.63708 -0.00024 0.00006 -0.00052 -0.00046 2.63662 R23 2.05361 0.00005 0.00000 0.00010 0.00010 2.05371 R24 2.64054 0.00010 -0.00002 0.00017 0.00016 2.64070 R25 2.05376 0.00001 -0.00001 0.00004 0.00003 2.05379 R26 2.63357 0.00005 0.00000 0.00009 0.00009 2.63366 R27 2.05386 -0.00001 0.00002 -0.00007 -0.00005 2.05382 R28 2.05227 -0.00016 0.00004 -0.00037 -0.00033 2.05195 R29 1.83623 -0.00070 -0.00014 -0.00066 -0.00080 1.83542 A1 1.97033 -0.00006 -0.00077 0.00251 0.00173 1.97207 A2 1.84845 0.00008 -0.00208 0.00324 0.00115 1.84960 A3 1.86637 -0.00044 -0.00075 -0.00340 -0.00415 1.86222 A4 1.95755 0.00037 0.00360 -0.00199 0.00160 1.95916 A5 1.89401 0.00020 -0.00129 0.00409 0.00281 1.89682 A6 1.92494 -0.00021 0.00115 -0.00481 -0.00366 1.92128 A7 2.07135 0.00043 0.00225 -0.00320 -0.00098 2.07037 A8 2.09791 -0.00092 -0.00106 -0.00062 -0.00171 2.09620 A9 2.11250 0.00051 -0.00088 0.00448 0.00357 2.11607 A10 2.15465 0.00017 0.00191 -0.00409 -0.00219 2.15247 A11 2.04877 -0.00013 -0.00140 0.00291 0.00150 2.05027 A12 2.07927 -0.00005 -0.00054 0.00134 0.00080 2.08007 A13 2.09796 -0.00010 0.00022 -0.00083 -0.00060 2.09735 A14 2.09330 -0.00012 0.00128 -0.00386 -0.00258 2.09072 A15 2.09124 0.00023 -0.00146 0.00464 0.00318 2.09442 A16 2.09816 0.00002 0.00008 -0.00007 0.00002 2.09817 A17 2.08953 0.00000 -0.00007 0.00014 0.00007 2.08960 A18 2.09549 -0.00002 -0.00002 -0.00006 -0.00008 2.09541 A19 2.09351 0.00006 -0.00017 0.00049 0.00031 2.09382 A20 2.09442 0.00000 0.00021 -0.00042 -0.00021 2.09421 A21 2.09525 -0.00005 -0.00004 -0.00006 -0.00011 2.09515 A22 2.09325 0.00006 -0.00009 0.00024 0.00015 2.09340 A23 2.09652 -0.00005 -0.00004 0.00002 -0.00002 2.09650 A24 2.09342 -0.00001 0.00013 -0.00026 -0.00013 2.09329 A25 2.10421 0.00001 0.00049 -0.00117 -0.00068 2.10353 A26 2.06374 0.00000 -0.00018 0.00056 0.00038 2.06411 A27 2.11522 -0.00001 -0.00031 0.00062 0.00031 2.11553 A28 2.10141 0.00039 0.00011 0.00108 0.00119 2.10260 A29 2.10092 0.00014 0.00006 0.00010 0.00017 2.10109 A30 2.08080 -0.00053 -0.00017 -0.00118 -0.00135 2.07945 A31 2.10385 0.00032 0.00015 0.00081 0.00096 2.10481 A32 2.08825 -0.00018 -0.00001 -0.00066 -0.00066 2.08758 A33 2.09109 -0.00014 -0.00014 -0.00015 -0.00030 2.09079 A34 2.09364 -0.00005 -0.00006 -0.00009 -0.00015 2.09349 A35 2.09160 0.00009 0.00000 0.00046 0.00046 2.09206 A36 2.09791 -0.00004 0.00006 -0.00036 -0.00030 2.09761 A37 2.09075 -0.00006 -0.00005 -0.00022 -0.00027 2.09048 A38 2.09641 0.00000 0.00008 -0.00016 -0.00008 2.09633 A39 2.09603 0.00006 -0.00003 0.00039 0.00035 2.09638 A40 2.09714 0.00019 0.00010 0.00030 0.00040 2.09753 A41 2.09519 -0.00010 0.00000 -0.00028 -0.00028 2.09491 A42 2.09084 -0.00009 -0.00010 -0.00002 -0.00012 2.09073 A43 2.10016 0.00013 0.00003 0.00040 0.00043 2.10059 A44 2.08002 -0.00003 -0.00001 -0.00010 -0.00011 2.07991 A45 2.10301 -0.00009 -0.00002 -0.00030 -0.00032 2.10269 A46 1.87276 -0.00151 -0.00105 -0.00587 -0.00692 1.86584 D1 3.07810 -0.00019 -0.00808 -0.03112 -0.03921 3.03888 D2 -0.00696 -0.00060 -0.01644 -0.04453 -0.06095 -0.06792 D3 -1.05661 0.00028 -0.00550 -0.02983 -0.03534 -1.09194 D4 2.14152 -0.00012 -0.01386 -0.04324 -0.05708 2.08444 D5 0.99639 -0.00013 -0.00555 -0.03541 -0.04097 0.95542 D6 -2.08867 -0.00053 -0.01391 -0.04882 -0.06271 -2.15138 D7 -1.79886 0.00020 0.00361 -0.01441 -0.01080 -1.80966 D8 1.35339 0.00016 0.00332 -0.01523 -0.01191 1.34149 D9 2.39772 -0.00012 0.00428 -0.01895 -0.01468 2.38305 D10 -0.73321 -0.00017 0.00399 -0.01978 -0.01579 -0.74900 D11 0.26678 -0.00024 0.00136 -0.01441 -0.01305 0.25373 D12 -2.86415 -0.00029 0.00108 -0.01524 -0.01416 -2.87831 D13 -3.03887 -0.00003 -0.01034 0.03564 0.02530 -3.01357 D14 -0.88232 0.00018 -0.01052 0.03974 0.02923 -0.85309 D15 1.23090 0.00054 -0.00889 0.04024 0.03133 1.26224 D16 0.06499 -0.00028 -0.01896 0.02199 0.00300 0.06799 D17 -3.04257 -0.00034 -0.01794 0.01677 -0.00119 -3.04376 D18 -3.13363 0.00008 -0.01053 0.03534 0.02482 -3.10880 D19 0.04200 0.00002 -0.00951 0.03012 0.02063 0.06263 D20 -3.10161 -0.00009 0.00058 -0.00463 -0.00405 -3.10565 D21 0.08007 -0.00019 -0.00072 -0.00346 -0.00417 0.07589 D22 0.00540 -0.00003 -0.00048 0.00070 0.00022 0.00562 D23 -3.09612 -0.00013 -0.00178 0.00187 0.00010 -3.09602 D24 3.10633 0.00006 0.00032 0.00162 0.00194 3.10827 D25 -0.02969 0.00004 0.00025 0.00107 0.00132 -0.02837 D26 -0.00276 0.00000 0.00125 -0.00325 -0.00201 -0.00477 D27 -3.13878 -0.00002 0.00117 -0.00381 -0.00263 -3.14141 D28 -0.00274 0.00003 -0.00088 0.00275 0.00187 -0.00087 D29 -3.13882 0.00001 0.00021 -0.00003 0.00018 -3.13864 D30 3.09882 0.00012 0.00047 0.00139 0.00186 3.10068 D31 -0.03726 0.00010 0.00156 -0.00139 0.00017 -0.03709 D32 -0.00261 0.00000 0.00148 -0.00367 -0.00219 -0.00480 D33 -3.14078 -0.00002 0.00121 -0.00347 -0.00225 3.14015 D34 3.13345 0.00002 0.00039 -0.00088 -0.00049 3.13296 D35 -0.00472 0.00000 0.00012 -0.00068 -0.00056 -0.00528 D36 0.00524 -0.00003 -0.00072 0.00112 0.00041 0.00565 D37 -3.13864 -0.00002 -0.00075 0.00149 0.00074 -3.13790 D38 -3.13978 0.00000 -0.00045 0.00092 0.00047 -3.13930 D39 -0.00048 0.00001 -0.00048 0.00129 0.00081 0.00033 D40 -0.00254 0.00003 -0.00065 0.00235 0.00170 -0.00084 D41 3.13331 0.00004 -0.00058 0.00292 0.00234 3.13565 D42 3.14134 0.00002 -0.00062 0.00199 0.00136 -3.14048 D43 -0.00600 0.00004 -0.00055 0.00255 0.00201 -0.00399 D44 -3.13906 0.00006 -0.00003 0.00259 0.00256 -3.13650 D45 0.00463 -0.00002 -0.00020 0.00038 0.00018 0.00481 D46 -0.00801 0.00011 0.00025 0.00342 0.00367 -0.00435 D47 3.13568 0.00003 0.00008 0.00120 0.00129 3.13697 D48 3.13247 -0.00001 0.00034 -0.00171 -0.00137 3.13110 D49 -0.00700 0.00000 0.00064 -0.00216 -0.00153 -0.00853 D50 0.00141 -0.00006 0.00005 -0.00254 -0.00249 -0.00107 D51 -3.13806 -0.00005 0.00035 -0.00299 -0.00264 -3.14070 D52 0.00922 -0.00009 -0.00046 -0.00234 -0.00280 0.00642 D53 -3.14079 -0.00006 -0.00008 -0.00186 -0.00194 3.14046 D54 -3.13447 -0.00002 -0.00029 -0.00012 -0.00041 -3.13489 D55 -0.00129 0.00002 0.00009 0.00035 0.00044 -0.00085 D56 -0.00375 0.00004 0.00036 0.00036 0.00071 -0.00304 D57 3.13579 0.00004 0.00041 0.00054 0.00094 3.13674 D58 -3.13691 0.00000 -0.00002 -0.00012 -0.00015 -3.13705 D59 0.00264 0.00000 0.00002 0.00006 0.00008 0.00272 D60 -0.00280 0.00001 -0.00006 0.00052 0.00046 -0.00234 D61 -3.13892 0.00000 0.00003 0.00004 0.00008 -3.13884 D62 3.14084 0.00000 -0.00010 0.00033 0.00023 3.14106 D63 0.00472 -0.00001 -0.00001 -0.00014 -0.00015 0.00456 D64 0.00397 0.00001 -0.00015 0.00059 0.00044 0.00441 D65 -3.13977 -0.00001 -0.00045 0.00105 0.00060 -3.13917 D66 3.14010 0.00002 -0.00024 0.00106 0.00082 3.14092 D67 -0.00364 0.00000 -0.00054 0.00152 0.00098 -0.00266 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.183018 0.001800 NO RMS Displacement 0.033893 0.001200 NO Predicted change in Energy=-6.970162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006680 -0.088825 -0.013996 2 6 0 0.030239 0.085380 1.529520 3 6 0 1.352254 0.082641 2.231309 4 6 0 2.582410 0.009585 1.558749 5 6 0 3.774628 -0.031534 2.280954 6 6 0 3.752198 0.000737 3.676500 7 6 0 2.531381 0.080333 4.353814 8 6 0 1.340593 0.120448 3.636138 9 1 0 0.381719 0.176692 4.140654 10 1 0 2.511198 0.109067 5.439906 11 1 0 4.683644 -0.032858 4.235776 12 1 0 4.722872 -0.085267 1.752934 13 1 0 2.605325 0.022706 0.475251 14 8 0 -1.014685 0.184275 2.149737 15 6 0 -1.392683 -0.208933 -0.573396 16 6 0 -1.894013 -1.452890 -0.968196 17 6 0 -3.183538 -1.565923 -1.490697 18 6 0 -3.980907 -0.429429 -1.629523 19 6 0 -3.485095 0.817867 -1.240757 20 6 0 -2.199726 0.927475 -0.713365 21 1 0 -1.810472 1.893954 -0.407653 22 1 0 -4.103597 1.705481 -1.344694 23 1 0 -4.983604 -0.513737 -2.040210 24 1 0 -3.560894 -2.538645 -1.794839 25 1 0 -1.272016 -2.339987 -0.866856 26 8 0 0.709482 1.038552 -0.548617 27 1 0 0.602360 1.006554 -1.513426 28 1 0 0.557670 -1.019523 -0.236684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553494 0.000000 3 C 2.623235 1.496743 0.000000 4 C 3.019536 2.553464 1.403908 0.000000 5 C 4.412201 3.820834 2.425572 1.394509 0.000000 6 C 5.258962 4.297635 2.802680 2.419370 1.396099 7 C 5.047821 3.772582 2.428039 2.796426 2.419696 8 C 3.891863 2.481148 1.405386 2.422797 2.790009 9 H 4.179984 2.636265 2.143917 3.396645 3.874748 10 H 6.004733 4.631073 3.411590 3.883085 3.405143 11 H 6.319627 5.384419 3.889651 3.403447 2.155838 12 H 5.036320 4.701046 3.408533 2.151343 1.086673 13 H 2.646651 2.783250 2.158129 1.083820 2.151924 14 O 2.408217 1.219146 2.370524 3.649504 4.795969 15 C 1.511811 2.556088 3.935234 4.516100 5.905920 16 C 2.526620 3.508220 4.809672 5.344404 6.686608 17 C 3.813129 4.709233 6.094629 6.710254 8.061996 18 C 4.315876 5.131654 6.603851 7.309921 8.694739 19 C 3.810450 4.535256 5.999646 6.730912 8.113416 20 C 2.527886 3.272981 4.690566 5.373439 6.751189 21 H 2.718164 3.226732 4.499756 5.168656 6.490721 22 H 4.678105 5.289086 6.722181 7.483898 8.844715 23 H 5.402687 6.183893 7.664505 8.394698 9.778119 24 H 4.679808 5.552757 6.871683 7.448504 8.758287 25 H 2.725833 3.649779 4.728059 5.124514 6.380148 26 O 1.432037 2.385071 3.009138 3.001271 4.306586 27 H 1.950124 3.230388 3.929249 3.788510 5.053537 28 H 1.104256 2.149062 2.817289 2.895205 4.202790 6 7 8 9 10 6 C 0.000000 7 C 1.398386 0.000000 8 C 2.414911 1.390915 0.000000 9 H 3.406835 2.162353 1.084961 0.000000 10 H 2.159031 1.086659 2.150354 2.495458 0.000000 11 H 1.086973 2.158467 3.399861 4.308076 2.487889 12 H 2.156319 3.405089 3.876672 4.961394 4.303839 13 H 3.400558 3.879696 3.405923 4.289908 4.966298 14 O 5.008779 4.176523 2.785821 2.431820 4.823144 15 C 6.676480 6.305502 5.029858 5.051680 7.176435 16 C 7.454256 7.089336 5.842771 5.825362 7.931543 17 C 8.789697 8.338391 7.042446 6.889112 9.125177 18 C 9.388282 8.858334 7.506525 7.259120 9.613232 19 C 8.787806 8.248707 6.896214 6.657547 9.004954 20 C 7.453533 6.984077 5.665980 5.548786 7.792647 21 H 7.155968 6.694212 5.424646 5.333084 7.487096 22 H 9.477977 8.895900 7.547200 7.248744 9.609102 23 H 10.452736 9.884911 8.521654 8.213797 10.607171 24 H 9.479732 9.043274 7.784013 7.625439 9.809292 25 H 7.166854 6.897766 5.758161 5.843258 7.751504 26 O 5.309124 5.317080 4.330519 4.779068 6.322384 27 H 6.153737 6.245280 5.277138 5.718914 7.266222 28 H 5.153537 5.116433 4.112329 4.541252 6.108490 11 12 13 14 15 11 H 0.000000 12 H 2.483705 0.000000 13 H 4.296981 2.475507 0.000000 14 O 6.072039 5.757574 3.991802 0.000000 15 C 7.751186 6.544243 4.139733 2.777220 0.000000 16 C 8.506667 7.284100 4.950249 3.629744 1.398080 17 C 9.850651 8.673223 6.316615 4.584744 2.426937 18 C 10.470599 9.344262 6.929138 4.843337 2.804091 19 C 9.871395 8.783425 6.377318 4.242619 2.424433 20 C 8.532116 7.418263 5.031891 3.186538 1.400833 21 H 8.212647 7.160309 4.876510 3.177503 2.150384 22 H 10.553628 9.524107 7.152172 4.905761 3.407189 23 H 11.535810 10.430110 8.012937 5.813364 3.890908 24 H 10.517589 9.339514 7.052381 5.427445 3.408902 25 H 8.174936 6.919952 4.734696 3.941821 2.154546 26 O 6.311283 4.761030 2.382115 3.314160 2.444572 27 H 7.126751 5.370270 2.989091 4.087756 2.518187 28 H 6.164418 4.709598 2.405407 3.101038 2.138764 16 17 18 19 20 16 C 0.000000 17 C 1.395943 0.000000 18 C 2.416599 1.395238 0.000000 19 C 2.786067 2.415753 1.397396 0.000000 20 C 2.413409 2.790908 2.419327 1.393675 0.000000 21 H 3.394489 3.876731 3.406151 2.157867 1.085845 22 H 3.872895 3.401457 2.157318 1.086833 2.151417 23 H 3.402469 2.156224 1.086818 2.158199 3.404055 24 H 2.154227 1.086779 2.156972 3.402782 3.877674 25 H 1.088159 2.154592 3.401468 3.874218 3.400076 26 O 3.627881 4.777699 5.032204 4.257022 2.915985 27 H 3.546551 4.577246 4.804359 4.100883 2.915139 28 H 2.594932 3.983433 4.784025 4.552814 3.408997 21 22 23 24 25 21 H 0.000000 22 H 2.484349 0.000000 23 H 4.304763 2.486580 0.000000 24 H 4.963486 4.302297 2.486878 0.000000 25 H 4.292675 4.961047 4.299749 2.477818 0.000000 26 O 2.664911 4.923846 6.086516 5.708373 3.929649 27 H 2.798566 4.760567 5.813070 5.475428 3.889818 28 H 3.758414 5.511873 5.849295 4.658128 2.342754 26 27 28 26 O 0.000000 27 H 0.971265 0.000000 28 H 2.087109 2.395216 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 0.481967 -0.733126 -0.079047 2 6 0 -0.481900 0.472515 0.096268 3 6 0 -1.956347 0.230303 0.009231 4 6 0 -2.520601 -1.045973 -0.144700 5 6 0 -3.902528 -1.191822 -0.261586 6 6 0 -4.732994 -0.070173 -0.225213 7 6 0 -4.179363 1.203963 -0.065353 8 6 0 -2.801268 1.352586 0.050448 9 1 0 -2.349444 2.331757 0.169695 10 1 0 -4.823698 2.078395 -0.033257 11 1 0 -5.809569 -0.188005 -0.318009 12 1 0 -4.331784 -2.183345 -0.377683 13 1 0 -1.882114 -1.921707 -0.135200 14 8 0 -0.034147 1.594005 0.263878 15 6 0 1.937580 -0.325884 -0.109309 16 6 0 2.637445 -0.285451 -1.318930 17 6 0 3.983175 0.084350 -1.349176 18 6 0 4.642788 0.410199 -0.163671 19 6 0 3.950794 0.368173 1.049627 20 6 0 2.605565 0.004915 1.076736 21 1 0 2.062631 -0.027162 2.016551 22 1 0 4.459862 0.623658 1.975252 23 1 0 5.691681 0.694098 -0.183623 24 1 0 4.516032 0.110729 -2.295989 25 1 0 2.127153 -0.545137 -2.244270 26 8 0 0.191984 -1.629590 0.999373 27 1 0 0.863902 -2.330418 0.972506 28 1 0 0.226781 -1.205637 -1.043927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565503 0.2516169 0.2414081 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7084691485 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.020757 -0.000675 -0.000273 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.146982017 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0095 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 0.000115854 -0.000987281 0.000067780 2 6 -0.000952899 0.001308782 -0.000397146 3 6 -0.000104137 -0.000526970 0.000363044 4 6 -0.000220960 0.000254774 -0.000073096 5 6 0.000097724 -0.000048749 -0.000135666 6 6 -0.000115105 0.000030331 -0.000057219 7 6 -0.000028470 0.000020490 -0.000045574 8 6 0.000129596 0.000004290 -0.000231761 9 1 -0.000083583 -0.000007448 0.000023394 10 1 0.000041801 -0.000033291 0.000006738 11 1 -0.000023304 0.000012138 0.000003318 12 1 -0.000005123 0.000078364 0.000021845 13 1 0.000229840 -0.000194929 0.000025870 14 8 0.000773795 -0.000228407 -0.000065362 15 6 -0.000006656 -0.000381203 0.000068516 16 6 -0.000160718 -0.000013318 -0.000087493 17 6 -0.000035948 -0.000079317 -0.000083204 18 6 -0.000000892 -0.000037174 -0.000003933 19 6 0.000109518 -0.000029000 -0.000001766 20 6 -0.000194111 0.000193242 0.000095092 21 1 -0.000048400 -0.000039972 -0.000015157 22 1 0.000003155 0.000014146 0.000027465 23 1 -0.000001951 0.000011668 0.000009926 24 1 0.000011554 -0.000008354 -0.000001555 25 1 0.000025329 -0.000026230 -0.000007857 26 8 0.000976561 0.000618980 0.000202485 27 1 -0.000289944 -0.000059466 0.000299636 28 1 -0.000242526 0.000153906 -0.000008322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308782 RMS 0.000291511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865421 RMS 0.000182775 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 3 2 4 5 6 7 DE= -8.67D-05 DEPred=-6.97D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 8.2580D-01 4.2727D-01 Trust test= 1.24D+00 RLast= 1.42D-01 DXMaxT set to 4.91D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00222 0.00554 0.00743 0.01017 0.01518 Eigenvalues --- 0.01674 0.01962 0.02068 0.02109 0.02115 Eigenvalues --- 0.02125 0.02131 0.02134 0.02135 0.02138 Eigenvalues --- 0.02146 0.02147 0.02148 0.02150 0.02153 Eigenvalues --- 0.02158 0.02167 0.03819 0.06082 0.06427 Eigenvalues --- 0.09089 0.15894 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16755 0.19996 0.21414 0.21999 Eigenvalues --- 0.22004 0.22016 0.22324 0.23419 0.23727 Eigenvalues --- 0.24938 0.25044 0.26735 0.28004 0.30922 Eigenvalues --- 0.33212 0.33958 0.34849 0.35046 0.35173 Eigenvalues --- 0.35173 0.35188 0.35205 0.35216 0.35237 Eigenvalues --- 0.35402 0.35439 0.37153 0.41546 0.41803 Eigenvalues --- 0.41995 0.42175 0.43148 0.45210 0.45665 Eigenvalues --- 0.45946 0.46141 0.46254 0.46401 0.46627 Eigenvalues --- 0.46907 0.53414 0.97069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.55940437D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19291 -0.11673 -0.07618 Iteration 1 RMS(Cart)= 0.01525243 RMS(Int)= 0.00008310 Iteration 2 RMS(Cart)= 0.00021561 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 -0.00048 -0.00003 -0.00121 -0.00123 2.93444 R2 2.85691 0.00031 0.00010 0.00025 0.00035 2.85726 R3 2.70616 0.00059 -0.00014 0.00190 0.00177 2.70792 R4 2.08674 -0.00025 0.00001 -0.00063 -0.00063 2.08612 R5 2.82843 -0.00012 -0.00032 -0.00065 -0.00096 2.82747 R6 2.30385 -0.00072 0.00011 -0.00060 -0.00049 2.30337 R7 2.65300 0.00012 0.00011 0.00041 0.00053 2.65353 R8 2.65580 -0.00025 0.00011 -0.00056 -0.00044 2.65535 R9 2.63524 -0.00007 0.00001 -0.00015 -0.00014 2.63510 R10 2.04812 -0.00002 0.00026 -0.00013 0.00013 2.04826 R11 2.63825 -0.00005 -0.00002 -0.00010 -0.00012 2.63813 R12 2.05351 -0.00002 0.00001 -0.00004 -0.00003 2.05348 R13 2.64257 -0.00005 0.00011 -0.00010 0.00001 2.64258 R14 2.05408 -0.00002 -0.00001 -0.00005 -0.00006 2.05402 R15 2.62845 -0.00006 -0.00003 -0.00015 -0.00018 2.62827 R16 2.05349 0.00001 0.00000 0.00002 0.00001 2.05350 R17 2.05028 0.00008 -0.00005 0.00026 0.00021 2.05049 R18 2.64199 0.00019 0.00009 0.00034 0.00043 2.64241 R19 2.64719 0.00017 0.00011 0.00044 0.00054 2.64773 R20 2.63795 0.00002 0.00008 0.00003 0.00011 2.63806 R21 2.05632 0.00003 -0.00006 0.00008 0.00002 2.05635 R22 2.63662 -0.00001 -0.00011 0.00000 -0.00011 2.63651 R23 2.05371 0.00000 0.00002 0.00000 0.00001 2.05373 R24 2.64070 0.00005 0.00003 0.00011 0.00015 2.64084 R25 2.05379 0.00000 0.00001 -0.00001 0.00000 2.05379 R26 2.63366 -0.00007 0.00002 -0.00021 -0.00019 2.63347 R27 2.05382 0.00001 -0.00002 0.00001 0.00000 2.05381 R28 2.05195 -0.00006 -0.00007 -0.00012 -0.00019 2.05176 R29 1.83542 -0.00026 -0.00012 -0.00038 -0.00049 1.83493 A1 1.97207 0.00012 0.00055 0.00028 0.00083 1.97290 A2 1.84960 -0.00087 0.00079 -0.00372 -0.00293 1.84667 A3 1.86222 0.00032 -0.00060 0.00190 0.00130 1.86352 A4 1.95916 0.00071 -0.00067 0.00199 0.00132 1.96048 A5 1.89682 -0.00034 0.00089 -0.00127 -0.00038 1.89644 A6 1.92128 0.00004 -0.00102 0.00085 -0.00017 1.92111 A7 2.07037 -0.00053 -0.00080 -0.00196 -0.00277 2.06760 A8 2.09620 0.00064 -0.00004 0.00258 0.00253 2.09873 A9 2.11607 -0.00011 0.00093 -0.00067 0.00025 2.11632 A10 2.15247 -0.00013 -0.00094 -0.00055 -0.00150 2.15097 A11 2.05027 0.00007 0.00067 0.00026 0.00092 2.05120 A12 2.08007 0.00006 0.00030 0.00041 0.00071 2.08078 A13 2.09735 -0.00001 -0.00018 -0.00018 -0.00036 2.09700 A14 2.09072 0.00025 -0.00085 0.00106 0.00021 2.09093 A15 2.09442 -0.00024 0.00101 -0.00085 0.00016 2.09458 A16 2.09817 -0.00009 -0.00002 -0.00034 -0.00036 2.09782 A17 2.08960 0.00006 0.00003 0.00033 0.00037 2.08996 A18 2.09541 0.00003 -0.00001 0.00000 -0.00001 2.09540 A19 2.09382 0.00007 0.00011 0.00041 0.00052 2.09434 A20 2.09421 -0.00002 -0.00010 -0.00011 -0.00021 2.09400 A21 2.09515 -0.00005 -0.00001 -0.00030 -0.00031 2.09484 A22 2.09340 0.00000 0.00005 -0.00005 0.00001 2.09340 A23 2.09650 -0.00004 0.00001 -0.00026 -0.00025 2.09625 A24 2.09329 0.00004 -0.00006 0.00031 0.00025 2.09353 A25 2.10353 -0.00003 -0.00027 -0.00025 -0.00052 2.10301 A26 2.06411 0.00000 0.00012 -0.00002 0.00011 2.06422 A27 2.11553 0.00003 0.00014 0.00027 0.00041 2.11594 A28 2.10260 0.00006 0.00020 0.00026 0.00046 2.10306 A29 2.10109 0.00004 0.00001 -0.00005 -0.00003 2.10106 A30 2.07945 -0.00010 -0.00021 -0.00022 -0.00043 2.07903 A31 2.10481 0.00008 0.00014 0.00028 0.00043 2.10524 A32 2.08758 -0.00004 -0.00013 -0.00019 -0.00031 2.08727 A33 2.09079 -0.00004 -0.00002 -0.00010 -0.00012 2.09068 A34 2.09349 -0.00006 -0.00001 -0.00025 -0.00026 2.09323 A35 2.09206 0.00002 0.00009 0.00003 0.00011 2.09218 A36 2.09761 0.00004 -0.00008 0.00022 0.00015 2.09776 A37 2.09048 0.00002 -0.00004 0.00009 0.00005 2.09053 A38 2.09633 0.00001 -0.00004 0.00006 0.00002 2.09635 A39 2.09638 -0.00003 0.00008 -0.00015 -0.00007 2.09631 A40 2.09753 0.00008 0.00005 0.00022 0.00027 2.09781 A41 2.09491 -0.00002 -0.00005 0.00003 -0.00002 2.09489 A42 2.09073 -0.00006 0.00000 -0.00026 -0.00025 2.09047 A43 2.10059 -0.00002 0.00007 -0.00013 -0.00006 2.10053 A44 2.07991 0.00004 -0.00002 0.00030 0.00029 2.08019 A45 2.10269 -0.00002 -0.00006 -0.00017 -0.00023 2.10246 A46 1.86584 -0.00043 -0.00105 -0.00190 -0.00294 1.86290 D1 3.03888 -0.00026 -0.00536 -0.01339 -0.01876 3.02013 D2 -0.06792 -0.00009 -0.00727 -0.01178 -0.01905 -0.08697 D3 -1.09194 0.00010 -0.00532 -0.01331 -0.01863 -1.11057 D4 2.08444 0.00027 -0.00723 -0.01169 -0.01892 2.06552 D5 0.95542 -0.00012 -0.00639 -0.01324 -0.01963 0.93579 D6 -2.15138 0.00005 -0.00830 -0.01162 -0.01992 -2.17130 D7 -1.80966 -0.00034 -0.00307 -0.01765 -0.02072 -1.83038 D8 1.34149 -0.00034 -0.00320 -0.01691 -0.02011 1.32137 D9 2.38305 0.00019 -0.00400 -0.01446 -0.01846 2.36458 D10 -0.74900 0.00019 -0.00414 -0.01372 -0.01785 -0.76685 D11 0.25373 -0.00009 -0.00289 -0.01596 -0.01884 0.23488 D12 -2.87831 -0.00009 -0.00303 -0.01521 -0.01823 -2.89655 D13 -3.01357 0.00011 0.00770 0.01947 0.02717 -2.98639 D14 -0.85309 0.00011 0.00851 0.01851 0.02702 -0.82608 D15 1.26224 0.00018 0.00847 0.01883 0.02730 1.28954 D16 0.06799 0.00012 0.00576 0.01079 0.01654 0.08453 D17 -3.04376 0.00003 0.00467 0.00607 0.01074 -3.03303 D18 -3.10880 -0.00003 0.00766 0.00922 0.01688 -3.09192 D19 0.06263 -0.00013 0.00658 0.00450 0.01108 0.07371 D20 -3.10565 -0.00012 -0.00094 -0.00535 -0.00628 -3.11193 D21 0.07589 -0.00015 -0.00061 -0.00624 -0.00684 0.06905 D22 0.00562 -0.00002 0.00017 -0.00055 -0.00038 0.00524 D23 -3.09602 -0.00005 0.00050 -0.00144 -0.00094 -3.09696 D24 3.10827 0.00009 0.00029 0.00405 0.00434 3.11261 D25 -0.02837 0.00008 0.00019 0.00357 0.00377 -0.02460 D26 -0.00477 0.00001 -0.00073 -0.00045 -0.00118 -0.00595 D27 -3.14141 -0.00001 -0.00083 -0.00093 -0.00176 3.14002 D28 -0.00087 0.00001 0.00060 0.00064 0.00124 0.00037 D29 -3.13864 0.00003 -0.00002 0.00162 0.00159 -3.13705 D30 3.10068 0.00006 0.00023 0.00157 0.00180 3.10249 D31 -0.03709 0.00008 -0.00039 0.00255 0.00216 -0.03493 D32 -0.00480 0.00001 -0.00083 0.00028 -0.00054 -0.00534 D33 3.14015 0.00001 -0.00077 -0.00007 -0.00084 3.13931 D34 3.13296 -0.00001 -0.00020 -0.00070 -0.00090 3.13206 D35 -0.00528 -0.00001 -0.00014 -0.00106 -0.00120 -0.00647 D36 0.00565 -0.00003 0.00027 -0.00129 -0.00101 0.00464 D37 -3.13790 -0.00002 0.00035 -0.00066 -0.00031 -3.13821 D38 -3.13930 -0.00002 0.00021 -0.00093 -0.00072 -3.14002 D39 0.00033 -0.00001 0.00029 -0.00030 -0.00001 0.00032 D40 -0.00084 0.00002 0.00051 0.00137 0.00188 0.00104 D41 3.13565 0.00003 0.00061 0.00186 0.00247 3.13812 D42 -3.14048 0.00000 0.00043 0.00075 0.00118 -3.13930 D43 -0.00399 0.00002 0.00054 0.00123 0.00177 -0.00222 D44 -3.13650 0.00003 0.00050 0.00150 0.00201 -3.13450 D45 0.00481 0.00000 0.00009 0.00065 0.00074 0.00554 D46 -0.00435 0.00002 0.00064 0.00077 0.00140 -0.00294 D47 3.13697 0.00000 0.00023 -0.00009 0.00014 3.13710 D48 3.13110 -0.00002 -0.00036 -0.00118 -0.00154 3.12956 D49 -0.00853 -0.00001 -0.00047 -0.00133 -0.00180 -0.01033 D50 -0.00107 -0.00001 -0.00049 -0.00045 -0.00094 -0.00201 D51 -3.14070 -0.00001 -0.00060 -0.00060 -0.00120 3.14129 D52 0.00642 -0.00002 -0.00041 -0.00066 -0.00107 0.00535 D53 3.14046 -0.00001 -0.00035 -0.00032 -0.00067 3.13979 D54 -3.13489 0.00000 0.00000 0.00020 0.00020 -3.13469 D55 -0.00085 0.00001 0.00006 0.00054 0.00060 -0.00025 D56 -0.00304 0.00001 0.00004 0.00023 0.00027 -0.00277 D57 3.13674 0.00001 0.00007 0.00044 0.00052 3.13725 D58 -3.13705 0.00000 -0.00002 -0.00011 -0.00014 -3.13719 D59 0.00272 0.00000 0.00001 0.00010 0.00011 0.00284 D60 -0.00234 0.00000 0.00010 0.00009 0.00019 -0.00215 D61 -3.13884 0.00001 0.00001 0.00051 0.00051 -3.13833 D62 3.14106 0.00000 0.00007 -0.00013 -0.00006 3.14100 D63 0.00456 0.00001 -0.00003 0.00029 0.00027 0.00483 D64 0.00441 0.00000 0.00013 0.00003 0.00015 0.00457 D65 -3.13917 0.00000 0.00024 0.00018 0.00042 -3.13876 D66 3.14092 -0.00001 0.00022 -0.00039 -0.00017 3.14076 D67 -0.00266 -0.00001 0.00034 -0.00024 0.00009 -0.00257 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.100978 0.001800 NO RMS Displacement 0.015232 0.001200 NO Predicted change in Energy=-1.922961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007216 -0.082401 -0.010430 2 6 0 0.029728 0.110192 1.530257 3 6 0 1.350875 0.089547 2.232293 4 6 0 2.579552 0.003127 1.558035 5 6 0 3.772082 -0.046921 2.279016 6 6 0 3.750933 -0.011840 3.674452 7 6 0 2.531719 0.080187 4.353089 8 6 0 1.340621 0.131113 3.636794 9 1 0 0.382744 0.199394 4.141957 10 1 0 2.513381 0.110794 5.439169 11 1 0 4.682498 -0.053201 4.232948 12 1 0 4.719458 -0.109472 1.750442 13 1 0 2.601178 0.012354 0.474400 14 8 0 -1.013014 0.237711 2.148413 15 6 0 -1.391526 -0.207945 -0.570694 16 6 0 -1.885102 -1.452307 -0.974678 17 6 0 -3.173072 -1.569871 -1.500159 18 6 0 -3.977370 -0.437462 -1.631627 19 6 0 -3.489989 0.810097 -1.232895 20 6 0 -2.206116 0.924330 -0.703111 21 1 0 -1.824068 1.891042 -0.389505 22 1 0 -4.114164 1.694432 -1.330667 23 1 0 -4.979050 -0.525026 -2.044108 24 1 0 -3.543788 -2.542748 -1.811899 25 1 0 -1.257471 -2.336093 -0.879188 26 8 0 0.712841 1.039896 -0.554441 27 1 0 0.585503 1.010583 -1.516613 28 1 0 0.557825 -1.015316 -0.222916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552840 0.000000 3 C 2.620074 1.496232 0.000000 4 C 3.014018 2.552222 1.404187 0.000000 5 C 4.406476 3.819756 2.425500 1.394434 0.000000 6 C 5.253451 4.296491 2.801853 2.419004 1.396038 7 C 5.043792 3.772166 2.427397 2.796525 2.420008 8 C 3.889189 2.481205 1.405153 2.423338 2.790566 9 H 4.178845 2.636960 2.143866 3.397226 3.875414 10 H 6.001359 4.631212 3.411147 3.883191 3.405257 11 H 6.313902 5.383261 3.888793 3.403045 2.155632 12 H 5.030568 4.700032 3.408686 2.151487 1.086657 13 H 2.640582 2.781504 2.158566 1.083890 2.152015 14 O 2.409138 1.218889 2.370013 3.648302 4.795333 15 C 1.511998 2.556398 3.932684 4.510599 5.899968 16 C 2.527308 3.518902 4.809732 5.335359 6.675729 17 C 3.813934 4.718470 6.095159 6.702205 8.052124 18 C 4.316396 5.133641 6.602864 7.304881 8.689054 19 C 3.810698 4.529159 5.996722 6.729028 8.112069 20 C 2.528272 3.263396 4.686752 5.372524 6.750945 21 H 2.718783 3.208344 4.494382 5.171944 6.495660 22 H 4.678241 5.278877 6.718406 7.484046 8.846185 23 H 5.403204 6.186068 7.663762 8.389687 9.772425 24 H 4.680623 5.565799 6.873296 7.438631 8.745667 25 H 2.726408 3.666963 4.729537 5.112216 6.364823 26 O 1.432971 2.382637 3.012663 3.003674 4.309130 27 H 1.948748 3.225369 3.935530 3.800613 5.067484 28 H 1.103925 2.149248 2.806725 2.880346 4.186753 6 7 8 9 10 6 C 0.000000 7 C 1.398392 0.000000 8 C 2.414841 1.390822 0.000000 9 H 3.407034 2.162609 1.085072 0.000000 10 H 2.158889 1.086666 2.150427 2.496041 0.000000 11 H 1.086941 2.158258 3.399634 4.308128 2.487355 12 H 2.156244 3.405282 3.877208 4.962039 4.303719 13 H 3.400420 3.879904 3.406441 4.290386 4.966521 14 O 5.008619 4.177385 2.786797 2.433891 4.825002 15 C 6.671178 6.302262 5.028175 5.052034 7.174144 16 C 7.446761 7.088155 5.846210 5.835340 7.932677 17 C 8.783274 8.338335 7.046634 6.899826 9.127686 18 C 9.384151 8.857371 7.507367 7.262951 9.613875 19 C 8.785703 8.246026 6.892726 6.652823 9.002550 20 C 7.451571 6.980316 5.660681 5.540976 7.788652 21 H 7.156630 6.689116 5.415136 5.316563 7.480387 22 H 9.477464 8.892616 7.541506 7.239263 9.605359 23 H 10.448823 9.884435 8.522993 8.218334 10.608497 24 H 9.471985 9.044261 7.790715 7.641034 9.813693 25 H 7.156948 6.897325 5.764658 5.859258 7.754239 26 O 5.312221 5.321016 4.334333 4.782423 6.326811 27 H 6.165424 6.253543 5.282166 5.720014 7.273874 28 H 5.137352 5.102568 4.101759 4.534125 6.095205 11 12 13 14 15 11 H 0.000000 12 H 2.483419 0.000000 13 H 4.296844 2.475931 0.000000 14 O 6.071966 5.756748 3.989423 0.000000 15 C 7.745495 6.537698 4.133091 2.781263 0.000000 16 C 8.497660 7.269779 4.936777 3.656555 1.398305 17 C 9.842702 8.659746 6.304307 4.609260 2.427479 18 C 10.465859 9.337065 6.922065 4.850976 2.804433 19 C 9.869664 8.782990 6.376015 4.230399 2.424555 20 C 8.530724 7.419720 5.032724 3.166406 1.401120 21 H 8.214777 7.169321 4.884527 3.135657 2.150736 22 H 10.554112 9.527863 7.154262 4.882946 3.407250 23 H 11.531242 10.422684 8.005718 5.821378 3.891249 24 H 10.507607 9.321606 7.036784 5.460755 3.409418 25 H 8.162644 6.899020 4.715567 3.981281 2.154566 26 O 6.314438 4.763036 2.383312 3.305677 2.446575 27 H 7.139640 5.386813 3.003921 4.072470 2.507632 28 H 6.147627 4.694026 2.391160 3.108185 2.138403 16 17 18 19 20 16 C 0.000000 17 C 1.396001 0.000000 18 C 2.416418 1.395180 0.000000 19 C 2.785823 2.415805 1.397473 0.000000 20 C 2.413546 2.791295 2.419496 1.393574 0.000000 21 H 3.394721 3.877019 3.406098 2.157554 1.085744 22 H 3.872649 3.401478 2.157374 1.086831 2.151169 23 H 3.402359 2.156186 1.086817 2.158222 3.404125 24 H 2.154354 1.086786 2.157016 3.402897 3.878068 25 H 1.088171 2.154583 3.401296 3.873984 3.400190 26 O 3.624497 4.775519 5.033984 4.263436 2.925025 27 H 3.530356 4.559156 4.788515 4.090272 2.909014 28 H 2.593067 3.982270 4.783970 4.553788 3.410599 21 22 23 24 25 21 H 0.000000 22 H 2.483742 0.000000 23 H 4.304533 2.486569 0.000000 24 H 4.963782 4.302396 2.486986 0.000000 25 H 4.292958 4.960812 4.299669 2.477883 0.000000 26 O 2.680963 4.932638 6.088162 5.703984 3.922358 27 H 2.802073 4.752798 5.796602 5.455677 3.873384 28 H 3.761393 5.513376 5.849282 4.656302 2.338898 26 27 28 26 O 0.000000 27 H 0.971004 0.000000 28 H 2.087543 2.403890 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 0.479746 -0.732063 -0.052088 2 6 0 -0.482967 0.476471 0.102653 3 6 0 -1.955884 0.231863 0.005736 4 6 0 -2.516762 -1.049286 -0.120016 5 6 0 -3.897691 -1.200472 -0.240943 6 6 0 -4.729692 -0.079451 -0.238090 7 6 0 -4.179259 1.199380 -0.107270 8 6 0 -2.802354 1.353411 0.014358 9 1 0 -2.352702 2.335912 0.113788 10 1 0 -4.825489 2.072992 -0.101665 11 1 0 -5.805455 -0.201276 -0.334705 12 1 0 -4.325092 -2.195240 -0.333620 13 1 0 -1.876627 -1.923294 -0.086045 14 8 0 -0.037570 1.599768 0.262390 15 6 0 1.935502 -0.326456 -0.101033 16 6 0 2.634741 -0.336915 -1.311905 17 6 0 3.981127 0.028973 -1.358706 18 6 0 4.641898 0.403366 -0.188348 19 6 0 3.950599 0.413390 1.026121 20 6 0 2.605019 0.053438 1.069679 21 1 0 2.063052 0.062224 2.010442 22 1 0 4.460530 0.707270 1.939799 23 1 0 5.691124 0.684870 -0.220794 24 1 0 4.513284 0.014839 -2.306183 25 1 0 2.123426 -0.634712 -2.225136 26 8 0 0.193884 -1.602401 1.049820 27 1 0 0.880377 -2.289115 1.049140 28 1 0 0.218927 -1.227299 -1.003594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6523250 0.2517367 0.2416095 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7698249809 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.014576 -0.000060 -0.000164 Ang= 1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.147018075 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0095 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 -0.000173107 -0.000922829 0.000043276 2 6 -0.000603887 0.000835619 -0.000285326 3 6 0.000187821 -0.000155289 0.000145955 4 6 -0.000348181 0.000116993 0.000102321 5 6 0.000067253 -0.000048677 -0.000149270 6 6 -0.000053655 -0.000010985 0.000054343 7 6 0.000048610 0.000019681 0.000026024 8 6 0.000081247 0.000003139 -0.000183980 9 1 -0.000013494 -0.000019830 0.000005617 10 1 0.000029678 -0.000022878 0.000003106 11 1 0.000001192 0.000025556 0.000019115 12 1 -0.000008376 0.000036911 0.000008286 13 1 0.000248236 -0.000098091 0.000071523 14 8 0.000343285 -0.000142022 0.000019649 15 6 0.000033266 -0.000178829 0.000089190 16 6 0.000083528 0.000031098 -0.000108341 17 6 -0.000043426 -0.000025464 -0.000012952 18 6 0.000026383 0.000001019 0.000001844 19 6 0.000031626 0.000007327 -0.000006586 20 6 -0.000084790 0.000071791 0.000050393 21 1 -0.000014181 -0.000001706 -0.000001445 22 1 -0.000008629 0.000002909 0.000018068 23 1 0.000000543 0.000015409 0.000001413 24 1 0.000020017 0.000002283 0.000009942 25 1 0.000016217 -0.000020811 -0.000002489 26 8 0.000385816 0.000291410 0.000214122 27 1 -0.000078760 0.000080086 -0.000023457 28 1 -0.000174232 0.000106182 -0.000110341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922829 RMS 0.000188382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593896 RMS 0.000104776 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 3 2 4 5 6 7 8 DE= -3.61D-05 DEPred=-1.92D-05 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 8.2580D-01 2.6181D-01 Trust test= 1.88D+00 RLast= 8.73D-02 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00151 0.00514 0.00736 0.00997 0.01528 Eigenvalues --- 0.01680 0.01930 0.02067 0.02111 0.02113 Eigenvalues --- 0.02124 0.02131 0.02134 0.02138 0.02140 Eigenvalues --- 0.02146 0.02148 0.02149 0.02150 0.02155 Eigenvalues --- 0.02157 0.02169 0.03837 0.06123 0.06486 Eigenvalues --- 0.09059 0.15731 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.17613 0.19920 0.21171 0.21999 Eigenvalues --- 0.22007 0.22020 0.22043 0.23419 0.23886 Eigenvalues --- 0.24904 0.25006 0.26009 0.28037 0.30627 Eigenvalues --- 0.33292 0.34288 0.34893 0.35047 0.35172 Eigenvalues --- 0.35173 0.35195 0.35208 0.35216 0.35236 Eigenvalues --- 0.35409 0.35465 0.37806 0.41489 0.41816 Eigenvalues --- 0.41993 0.42264 0.44375 0.45281 0.45649 Eigenvalues --- 0.45924 0.46212 0.46290 0.46466 0.46737 Eigenvalues --- 0.47329 0.54084 0.96494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.26740899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96628 -1.03860 0.03804 0.03428 Iteration 1 RMS(Cart)= 0.02354384 RMS(Int)= 0.00016397 Iteration 2 RMS(Cart)= 0.00030892 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93444 -0.00009 -0.00120 0.00038 -0.00082 2.93362 R2 2.85726 -0.00006 0.00033 -0.00073 -0.00040 2.85686 R3 2.70792 0.00037 0.00177 0.00045 0.00222 2.71014 R4 2.08612 -0.00015 -0.00061 -0.00039 -0.00100 2.08511 R5 2.82747 0.00026 -0.00080 0.00151 0.00071 2.82818 R6 2.30337 -0.00030 -0.00052 0.00003 -0.00049 2.30288 R7 2.65353 -0.00004 0.00047 -0.00027 0.00020 2.65373 R8 2.65535 -0.00009 -0.00047 0.00013 -0.00034 2.65501 R9 2.63510 0.00000 -0.00014 0.00014 0.00000 2.63510 R10 2.04826 -0.00007 0.00002 0.00003 0.00005 2.04831 R11 2.63813 0.00002 -0.00011 0.00013 0.00003 2.63816 R12 2.05348 -0.00001 -0.00003 -0.00002 -0.00005 2.05343 R13 2.64258 -0.00009 -0.00004 -0.00014 -0.00018 2.64240 R14 2.05402 0.00001 -0.00005 0.00008 0.00003 2.05405 R15 2.62827 0.00005 -0.00016 0.00025 0.00009 2.62837 R16 2.05350 0.00000 0.00001 0.00000 0.00001 2.05351 R17 2.05049 0.00001 0.00022 -0.00016 0.00007 2.05056 R18 2.64241 -0.00001 0.00038 -0.00020 0.00018 2.64259 R19 2.64773 0.00008 0.00048 0.00019 0.00067 2.64841 R20 2.63806 0.00002 0.00008 0.00015 0.00023 2.63829 R21 2.05635 0.00003 0.00004 0.00000 0.00004 2.05639 R22 2.63651 0.00002 -0.00006 -0.00004 -0.00010 2.63641 R23 2.05373 -0.00001 0.00001 -0.00004 -0.00004 2.05369 R24 2.64084 0.00000 0.00013 -0.00002 0.00010 2.64095 R25 2.05379 0.00000 -0.00001 0.00001 0.00000 2.05379 R26 2.63347 -0.00005 -0.00019 -0.00005 -0.00024 2.63323 R27 2.05381 0.00001 0.00000 0.00000 0.00000 2.05382 R28 2.05176 -0.00001 -0.00015 -0.00003 -0.00018 2.05158 R29 1.83493 0.00003 -0.00044 0.00028 -0.00015 1.83478 A1 1.97290 0.00015 0.00058 0.00119 0.00176 1.97466 A2 1.84667 -0.00059 -0.00317 -0.00282 -0.00598 1.84069 A3 1.86352 0.00028 0.00146 0.00302 0.00448 1.86800 A4 1.96048 0.00032 0.00160 -0.00135 0.00025 1.96073 A5 1.89644 -0.00022 -0.00073 0.00104 0.00030 1.89674 A6 1.92111 0.00006 0.00024 -0.00098 -0.00073 1.92038 A7 2.06760 -0.00008 -0.00233 -0.00019 -0.00252 2.06508 A8 2.09873 0.00025 0.00244 0.00001 0.00246 2.10119 A9 2.11632 -0.00017 -0.00013 0.00026 0.00013 2.11645 A10 2.15097 0.00015 -0.00106 0.00032 -0.00075 2.15022 A11 2.05120 -0.00005 0.00061 0.00035 0.00096 2.05215 A12 2.08078 -0.00010 0.00056 -0.00068 -0.00012 2.08065 A13 2.09700 0.00007 -0.00027 0.00039 0.00012 2.09711 A14 2.09093 0.00023 0.00055 0.00077 0.00131 2.09225 A15 2.09458 -0.00030 -0.00025 -0.00113 -0.00138 2.09320 A16 2.09782 -0.00001 -0.00033 0.00016 -0.00017 2.09765 A17 2.08996 0.00001 0.00034 -0.00011 0.00023 2.09020 A18 2.09540 0.00000 -0.00001 -0.00006 -0.00006 2.09533 A19 2.09434 -0.00003 0.00045 -0.00034 0.00011 2.09445 A20 2.09400 0.00003 -0.00016 0.00026 0.00010 2.09411 A21 2.09484 0.00000 -0.00030 0.00008 -0.00021 2.09463 A22 2.09340 -0.00002 -0.00001 -0.00004 -0.00005 2.09335 A23 2.09625 -0.00002 -0.00025 -0.00012 -0.00036 2.09589 A24 2.09353 0.00004 0.00026 0.00015 0.00042 2.09395 A25 2.10301 0.00009 -0.00039 0.00051 0.00012 2.10313 A26 2.06422 -0.00005 0.00005 -0.00020 -0.00015 2.06407 A27 2.11594 -0.00004 0.00034 -0.00031 0.00003 2.11597 A28 2.10306 -0.00002 0.00037 -0.00007 0.00030 2.10336 A29 2.10106 -0.00001 -0.00004 -0.00009 -0.00013 2.10093 A30 2.07903 0.00003 -0.00034 0.00014 -0.00020 2.07883 A31 2.10524 -0.00002 0.00036 -0.00022 0.00014 2.10538 A32 2.08727 0.00001 -0.00026 0.00007 -0.00018 2.08709 A33 2.09068 0.00001 -0.00011 0.00015 0.00004 2.09071 A34 2.09323 -0.00001 -0.00025 0.00008 -0.00016 2.09306 A35 2.09218 -0.00001 0.00008 -0.00009 -0.00002 2.09216 A36 2.09776 0.00002 0.00017 0.00001 0.00018 2.09794 A37 2.09053 0.00003 0.00006 0.00012 0.00018 2.09071 A38 2.09635 0.00000 0.00004 0.00000 0.00004 2.09639 A39 2.09631 -0.00003 -0.00010 -0.00012 -0.00022 2.09609 A40 2.09781 0.00000 0.00025 -0.00018 0.00007 2.09788 A41 2.09489 0.00000 0.00000 -0.00001 -0.00001 2.09489 A42 2.09047 0.00000 -0.00025 0.00019 -0.00006 2.09041 A43 2.10053 -0.00002 -0.00008 0.00005 -0.00004 2.10049 A44 2.08019 0.00002 0.00028 0.00000 0.00028 2.08048 A45 2.10246 0.00000 -0.00020 -0.00004 -0.00024 2.10222 A46 1.86290 0.00004 -0.00247 0.00093 -0.00155 1.86135 D1 3.02013 -0.00007 -0.01628 -0.00075 -0.01703 3.00310 D2 -0.08697 0.00001 -0.01602 -0.00338 -0.01939 -0.10636 D3 -1.11057 0.00001 -0.01612 -0.00366 -0.01978 -1.13035 D4 2.06552 0.00010 -0.01586 -0.00629 -0.02214 2.04338 D5 0.93579 -0.00007 -0.01669 -0.00472 -0.02141 0.91438 D6 -2.17130 0.00001 -0.01642 -0.00734 -0.02377 -2.19508 D7 -1.83038 -0.00032 -0.01880 -0.01936 -0.03816 -1.86854 D8 1.32137 -0.00030 -0.01816 -0.01751 -0.03568 1.28570 D9 2.36458 0.00011 -0.01625 -0.01556 -0.03182 2.33277 D10 -0.76685 0.00012 -0.01562 -0.01372 -0.02934 -0.79618 D11 0.23488 -0.00003 -0.01710 -0.01417 -0.03127 0.20362 D12 -2.89655 -0.00001 -0.01646 -0.01232 -0.02879 -2.92533 D13 -2.98639 0.00008 0.02315 0.01101 0.03416 -2.95223 D14 -0.82608 0.00006 0.02270 0.00973 0.03243 -0.79365 D15 1.28954 0.00004 0.02303 0.00946 0.03248 1.32202 D16 0.08453 0.00003 0.01344 -0.00102 0.01242 0.09696 D17 -3.03303 0.00001 0.00826 -0.00073 0.00752 -3.02550 D18 -3.09192 -0.00005 0.01322 0.00163 0.01485 -3.07707 D19 0.07371 -0.00007 0.00804 0.00191 0.00995 0.08366 D20 -3.11193 -0.00003 -0.00570 0.00004 -0.00566 -3.11759 D21 0.06905 -0.00005 -0.00640 -0.00071 -0.00710 0.06195 D22 0.00524 -0.00001 -0.00044 -0.00023 -0.00067 0.00457 D23 -3.09696 -0.00003 -0.00113 -0.00098 -0.00211 -3.09908 D24 3.11261 0.00003 0.00409 -0.00012 0.00397 3.11658 D25 -0.02460 0.00003 0.00357 -0.00001 0.00357 -0.02103 D26 -0.00595 0.00001 -0.00085 0.00013 -0.00071 -0.00667 D27 3.14002 0.00001 -0.00136 0.00025 -0.00111 3.13891 D28 0.00037 0.00000 0.00095 0.00028 0.00124 0.00161 D29 -3.13705 0.00001 0.00155 0.00013 0.00168 -3.13537 D30 3.10249 0.00003 0.00167 0.00108 0.00275 3.10523 D31 -0.03493 0.00004 0.00227 0.00092 0.00319 -0.03174 D32 -0.00534 0.00001 -0.00019 -0.00025 -0.00043 -0.00578 D33 3.13931 0.00001 -0.00050 0.00025 -0.00025 3.13907 D34 3.13206 0.00000 -0.00079 -0.00009 -0.00087 3.13119 D35 -0.00647 0.00000 -0.00110 0.00041 -0.00069 -0.00716 D36 0.00464 -0.00001 -0.00110 0.00015 -0.00095 0.00369 D37 -3.13821 -0.00001 -0.00044 -0.00026 -0.00070 -3.13891 D38 -3.14002 -0.00001 -0.00078 -0.00035 -0.00113 -3.14115 D39 0.00032 -0.00001 -0.00013 -0.00076 -0.00089 -0.00057 D40 0.00104 0.00000 0.00162 -0.00010 0.00152 0.00256 D41 3.13812 0.00000 0.00215 -0.00022 0.00193 3.14005 D42 -3.13930 0.00000 0.00096 0.00031 0.00128 -3.13802 D43 -0.00222 0.00000 0.00150 0.00019 0.00169 -0.00053 D44 -3.13450 0.00001 0.00175 0.00070 0.00245 -3.13205 D45 0.00554 0.00001 0.00067 0.00129 0.00196 0.00751 D46 -0.00294 -0.00001 0.00112 -0.00112 0.00000 -0.00294 D47 3.13710 -0.00001 0.00005 -0.00053 -0.00049 3.13662 D48 3.12956 -0.00001 -0.00135 -0.00106 -0.00240 3.12715 D49 -0.01033 -0.00001 -0.00155 -0.00148 -0.00303 -0.01336 D50 -0.00201 0.00001 -0.00072 0.00076 0.00004 -0.00198 D51 3.14129 0.00001 -0.00093 0.00034 -0.00059 3.14070 D52 0.00535 0.00001 -0.00089 0.00090 0.00001 0.00536 D53 3.13979 0.00001 -0.00052 0.00054 0.00002 3.13980 D54 -3.13469 0.00000 0.00019 0.00031 0.00050 -3.13419 D55 -0.00025 0.00000 0.00056 -0.00005 0.00051 0.00025 D56 -0.00277 0.00000 0.00025 -0.00031 -0.00006 -0.00284 D57 3.13725 0.00000 0.00048 -0.00035 0.00013 3.13738 D58 -3.13719 0.00000 -0.00012 0.00005 -0.00007 -3.13726 D59 0.00284 0.00000 0.00011 0.00002 0.00012 0.00296 D60 -0.00215 0.00000 0.00014 -0.00004 0.00010 -0.00205 D61 -3.13833 0.00001 0.00050 0.00015 0.00064 -3.13768 D62 3.14100 0.00000 -0.00009 0.00000 -0.00009 3.14091 D63 0.00483 0.00000 0.00027 0.00019 0.00045 0.00528 D64 0.00457 0.00000 0.00010 -0.00019 -0.00009 0.00448 D65 -3.13876 0.00000 0.00030 0.00024 0.00054 -3.13821 D66 3.14076 -0.00001 -0.00025 -0.00038 -0.00063 3.14012 D67 -0.00257 -0.00001 -0.00005 0.00005 0.00000 -0.00256 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.114657 0.001800 NO RMS Displacement 0.023521 0.001200 NO Predicted change in Energy=-1.508261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006613 -0.081877 -0.006503 2 6 0 0.029646 0.135707 1.530405 3 6 0 1.350478 0.097874 2.233123 4 6 0 2.577362 -0.011704 1.558748 5 6 0 3.769892 -0.070075 2.279105 6 6 0 3.750342 -0.021838 3.674186 7 6 0 2.533137 0.092273 4.352884 8 6 0 1.342216 0.153194 3.636980 9 1 0 0.385832 0.240388 4.142137 10 1 0 2.516550 0.132449 5.438686 11 1 0 4.681716 -0.069956 4.232484 12 1 0 4.716005 -0.148985 1.750517 13 1 0 2.599383 -0.015401 0.475061 14 8 0 -1.009626 0.298384 2.145636 15 6 0 -1.391355 -0.210569 -0.567418 16 6 0 -1.873541 -1.451759 -0.994578 17 6 0 -3.160056 -1.571339 -1.523477 18 6 0 -3.974226 -0.443927 -1.635051 19 6 0 -3.498492 0.800551 -1.213105 20 6 0 -2.216277 0.916792 -0.680090 21 1 0 -1.843787 1.881003 -0.348160 22 1 0 -4.130774 1.680744 -1.294865 23 1 0 -4.974795 -0.532789 -2.049944 24 1 0 -3.521692 -2.541669 -1.853232 25 1 0 -1.237835 -2.331362 -0.914955 26 8 0 0.716047 1.034180 -0.561379 27 1 0 0.564731 1.011115 -1.520161 28 1 0 0.555928 -1.017210 -0.208703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552404 0.000000 3 C 2.618055 1.496610 0.000000 4 C 3.010596 2.552135 1.404291 0.000000 5 C 4.403001 3.819992 2.425672 1.394435 0.000000 6 C 5.250389 4.296998 2.801846 2.418897 1.396052 7 C 5.041618 3.773028 2.427365 2.796420 2.420017 8 C 3.887681 2.482097 1.404971 2.423185 2.790571 9 H 4.178382 2.637986 2.143639 3.397095 3.875453 10 H 5.999650 4.632425 3.411239 3.883091 3.405119 11 H 6.310764 5.383798 3.888799 3.403023 2.155716 12 H 5.026927 4.700155 3.408903 2.151607 1.086628 13 H 2.637950 2.782110 2.159486 1.083918 2.151199 14 O 2.410196 1.218630 2.370222 3.647887 4.795557 15 C 1.511787 2.557345 3.931389 4.506756 5.895838 16 C 2.527419 3.538037 4.818061 5.329519 6.668912 17 C 3.814119 4.734385 6.102724 6.697055 8.045968 18 C 4.316286 5.136835 6.603695 7.301402 8.685145 19 C 3.810555 4.518476 5.990222 6.727476 8.110668 20 C 2.528299 3.246622 4.677519 5.371544 6.750182 21 H 2.719119 3.175660 4.477265 5.173510 6.497894 22 H 4.678106 5.261025 6.707928 7.483754 8.846420 23 H 5.403091 6.189525 7.664952 8.386255 9.768537 24 H 4.680804 5.588322 6.885022 7.432415 8.737974 25 H 2.726558 3.697664 4.744570 5.104483 6.355530 26 O 1.434143 2.377806 3.014700 3.008871 4.314360 27 H 1.948663 3.218479 3.941897 3.817922 5.086890 28 H 1.103395 2.151902 2.799506 2.867250 4.173226 6 7 8 9 10 6 C 0.000000 7 C 1.398299 0.000000 8 C 2.414765 1.390871 0.000000 9 H 3.407003 2.162700 1.085107 0.000000 10 H 2.158589 1.086671 2.150729 2.496528 0.000000 11 H 1.086954 2.158056 3.399512 4.308027 2.486731 12 H 2.156194 3.405206 3.877177 4.962041 4.303416 13 H 3.399875 3.879884 3.406850 4.291001 4.966518 14 O 5.009621 4.179186 2.788611 2.436531 4.827590 15 C 6.668123 6.301010 5.028091 5.053876 7.173749 16 C 7.447824 7.099168 5.862448 5.861226 7.947924 17 C 8.784660 8.349352 7.062209 6.924945 9.143220 18 C 9.382702 8.859382 7.511020 7.270096 9.617699 19 C 8.781089 8.237866 6.882939 6.639305 8.992965 20 C 7.445891 6.969045 5.646508 5.521084 7.775234 21 H 7.148031 6.667596 5.386769 5.274996 7.453695 22 H 9.471127 8.878515 7.523970 7.213553 9.587745 23 H 10.447715 9.887161 8.527386 8.226542 10.613311 24 H 9.475462 9.061704 7.814238 7.678088 9.837853 25 H 7.160728 6.916962 5.792218 5.901218 7.780393 26 O 5.316214 5.323438 4.335256 4.781445 6.328958 27 H 6.180319 6.261913 5.285510 5.717311 7.280604 28 H 5.125609 5.093956 4.096019 4.532140 6.087590 11 12 13 14 15 11 H 0.000000 12 H 2.483461 0.000000 13 H 4.296198 2.474818 0.000000 14 O 6.073054 5.756658 3.989264 0.000000 15 C 7.742159 6.532722 4.129266 2.786650 0.000000 16 C 8.497232 7.256368 4.922399 3.697336 1.398400 17 C 9.842694 8.647223 6.291759 4.645709 2.427766 18 C 10.463897 9.331086 6.917264 4.861427 2.804553 19 C 9.865497 8.784226 6.379636 4.210435 2.424727 20 C 8.525806 7.422955 5.039240 3.134193 1.401476 21 H 8.207968 7.180263 4.900592 3.069125 2.151149 22 H 10.548769 9.533507 7.162720 4.846600 3.407442 23 H 11.529585 10.416449 8.000719 5.832350 3.891369 24 H 10.509101 9.304386 7.019298 5.510656 3.409646 25 H 8.164017 6.878642 4.692554 4.041641 2.154557 26 O 6.318763 4.769110 2.392234 3.293520 2.447566 27 H 7.156201 5.410752 3.028936 4.052734 2.495296 28 H 6.135435 4.679594 2.376313 3.118438 2.138050 16 17 18 19 20 16 C 0.000000 17 C 1.396122 0.000000 18 C 2.416363 1.395127 0.000000 19 C 2.785879 2.415932 1.397528 0.000000 20 C 2.413795 2.791562 2.419481 1.393446 0.000000 21 H 3.395004 3.877190 3.405900 2.157210 1.085647 22 H 3.872706 3.401558 2.157420 1.086833 2.151016 23 H 3.402364 2.156161 1.086817 2.158139 3.403999 24 H 2.154436 1.086766 2.157061 3.403048 3.878315 25 H 1.088192 2.154732 3.401291 3.874060 3.400444 26 O 3.615733 4.768494 5.033511 4.271027 2.937073 27 H 3.505304 4.532452 4.767858 4.080246 2.906652 28 H 2.590125 3.980481 4.783870 4.555370 3.412871 21 22 23 24 25 21 H 0.000000 22 H 2.483277 0.000000 23 H 4.304146 2.486412 0.000000 24 H 4.963934 4.302503 2.487127 0.000000 25 H 4.293304 4.960889 4.299760 2.478023 0.000000 26 O 2.704686 4.944464 6.087438 5.693331 3.907626 27 H 2.816248 4.748361 5.775003 5.425133 3.845474 28 H 3.765331 5.515784 5.849250 4.653540 2.333104 26 27 28 26 O 0.000000 27 H 0.970923 0.000000 28 H 2.087635 2.415388 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 0.478743 -0.729485 -0.011830 2 6 0 -0.484161 0.483367 0.096635 3 6 0 -1.956167 0.232470 -0.003813 4 6 0 -2.513548 -1.054341 -0.077818 5 6 0 -3.893514 -1.214107 -0.198715 6 6 0 -4.727897 -0.095956 -0.248744 7 6 0 -4.181046 1.188603 -0.170619 8 6 0 -2.805190 1.351038 -0.047508 9 1 0 -2.358316 2.337979 0.013399 10 1 0 -4.829500 2.059835 -0.206918 11 1 0 -5.802916 -0.224266 -0.345386 12 1 0 -4.318433 -2.212914 -0.249605 13 1 0 -1.872541 -1.925395 -0.005336 14 8 0 -0.042282 1.611681 0.225902 15 6 0 1.934229 -0.327672 -0.086710 16 6 0 2.639071 -0.433605 -1.289831 17 6 0 3.986294 -0.073935 -1.358990 18 6 0 4.642154 0.390174 -0.218451 19 6 0 3.945427 0.496078 0.988380 20 6 0 2.599283 0.142119 1.053963 21 1 0 2.053333 0.225762 1.988613 22 1 0 4.451561 0.860602 1.878412 23 1 0 5.691884 0.667300 -0.267859 24 1 0 4.522629 -0.162777 -2.300006 25 1 0 2.131491 -0.801878 -2.179156 26 8 0 0.196644 -1.545308 1.133429 27 1 0 0.900173 -2.212852 1.179516 28 1 0 0.213673 -1.270868 -0.936018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6495035 0.2517641 0.2416363 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7666678507 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.027224 0.000172 -0.000266 Ang= 3.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.147045229 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0095 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 -0.000257711 -0.000407780 -0.000025642 2 6 -0.000049395 0.000120204 -0.000035021 3 6 0.000178108 0.000146915 -0.000082074 4 6 -0.000268574 -0.000062158 0.000129846 5 6 0.000018426 -0.000036619 -0.000073601 6 6 0.000028131 -0.000005170 0.000057783 7 6 0.000013043 -0.000005130 0.000022811 8 6 -0.000020867 0.000014266 -0.000084010 9 1 0.000001063 -0.000017947 0.000024741 10 1 -0.000019315 0.000004821 -0.000004451 11 1 0.000002102 0.000012094 0.000001883 12 1 -0.000015797 -0.000009512 -0.000018595 13 1 0.000128161 0.000045017 0.000043343 14 8 0.000053691 -0.000037531 0.000127921 15 6 0.000077124 -0.000057395 0.000099340 16 6 0.000168345 0.000007733 -0.000076241 17 6 -0.000034119 0.000036691 -0.000021181 18 6 0.000021462 -0.000041780 0.000012323 19 6 0.000029577 0.000085310 0.000021532 20 6 -0.000025744 0.000013234 0.000005842 21 1 -0.000009360 0.000007762 0.000004248 22 1 0.000000311 -0.000005693 0.000003135 23 1 -0.000001137 -0.000002104 0.000002016 24 1 0.000007456 0.000000948 0.000004012 25 1 -0.000016284 0.000003485 0.000018082 26 8 0.000006950 0.000098273 0.000047492 27 1 0.000098859 0.000125152 -0.000161310 28 1 -0.000114508 -0.000033086 -0.000044226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407780 RMS 0.000085622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000320266 RMS 0.000065515 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 3 2 4 5 6 7 8 9 DE= -2.72D-05 DEPred=-1.51D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.2580D-01 3.4277D-01 Trust test= 1.80D+00 RLast= 1.14D-01 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00144 0.00476 0.00713 0.01036 0.01530 Eigenvalues --- 0.01698 0.01964 0.02070 0.02110 0.02113 Eigenvalues --- 0.02124 0.02131 0.02134 0.02138 0.02142 Eigenvalues --- 0.02147 0.02148 0.02149 0.02151 0.02153 Eigenvalues --- 0.02158 0.02171 0.03865 0.06010 0.06494 Eigenvalues --- 0.09027 0.15522 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16032 0.17495 0.19322 0.20141 0.21998 Eigenvalues --- 0.22007 0.22017 0.22098 0.23355 0.23877 Eigenvalues --- 0.24860 0.25001 0.25760 0.28105 0.30852 Eigenvalues --- 0.33243 0.34427 0.35033 0.35069 0.35173 Eigenvalues --- 0.35173 0.35199 0.35211 0.35219 0.35236 Eigenvalues --- 0.35419 0.35496 0.37839 0.41428 0.41817 Eigenvalues --- 0.41995 0.42403 0.44076 0.45349 0.45607 Eigenvalues --- 0.45904 0.46231 0.46309 0.46429 0.46717 Eigenvalues --- 0.47100 0.54227 0.96756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.38870003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49967 -0.82797 0.21134 0.08571 0.03126 Iteration 1 RMS(Cart)= 0.01250965 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00006969 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93362 0.00013 0.00005 0.00020 0.00025 2.93387 R2 2.85686 -0.00023 -0.00045 -0.00021 -0.00065 2.85621 R3 2.71014 0.00027 0.00059 0.00065 0.00124 2.71138 R4 2.08511 -0.00002 -0.00028 -0.00005 -0.00034 2.08478 R5 2.82818 0.00005 0.00083 -0.00053 0.00030 2.82848 R6 2.30288 0.00001 -0.00013 0.00001 -0.00012 2.30276 R7 2.65373 -0.00015 -0.00014 -0.00022 -0.00036 2.65336 R8 2.65501 -0.00002 -0.00009 -0.00003 -0.00012 2.65489 R9 2.63510 0.00000 0.00004 -0.00004 0.00001 2.63511 R10 2.04831 -0.00004 -0.00015 0.00010 -0.00004 2.04826 R11 2.63816 0.00004 0.00006 0.00004 0.00011 2.63826 R12 2.05343 0.00000 -0.00002 0.00000 -0.00002 2.05341 R13 2.64240 -0.00001 -0.00015 0.00017 0.00002 2.64242 R14 2.05405 0.00000 0.00004 -0.00004 0.00000 2.05405 R15 2.62837 0.00002 0.00012 -0.00010 0.00002 2.62839 R16 2.05351 0.00000 0.00000 -0.00002 -0.00002 2.05349 R17 2.05056 0.00001 -0.00001 0.00006 0.00005 2.05060 R18 2.64259 -0.00007 -0.00011 0.00005 -0.00007 2.64253 R19 2.64841 0.00003 0.00009 0.00016 0.00025 2.64866 R20 2.63829 0.00002 0.00003 0.00011 0.00014 2.63843 R21 2.05639 -0.00001 0.00004 -0.00011 -0.00006 2.05632 R22 2.63641 0.00000 0.00005 -0.00014 -0.00009 2.63631 R23 2.05369 0.00000 -0.00003 0.00003 0.00000 2.05369 R24 2.64095 0.00004 -0.00002 0.00018 0.00017 2.64111 R25 2.05379 0.00000 0.00000 0.00001 0.00001 2.05380 R26 2.63323 -0.00005 -0.00007 -0.00011 -0.00018 2.63305 R27 2.05382 -0.00001 0.00001 -0.00004 -0.00003 2.05379 R28 2.05158 0.00000 0.00001 -0.00010 -0.00008 2.05149 R29 1.83478 0.00014 0.00016 0.00003 0.00020 1.83498 A1 1.97466 0.00011 0.00032 0.00060 0.00091 1.97557 A2 1.84069 -0.00021 -0.00240 -0.00005 -0.00245 1.83824 A3 1.86800 0.00009 0.00221 -0.00048 0.00174 1.86974 A4 1.96073 0.00005 -0.00009 0.00002 -0.00008 1.96065 A5 1.89674 -0.00010 -0.00020 -0.00002 -0.00022 1.89652 A6 1.92038 0.00006 0.00025 -0.00010 0.00016 1.92053 A7 2.06508 0.00009 0.00002 -0.00015 -0.00012 2.06496 A8 2.10119 0.00011 0.00048 0.00041 0.00090 2.10209 A9 2.11645 -0.00020 -0.00053 -0.00022 -0.00075 2.11571 A10 2.15022 0.00016 0.00059 -0.00004 0.00056 2.15078 A11 2.05215 -0.00013 -0.00016 -0.00023 -0.00038 2.05177 A12 2.08065 -0.00003 -0.00045 0.00025 -0.00019 2.08046 A13 2.09711 0.00005 0.00027 -0.00005 0.00021 2.09733 A14 2.09225 0.00010 0.00103 -0.00004 0.00099 2.09324 A15 2.09320 -0.00015 -0.00128 0.00007 -0.00121 2.09199 A16 2.09765 0.00001 0.00004 -0.00003 0.00001 2.09766 A17 2.09020 -0.00003 -0.00002 -0.00019 -0.00021 2.08999 A18 2.09533 0.00002 -0.00002 0.00022 0.00019 2.09553 A19 2.09445 -0.00006 -0.00017 -0.00005 -0.00022 2.09423 A20 2.09411 0.00003 0.00017 -0.00004 0.00013 2.09424 A21 2.09463 0.00003 0.00000 0.00008 0.00008 2.09471 A22 2.09335 -0.00001 -0.00006 0.00007 0.00002 2.09336 A23 2.09589 0.00003 -0.00010 0.00022 0.00012 2.09601 A24 2.09395 -0.00001 0.00016 -0.00029 -0.00014 2.09381 A25 2.10313 0.00004 0.00037 -0.00020 0.00017 2.10330 A26 2.06407 0.00000 -0.00017 0.00027 0.00010 2.06417 A27 2.11597 -0.00004 -0.00019 -0.00008 -0.00027 2.11570 A28 2.10336 -0.00005 -0.00013 0.00004 -0.00009 2.10327 A29 2.10093 -0.00002 -0.00006 -0.00001 -0.00008 2.10085 A30 2.07883 0.00007 0.00018 -0.00004 0.00014 2.07897 A31 2.10538 -0.00006 -0.00016 -0.00001 -0.00018 2.10521 A32 2.08709 0.00003 0.00009 0.00000 0.00008 2.08717 A33 2.09071 0.00003 0.00008 0.00002 0.00009 2.09081 A34 2.09306 0.00001 0.00001 0.00001 0.00002 2.09309 A35 2.09216 -0.00001 -0.00010 0.00006 -0.00004 2.09212 A36 2.09794 0.00000 0.00008 -0.00006 0.00002 2.09796 A37 2.09071 0.00002 0.00010 0.00005 0.00015 2.09086 A38 2.09639 -0.00002 0.00003 -0.00015 -0.00012 2.09627 A39 2.09609 -0.00001 -0.00013 0.00010 -0.00003 2.09606 A40 2.09788 -0.00004 -0.00009 -0.00005 -0.00014 2.09774 A41 2.09489 0.00002 0.00003 0.00001 0.00005 2.09493 A42 2.09041 0.00002 0.00005 0.00004 0.00009 2.09050 A43 2.10049 -0.00001 -0.00005 0.00004 0.00000 2.10049 A44 2.08048 0.00001 0.00006 0.00009 0.00015 2.08062 A45 2.10222 -0.00001 -0.00001 -0.00013 -0.00015 2.10207 A46 1.86135 0.00032 0.00089 0.00070 0.00159 1.86294 D1 3.00310 0.00004 0.00133 0.00264 0.00398 3.00708 D2 -0.10636 0.00003 0.00185 0.00110 0.00296 -0.10340 D3 -1.13035 0.00002 -0.00025 0.00299 0.00274 -1.12761 D4 2.04338 0.00001 0.00027 0.00145 0.00172 2.04510 D5 0.91438 0.00003 -0.00008 0.00263 0.00254 0.91692 D6 -2.19508 0.00002 0.00044 0.00109 0.00152 -2.19355 D7 -1.86854 -0.00015 -0.01059 -0.00777 -0.01837 -1.88690 D8 1.28570 -0.00013 -0.00946 -0.00698 -0.01644 1.26926 D9 2.33277 0.00001 -0.00764 -0.00814 -0.01578 2.31699 D10 -0.79618 0.00003 -0.00650 -0.00735 -0.01385 -0.81003 D11 0.20362 -0.00003 -0.00776 -0.00801 -0.01577 0.18784 D12 -2.92533 -0.00001 -0.00662 -0.00722 -0.01384 -2.93918 D13 -2.95223 -0.00002 0.00403 0.00164 0.00567 -2.94656 D14 -0.79365 0.00001 0.00274 0.00235 0.00509 -0.78855 D15 1.32202 -0.00004 0.00260 0.00227 0.00487 1.32689 D16 0.09696 -0.00004 -0.00170 -0.00381 -0.00551 0.09145 D17 -3.02550 -0.00001 -0.00164 -0.00291 -0.00454 -3.03005 D18 -3.07707 -0.00003 -0.00220 -0.00225 -0.00445 -3.08152 D19 0.08366 0.00000 -0.00214 -0.00134 -0.00348 0.08018 D20 -3.11759 0.00003 -0.00023 0.00081 0.00058 -3.11701 D21 0.06195 0.00005 -0.00089 0.00168 0.00078 0.06273 D22 0.00457 0.00000 -0.00029 -0.00012 -0.00041 0.00416 D23 -3.09908 0.00002 -0.00096 0.00076 -0.00020 -3.09928 D24 3.11658 -0.00002 0.00037 -0.00060 -0.00024 3.11634 D25 -0.02103 -0.00001 0.00042 -0.00060 -0.00018 -0.02121 D26 -0.00667 0.00001 0.00041 0.00027 0.00068 -0.00599 D27 3.13891 0.00001 0.00046 0.00027 0.00074 3.13964 D28 0.00161 -0.00001 -0.00010 -0.00007 -0.00017 0.00143 D29 -3.13537 0.00000 0.00032 -0.00005 0.00027 -3.13510 D30 3.10523 -0.00002 0.00061 -0.00095 -0.00033 3.10490 D31 -0.03174 -0.00001 0.00104 -0.00093 0.00011 -0.03163 D32 -0.00578 0.00001 0.00038 0.00011 0.00049 -0.00528 D33 3.13907 0.00001 0.00055 0.00000 0.00055 3.13962 D34 3.13119 0.00000 -0.00004 0.00009 0.00005 3.13123 D35 -0.00716 0.00000 0.00013 -0.00002 0.00011 -0.00705 D36 0.00369 0.00000 -0.00027 0.00004 -0.00023 0.00347 D37 -3.13891 0.00000 -0.00042 0.00008 -0.00034 -3.13925 D38 -3.14115 0.00000 -0.00044 0.00015 -0.00028 -3.14143 D39 -0.00057 -0.00001 -0.00059 0.00019 -0.00039 -0.00096 D40 0.00256 -0.00001 -0.00013 -0.00023 -0.00036 0.00220 D41 3.14005 -0.00001 -0.00018 -0.00024 -0.00042 3.13963 D42 -3.13802 -0.00001 0.00002 -0.00027 -0.00025 -3.13827 D43 -0.00053 -0.00001 -0.00003 -0.00028 -0.00031 -0.00084 D44 -3.13205 0.00001 0.00026 0.00109 0.00135 -3.13070 D45 0.00751 0.00002 0.00070 0.00119 0.00189 0.00939 D46 -0.00294 -0.00001 -0.00086 0.00031 -0.00055 -0.00350 D47 3.13662 0.00000 -0.00043 0.00041 -0.00002 3.13659 D48 3.12715 -0.00001 -0.00050 -0.00056 -0.00105 3.12610 D49 -0.01336 -0.00001 -0.00067 -0.00093 -0.00161 -0.01497 D50 -0.00198 0.00002 0.00063 0.00023 0.00085 -0.00112 D51 3.14070 0.00001 0.00045 -0.00015 0.00030 3.14100 D52 0.00536 0.00000 0.00063 -0.00084 -0.00020 0.00516 D53 3.13980 0.00001 0.00045 -0.00010 0.00035 3.14016 D54 -3.13419 -0.00001 0.00020 -0.00094 -0.00073 -3.13493 D55 0.00025 -0.00001 0.00001 -0.00020 -0.00018 0.00007 D56 -0.00284 0.00001 -0.00016 0.00083 0.00066 -0.00217 D57 3.13738 0.00000 -0.00017 0.00066 0.00049 3.13788 D58 -3.13726 0.00000 0.00002 0.00008 0.00011 -3.13715 D59 0.00296 0.00000 0.00002 -0.00008 -0.00006 0.00290 D60 -0.00205 -0.00001 -0.00007 -0.00030 -0.00037 -0.00242 D61 -3.13768 0.00000 0.00015 -0.00035 -0.00020 -3.13789 D62 3.14091 0.00000 -0.00006 -0.00013 -0.00020 3.14072 D63 0.00528 0.00000 0.00015 -0.00019 -0.00003 0.00525 D64 0.00448 -0.00001 -0.00016 -0.00023 -0.00040 0.00408 D65 -3.13821 0.00000 0.00001 0.00015 0.00017 -3.13805 D66 3.14012 -0.00001 -0.00038 -0.00018 -0.00056 3.13956 D67 -0.00256 0.00000 -0.00020 0.00021 0.00000 -0.00256 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.054210 0.001800 NO RMS Displacement 0.012512 0.001200 NO Predicted change in Energy=-2.713595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005264 -0.089679 -0.004693 2 6 0 0.029351 0.133896 1.531473 3 6 0 1.350855 0.098428 2.233390 4 6 0 2.577012 -0.020511 1.559679 5 6 0 3.769740 -0.076640 2.279894 6 6 0 3.751111 -0.016615 3.674587 7 6 0 2.534448 0.106495 4.352706 8 6 0 1.343442 0.164865 3.636707 9 1 0 0.387568 0.258510 4.141728 10 1 0 2.518198 0.155558 5.438138 11 1 0 4.682600 -0.062494 4.232882 12 1 0 4.715219 -0.162601 1.751298 13 1 0 2.599765 -0.033143 0.476097 14 8 0 -1.008782 0.300375 2.147485 15 6 0 -1.392441 -0.214871 -0.566123 16 6 0 -1.871401 -1.451728 -1.009078 17 6 0 -3.157477 -1.567529 -1.540081 18 6 0 -3.974230 -0.440742 -1.637578 19 6 0 -3.501478 0.799662 -1.200272 20 6 0 -2.219730 0.912165 -0.665583 21 1 0 -1.849655 1.873044 -0.321648 22 1 0 -4.135802 1.679301 -1.271266 23 1 0 -4.974563 -0.526855 -2.053632 24 1 0 -3.516851 -2.534513 -1.881918 25 1 0 -1.233870 -2.330839 -0.939772 26 8 0 0.718722 1.023861 -0.561160 27 1 0 0.564890 1.003749 -1.519714 28 1 0 0.551518 -1.026953 -0.205217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552537 0.000000 3 C 2.618208 1.496769 0.000000 4 C 3.010969 2.552491 1.404099 0.000000 5 C 4.403497 3.820336 2.425659 1.394439 0.000000 6 C 5.251077 4.297335 2.802056 2.418958 1.396108 7 C 5.042041 3.773011 2.427439 2.796237 2.419925 8 C 3.887841 2.481896 1.404909 2.422830 2.790375 9 H 4.178540 2.637666 2.143666 3.396836 3.875286 10 H 5.999949 4.632155 3.411212 3.882899 3.405111 11 H 6.311518 5.384135 3.889010 3.403128 2.155847 12 H 5.027176 4.700382 3.408738 2.151473 1.086615 13 H 2.639279 2.783657 2.159900 1.083895 2.150446 14 O 2.410871 1.218568 2.369820 3.647794 4.795201 15 C 1.511442 2.557937 3.932061 4.507036 5.896358 16 C 2.527022 3.547036 4.826957 5.332474 6.673131 17 C 3.813711 4.741853 6.110609 6.699712 8.049925 18 C 4.315777 5.138264 6.605424 7.301905 8.686095 19 C 3.810193 4.513583 5.985557 6.725924 8.108642 20 C 2.528055 3.239000 4.670683 5.369395 6.747394 21 H 2.719092 3.160594 4.463266 5.169170 6.492064 22 H 4.677812 5.252821 6.699640 7.481008 8.842605 23 H 5.402587 6.191020 7.666840 8.386816 9.769595 24 H 4.680436 5.598857 6.896571 7.436394 8.743925 25 H 2.726284 3.711833 4.759317 5.109569 6.362686 26 O 1.434799 2.376212 3.010901 3.006978 4.311775 27 H 1.950399 3.217637 3.939941 3.818430 5.086780 28 H 1.103217 2.153212 2.802182 2.868869 4.175623 6 7 8 9 10 6 C 0.000000 7 C 1.398310 0.000000 8 C 2.414796 1.390883 0.000000 9 H 3.406954 2.162571 1.085132 0.000000 10 H 2.158665 1.086662 2.150649 2.496169 0.000000 11 H 1.086955 2.158118 3.399573 4.307976 2.486931 12 H 2.156352 3.405216 3.876968 4.961860 4.303594 13 H 3.399443 3.879673 3.406907 4.291356 4.966299 14 O 5.008903 4.177926 2.787311 2.434862 4.825863 15 C 6.669262 6.302270 5.029219 5.055333 7.175059 16 C 7.457138 7.112545 5.876386 5.878661 7.963576 17 C 8.793559 8.362135 7.075210 6.941521 9.158485 18 C 9.385088 8.862610 7.514153 7.274243 9.621484 19 C 8.776708 8.230944 6.875506 6.629818 8.984423 20 C 7.439802 6.959492 5.635987 5.507768 7.763751 21 H 7.135074 6.647603 5.364916 5.247248 7.429874 22 H 9.462610 8.865383 7.510249 7.195834 9.571500 23 H 10.450369 9.890780 8.530863 8.231144 10.617616 24 H 9.488826 9.080951 7.833538 7.702583 9.861112 25 H 7.176209 6.939102 5.815087 5.929202 7.806274 26 O 5.312206 5.318317 4.330155 4.776252 6.323262 27 H 6.178504 6.258557 5.281908 5.713033 7.276438 28 H 5.129431 5.098174 4.099751 4.535993 6.092095 11 12 13 14 15 11 H 0.000000 12 H 2.483817 0.000000 13 H 4.295638 2.473468 0.000000 14 O 6.072264 5.756345 3.990788 0.000000 15 C 7.743372 6.532740 4.130007 2.788610 0.000000 16 C 8.506648 7.257072 4.920310 3.711855 1.398366 17 C 9.851855 8.647910 6.290083 4.658766 2.427680 18 C 10.466427 9.331044 6.917454 4.865166 2.804402 19 C 9.861116 8.783611 6.381923 4.203605 2.424759 20 C 8.519805 7.422261 5.042278 3.123145 1.401609 21 H 8.195145 7.179034 4.905842 3.045812 2.151325 22 H 10.540101 9.532527 7.166143 4.833999 3.407513 23 H 11.532419 10.416432 8.000858 5.836190 3.891222 24 H 10.522959 9.305547 7.016415 5.528389 3.409571 25 H 8.179631 6.880027 4.688374 4.062648 2.154549 26 O 6.314693 4.767300 2.394052 3.293093 2.447752 27 H 7.154354 5.411573 3.033006 4.052102 2.495098 28 H 6.139442 4.680969 2.376376 3.119542 2.137454 16 17 18 19 20 16 C 0.000000 17 C 1.396197 0.000000 18 C 2.416401 1.395078 0.000000 19 C 2.786119 2.416072 1.397617 0.000000 20 C 2.413982 2.791595 2.419381 1.393351 0.000000 21 H 3.395164 3.877180 3.405745 2.157000 1.085603 22 H 3.872931 3.401660 2.157515 1.086817 2.150973 23 H 3.402366 2.156047 1.086822 2.158206 3.403904 24 H 2.154479 1.086766 2.157029 3.403175 3.878348 25 H 1.088158 2.154827 3.401320 3.874267 3.400615 26 O 3.610804 4.764295 5.032647 4.274203 2.942427 27 H 3.496517 4.524147 4.764877 4.083998 2.914109 28 H 2.587888 3.978785 4.783064 4.555593 3.413492 21 22 23 24 25 21 H 0.000000 22 H 2.483099 0.000000 23 H 4.303990 2.486512 0.000000 24 H 4.963924 4.302583 2.486986 0.000000 25 H 4.293472 4.961081 4.299748 2.478129 0.000000 26 O 2.715702 4.949773 6.086516 5.687398 3.899996 27 H 2.832148 4.755481 5.771772 5.413972 3.832930 28 H 3.766852 5.516452 5.848445 4.651418 2.329656 26 27 28 26 O 0.000000 27 H 0.971027 0.000000 28 H 2.088179 2.419056 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 0.479500 -0.727721 -0.000004 2 6 0 -0.484502 0.486502 0.082063 3 6 0 -1.956528 0.231793 -0.010544 4 6 0 -2.512857 -1.056410 -0.060783 5 6 0 -3.892872 -1.219727 -0.176321 6 6 0 -4.728609 -0.103471 -0.244384 7 6 0 -4.182699 1.182738 -0.190344 8 6 0 -2.806728 1.348501 -0.072952 9 1 0 -2.360816 2.336891 -0.031018 10 1 0 -4.831852 2.052721 -0.240986 11 1 0 -5.803723 -0.234465 -0.336268 12 1 0 -4.316618 -2.219796 -0.208499 13 1 0 -1.871864 -1.926137 0.026001 14 8 0 -0.044594 1.618139 0.185922 15 6 0 1.934865 -0.327890 -0.080651 16 6 0 2.647514 -0.479072 -1.274260 17 6 0 3.995432 -0.122589 -1.347752 18 6 0 4.643785 0.383932 -0.221112 19 6 0 3.939305 0.534711 0.976513 20 6 0 2.592747 0.183526 1.046360 21 1 0 2.040820 0.302060 1.973646 22 1 0 4.439737 0.932169 1.855585 23 1 0 5.693857 0.659119 -0.274055 24 1 0 4.537919 -0.246456 -2.281253 25 1 0 2.145538 -0.879777 -2.152635 26 8 0 0.194605 -1.517371 1.163584 27 1 0 0.899974 -2.181348 1.230534 28 1 0 0.216819 -1.290061 -0.912068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517648 0.2517417 0.2414753 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7602196251 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012737 0.000324 -0.000123 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -691.147050431 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0095 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 -0.000135885 0.000018295 -0.000034572 2 6 0.000140243 -0.000059851 -0.000009318 3 6 0.000037909 0.000078851 -0.000104234 4 6 -0.000039182 -0.000046124 0.000030626 5 6 0.000008252 -0.000005370 0.000023446 6 6 0.000016746 -0.000008618 0.000006310 7 6 0.000010486 -0.000007589 -0.000003711 8 6 -0.000017416 0.000015391 0.000028440 9 1 0.000016636 -0.000013031 -0.000000749 10 1 -0.000006886 0.000009792 0.000001964 11 1 0.000000234 -0.000001378 0.000000431 12 1 -0.000003958 -0.000018462 -0.000005026 13 1 0.000003616 0.000039694 0.000021844 14 8 -0.000100153 -0.000009320 0.000023776 15 6 0.000082862 -0.000011207 0.000050669 16 6 0.000077047 0.000043912 -0.000045699 17 6 -0.000045260 0.000018685 0.000009122 18 6 0.000016145 -0.000042789 -0.000018681 19 6 0.000036004 0.000044332 0.000024134 20 6 -0.000044871 -0.000002163 -0.000002349 21 1 -0.000003101 0.000017192 -0.000010646 22 1 -0.000002170 -0.000002276 -0.000000008 23 1 0.000000063 0.000002163 -0.000000147 24 1 0.000002960 0.000003564 -0.000001562 25 1 -0.000003822 -0.000002548 0.000014342 26 8 -0.000065452 0.000000895 0.000008202 27 1 0.000032386 -0.000009013 -0.000036394 28 1 -0.000013434 -0.000053029 0.000029791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140243 RMS 0.000038486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118204 RMS 0.000022642 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 2 4 5 6 7 8 9 10 DE= -5.20D-06 DEPred=-2.71D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.2580D-01 1.2490D-01 Trust test= 1.92D+00 RLast= 4.16D-02 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00159 0.00329 0.00706 0.01026 0.01507 Eigenvalues --- 0.01668 0.01967 0.02069 0.02106 0.02113 Eigenvalues --- 0.02125 0.02127 0.02134 0.02135 0.02139 Eigenvalues --- 0.02147 0.02148 0.02150 0.02152 0.02155 Eigenvalues --- 0.02164 0.02166 0.03844 0.06075 0.06541 Eigenvalues --- 0.09079 0.15640 0.15970 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16016 0.17016 0.19393 0.20505 0.21997 Eigenvalues --- 0.22005 0.22017 0.22132 0.23360 0.23781 Eigenvalues --- 0.24848 0.25039 0.26569 0.28230 0.30860 Eigenvalues --- 0.33148 0.34034 0.34801 0.35039 0.35172 Eigenvalues --- 0.35173 0.35189 0.35208 0.35216 0.35236 Eigenvalues --- 0.35434 0.35451 0.36979 0.41176 0.41818 Eigenvalues --- 0.42003 0.42234 0.43367 0.45321 0.45701 Eigenvalues --- 0.45873 0.46200 0.46261 0.46506 0.46684 Eigenvalues --- 0.46977 0.53578 0.97172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.97189226D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28345 -0.34588 -0.01365 0.07310 0.00298 Iteration 1 RMS(Cart)= 0.00336388 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93387 0.00001 0.00022 -0.00022 0.00000 2.93387 R2 2.85621 -0.00012 -0.00019 -0.00023 -0.00042 2.85579 R3 2.71138 -0.00001 0.00008 -0.00004 0.00004 2.71142 R4 2.08478 0.00003 0.00002 0.00007 0.00009 2.08487 R5 2.82848 0.00002 0.00012 0.00001 0.00013 2.82861 R6 2.30276 0.00010 0.00003 0.00006 0.00010 2.30286 R7 2.65336 -0.00004 -0.00016 0.00002 -0.00014 2.65323 R8 2.65489 0.00004 0.00002 0.00008 0.00010 2.65499 R9 2.63511 0.00002 0.00001 0.00005 0.00006 2.63517 R10 2.04826 -0.00002 -0.00003 -0.00006 -0.00008 2.04818 R11 2.63826 -0.00001 0.00004 -0.00006 -0.00002 2.63824 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.64242 0.00000 0.00002 -0.00002 0.00000 2.64242 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R15 2.62839 0.00001 0.00001 0.00001 0.00003 2.62841 R16 2.05349 0.00000 -0.00001 0.00001 0.00001 2.05350 R17 2.05060 -0.00002 -0.00001 -0.00004 -0.00005 2.05055 R18 2.64253 -0.00005 -0.00006 -0.00005 -0.00011 2.64241 R19 2.64866 0.00003 -0.00001 0.00012 0.00011 2.64876 R20 2.63843 0.00002 0.00002 0.00005 0.00006 2.63849 R21 2.05632 0.00000 -0.00002 0.00002 0.00000 2.05632 R22 2.63631 -0.00003 -0.00001 -0.00007 -0.00008 2.63623 R23 2.05369 0.00000 0.00000 -0.00001 -0.00001 2.05368 R24 2.64111 0.00003 0.00003 0.00007 0.00010 2.64121 R25 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R26 2.63305 -0.00003 -0.00002 -0.00007 -0.00009 2.63296 R27 2.05379 0.00000 -0.00001 0.00000 -0.00001 2.05378 R28 2.05149 0.00001 0.00000 0.00002 0.00002 2.05151 R29 1.83498 0.00003 0.00011 -0.00004 0.00007 1.83504 A1 1.97557 0.00007 0.00008 0.00036 0.00044 1.97601 A2 1.83824 0.00001 -0.00010 0.00014 0.00004 1.83828 A3 1.86974 -0.00004 0.00013 -0.00054 -0.00042 1.86932 A4 1.96065 -0.00006 -0.00014 -0.00011 -0.00025 1.96040 A5 1.89652 0.00000 -0.00006 -0.00007 -0.00013 1.89639 A6 1.92053 0.00003 0.00011 0.00022 0.00033 1.92086 A7 2.06496 0.00004 0.00034 -0.00006 0.00028 2.06524 A8 2.10209 -0.00006 -0.00009 -0.00020 -0.00028 2.10180 A9 2.11571 0.00002 -0.00025 0.00024 -0.00001 2.11570 A10 2.15078 0.00005 0.00032 0.00004 0.00036 2.15114 A11 2.05177 -0.00002 -0.00024 0.00005 -0.00020 2.05158 A12 2.08046 -0.00003 -0.00010 -0.00009 -0.00020 2.08027 A13 2.09733 0.00002 0.00008 0.00006 0.00014 2.09747 A14 2.09324 -0.00001 0.00019 -0.00015 0.00004 2.09328 A15 2.09199 -0.00001 -0.00028 0.00009 -0.00019 2.09180 A16 2.09766 0.00001 0.00004 0.00001 0.00005 2.09771 A17 2.08999 -0.00001 -0.00010 -0.00001 -0.00011 2.08988 A18 2.09553 0.00000 0.00006 0.00000 0.00006 2.09559 A19 2.09423 -0.00002 -0.00011 -0.00003 -0.00014 2.09409 A20 2.09424 0.00001 0.00005 0.00001 0.00006 2.09430 A21 2.09471 0.00001 0.00006 0.00002 0.00008 2.09479 A22 2.09336 0.00001 0.00001 0.00005 0.00005 2.09342 A23 2.09601 0.00000 0.00008 -0.00003 0.00005 2.09605 A24 2.09381 -0.00001 -0.00008 -0.00002 -0.00010 2.09371 A25 2.10330 0.00001 0.00008 0.00001 0.00009 2.10340 A26 2.06417 0.00000 0.00003 0.00000 0.00003 2.06420 A27 2.11570 -0.00001 -0.00011 -0.00002 -0.00013 2.11558 A28 2.10327 -0.00004 -0.00008 -0.00013 -0.00021 2.10306 A29 2.10085 0.00003 -0.00001 0.00018 0.00017 2.10102 A30 2.07897 0.00001 0.00009 -0.00006 0.00003 2.07900 A31 2.10521 0.00000 -0.00009 0.00007 -0.00002 2.10519 A32 2.08717 0.00000 0.00006 -0.00006 0.00000 2.08717 A33 2.09081 0.00000 0.00003 -0.00001 0.00002 2.09083 A34 2.09309 0.00000 0.00004 -0.00003 0.00000 2.09309 A35 2.09212 0.00000 -0.00002 0.00001 -0.00001 2.09211 A36 2.09796 0.00000 -0.00002 0.00003 0.00001 2.09797 A37 2.09086 0.00000 0.00003 0.00000 0.00002 2.09088 A38 2.09627 0.00000 -0.00004 0.00002 -0.00002 2.09624 A39 2.09606 0.00000 0.00001 -0.00001 0.00000 2.09606 A40 2.09774 -0.00001 -0.00007 0.00003 -0.00003 2.09771 A41 2.09493 0.00000 0.00002 -0.00003 -0.00002 2.09491 A42 2.09050 0.00001 0.00005 0.00000 0.00005 2.09055 A43 2.10049 0.00000 0.00000 -0.00001 0.00000 2.10049 A44 2.08062 0.00002 0.00000 0.00012 0.00012 2.08075 A45 2.10207 -0.00001 -0.00001 -0.00011 -0.00012 2.10195 A46 1.86294 0.00003 0.00079 -0.00053 0.00026 1.86320 D1 3.00708 0.00002 0.00373 0.00002 0.00375 3.01083 D2 -0.10340 0.00002 0.00368 0.00072 0.00440 -0.09900 D3 -1.12761 -0.00001 0.00353 0.00019 0.00373 -1.12388 D4 2.04510 -0.00001 0.00348 0.00089 0.00437 2.04947 D5 0.91692 0.00001 0.00367 0.00026 0.00393 0.92086 D6 -2.19355 0.00001 0.00362 0.00096 0.00457 -2.18898 D7 -1.88690 -0.00001 -0.00122 -0.00265 -0.00386 -1.89077 D8 1.26926 0.00000 -0.00087 -0.00200 -0.00287 1.26639 D9 2.31699 -0.00003 -0.00104 -0.00300 -0.00404 2.31295 D10 -0.81003 -0.00001 -0.00069 -0.00236 -0.00305 -0.81308 D11 0.18784 -0.00002 -0.00105 -0.00316 -0.00420 0.18364 D12 -2.93918 -0.00001 -0.00070 -0.00251 -0.00321 -2.94239 D13 -2.94656 -0.00005 -0.00267 -0.00027 -0.00294 -2.94950 D14 -0.78855 0.00000 -0.00272 0.00020 -0.00253 -0.79108 D15 1.32689 -0.00002 -0.00282 0.00018 -0.00264 1.32425 D16 0.09145 -0.00001 -0.00361 0.00026 -0.00335 0.08810 D17 -3.03005 0.00001 -0.00257 0.00098 -0.00159 -3.03164 D18 -3.08152 -0.00002 -0.00355 -0.00046 -0.00400 -3.08552 D19 0.08018 0.00000 -0.00251 0.00027 -0.00225 0.07793 D20 -3.11701 0.00003 0.00101 0.00099 0.00199 -3.11502 D21 0.06273 0.00003 0.00120 0.00102 0.00222 0.06495 D22 0.00416 0.00001 -0.00005 0.00026 0.00021 0.00437 D23 -3.09928 0.00001 0.00015 0.00029 0.00044 -3.09884 D24 3.11634 -0.00002 -0.00065 -0.00073 -0.00139 3.11495 D25 -0.02121 -0.00001 -0.00056 -0.00041 -0.00097 -0.02219 D26 -0.00599 0.00000 0.00033 -0.00004 0.00029 -0.00570 D27 3.13964 0.00001 0.00042 0.00028 0.00070 3.14035 D28 0.00143 -0.00001 -0.00023 -0.00024 -0.00046 0.00097 D29 -3.13510 -0.00001 -0.00015 -0.00034 -0.00049 -3.13559 D30 3.10490 -0.00001 -0.00041 -0.00028 -0.00069 3.10422 D31 -0.03163 -0.00001 -0.00033 -0.00038 -0.00071 -0.03234 D32 -0.00528 0.00000 0.00021 0.00001 0.00022 -0.00506 D33 3.13962 0.00000 0.00024 -0.00001 0.00023 3.13985 D34 3.13123 0.00000 0.00014 0.00011 0.00024 3.13148 D35 -0.00705 0.00000 0.00017 0.00009 0.00025 -0.00680 D36 0.00347 0.00001 0.00007 0.00021 0.00028 0.00374 D37 -3.13925 0.00000 -0.00003 0.00007 0.00004 -3.13921 D38 -3.14143 0.00000 0.00004 0.00022 0.00027 -3.14117 D39 -0.00096 0.00000 -0.00006 0.00009 0.00003 -0.00093 D40 0.00220 -0.00001 -0.00035 -0.00019 -0.00053 0.00166 D41 3.13963 -0.00001 -0.00044 -0.00052 -0.00096 3.13867 D42 -3.13827 0.00000 -0.00024 -0.00005 -0.00030 -3.13857 D43 -0.00084 -0.00001 -0.00033 -0.00039 -0.00072 -0.00156 D44 -3.13070 0.00000 0.00007 0.00030 0.00037 -3.13033 D45 0.00939 0.00001 0.00036 0.00068 0.00104 0.01043 D46 -0.00350 -0.00001 -0.00027 -0.00034 -0.00061 -0.00411 D47 3.13659 0.00000 0.00001 0.00005 0.00006 3.13665 D48 3.12610 -0.00001 -0.00003 -0.00046 -0.00048 3.12561 D49 -0.01497 0.00000 -0.00012 -0.00016 -0.00028 -0.01525 D50 -0.00112 0.00001 0.00032 0.00018 0.00050 -0.00063 D51 3.14100 0.00001 0.00022 0.00048 0.00070 -3.14149 D52 0.00516 0.00001 0.00003 0.00040 0.00043 0.00559 D53 3.14016 0.00000 0.00016 0.00010 0.00025 3.14041 D54 -3.13493 0.00000 -0.00025 0.00001 -0.00024 -3.13517 D55 0.00007 -0.00001 -0.00013 -0.00029 -0.00042 -0.00035 D56 -0.00217 0.00000 0.00017 -0.00030 -0.00013 -0.00230 D57 3.13788 0.00000 0.00009 -0.00015 -0.00006 3.13782 D58 -3.13715 0.00000 0.00005 0.00001 0.00005 -3.13710 D59 0.00290 0.00000 -0.00003 0.00016 0.00012 0.00302 D60 -0.00242 0.00000 -0.00013 0.00014 0.00001 -0.00241 D61 -3.13789 0.00000 -0.00014 0.00008 -0.00005 -3.13794 D62 3.14072 0.00000 -0.00005 -0.00001 -0.00005 3.14066 D63 0.00525 0.00000 -0.00006 -0.00006 -0.00012 0.00513 D64 0.00408 0.00000 -0.00012 -0.00008 -0.00020 0.00388 D65 -3.13805 -0.00001 -0.00002 -0.00039 -0.00041 -3.13846 D66 3.13956 0.00000 -0.00011 -0.00003 -0.00014 3.13943 D67 -0.00256 -0.00001 -0.00001 -0.00033 -0.00034 -0.00291 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.013585 0.001800 NO RMS Displacement 0.003364 0.001200 NO Predicted change in Energy=-6.085987D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004363 -0.092685 -0.003884 2 6 0 0.029108 0.131086 1.532240 3 6 0 1.351099 0.098838 2.233540 4 6 0 2.577150 -0.021167 1.559977 5 6 0 3.770028 -0.076488 2.280068 6 6 0 3.751768 -0.014028 3.674646 7 6 0 2.535205 0.110455 4.352694 8 6 0 1.344047 0.167421 3.636807 9 1 0 0.388295 0.261201 4.141978 10 1 0 2.519042 0.161466 5.438041 11 1 0 4.683360 -0.059063 4.232838 12 1 0 4.715311 -0.163747 1.751333 13 1 0 2.599924 -0.035066 0.476455 14 8 0 -1.009209 0.294508 2.148864 15 6 0 -1.393184 -0.216095 -0.565501 16 6 0 -1.871770 -1.451552 -1.012558 17 6 0 -3.157724 -1.565859 -1.544267 18 6 0 -3.974440 -0.438846 -1.638786 19 6 0 -3.501898 0.800347 -1.197669 20 6 0 -2.220398 0.911306 -0.662194 21 1 0 -1.850439 1.871317 -0.315687 22 1 0 -4.136231 1.680155 -1.266404 23 1 0 -4.974630 -0.523802 -2.055422 24 1 0 -3.516915 -2.531840 -1.889107 25 1 0 -1.234314 -2.330880 -0.945355 26 8 0 0.719204 1.019800 -0.560744 27 1 0 0.567452 0.998345 -1.519636 28 1 0 0.549218 -1.030931 -0.203933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552535 0.000000 3 C 2.618481 1.496837 0.000000 4 C 3.011646 2.552738 1.404027 0.000000 5 C 4.404195 3.820578 2.425721 1.394471 0.000000 6 C 5.251744 4.297576 2.802274 2.419009 1.396096 7 C 5.042439 3.773049 2.427561 2.796132 2.419817 8 C 3.888064 2.481851 1.404960 2.422671 2.790272 9 H 4.178614 2.637551 2.143709 3.396697 3.875160 10 H 6.000229 4.632059 3.411281 3.882797 3.405052 11 H 6.312207 5.384370 3.889227 3.403196 2.155873 12 H 5.027809 4.700577 3.408723 2.151436 1.086616 13 H 2.640262 2.784131 2.159825 1.083850 2.150321 14 O 2.410720 1.218619 2.369918 3.648069 4.795410 15 C 1.511219 2.558119 3.932544 4.507683 5.897077 16 C 2.526622 3.548814 4.829881 5.334495 6.675483 17 C 3.813373 4.743461 6.113307 6.701581 8.052174 18 C 4.315508 5.138933 6.606465 7.302731 8.687089 19 C 3.810052 4.513128 5.984722 6.725647 8.108292 20 C 2.528030 3.237988 4.669151 5.368801 6.746692 21 H 2.719342 3.158471 4.459831 5.167510 6.490111 22 H 4.677760 5.251863 6.697832 7.480134 8.841503 23 H 5.402318 6.191736 7.667968 8.387678 9.770650 24 H 4.680058 5.600989 6.900308 7.438904 8.747017 25 H 2.725840 3.714296 4.763745 5.112604 6.366245 26 O 1.434822 2.376264 3.009234 3.005501 4.310405 27 H 1.950620 3.218059 3.938216 3.816059 5.084241 28 H 1.103264 2.152927 2.803688 2.871151 4.177899 6 7 8 9 10 6 C 0.000000 7 C 1.398310 0.000000 8 C 2.414845 1.390897 0.000000 9 H 3.406920 2.162486 1.085106 0.000000 10 H 2.158697 1.086665 2.150602 2.495958 0.000000 11 H 1.086954 2.158165 3.399641 4.307947 2.487051 12 H 2.156378 3.405162 3.876868 4.961737 4.303624 13 H 3.399355 3.879509 3.406766 4.291286 4.966135 14 O 5.009003 4.177751 2.787102 2.434467 4.825447 15 C 6.670099 6.302977 5.029803 5.055872 7.175694 16 C 7.460600 7.116686 5.880404 5.883083 7.968142 17 C 8.796949 8.366218 7.079105 6.945918 9.163075 18 C 9.386551 8.864256 7.515700 7.276040 9.623262 19 C 8.776010 8.229769 6.874296 6.628432 8.982902 20 C 7.438495 6.957458 5.633831 5.505269 7.761277 21 H 7.131761 6.642912 5.360058 5.241678 7.424375 22 H 9.460695 8.862633 7.507548 7.192729 9.568105 23 H 10.451965 9.892616 8.532581 8.233162 10.619637 24 H 9.493602 9.086801 7.839049 7.708809 9.867815 25 H 7.181451 6.945409 5.821140 5.935714 7.813272 26 O 5.310723 5.316638 4.328559 4.774995 6.321517 27 H 6.176191 6.256569 5.280383 5.712211 7.274499 28 H 5.131647 5.099976 4.101108 4.536788 6.093758 11 12 13 14 15 11 H 0.000000 12 H 2.483918 0.000000 13 H 4.295543 2.473203 0.000000 14 O 6.072339 5.756575 3.991417 0.000000 15 C 7.744230 6.533312 4.130782 2.788535 0.000000 16 C 8.510167 7.258593 4.921346 3.713129 1.398305 17 C 9.855353 8.649368 6.291038 4.660074 2.427642 18 C 10.467937 9.331686 6.918060 4.865871 2.804361 19 C 9.860398 8.783428 6.382228 4.203410 2.424761 20 C 8.518500 7.421921 5.042584 3.122414 1.401666 21 H 8.191824 7.177961 4.905866 3.044340 2.151460 22 H 10.538108 9.531867 7.166262 4.833460 3.407540 23 H 11.534078 10.417100 8.001446 5.836970 3.891183 24 H 10.527932 9.307535 7.017513 5.530103 3.409522 25 H 8.184968 6.882342 4.689743 4.064175 2.154494 26 O 6.313233 4.766063 2.392830 3.294759 2.447375 27 H 7.151906 5.408736 3.030389 4.054520 2.495863 28 H 6.141709 4.683097 2.379090 3.117873 2.137198 16 17 18 19 20 16 C 0.000000 17 C 1.396230 0.000000 18 C 2.416393 1.395033 0.000000 19 C 2.786150 2.416095 1.397669 0.000000 20 C 2.414000 2.791590 2.419360 1.393301 0.000000 21 H 3.395224 3.877187 3.405705 2.156893 1.085615 22 H 3.872958 3.401659 2.157546 1.086813 2.150956 23 H 3.402356 2.155993 1.086822 2.158252 3.403882 24 H 2.154498 1.086763 2.156992 3.403202 3.878341 25 H 1.088156 2.154869 3.401313 3.874297 3.400634 26 O 3.608998 4.762722 5.031910 4.274522 2.943353 27 H 3.494128 4.522464 4.765343 4.086866 2.918029 28 H 2.586886 3.977947 4.782557 4.555506 3.413658 21 22 23 24 25 21 H 0.000000 22 H 2.482992 0.000000 23 H 4.303933 2.486541 0.000000 24 H 4.963929 4.302582 2.486928 0.000000 25 H 4.293548 4.961108 4.299737 2.478169 0.000000 26 O 2.718124 4.950684 6.085763 5.685367 3.897591 27 H 2.838621 4.759582 5.772233 5.411171 3.828825 28 H 3.767478 5.516544 5.847913 4.650374 2.328210 26 27 28 26 O 0.000000 27 H 0.971062 0.000000 28 H 2.088470 2.418547 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 0.479929 -0.726833 0.000322 2 6 0 -0.484659 0.487240 0.077514 3 6 0 -1.956830 0.231561 -0.011171 4 6 0 -2.513031 -1.056766 -0.057489 5 6 0 -3.893094 -1.220737 -0.171897 6 6 0 -4.729220 -0.104925 -0.242178 7 6 0 -4.183495 1.181509 -0.191757 8 6 0 -2.807436 1.347879 -0.076097 9 1 0 -2.361779 2.336506 -0.037873 10 1 0 -4.832798 2.051284 -0.244079 11 1 0 -5.804366 -0.236417 -0.332954 12 1 0 -4.316474 -2.221042 -0.201473 13 1 0 -1.872003 -1.926172 0.031654 14 8 0 -0.044902 1.619654 0.173867 15 6 0 1.935190 -0.327353 -0.079767 16 6 0 2.650265 -0.486607 -1.270802 17 6 0 3.998438 -0.130862 -1.343826 18 6 0 4.644637 0.382523 -0.219112 19 6 0 3.937767 0.541077 0.976160 20 6 0 2.591010 0.190751 1.045460 21 1 0 2.037421 0.314982 1.971022 22 1 0 4.436587 0.943862 1.853717 23 1 0 5.694888 0.657098 -0.271685 24 1 0 4.542789 -0.260821 -2.275408 25 1 0 2.149875 -0.892466 -2.147713 26 8 0 0.193985 -1.513090 1.165977 27 1 0 0.897998 -2.178401 1.234457 28 1 0 0.218373 -1.291668 -0.910579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6530794 0.2517087 0.2413915 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7479663524 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002101 0.000098 -0.000029 Ang= 0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.147051012 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0095 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 -0.000002316 0.000070702 0.000028707 2 6 0.000055825 -0.000040870 -0.000023402 3 6 -0.000018491 0.000000521 -0.000021912 4 6 0.000030179 -0.000012001 -0.000001150 5 6 -0.000005186 0.000005878 0.000014842 6 6 0.000002177 -0.000002856 -0.000005632 7 6 -0.000009148 -0.000004225 -0.000002515 8 6 -0.000000482 0.000003592 0.000019201 9 1 -0.000000232 0.000001834 0.000000547 10 1 -0.000001679 0.000005497 0.000001231 11 1 -0.000001650 -0.000004486 0.000001785 12 1 -0.000001163 -0.000005947 -0.000001222 13 1 -0.000016933 0.000004373 -0.000006391 14 8 -0.000030155 0.000003328 0.000017127 15 6 0.000021407 -0.000002093 -0.000001102 16 6 0.000002705 0.000019481 0.000001753 17 6 -0.000026325 0.000005857 -0.000016296 18 6 0.000004342 -0.000025778 -0.000004265 19 6 0.000024806 0.000015140 0.000006976 20 6 -0.000025023 0.000000753 -0.000000104 21 1 -0.000000044 0.000002511 -0.000001183 22 1 -0.000000520 0.000000800 -0.000001366 23 1 -0.000000468 0.000004684 -0.000000067 24 1 0.000000084 0.000001421 -0.000001898 25 1 -0.000001358 -0.000001252 0.000003856 26 8 -0.000029107 -0.000010317 -0.000028163 27 1 0.000011674 -0.000016868 0.000004602 28 1 0.000017081 -0.000019680 0.000016045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070702 RMS 0.000016464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041052 RMS 0.000009392 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 2 4 5 6 7 8 9 10 11 DE= -5.81D-07 DEPred=-6.09D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.61D-02 DXMaxT set to 4.91D-01 ITU= 0 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00265 0.00700 0.00934 0.01492 Eigenvalues --- 0.01680 0.01906 0.02068 0.02109 0.02119 Eigenvalues --- 0.02123 0.02127 0.02134 0.02136 0.02140 Eigenvalues --- 0.02147 0.02148 0.02149 0.02151 0.02157 Eigenvalues --- 0.02165 0.02182 0.03790 0.06101 0.06562 Eigenvalues --- 0.09061 0.15728 0.15952 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16019 0.17581 0.19489 0.21002 0.21991 Eigenvalues --- 0.22006 0.22033 0.22086 0.23363 0.23895 Eigenvalues --- 0.24898 0.25046 0.26405 0.28149 0.31037 Eigenvalues --- 0.33326 0.34027 0.34664 0.35041 0.35173 Eigenvalues --- 0.35173 0.35190 0.35208 0.35216 0.35236 Eigenvalues --- 0.35436 0.35448 0.36859 0.41388 0.41778 Eigenvalues --- 0.42012 0.42310 0.43732 0.45347 0.45734 Eigenvalues --- 0.45766 0.46205 0.46267 0.46408 0.46847 Eigenvalues --- 0.47078 0.53740 0.96493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.18227790D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25819 -0.22116 -0.08806 0.09684 -0.04582 Iteration 1 RMS(Cart)= 0.00161762 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93387 -0.00002 -0.00001 -0.00009 -0.00010 2.93377 R2 2.85579 0.00001 -0.00010 0.00005 -0.00005 2.85574 R3 2.71142 -0.00002 0.00003 -0.00005 -0.00003 2.71139 R4 2.08487 0.00002 0.00003 0.00005 0.00008 2.08495 R5 2.82861 -0.00002 -0.00004 -0.00001 -0.00004 2.82857 R6 2.30286 0.00003 0.00002 0.00002 0.00005 2.30290 R7 2.65323 0.00001 -0.00003 0.00003 -0.00001 2.65322 R8 2.65499 0.00001 0.00002 0.00002 0.00004 2.65503 R9 2.63517 0.00000 0.00001 0.00000 0.00000 2.63517 R10 2.04818 0.00001 -0.00002 0.00003 0.00001 2.04819 R11 2.63824 0.00000 -0.00001 0.00000 -0.00001 2.63823 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.64242 0.00001 0.00001 0.00000 0.00001 2.64243 R14 2.05405 0.00000 0.00000 0.00000 0.00000 2.05404 R15 2.62841 -0.00001 -0.00001 -0.00001 -0.00002 2.62840 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R18 2.64241 0.00000 -0.00002 0.00000 -0.00002 2.64240 R19 2.64876 0.00001 0.00003 0.00002 0.00005 2.64881 R20 2.63849 0.00002 0.00001 0.00004 0.00006 2.63855 R21 2.05632 0.00000 0.00000 0.00001 0.00001 2.05632 R22 2.63623 -0.00002 -0.00003 -0.00003 -0.00006 2.63617 R23 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R24 2.64121 0.00001 0.00003 0.00002 0.00005 2.64126 R25 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R26 2.63296 -0.00001 -0.00003 -0.00003 -0.00005 2.63290 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R28 2.05151 0.00000 0.00000 0.00000 0.00001 2.05152 R29 1.83504 -0.00001 0.00001 -0.00001 0.00000 1.83504 A1 1.97601 0.00001 0.00009 0.00009 0.00018 1.97619 A2 1.83828 0.00004 0.00009 0.00019 0.00028 1.83856 A3 1.86932 -0.00003 -0.00021 -0.00008 -0.00030 1.86903 A4 1.96040 -0.00004 -0.00002 -0.00017 -0.00019 1.96021 A5 1.89639 0.00002 -0.00007 0.00009 0.00001 1.89641 A6 1.92086 0.00000 0.00012 -0.00012 0.00000 1.92086 A7 2.06524 0.00001 0.00007 -0.00003 0.00004 2.06528 A8 2.10180 0.00000 -0.00005 0.00006 0.00001 2.10181 A9 2.11570 0.00000 -0.00003 -0.00003 -0.00005 2.11564 A10 2.15114 0.00000 0.00008 -0.00001 0.00007 2.15121 A11 2.05158 0.00000 -0.00007 0.00001 -0.00006 2.05151 A12 2.08027 0.00000 -0.00002 0.00000 -0.00002 2.08025 A13 2.09747 0.00000 0.00002 -0.00002 0.00000 2.09747 A14 2.09328 -0.00002 -0.00001 -0.00006 -0.00007 2.09321 A15 2.09180 0.00002 -0.00002 0.00008 0.00006 2.09186 A16 2.09771 0.00000 0.00001 0.00000 0.00001 2.09772 A17 2.08988 0.00000 -0.00003 -0.00001 -0.00004 2.08984 A18 2.09559 0.00000 0.00003 0.00000 0.00003 2.09561 A19 2.09409 0.00000 -0.00003 0.00002 -0.00001 2.09408 A20 2.09430 0.00000 0.00001 0.00001 0.00001 2.09431 A21 2.09479 0.00000 0.00002 -0.00002 0.00000 2.09479 A22 2.09342 0.00000 0.00002 -0.00001 0.00001 2.09343 A23 2.09605 0.00000 0.00002 -0.00001 0.00001 2.09607 A24 2.09371 0.00000 -0.00004 0.00002 -0.00002 2.09369 A25 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A26 2.06420 0.00000 0.00002 -0.00001 0.00002 2.06422 A27 2.11558 0.00000 -0.00003 0.00001 -0.00002 2.11556 A28 2.10306 0.00001 -0.00005 0.00006 0.00000 2.10306 A29 2.10102 0.00000 0.00005 0.00000 0.00005 2.10107 A30 2.07900 -0.00001 0.00000 -0.00006 -0.00005 2.07895 A31 2.10519 0.00001 0.00000 0.00006 0.00006 2.10524 A32 2.08717 -0.00001 0.00000 -0.00003 -0.00003 2.08714 A33 2.09083 -0.00001 0.00000 -0.00003 -0.00003 2.09080 A34 2.09309 -0.00001 0.00000 -0.00003 -0.00003 2.09306 A35 2.09211 0.00000 0.00000 0.00001 0.00001 2.09211 A36 2.09797 0.00000 0.00000 0.00003 0.00003 2.09800 A37 2.09088 0.00000 0.00000 -0.00001 0.00000 2.09088 A38 2.09624 0.00000 -0.00001 0.00004 0.00002 2.09627 A39 2.09606 0.00000 0.00001 -0.00003 -0.00002 2.09604 A40 2.09771 0.00001 0.00000 0.00003 0.00003 2.09773 A41 2.09491 -0.00001 0.00000 -0.00003 -0.00003 2.09488 A42 2.09055 0.00000 0.00001 0.00000 0.00001 2.09056 A43 2.10049 0.00000 0.00000 0.00001 0.00001 2.10050 A44 2.08075 0.00000 0.00004 0.00000 0.00003 2.08078 A45 2.10195 0.00000 -0.00003 -0.00001 -0.00004 2.10191 A46 1.86320 -0.00001 0.00007 -0.00009 -0.00002 1.86317 D1 3.01083 0.00001 0.00113 -0.00019 0.00093 3.01176 D2 -0.09900 0.00001 0.00136 -0.00028 0.00108 -0.09792 D3 -1.12388 -0.00001 0.00122 -0.00022 0.00100 -1.12287 D4 2.04947 -0.00001 0.00146 -0.00030 0.00115 2.05063 D5 0.92086 0.00000 0.00130 -0.00030 0.00100 0.92186 D6 -2.18898 0.00000 0.00154 -0.00038 0.00115 -2.18782 D7 -1.89077 0.00001 -0.00068 -0.00116 -0.00184 -1.89261 D8 1.26639 0.00001 -0.00045 -0.00104 -0.00149 1.26490 D9 2.31295 -0.00002 -0.00085 -0.00135 -0.00220 2.31074 D10 -0.81308 -0.00002 -0.00062 -0.00123 -0.00185 -0.81493 D11 0.18364 -0.00001 -0.00094 -0.00115 -0.00209 0.18155 D12 -2.94239 -0.00001 -0.00071 -0.00103 -0.00174 -2.94412 D13 -2.94950 -0.00002 -0.00105 -0.00064 -0.00169 -2.95119 D14 -0.79108 0.00000 -0.00088 -0.00050 -0.00138 -0.79246 D15 1.32425 -0.00001 -0.00091 -0.00058 -0.00149 1.32276 D16 0.08810 0.00000 -0.00094 -0.00029 -0.00123 0.08687 D17 -3.03164 0.00000 -0.00047 -0.00055 -0.00102 -3.03266 D18 -3.08552 0.00000 -0.00118 -0.00020 -0.00138 -3.08690 D19 0.07793 0.00000 -0.00071 -0.00046 -0.00117 0.07676 D20 -3.11502 0.00000 0.00054 -0.00021 0.00033 -3.11469 D21 0.06495 0.00000 0.00065 -0.00026 0.00039 0.06534 D22 0.00437 0.00000 0.00006 0.00006 0.00012 0.00449 D23 -3.09884 0.00000 0.00017 0.00000 0.00017 -3.09867 D24 3.11495 0.00000 -0.00037 0.00016 -0.00021 3.11474 D25 -0.02219 0.00000 -0.00027 0.00009 -0.00018 -0.02237 D26 -0.00570 0.00000 0.00008 -0.00009 -0.00001 -0.00571 D27 3.14035 0.00000 0.00019 -0.00017 0.00002 3.14036 D28 0.00097 0.00000 -0.00013 0.00004 -0.00009 0.00088 D29 -3.13559 0.00000 -0.00013 -0.00004 -0.00017 -3.13575 D30 3.10422 0.00000 -0.00025 0.00009 -0.00015 3.10406 D31 -0.03234 0.00000 -0.00024 0.00001 -0.00023 -0.03257 D32 -0.00506 0.00000 0.00007 -0.00011 -0.00004 -0.00510 D33 3.13985 0.00000 0.00005 -0.00006 0.00000 3.13985 D34 3.13148 0.00000 0.00007 -0.00003 0.00004 3.13152 D35 -0.00680 0.00000 0.00005 0.00002 0.00007 -0.00673 D36 0.00374 0.00000 0.00006 0.00008 0.00014 0.00389 D37 -3.13921 0.00000 0.00002 0.00017 0.00019 -3.13902 D38 -3.14117 0.00000 0.00008 0.00002 0.00011 -3.14106 D39 -0.00093 0.00000 0.00004 0.00012 0.00015 -0.00078 D40 0.00166 0.00000 -0.00014 0.00002 -0.00012 0.00155 D41 3.13867 0.00000 -0.00025 0.00010 -0.00015 3.13852 D42 -3.13857 0.00000 -0.00010 -0.00007 -0.00016 -3.13873 D43 -0.00156 0.00000 -0.00020 0.00001 -0.00020 -0.00176 D44 -3.13033 0.00001 0.00011 0.00031 0.00042 -3.12991 D45 0.01043 0.00000 0.00027 0.00013 0.00040 0.01083 D46 -0.00411 0.00000 -0.00011 0.00019 0.00007 -0.00404 D47 3.13665 0.00000 0.00005 0.00000 0.00005 3.13670 D48 3.12561 0.00000 -0.00011 -0.00022 -0.00033 3.12528 D49 -0.01525 0.00000 -0.00006 -0.00018 -0.00024 -0.01549 D50 -0.00063 0.00000 0.00011 -0.00010 0.00002 -0.00061 D51 -3.14149 0.00000 0.00017 -0.00006 0.00011 -3.14138 D52 0.00559 0.00000 0.00005 -0.00017 -0.00011 0.00548 D53 3.14041 0.00000 0.00005 -0.00014 -0.00009 3.14032 D54 -3.13517 0.00000 -0.00011 0.00002 -0.00009 -3.13526 D55 -0.00035 0.00000 -0.00011 0.00004 -0.00007 -0.00042 D56 -0.00230 0.00000 0.00001 0.00006 0.00006 -0.00224 D57 3.13782 0.00000 0.00002 0.00006 0.00008 3.13790 D58 -3.13710 0.00000 0.00001 0.00003 0.00004 -3.13705 D59 0.00302 0.00000 0.00003 0.00003 0.00006 0.00308 D60 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D61 -3.13794 0.00000 -0.00003 0.00004 0.00001 -3.13793 D62 3.14066 0.00000 -0.00002 0.00003 0.00001 3.14067 D63 0.00513 0.00000 -0.00004 0.00004 0.00000 0.00513 D64 0.00388 0.00000 -0.00006 -0.00001 -0.00006 0.00381 D65 -3.13846 0.00000 -0.00011 -0.00005 -0.00016 -3.13862 D66 3.13943 0.00000 -0.00003 -0.00002 -0.00005 3.13937 D67 -0.00291 0.00000 -0.00008 -0.00007 -0.00015 -0.00306 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007182 0.001800 NO RMS Displacement 0.001618 0.001200 NO Predicted change in Energy=-1.045688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004036 -0.093554 -0.003409 2 6 0 0.029024 0.130316 1.532644 3 6 0 1.351147 0.098819 2.233679 4 6 0 2.577093 -0.022012 1.560077 5 6 0 3.770049 -0.076942 2.280072 6 6 0 3.751995 -0.013158 3.674588 7 6 0 2.535547 0.112311 4.352670 8 6 0 1.344305 0.168763 3.636902 9 1 0 0.388646 0.263149 4.142133 10 1 0 2.519534 0.164532 5.437964 11 1 0 4.683645 -0.057893 4.232704 12 1 0 4.715219 -0.165001 1.751265 13 1 0 2.599668 -0.036795 0.476559 14 8 0 -1.009262 0.293076 2.149544 15 6 0 -1.393487 -0.216487 -0.565119 16 6 0 -1.871715 -1.451351 -1.014162 17 6 0 -3.157505 -1.565176 -1.546452 18 6 0 -3.974448 -0.438238 -1.639424 19 6 0 -3.502295 0.800404 -1.196260 20 6 0 -2.220974 0.910870 -0.660331 21 1 0 -1.851332 1.870492 -0.312398 22 1 0 -4.136848 1.680147 -1.263786 23 1 0 -4.974524 -0.522764 -2.056421 24 1 0 -3.516340 -2.530711 -1.892908 25 1 0 -1.234088 -2.330645 -0.948084 26 8 0 0.719276 1.018398 -0.560784 27 1 0 0.568541 0.995789 -1.519808 28 1 0 0.548513 -1.032143 -0.203124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552482 0.000000 3 C 2.618449 1.496814 0.000000 4 C 3.011682 2.552765 1.404023 0.000000 5 C 4.404250 3.820586 2.425723 1.394473 0.000000 6 C 5.251792 4.297560 2.802290 2.419014 1.396090 7 C 5.042455 3.773000 2.427573 2.796130 2.419809 8 C 3.888058 2.481803 1.404982 2.422676 2.790268 9 H 4.178598 2.637500 2.143738 3.396708 3.875154 10 H 6.000240 4.631991 3.411289 3.882798 3.405052 11 H 6.312263 5.384352 3.889242 3.403202 2.155874 12 H 5.027845 4.700577 3.408710 2.151414 1.086617 13 H 2.640245 2.784142 2.159783 1.083854 2.150364 14 O 2.410697 1.218644 2.369883 3.648107 4.795390 15 C 1.511192 2.558206 3.932646 4.507747 5.897176 16 C 2.526594 3.549746 4.830976 5.334942 6.676112 17 C 3.813396 4.744417 6.114426 6.702051 8.052834 18 C 4.315517 5.139363 6.606914 7.302927 8.687360 19 C 3.810041 4.512887 5.984363 6.725527 8.108120 20 C 2.528060 3.237421 4.668487 5.368605 6.746414 21 H 2.719438 3.157235 4.458386 5.167077 6.489478 22 H 4.677765 5.251332 6.697085 7.479876 8.841115 23 H 5.402327 6.192204 7.668470 8.387892 9.770951 24 H 4.680063 5.602238 6.901853 7.439529 8.747926 25 H 2.725790 3.715614 4.765432 5.113292 6.367225 26 O 1.434808 2.376464 3.008971 3.005326 4.310156 27 H 1.950590 3.218320 3.937727 3.815218 5.083256 28 H 1.103308 2.152689 2.803801 2.871303 4.178154 6 7 8 9 10 6 C 0.000000 7 C 1.398315 0.000000 8 C 2.414848 1.390888 0.000000 9 H 3.406914 2.162466 1.085104 0.000000 10 H 2.158711 1.086667 2.150583 2.495914 0.000000 11 H 1.086953 2.158168 3.399639 4.307933 2.487067 12 H 2.156391 3.405169 3.876865 4.961733 4.303646 13 H 3.399383 3.879508 3.406752 4.291272 4.966135 14 O 5.008903 4.177572 2.786927 2.434225 4.825207 15 C 6.670266 6.303179 5.030000 5.056113 7.175926 16 C 7.461828 7.118418 5.882172 5.885246 7.970199 17 C 8.798250 8.368061 7.080960 6.948235 9.165300 18 C 9.387084 8.865006 7.516462 7.277014 9.624165 19 C 8.775635 8.229194 6.873715 6.627708 8.982187 20 C 7.437856 6.956462 5.632774 5.503937 7.760067 21 H 7.130320 6.640691 5.357700 5.238693 7.421687 22 H 9.459845 8.861351 7.506268 7.191102 9.566503 23 H 10.452574 9.893479 8.533448 8.234278 10.620692 24 H 9.495461 9.089452 7.841672 7.712087 9.871058 25 H 7.183374 6.948105 5.823851 5.938968 7.816469 26 O 5.310354 5.316189 4.328176 4.774636 6.320996 27 H 6.175281 6.255849 5.279909 5.711979 7.273785 28 H 5.131986 5.100327 4.101373 4.537025 6.094163 11 12 13 14 15 11 H 0.000000 12 H 2.483950 0.000000 13 H 4.295583 2.473231 0.000000 14 O 6.072226 5.756573 3.991499 0.000000 15 C 7.744404 6.533343 4.130698 2.788670 0.000000 16 C 8.511408 7.258786 4.921024 3.714281 1.398296 17 C 9.856682 8.649578 6.290752 4.661377 2.427702 18 C 10.468483 9.331760 6.917914 4.866562 2.804401 19 C 9.860017 8.783362 6.382255 4.203213 2.424764 20 C 8.517867 7.421864 5.042735 3.121749 1.401690 21 H 8.190394 7.177850 4.906281 3.042776 2.151504 22 H 10.537234 9.531747 7.166403 4.832866 3.407548 23 H 11.534706 10.417178 8.001283 5.837726 3.891223 24 H 10.529848 9.307800 7.017089 5.531784 3.409569 25 H 8.186912 6.882641 4.689246 4.065680 2.154468 26 O 6.312856 4.765875 2.392777 3.295424 2.447187 27 H 7.150925 5.407614 3.029387 4.055541 2.496116 28 H 6.142072 4.683269 2.379059 3.117356 2.137217 16 17 18 19 20 16 C 0.000000 17 C 1.396261 0.000000 18 C 2.416369 1.395002 0.000000 19 C 2.786101 2.416089 1.397697 0.000000 20 C 2.413974 2.791614 2.419378 1.393272 0.000000 21 H 3.395222 3.877214 3.405709 2.156845 1.085618 22 H 3.872909 3.401637 2.157552 1.086814 2.150934 23 H 3.402353 2.155980 1.086823 2.158265 3.403882 24 H 2.154531 1.086762 2.156980 3.403211 3.878363 25 H 1.088159 2.154883 3.401283 3.874251 3.400613 26 O 3.608108 4.761914 5.031531 4.274695 2.943899 27 H 3.492710 4.521357 4.765448 4.088346 2.920155 28 H 2.586700 3.977841 4.782557 4.555611 3.413853 21 22 23 24 25 21 H 0.000000 22 H 2.482933 0.000000 23 H 4.303907 2.486520 0.000000 24 H 4.963955 4.302575 2.486944 0.000000 25 H 4.293557 4.961062 4.299734 2.478184 0.000000 26 O 2.719520 4.951169 6.085349 5.684292 3.896372 27 H 2.842311 4.761784 5.772307 5.409405 3.826421 28 H 3.767822 5.516713 5.847915 4.650172 2.327818 26 27 28 26 O 0.000000 27 H 0.971061 0.000000 28 H 2.088492 2.417967 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 0.479981 -0.726362 0.001394 2 6 0 -0.484813 0.487672 0.075529 3 6 0 -1.956948 0.231489 -0.011867 4 6 0 -2.512950 -1.057005 -0.055788 5 6 0 -3.893020 -1.221407 -0.169507 6 6 0 -4.729375 -0.105873 -0.241365 7 6 0 -4.183864 1.180743 -0.193177 8 6 0 -2.807799 1.347557 -0.078338 9 1 0 -2.362323 2.336334 -0.041981 10 1 0 -4.833343 2.050326 -0.246551 11 1 0 -5.804524 -0.237703 -0.331600 12 1 0 -4.316188 -2.221852 -0.197377 13 1 0 -1.871698 -1.926108 0.034733 14 8 0 -0.045263 1.620487 0.168367 15 6 0 1.935247 -0.327083 -0.079090 16 6 0 2.651327 -0.491063 -1.268868 17 6 0 3.999693 -0.135976 -1.342133 18 6 0 4.645014 0.381634 -0.218893 19 6 0 3.937124 0.544997 0.975160 20 6 0 2.590264 0.195226 1.044690 21 1 0 2.035993 0.323066 1.969355 22 1 0 4.435294 0.951103 1.851555 23 1 0 5.695368 0.655794 -0.271601 24 1 0 4.544809 -0.269728 -2.272730 25 1 0 2.151577 -0.900149 -2.144648 26 8 0 0.193983 -1.510366 1.168534 27 1 0 0.897347 -2.176295 1.237638 28 1 0 0.218642 -1.293047 -0.908474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534918 0.2516988 0.2413586 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7410162943 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001296 0.000038 -0.000021 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.147050898 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0095 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 0.000014153 0.000035757 0.000015678 2 6 0.000025028 -0.000011236 -0.000015856 3 6 -0.000013662 -0.000005020 0.000006300 4 6 0.000022153 -0.000000778 -0.000003577 5 6 -0.000004675 -0.000001601 0.000003213 6 6 -0.000000433 0.000001122 -0.000003156 7 6 -0.000005288 -0.000000025 -0.000000147 8 6 0.000001994 -0.000000671 0.000007282 9 1 -0.000000927 0.000001368 -0.000001977 10 1 0.000000270 -0.000000348 0.000000302 11 1 -0.000000789 -0.000003121 0.000001282 12 1 0.000000624 -0.000001882 0.000002116 13 1 -0.000009101 -0.000003539 -0.000001275 14 8 -0.000013962 0.000003363 -0.000002202 15 6 -0.000006684 -0.000014081 -0.000004099 16 6 -0.000002188 0.000007609 -0.000002879 17 6 -0.000007668 0.000002566 -0.000005029 18 6 0.000000083 -0.000008022 -0.000001058 19 6 0.000009150 0.000006523 0.000001849 20 6 -0.000006530 0.000007611 -0.000001323 21 1 0.000000111 -0.000001561 -0.000002125 22 1 0.000001157 0.000001833 -0.000001831 23 1 0.000000180 0.000004106 -0.000001461 24 1 0.000000075 0.000000645 0.000000887 25 1 -0.000002032 -0.000000684 0.000002229 26 8 -0.000007822 -0.000005721 -0.000008528 27 1 0.000003833 -0.000010114 0.000006340 28 1 0.000002951 -0.000004099 0.000009046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035757 RMS 0.000007827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020069 RMS 0.000004534 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 3 2 4 5 6 7 8 9 10 11 12 DE= 1.14D-07 DEPred=-1.05D-07 R=-1.09D+00 Trust test=-1.09D+00 RLast= 6.52D-03 DXMaxT set to 2.46D-01 ITU= -1 0 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00164 0.00271 0.00681 0.00863 0.01490 Eigenvalues --- 0.01697 0.01938 0.02069 0.02109 0.02115 Eigenvalues --- 0.02125 0.02127 0.02135 0.02136 0.02139 Eigenvalues --- 0.02147 0.02148 0.02150 0.02155 0.02160 Eigenvalues --- 0.02171 0.02187 0.03806 0.05883 0.06598 Eigenvalues --- 0.08974 0.15333 0.15960 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16037 0.16692 0.19174 0.19650 0.21992 Eigenvalues --- 0.22009 0.22026 0.22095 0.23371 0.23840 Eigenvalues --- 0.24944 0.25081 0.26419 0.27963 0.31197 Eigenvalues --- 0.33166 0.34599 0.34915 0.35049 0.35173 Eigenvalues --- 0.35173 0.35194 0.35209 0.35217 0.35236 Eigenvalues --- 0.35446 0.35520 0.37262 0.41284 0.41767 Eigenvalues --- 0.42020 0.42267 0.43726 0.45382 0.45525 Eigenvalues --- 0.45720 0.46223 0.46267 0.46276 0.46731 Eigenvalues --- 0.47035 0.53717 0.96163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.91822517D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33537 -0.31075 -0.07238 0.05923 -0.01147 Iteration 1 RMS(Cart)= 0.00035756 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93377 -0.00002 -0.00006 -0.00002 -0.00008 2.93369 R2 2.85574 0.00002 0.00000 0.00005 0.00005 2.85579 R3 2.71139 -0.00001 -0.00004 0.00001 -0.00004 2.71136 R4 2.08495 0.00000 0.00003 -0.00001 0.00003 2.08498 R5 2.82857 0.00000 -0.00002 0.00001 -0.00001 2.82856 R6 2.30290 0.00001 0.00002 0.00001 0.00003 2.30293 R7 2.65322 0.00001 0.00001 0.00001 0.00003 2.65325 R8 2.65503 0.00000 0.00002 -0.00001 0.00001 2.65504 R9 2.63517 0.00000 0.00000 -0.00001 -0.00001 2.63516 R10 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R11 2.63823 0.00000 -0.00001 0.00000 -0.00001 2.63822 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.64243 0.00000 0.00000 0.00001 0.00001 2.64244 R14 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R15 2.62840 0.00000 -0.00001 0.00000 -0.00001 2.62839 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R18 2.64240 0.00000 0.00000 0.00000 -0.00001 2.64239 R19 2.64881 0.00001 0.00001 0.00001 0.00003 2.64884 R20 2.63855 0.00000 0.00002 0.00000 0.00002 2.63857 R21 2.05632 0.00000 0.00001 0.00000 0.00000 2.05633 R22 2.63617 0.00000 -0.00002 0.00000 -0.00002 2.63615 R23 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R24 2.64126 0.00001 0.00001 0.00001 0.00002 2.64129 R25 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R26 2.63290 0.00000 -0.00001 -0.00001 -0.00002 2.63288 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R28 2.05152 0.00000 0.00000 -0.00001 -0.00001 2.05151 R29 1.83504 -0.00001 -0.00001 0.00000 -0.00001 1.83503 A1 1.97619 0.00000 0.00005 0.00000 0.00005 1.97625 A2 1.83856 0.00001 0.00014 0.00005 0.00019 1.83875 A3 1.86903 -0.00001 -0.00014 -0.00005 -0.00019 1.86884 A4 1.96021 -0.00001 -0.00006 0.00000 -0.00007 1.96014 A5 1.89641 0.00001 0.00002 -0.00001 0.00000 1.89641 A6 1.92086 0.00000 -0.00001 0.00001 0.00000 1.92086 A7 2.06528 0.00000 0.00000 0.00005 0.00004 2.06532 A8 2.10181 -0.00001 -0.00002 -0.00004 -0.00006 2.10175 A9 2.11564 0.00001 0.00002 -0.00001 0.00001 2.11566 A10 2.15121 -0.00001 0.00000 -0.00002 -0.00002 2.15120 A11 2.05151 0.00001 0.00000 0.00001 0.00001 2.05153 A12 2.08025 0.00000 0.00000 0.00001 0.00000 2.08025 A13 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A14 2.09321 -0.00001 -0.00005 -0.00003 -0.00008 2.09314 A15 2.09186 0.00001 0.00006 0.00002 0.00008 2.09194 A16 2.09772 0.00000 0.00000 -0.00001 0.00000 2.09772 A17 2.08984 0.00000 0.00000 0.00001 0.00001 2.08985 A18 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A19 2.09408 0.00000 0.00000 0.00001 0.00001 2.09409 A20 2.09431 0.00000 0.00000 -0.00001 -0.00001 2.09430 A21 2.09479 0.00000 0.00000 0.00000 0.00000 2.09478 A22 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A23 2.09607 0.00000 0.00000 -0.00001 -0.00001 2.09606 A24 2.09369 0.00000 0.00000 0.00001 0.00001 2.09370 A25 2.10340 0.00000 0.00000 -0.00001 -0.00001 2.10339 A26 2.06422 0.00000 0.00000 -0.00001 -0.00001 2.06421 A27 2.11556 0.00000 0.00000 0.00001 0.00002 2.11558 A28 2.10306 0.00001 0.00000 0.00004 0.00005 2.10311 A29 2.10107 0.00000 0.00002 -0.00004 -0.00002 2.10104 A30 2.07895 -0.00001 -0.00003 0.00000 -0.00003 2.07892 A31 2.10524 0.00000 0.00003 0.00000 0.00003 2.10527 A32 2.08714 0.00000 -0.00002 0.00001 -0.00001 2.08713 A33 2.09080 0.00000 -0.00001 0.00000 -0.00002 2.09078 A34 2.09306 0.00000 -0.00001 0.00000 -0.00001 2.09304 A35 2.09211 0.00000 0.00000 -0.00001 -0.00001 2.09211 A36 2.09800 0.00000 0.00001 0.00001 0.00002 2.09802 A37 2.09088 0.00000 -0.00001 0.00000 0.00000 2.09087 A38 2.09627 0.00000 0.00001 0.00001 0.00002 2.09629 A39 2.09604 0.00000 -0.00001 -0.00001 -0.00002 2.09602 A40 2.09773 0.00000 0.00002 0.00000 0.00001 2.09774 A41 2.09488 0.00000 -0.00001 0.00000 -0.00001 2.09487 A42 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A43 2.10050 0.00000 0.00000 0.00000 0.00001 2.10050 A44 2.08078 0.00000 0.00001 0.00000 0.00001 2.08079 A45 2.10191 0.00000 -0.00001 0.00000 -0.00001 2.10190 A46 1.86317 -0.00001 -0.00010 0.00004 -0.00005 1.86312 D1 3.01176 0.00000 0.00002 -0.00002 -0.00001 3.01176 D2 -0.09792 0.00000 0.00011 0.00004 0.00015 -0.09777 D3 -1.12287 0.00000 0.00007 0.00001 0.00008 -1.12280 D4 2.05063 0.00000 0.00016 0.00007 0.00023 2.05086 D5 0.92186 0.00000 0.00007 0.00002 0.00008 0.92194 D6 -2.18782 0.00000 0.00015 0.00008 0.00024 -2.18759 D7 -1.89261 0.00001 -0.00027 -0.00026 -0.00054 -1.89315 D8 1.26490 0.00001 -0.00019 -0.00021 -0.00040 1.26450 D9 2.31074 -0.00001 -0.00045 -0.00032 -0.00077 2.30997 D10 -0.81493 -0.00001 -0.00037 -0.00027 -0.00064 -0.81557 D11 0.18155 0.00000 -0.00041 -0.00032 -0.00073 0.18082 D12 -2.94412 0.00000 -0.00033 -0.00027 -0.00060 -2.94472 D13 -2.95119 -0.00001 -0.00052 -0.00014 -0.00066 -2.95185 D14 -0.79246 0.00000 -0.00040 -0.00011 -0.00050 -0.79297 D15 1.32276 0.00000 -0.00042 -0.00012 -0.00054 1.32222 D16 0.08687 0.00000 -0.00009 0.00042 0.00033 0.08720 D17 -3.03266 0.00000 -0.00008 0.00038 0.00030 -3.03236 D18 -3.08690 0.00000 -0.00018 0.00035 0.00017 -3.08673 D19 0.07676 0.00000 -0.00017 0.00032 0.00015 0.07691 D20 -3.11469 0.00000 0.00007 -0.00012 -0.00005 -3.11474 D21 0.06534 0.00000 0.00007 -0.00008 -0.00002 0.06532 D22 0.00449 0.00000 0.00006 -0.00008 -0.00003 0.00446 D23 -3.09867 0.00000 0.00005 -0.00005 0.00001 -3.09866 D24 3.11474 0.00000 -0.00005 0.00008 0.00003 3.11477 D25 -0.02237 0.00000 -0.00003 0.00007 0.00003 -0.02233 D26 -0.00571 0.00000 -0.00004 0.00004 0.00000 -0.00571 D27 3.14036 0.00000 -0.00002 0.00004 0.00001 3.14038 D28 0.00088 0.00000 -0.00002 0.00004 0.00002 0.00090 D29 -3.13575 0.00000 -0.00006 0.00008 0.00002 -3.13573 D30 3.10406 0.00000 -0.00002 0.00001 -0.00001 3.10405 D31 -0.03257 0.00000 -0.00006 0.00004 -0.00002 -0.03259 D32 -0.00510 0.00000 -0.00004 0.00004 0.00000 -0.00510 D33 3.13985 0.00000 -0.00002 -0.00002 -0.00005 3.13980 D34 3.13152 0.00000 0.00001 0.00000 0.00001 3.13152 D35 -0.00673 0.00000 0.00002 -0.00006 -0.00004 -0.00677 D36 0.00389 0.00000 0.00005 -0.00008 -0.00002 0.00386 D37 -3.13902 0.00000 0.00007 -0.00008 -0.00001 -3.13903 D38 -3.14106 0.00000 0.00004 -0.00002 0.00003 -3.14103 D39 -0.00078 0.00000 0.00006 -0.00002 0.00004 -0.00074 D40 0.00155 0.00000 -0.00002 0.00004 0.00002 0.00157 D41 3.13852 0.00000 -0.00003 0.00004 0.00001 3.13853 D42 -3.13873 0.00000 -0.00004 0.00004 0.00000 -3.13873 D43 -0.00176 0.00000 -0.00005 0.00005 0.00000 -0.00176 D44 -3.12991 0.00000 0.00011 0.00001 0.00012 -3.12979 D45 0.01083 0.00000 0.00009 0.00008 0.00017 0.01100 D46 -0.00404 0.00000 0.00004 -0.00004 -0.00001 -0.00404 D47 3.13670 0.00000 0.00001 0.00002 0.00004 3.13674 D48 3.12528 0.00000 -0.00010 0.00000 -0.00010 3.12518 D49 -0.01549 0.00000 -0.00004 -0.00006 -0.00010 -0.01559 D50 -0.00061 0.00000 -0.00002 0.00005 0.00003 -0.00058 D51 -3.14138 0.00000 0.00003 0.00000 0.00003 -3.14135 D52 0.00548 0.00000 -0.00002 0.00000 -0.00002 0.00546 D53 3.14032 0.00000 -0.00004 0.00005 0.00001 3.14033 D54 -3.13526 0.00000 0.00000 -0.00007 -0.00007 -3.13533 D55 -0.00042 0.00000 -0.00002 -0.00001 -0.00003 -0.00045 D56 -0.00224 0.00000 -0.00001 0.00004 0.00003 -0.00221 D57 3.13790 0.00000 0.00000 0.00001 0.00001 3.13790 D58 -3.13705 0.00000 0.00001 -0.00001 0.00000 -3.13706 D59 0.00308 0.00000 0.00003 -0.00005 -0.00002 0.00306 D60 -0.00238 0.00000 0.00003 -0.00003 -0.00001 -0.00239 D61 -3.13793 0.00000 0.00002 -0.00002 0.00000 -3.13792 D62 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D63 0.00513 0.00000 0.00000 0.00002 0.00002 0.00515 D64 0.00381 0.00000 -0.00001 -0.00001 -0.00002 0.00379 D65 -3.13862 0.00000 -0.00007 0.00004 -0.00002 -3.13864 D66 3.13937 0.00000 0.00000 -0.00003 -0.00003 3.13934 D67 -0.00306 0.00000 -0.00006 0.00003 -0.00003 -0.00309 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002380 0.001800 NO RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.508487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003983 -0.093718 -0.003285 2 6 0 0.029061 0.130461 1.532681 3 6 0 1.351172 0.098938 2.233724 4 6 0 2.577129 -0.021812 1.560099 5 6 0 3.770089 -0.076712 2.280080 6 6 0 3.752035 -0.013007 3.674595 7 6 0 2.535585 0.112351 4.352703 8 6 0 1.344334 0.168800 3.636958 9 1 0 0.388671 0.263112 4.142192 10 1 0 2.519595 0.164503 5.438000 11 1 0 4.683690 -0.057763 4.232703 12 1 0 4.715264 -0.164691 1.751269 13 1 0 2.599611 -0.036516 0.476576 14 8 0 -1.009240 0.293327 2.149554 15 6 0 -1.393573 -0.216593 -0.564999 16 6 0 -1.871779 -1.451332 -1.014400 17 6 0 -3.157538 -1.565042 -1.546819 18 6 0 -3.974483 -0.438096 -1.639533 19 6 0 -3.502356 0.800442 -1.196015 20 6 0 -2.221076 0.910788 -0.659993 21 1 0 -1.851474 1.870332 -0.311817 22 1 0 -4.136923 1.680191 -1.263342 23 1 0 -4.974536 -0.522498 -2.056613 24 1 0 -3.516327 -2.530500 -1.893535 25 1 0 -1.234171 -2.330651 -0.948468 26 8 0 0.719393 1.017854 -0.561154 27 1 0 0.568997 0.994530 -1.520208 28 1 0 0.548289 -1.032502 -0.202621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552442 0.000000 3 C 2.618443 1.496808 0.000000 4 C 3.011714 2.552761 1.404038 0.000000 5 C 4.404271 3.820578 2.425729 1.394468 0.000000 6 C 5.251782 4.297548 2.802282 2.419004 1.396086 7 C 5.042431 3.772999 2.427568 2.796134 2.419816 8 C 3.888037 2.481813 1.404989 2.422697 2.790283 9 H 4.178552 2.637511 2.143737 3.396724 3.875168 10 H 6.000214 4.632002 3.411290 3.882801 3.405052 11 H 6.312254 5.384340 3.889235 3.403191 2.155867 12 H 5.027889 4.700574 3.408721 2.151414 1.086618 13 H 2.640232 2.784055 2.159749 1.083855 2.150409 14 O 2.410631 1.218658 2.369897 3.648124 4.795409 15 C 1.511219 2.558240 3.932688 4.507821 5.897240 16 C 2.526648 3.550053 4.831259 5.335199 6.676365 17 C 3.813463 4.744729 6.114720 6.702305 8.053092 18 C 4.315564 5.139510 6.607051 7.303051 8.687483 19 C 3.810057 4.512821 5.984308 6.725503 8.108087 20 C 2.528079 3.237259 4.668367 5.368549 6.746350 21 H 2.719449 3.156856 4.458089 5.166895 6.489290 22 H 4.677776 5.251174 6.696941 7.479781 8.841005 23 H 5.402374 6.192363 7.668621 8.388022 9.771084 24 H 4.680121 5.602628 6.902228 7.439845 8.748256 25 H 2.725851 3.716036 4.765841 5.113672 6.367603 26 O 1.434790 2.376587 3.009135 3.005295 4.310154 27 H 1.950532 3.218427 3.937751 3.814948 5.082985 28 H 1.103322 2.152522 2.803668 2.871387 4.178197 6 7 8 9 10 6 C 0.000000 7 C 1.398319 0.000000 8 C 2.414849 1.390884 0.000000 9 H 3.406920 2.162472 1.085102 0.000000 10 H 2.158707 1.086667 2.150583 2.495932 0.000000 11 H 1.086953 2.158168 3.399638 4.307939 2.487056 12 H 2.156386 3.405174 3.876881 4.961747 4.303640 13 H 3.399406 3.879513 3.406741 4.291243 4.966139 14 O 5.008925 4.177607 2.786967 2.434270 4.825261 15 C 6.670299 6.303196 5.030020 5.056101 7.175940 16 C 7.462087 7.118691 5.882460 5.885524 7.970480 17 C 8.798533 8.368372 7.081285 6.948567 9.165634 18 C 9.387212 8.865149 7.516614 7.277166 9.624326 19 C 8.775576 8.229123 6.873645 6.627614 8.982119 20 C 7.437749 6.956324 5.632626 5.503748 7.759924 21 H 7.130061 6.640372 5.357353 5.238283 7.421354 22 H 9.459694 8.861176 7.506092 7.190891 9.566322 23 H 10.452720 9.893648 8.533625 8.234461 10.620884 24 H 9.495838 9.089873 7.842104 7.712540 9.871514 25 H 7.183762 6.948506 5.824266 5.939364 7.816874 26 O 5.310477 5.316435 4.328462 4.774984 6.321296 27 H 6.175179 6.255940 5.280088 5.712290 7.273956 28 H 5.131877 5.100099 4.101119 4.536683 6.093888 11 12 13 14 15 11 H 0.000000 12 H 2.483938 0.000000 13 H 4.295617 2.473309 0.000000 14 O 6.072250 5.756592 3.991422 0.000000 15 C 7.744436 6.533428 4.130717 2.788643 0.000000 16 C 8.511656 7.259029 4.921183 3.714622 1.398293 17 C 9.856958 8.649819 6.290888 4.661748 2.427726 18 C 10.468608 9.331880 6.917940 4.866706 2.804422 19 C 9.859961 8.783350 6.382167 4.203050 2.424769 20 C 8.517767 7.421836 5.042637 3.121436 1.401703 21 H 8.190152 7.177722 4.906097 3.042146 2.151518 22 H 10.537087 9.531667 7.166260 4.832562 3.407556 23 H 11.534851 10.417303 8.001307 5.837892 3.891244 24 H 10.530218 9.308100 7.017270 5.532274 3.409583 25 H 8.187284 6.883003 4.689529 4.066152 2.154460 26 O 6.312976 4.765784 2.392446 3.295610 2.447141 27 H 7.150804 5.407206 3.028794 4.055819 2.496181 28 H 6.141967 4.683424 2.379331 3.117122 2.137254 16 17 18 19 20 16 C 0.000000 17 C 1.396272 0.000000 18 C 2.416361 1.394992 0.000000 19 C 2.786082 2.416087 1.397709 0.000000 20 C 2.413964 2.791622 2.419385 1.393260 0.000000 21 H 3.395215 3.877218 3.405706 2.156821 1.085614 22 H 3.872891 3.401630 2.157555 1.086814 2.150925 23 H 3.402358 2.155984 1.086823 2.158266 3.403879 24 H 2.154535 1.086762 2.156983 3.403220 3.878371 25 H 1.088160 2.154883 3.401271 3.874234 3.400606 26 O 3.607837 4.761667 5.031418 4.274749 2.944077 27 H 3.492201 4.520970 4.765487 4.088848 2.920871 28 H 2.586723 3.977891 4.782625 4.555682 3.413934 21 22 23 24 25 21 H 0.000000 22 H 2.482907 0.000000 23 H 4.303889 2.486505 0.000000 24 H 4.963959 4.302580 2.486974 0.000000 25 H 4.293559 4.961045 4.299736 2.478170 0.000000 26 O 2.719971 4.951319 6.085220 5.683958 3.896012 27 H 2.843575 4.762540 5.772335 5.408796 3.825588 28 H 3.767922 5.516796 5.847990 4.650193 2.327797 26 27 28 26 O 0.000000 27 H 0.971055 0.000000 28 H 2.088488 2.417710 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 0.479956 -0.726238 0.001440 2 6 0 -0.484879 0.487717 0.075480 3 6 0 -1.957006 0.231510 -0.011886 4 6 0 -2.512999 -1.057019 -0.055318 5 6 0 -3.893063 -1.221476 -0.168977 6 6 0 -4.729417 -0.105977 -0.241290 7 6 0 -4.183922 1.180670 -0.193621 8 6 0 -2.807867 1.347552 -0.078816 9 1 0 -2.362392 2.336341 -0.042845 10 1 0 -4.833421 2.050215 -0.247358 11 1 0 -5.804562 -0.237852 -0.331521 12 1 0 -4.316230 -2.221932 -0.196450 13 1 0 -1.871672 -1.926031 0.035575 14 8 0 -0.045314 1.620562 0.168068 15 6 0 1.935247 -0.326955 -0.079090 16 6 0 2.651544 -0.491603 -1.268641 17 6 0 3.999956 -0.136643 -1.341870 18 6 0 4.645099 0.381538 -0.218803 19 6 0 3.936997 0.545570 0.975046 20 6 0 2.590120 0.195903 1.044535 21 1 0 2.035720 0.324251 1.969048 22 1 0 4.435039 0.952129 1.851305 23 1 0 5.695477 0.655617 -0.271449 24 1 0 4.545208 -0.270922 -2.272311 25 1 0 2.151917 -0.901081 -2.144309 26 8 0 0.194126 -1.510389 1.168500 27 1 0 0.897280 -2.176582 1.237126 28 1 0 0.218551 -1.292832 -0.908482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535240 0.2516955 0.2413488 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7363544773 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 0.000006 -0.000004 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.147050884 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0095 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 0.000008593 0.000004166 0.000002128 2 6 0.000001175 -0.000000169 -0.000006407 3 6 -0.000003021 -0.000003686 0.000006631 4 6 0.000002884 0.000003032 -0.000001320 5 6 -0.000001841 -0.000002568 -0.000001078 6 6 -0.000001866 -0.000002315 0.000002268 7 6 -0.000000180 0.000001044 0.000000517 8 6 -0.000000889 -0.000000606 -0.000002253 9 1 -0.000001339 0.000002010 -0.000000194 10 1 -0.000000527 -0.000000730 0.000000534 11 1 -0.000000979 -0.000001143 0.000001405 12 1 0.000000026 -0.000002115 0.000001983 13 1 -0.000001517 -0.000004872 0.000000162 14 8 0.000000986 0.000003401 0.000002040 15 6 -0.000006412 -0.000005992 -0.000002515 16 6 0.000001193 0.000002672 0.000001576 17 6 -0.000002117 0.000002616 -0.000000587 18 6 0.000000615 0.000000023 -0.000001656 19 6 0.000002066 0.000001835 -0.000000613 20 6 0.000000830 0.000004106 -0.000000255 21 1 0.000001831 -0.000000148 -0.000001741 22 1 0.000001847 0.000001991 -0.000002178 23 1 0.000000405 0.000002460 -0.000001123 24 1 -0.000000661 0.000000973 0.000000416 25 1 -0.000001219 -0.000000457 0.000000666 26 8 -0.000001440 -0.000000792 0.000000225 27 1 0.000002934 -0.000004095 0.000001510 28 1 -0.000001379 -0.000000641 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008593 RMS 0.000002480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005455 RMS 0.000001112 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= 1.34D-08 DEPred=-1.51D-08 R=-8.88D-01 Trust test=-8.88D-01 RLast= 1.98D-03 DXMaxT set to 1.23D-01 ITU= -1 -1 0 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00163 0.00273 0.00592 0.00814 0.01489 Eigenvalues --- 0.01657 0.01945 0.02078 0.02104 0.02114 Eigenvalues --- 0.02127 0.02127 0.02134 0.02138 0.02139 Eigenvalues --- 0.02148 0.02149 0.02151 0.02155 0.02164 Eigenvalues --- 0.02165 0.02191 0.03795 0.05852 0.06615 Eigenvalues --- 0.09048 0.15179 0.15951 0.15970 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16641 0.19490 0.19951 0.21997 Eigenvalues --- 0.22008 0.22031 0.22109 0.23364 0.23813 Eigenvalues --- 0.24816 0.25061 0.26889 0.28123 0.31253 Eigenvalues --- 0.32991 0.34033 0.34873 0.35056 0.35173 Eigenvalues --- 0.35174 0.35189 0.35210 0.35217 0.35236 Eigenvalues --- 0.35434 0.35493 0.37159 0.41083 0.41871 Eigenvalues --- 0.42027 0.42232 0.43501 0.45316 0.45449 Eigenvalues --- 0.45777 0.46197 0.46278 0.46327 0.46753 Eigenvalues --- 0.47028 0.53467 0.96296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.78207164D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.16748 -0.15166 -0.04247 0.02633 0.00032 Iteration 1 RMS(Cart)= 0.00008892 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 0.00000 -0.00001 0.00000 -0.00002 2.93367 R2 2.85579 0.00001 0.00002 0.00000 0.00002 2.85581 R3 2.71136 0.00000 -0.00001 -0.00001 -0.00002 2.71134 R4 2.08498 0.00000 0.00000 0.00000 0.00000 2.08498 R5 2.82856 0.00000 -0.00001 0.00000 -0.00001 2.82855 R6 2.30293 0.00000 0.00000 0.00000 0.00000 2.30293 R7 2.65325 0.00000 0.00001 0.00000 0.00001 2.65325 R8 2.65504 0.00000 0.00000 -0.00001 -0.00001 2.65504 R9 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R10 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R11 2.63822 0.00000 0.00000 0.00000 0.00000 2.63822 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R14 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R15 2.62839 0.00000 0.00000 0.00000 0.00000 2.62839 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R18 2.64239 0.00000 0.00000 -0.00001 -0.00001 2.64238 R19 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R20 2.63857 0.00000 0.00000 0.00000 0.00000 2.63857 R21 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R22 2.63615 0.00000 0.00000 0.00000 0.00000 2.63615 R23 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R24 2.64129 0.00000 0.00000 0.00000 0.00000 2.64129 R25 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R26 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R28 2.05151 0.00000 0.00000 0.00000 0.00000 2.05151 R29 1.83503 0.00000 0.00000 0.00000 0.00000 1.83502 A1 1.97625 0.00000 0.00000 0.00000 0.00000 1.97625 A2 1.83875 0.00000 0.00004 -0.00001 0.00002 1.83877 A3 1.86884 0.00000 -0.00003 0.00001 -0.00002 1.86882 A4 1.96014 0.00000 -0.00001 0.00001 0.00000 1.96015 A5 1.89641 0.00000 0.00000 -0.00002 -0.00001 1.89640 A6 1.92086 0.00000 -0.00001 0.00001 0.00000 1.92087 A7 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 A8 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A9 2.11566 0.00000 0.00000 -0.00001 -0.00001 2.11564 A10 2.15120 0.00000 -0.00001 0.00000 -0.00001 2.15118 A11 2.05153 0.00000 0.00001 0.00000 0.00001 2.05153 A12 2.08025 0.00000 0.00001 0.00000 0.00001 2.08026 A13 2.09747 0.00000 0.00000 0.00000 -0.00001 2.09746 A14 2.09314 0.00000 -0.00002 0.00000 -0.00001 2.09312 A15 2.09194 0.00000 0.00002 0.00000 0.00002 2.09196 A16 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A17 2.08985 0.00000 0.00000 0.00000 0.00001 2.08985 A18 2.09561 0.00000 0.00000 0.00000 -0.00001 2.09561 A19 2.09409 0.00000 0.00001 0.00000 0.00000 2.09410 A20 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A21 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A22 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A23 2.09606 0.00000 0.00000 0.00000 -0.00001 2.09605 A24 2.09370 0.00000 0.00000 0.00000 0.00001 2.09371 A25 2.10339 0.00000 0.00000 0.00000 0.00000 2.10338 A26 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A27 2.11558 0.00000 0.00001 0.00000 0.00001 2.11558 A28 2.10311 0.00000 0.00001 -0.00001 0.00001 2.10312 A29 2.10104 0.00000 -0.00001 0.00000 -0.00001 2.10103 A30 2.07892 0.00000 -0.00001 0.00001 0.00000 2.07892 A31 2.10527 0.00000 0.00001 -0.00001 0.00000 2.10527 A32 2.08713 0.00000 0.00000 0.00001 0.00000 2.08713 A33 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A34 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A35 2.09211 0.00000 0.00000 0.00000 -0.00001 2.09210 A36 2.09802 0.00000 0.00000 0.00000 0.00001 2.09802 A37 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A38 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A39 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A40 2.09774 0.00000 0.00000 0.00000 0.00000 2.09775 A41 2.09487 0.00000 0.00000 0.00000 0.00000 2.09486 A42 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A43 2.10050 0.00000 0.00000 0.00000 0.00000 2.10050 A44 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A45 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A46 1.86312 0.00000 -0.00002 0.00000 -0.00002 1.86310 D1 3.01176 0.00000 -0.00009 -0.00004 -0.00013 3.01163 D2 -0.09777 0.00000 -0.00008 -0.00006 -0.00013 -0.09791 D3 -1.12280 0.00000 -0.00007 -0.00004 -0.00011 -1.12291 D4 2.05086 0.00000 -0.00006 -0.00005 -0.00011 2.05074 D5 0.92194 0.00000 -0.00008 -0.00003 -0.00011 0.92184 D6 -2.18759 0.00000 -0.00006 -0.00004 -0.00011 -2.18770 D7 -1.89315 0.00000 -0.00001 0.00000 -0.00001 -1.89316 D8 1.26450 0.00000 -0.00001 0.00003 0.00002 1.26451 D9 2.30997 0.00000 -0.00005 0.00001 -0.00004 2.30993 D10 -0.81557 0.00000 -0.00005 0.00004 -0.00001 -0.81558 D11 0.18082 0.00000 -0.00004 0.00000 -0.00004 0.18078 D12 -2.94472 0.00000 -0.00004 0.00003 -0.00001 -2.94473 D13 -2.95185 0.00000 -0.00006 -0.00018 -0.00024 -2.95209 D14 -0.79297 0.00000 -0.00004 -0.00018 -0.00022 -0.79319 D15 1.32222 0.00000 -0.00005 -0.00019 -0.00023 1.32199 D16 0.08720 0.00000 0.00013 0.00005 0.00017 0.08737 D17 -3.03236 0.00000 0.00008 0.00004 0.00011 -3.03224 D18 -3.08673 0.00000 0.00012 0.00006 0.00018 -3.08655 D19 0.07691 0.00000 0.00007 0.00005 0.00012 0.07703 D20 -3.11474 0.00000 -0.00006 0.00000 -0.00006 -3.11480 D21 0.06532 0.00000 -0.00006 -0.00005 -0.00011 0.06521 D22 0.00446 0.00000 -0.00001 0.00001 0.00000 0.00446 D23 -3.09866 0.00000 -0.00001 -0.00004 -0.00005 -3.09871 D24 3.11477 0.00000 0.00004 0.00000 0.00004 3.11481 D25 -0.02233 0.00000 0.00003 0.00001 0.00003 -0.02230 D26 -0.00571 0.00000 -0.00001 -0.00001 -0.00001 -0.00572 D27 3.14038 0.00000 -0.00002 0.00000 -0.00002 3.14035 D28 0.00090 0.00000 0.00001 0.00000 0.00001 0.00091 D29 -3.13573 0.00000 0.00001 0.00000 0.00001 -3.13572 D30 3.10405 0.00000 0.00001 0.00004 0.00006 3.10410 D31 -0.03259 0.00000 0.00001 0.00005 0.00006 -0.03252 D32 -0.00510 0.00000 -0.00001 0.00000 -0.00001 -0.00510 D33 3.13980 0.00000 -0.00001 0.00002 0.00001 3.13980 D34 3.13152 0.00000 -0.00001 -0.00001 -0.00001 3.13151 D35 -0.00677 0.00000 -0.00001 0.00001 0.00000 -0.00677 D36 0.00386 0.00000 -0.00001 0.00000 -0.00001 0.00385 D37 -3.13903 0.00000 0.00000 -0.00002 -0.00001 -3.13904 D38 -3.14103 0.00000 0.00000 -0.00002 -0.00002 -3.14105 D39 -0.00074 0.00000 0.00001 -0.00003 -0.00003 -0.00076 D40 0.00157 0.00000 0.00002 0.00000 0.00002 0.00158 D41 3.13853 0.00000 0.00003 0.00000 0.00003 3.13856 D42 -3.13873 0.00000 0.00001 0.00002 0.00002 -3.13871 D43 -0.00176 0.00000 0.00002 0.00002 0.00003 -0.00173 D44 -3.12979 0.00000 0.00002 0.00002 0.00003 -3.12975 D45 0.01100 0.00000 0.00001 0.00002 0.00003 0.01103 D46 -0.00404 0.00000 0.00002 -0.00001 0.00000 -0.00404 D47 3.13674 0.00000 0.00001 -0.00001 0.00000 3.13674 D48 3.12518 0.00000 -0.00001 -0.00002 -0.00003 3.12515 D49 -0.01559 0.00000 -0.00001 0.00000 -0.00002 -0.01560 D50 -0.00058 0.00000 -0.00001 0.00001 0.00000 -0.00058 D51 -3.14135 0.00000 -0.00001 0.00002 0.00001 -3.14134 D52 0.00546 0.00000 -0.00002 0.00002 0.00000 0.00546 D53 3.14033 0.00000 -0.00001 0.00000 0.00000 3.14032 D54 -3.13533 0.00000 -0.00001 0.00001 0.00001 -3.13532 D55 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D56 -0.00221 0.00000 0.00001 -0.00002 -0.00001 -0.00222 D57 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13790 D58 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D59 0.00306 0.00000 -0.00001 0.00001 0.00000 0.00305 D60 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 D61 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13793 D62 3.14068 0.00000 0.00000 0.00000 0.00001 3.14069 D63 0.00515 0.00000 0.00001 -0.00001 0.00000 0.00514 D64 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D65 -3.13864 0.00000 0.00000 -0.00002 -0.00002 -3.13866 D66 3.13934 0.00000 0.00000 0.00001 0.00001 3.13935 D67 -0.00309 0.00000 0.00000 -0.00001 -0.00001 -0.00309 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.466334D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5112 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4348 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2187 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,8) 1.405 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R14 R(6,11) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3983 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0882 -DE/DX = 0.0 ! ! R22 R(17,18) 1.395 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3977 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0856 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.2305 -DE/DX = 0.0 ! ! A2 A(2,1,26) 105.3527 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.0766 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.308 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.6564 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.0574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4213 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2182 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2545 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5439 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1761 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9278 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8595 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1902 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7395 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0697 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9828 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9948 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0222 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9446 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0951 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9602 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5153 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2706 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2136 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.4994 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.3809 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1134 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6231 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5838 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7931 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9225 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8688 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.2075 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7982 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1086 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0932 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1919 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.027 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7802 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.35 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.2203 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.4297 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7488 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.561 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -5.6021 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -64.3316 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 117.5054 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 52.8234 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -125.3396 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -108.4694 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 72.4503 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 132.3516 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -46.7286 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 10.36 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -168.7202 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -169.1283 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -45.4337 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 75.7576 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.9959 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -173.7412 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -176.8564 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 4.4066 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.4615 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 3.7426 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2558 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -177.5401 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.4633 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.2794 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3269 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9303 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0515 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.6644 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 177.8488 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -1.867 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.292 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.8972 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.4229 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3879 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.2213 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8531 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.9679 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0423 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0897 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.8248 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.836 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.1009 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -179.3235 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.6302 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.2317 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.722 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 179.0596 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.893 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0333 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.9859 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3126 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9276 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.641 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.026 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1266 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.7887 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7402 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1751 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1368 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.7898 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.948 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2949 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2172 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.8308 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8711 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.1769 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003983 -0.093718 -0.003285 2 6 0 0.029061 0.130461 1.532681 3 6 0 1.351172 0.098938 2.233724 4 6 0 2.577129 -0.021812 1.560099 5 6 0 3.770089 -0.076712 2.280080 6 6 0 3.752035 -0.013007 3.674595 7 6 0 2.535585 0.112351 4.352703 8 6 0 1.344334 0.168800 3.636958 9 1 0 0.388671 0.263112 4.142192 10 1 0 2.519595 0.164503 5.438000 11 1 0 4.683690 -0.057763 4.232703 12 1 0 4.715264 -0.164691 1.751269 13 1 0 2.599611 -0.036516 0.476576 14 8 0 -1.009240 0.293327 2.149554 15 6 0 -1.393573 -0.216593 -0.564999 16 6 0 -1.871779 -1.451332 -1.014400 17 6 0 -3.157538 -1.565042 -1.546819 18 6 0 -3.974483 -0.438096 -1.639533 19 6 0 -3.502356 0.800442 -1.196015 20 6 0 -2.221076 0.910788 -0.659993 21 1 0 -1.851474 1.870332 -0.311817 22 1 0 -4.136923 1.680191 -1.263342 23 1 0 -4.974536 -0.522498 -2.056613 24 1 0 -3.516327 -2.530500 -1.893535 25 1 0 -1.234171 -2.330651 -0.948468 26 8 0 0.719393 1.017854 -0.561154 27 1 0 0.568997 0.994530 -1.520208 28 1 0 0.548289 -1.032502 -0.202621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552442 0.000000 3 C 2.618443 1.496808 0.000000 4 C 3.011714 2.552761 1.404038 0.000000 5 C 4.404271 3.820578 2.425729 1.394468 0.000000 6 C 5.251782 4.297548 2.802282 2.419004 1.396086 7 C 5.042431 3.772999 2.427568 2.796134 2.419816 8 C 3.888037 2.481813 1.404989 2.422697 2.790283 9 H 4.178552 2.637511 2.143737 3.396724 3.875168 10 H 6.000214 4.632002 3.411290 3.882801 3.405052 11 H 6.312254 5.384340 3.889235 3.403191 2.155867 12 H 5.027889 4.700574 3.408721 2.151414 1.086618 13 H 2.640232 2.784055 2.159749 1.083855 2.150409 14 O 2.410631 1.218658 2.369897 3.648124 4.795409 15 C 1.511219 2.558240 3.932688 4.507821 5.897240 16 C 2.526648 3.550053 4.831259 5.335199 6.676365 17 C 3.813463 4.744729 6.114720 6.702305 8.053092 18 C 4.315564 5.139510 6.607051 7.303051 8.687483 19 C 3.810057 4.512821 5.984308 6.725503 8.108087 20 C 2.528079 3.237259 4.668367 5.368549 6.746350 21 H 2.719449 3.156856 4.458089 5.166895 6.489290 22 H 4.677776 5.251174 6.696941 7.479781 8.841005 23 H 5.402374 6.192363 7.668621 8.388022 9.771084 24 H 4.680121 5.602628 6.902228 7.439845 8.748256 25 H 2.725851 3.716036 4.765841 5.113672 6.367603 26 O 1.434790 2.376587 3.009135 3.005295 4.310154 27 H 1.950532 3.218427 3.937751 3.814948 5.082985 28 H 1.103322 2.152522 2.803668 2.871387 4.178197 6 7 8 9 10 6 C 0.000000 7 C 1.398319 0.000000 8 C 2.414849 1.390884 0.000000 9 H 3.406920 2.162472 1.085102 0.000000 10 H 2.158707 1.086667 2.150583 2.495932 0.000000 11 H 1.086953 2.158168 3.399638 4.307939 2.487056 12 H 2.156386 3.405174 3.876881 4.961747 4.303640 13 H 3.399406 3.879513 3.406741 4.291243 4.966139 14 O 5.008925 4.177607 2.786967 2.434270 4.825261 15 C 6.670299 6.303196 5.030020 5.056101 7.175940 16 C 7.462087 7.118691 5.882460 5.885524 7.970480 17 C 8.798533 8.368372 7.081285 6.948567 9.165634 18 C 9.387212 8.865149 7.516614 7.277166 9.624326 19 C 8.775576 8.229123 6.873645 6.627614 8.982119 20 C 7.437749 6.956324 5.632626 5.503748 7.759924 21 H 7.130061 6.640372 5.357353 5.238283 7.421354 22 H 9.459694 8.861176 7.506092 7.190891 9.566322 23 H 10.452720 9.893648 8.533625 8.234461 10.620884 24 H 9.495838 9.089873 7.842104 7.712540 9.871514 25 H 7.183762 6.948506 5.824266 5.939364 7.816874 26 O 5.310477 5.316435 4.328462 4.774984 6.321296 27 H 6.175179 6.255940 5.280088 5.712290 7.273956 28 H 5.131877 5.100099 4.101119 4.536683 6.093888 11 12 13 14 15 11 H 0.000000 12 H 2.483938 0.000000 13 H 4.295617 2.473309 0.000000 14 O 6.072250 5.756592 3.991422 0.000000 15 C 7.744436 6.533428 4.130717 2.788643 0.000000 16 C 8.511656 7.259029 4.921183 3.714622 1.398293 17 C 9.856958 8.649819 6.290888 4.661748 2.427726 18 C 10.468608 9.331880 6.917940 4.866706 2.804422 19 C 9.859961 8.783350 6.382167 4.203050 2.424769 20 C 8.517767 7.421836 5.042637 3.121436 1.401703 21 H 8.190152 7.177722 4.906097 3.042146 2.151518 22 H 10.537087 9.531667 7.166260 4.832562 3.407556 23 H 11.534851 10.417303 8.001307 5.837892 3.891244 24 H 10.530218 9.308100 7.017270 5.532274 3.409583 25 H 8.187284 6.883003 4.689529 4.066152 2.154460 26 O 6.312976 4.765784 2.392446 3.295610 2.447141 27 H 7.150804 5.407206 3.028794 4.055819 2.496181 28 H 6.141967 4.683424 2.379331 3.117122 2.137254 16 17 18 19 20 16 C 0.000000 17 C 1.396272 0.000000 18 C 2.416361 1.394992 0.000000 19 C 2.786082 2.416087 1.397709 0.000000 20 C 2.413964 2.791622 2.419385 1.393260 0.000000 21 H 3.395215 3.877218 3.405706 2.156821 1.085614 22 H 3.872891 3.401630 2.157555 1.086814 2.150925 23 H 3.402358 2.155984 1.086823 2.158266 3.403879 24 H 2.154535 1.086762 2.156983 3.403220 3.878371 25 H 1.088160 2.154883 3.401271 3.874234 3.400606 26 O 3.607837 4.761667 5.031418 4.274749 2.944077 27 H 3.492201 4.520970 4.765487 4.088848 2.920871 28 H 2.586723 3.977891 4.782625 4.555682 3.413934 21 22 23 24 25 21 H 0.000000 22 H 2.482907 0.000000 23 H 4.303889 2.486505 0.000000 24 H 4.963959 4.302580 2.486974 0.000000 25 H 4.293559 4.961045 4.299736 2.478170 0.000000 26 O 2.719971 4.951319 6.085220 5.683958 3.896012 27 H 2.843575 4.762540 5.772335 5.408796 3.825588 28 H 3.767922 5.516796 5.847990 4.650193 2.327797 26 27 28 26 O 0.000000 27 H 0.971055 0.000000 28 H 2.088488 2.417710 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 0.479956 -0.726238 0.001440 2 6 0 -0.484879 0.487717 0.075480 3 6 0 -1.957006 0.231510 -0.011886 4 6 0 -2.512999 -1.057019 -0.055318 5 6 0 -3.893063 -1.221476 -0.168977 6 6 0 -4.729417 -0.105977 -0.241290 7 6 0 -4.183922 1.180670 -0.193621 8 6 0 -2.807867 1.347552 -0.078816 9 1 0 -2.362392 2.336341 -0.042845 10 1 0 -4.833421 2.050215 -0.247358 11 1 0 -5.804562 -0.237852 -0.331521 12 1 0 -4.316230 -2.221932 -0.196450 13 1 0 -1.871672 -1.926031 0.035575 14 8 0 -0.045314 1.620562 0.168068 15 6 0 1.935247 -0.326955 -0.079090 16 6 0 2.651544 -0.491603 -1.268641 17 6 0 3.999956 -0.136643 -1.341870 18 6 0 4.645099 0.381538 -0.218803 19 6 0 3.936997 0.545570 0.975046 20 6 0 2.590120 0.195903 1.044535 21 1 0 2.035720 0.324251 1.969048 22 1 0 4.435039 0.952129 1.851305 23 1 0 5.695477 0.655617 -0.271449 24 1 0 4.545208 -0.270922 -2.272311 25 1 0 2.151917 -0.901081 -2.144309 26 8 0 0.194126 -1.510389 1.168500 27 1 0 0.897280 -2.176582 1.237126 28 1 0 0.218551 -1.292832 -0.908482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535240 0.2516955 0.2413488 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16006 -19.13952 -10.27518 -10.24989 -10.20038 Alpha occ. eigenvalues -- -10.19922 -10.19767 -10.19571 -10.19541 -10.19507 Alpha occ. eigenvalues -- -10.19404 -10.19229 -10.19099 -10.19045 -10.18939 Alpha occ. eigenvalues -- -10.18800 -1.04405 -1.02646 -0.85857 -0.85383 Alpha occ. eigenvalues -- -0.77320 -0.75998 -0.74948 -0.74393 -0.69962 Alpha occ. eigenvalues -- -0.63085 -0.60976 -0.60626 -0.59008 -0.54875 Alpha occ. eigenvalues -- -0.52642 -0.51175 -0.50340 -0.47308 -0.46957 Alpha occ. eigenvalues -- -0.45316 -0.44317 -0.43691 -0.42706 -0.42334 Alpha occ. eigenvalues -- -0.41988 -0.41098 -0.39037 -0.37799 -0.36256 Alpha occ. eigenvalues -- -0.35791 -0.35563 -0.34554 -0.34451 -0.33573 Alpha occ. eigenvalues -- -0.29017 -0.25637 -0.25525 -0.25332 -0.24605 Alpha occ. eigenvalues -- -0.24229 Alpha virt. eigenvalues -- -0.05653 -0.00873 -0.00339 0.00023 0.03683 Alpha virt. eigenvalues -- 0.08956 0.09343 0.09870 0.11977 0.14358 Alpha virt. eigenvalues -- 0.14730 0.15182 0.16018 0.16728 0.16896 Alpha virt. eigenvalues -- 0.18110 0.18710 0.18927 0.20697 0.22668 Alpha virt. eigenvalues -- 0.24083 0.25053 0.27610 0.29478 0.30432 Alpha virt. eigenvalues -- 0.30633 0.31622 0.32098 0.34216 0.35292 Alpha virt. eigenvalues -- 0.37853 0.38858 0.46505 0.50036 0.51173 Alpha virt. eigenvalues -- 0.52525 0.53184 0.53514 0.54205 0.55116 Alpha virt. eigenvalues -- 0.55873 0.56070 0.56585 0.57124 0.58554 Alpha virt. eigenvalues -- 0.59002 0.59311 0.59582 0.60281 0.60984 Alpha virt. eigenvalues -- 0.61086 0.61280 0.61770 0.62279 0.62934 Alpha virt. eigenvalues -- 0.64003 0.65523 0.66333 0.67378 0.68767 Alpha virt. eigenvalues -- 0.69692 0.72085 0.75209 0.77105 0.78398 Alpha virt. eigenvalues -- 0.78876 0.81862 0.82554 0.82881 0.83449 Alpha virt. eigenvalues -- 0.83987 0.84086 0.84402 0.85095 0.85760 Alpha virt. eigenvalues -- 0.88194 0.89863 0.90049 0.90768 0.92733 Alpha virt. eigenvalues -- 0.93746 0.94900 0.95893 0.96395 1.00068 Alpha virt. eigenvalues -- 1.00588 1.01771 1.02837 1.05360 1.07088 Alpha virt. eigenvalues -- 1.08628 1.09811 1.11426 1.13319 1.14364 Alpha virt. eigenvalues -- 1.16623 1.17300 1.18540 1.20673 1.23654 Alpha virt. eigenvalues -- 1.25376 1.26354 1.28855 1.30203 1.34918 Alpha virt. eigenvalues -- 1.36509 1.41878 1.42220 1.43242 1.43723 Alpha virt. eigenvalues -- 1.45093 1.45395 1.46771 1.47936 1.48759 Alpha virt. eigenvalues -- 1.49166 1.49256 1.50631 1.51291 1.55747 Alpha virt. eigenvalues -- 1.60067 1.65079 1.68471 1.72206 1.74708 Alpha virt. eigenvalues -- 1.76198 1.78622 1.79692 1.80756 1.81853 Alpha virt. eigenvalues -- 1.83815 1.88491 1.89062 1.89753 1.91343 Alpha virt. eigenvalues -- 1.92940 1.94357 1.95921 1.97064 1.98148 Alpha virt. eigenvalues -- 1.99229 2.00099 2.03725 2.05229 2.05847 Alpha virt. eigenvalues -- 2.08428 2.11893 2.13913 2.14018 2.14394 Alpha virt. eigenvalues -- 2.15607 2.15945 2.17028 2.19188 2.20450 Alpha virt. eigenvalues -- 2.28247 2.28367 2.29327 2.29974 2.30593 Alpha virt. eigenvalues -- 2.30954 2.31442 2.36026 2.43971 2.45337 Alpha virt. eigenvalues -- 2.47785 2.50678 2.53119 2.58031 2.59309 Alpha virt. eigenvalues -- 2.59635 2.60554 2.63973 2.64274 2.65548 Alpha virt. eigenvalues -- 2.67697 2.72345 2.73889 2.74283 2.74934 Alpha virt. eigenvalues -- 2.75551 2.77499 2.80207 2.84485 2.90131 Alpha virt. eigenvalues -- 2.95201 2.98572 3.01893 3.08816 3.16409 Alpha virt. eigenvalues -- 3.41190 3.42119 3.75991 4.01001 4.08140 Alpha virt. eigenvalues -- 4.09178 4.11243 4.11819 4.13310 4.17699 Alpha virt. eigenvalues -- 4.31877 4.32962 4.35132 4.38106 4.46117 Alpha virt. eigenvalues -- 4.59107 4.71260 4.73008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287342 0.227374 -0.101581 -0.008180 -0.000540 -0.000010 2 C 0.227374 4.696236 0.282812 -0.044623 0.005166 0.000123 3 C -0.101581 0.282812 4.976647 0.508168 -0.010609 -0.036875 4 C -0.008180 -0.044623 0.508168 5.035657 0.507585 -0.032028 5 C -0.000540 0.005166 -0.010609 0.507585 4.888198 0.544129 6 C -0.000010 0.000123 -0.036875 -0.032028 0.544129 4.854581 7 C -0.000102 0.006846 -0.017794 -0.043049 -0.025300 0.534229 8 C 0.010807 -0.032461 0.477878 -0.076124 -0.044368 -0.029644 9 H 0.000801 -0.011622 -0.043748 0.006421 0.000161 0.004480 10 H 0.000002 -0.000146 0.003421 0.000750 0.004561 -0.043451 11 H 0.000000 0.000007 0.000519 0.004801 -0.042817 0.360081 12 H 0.000014 -0.000125 0.003532 -0.038664 0.358895 -0.043196 13 H 0.006382 -0.014662 -0.033616 0.342785 -0.046855 0.004746 14 O -0.099149 0.574443 -0.086502 0.004076 -0.000068 -0.000010 15 C 0.326864 -0.016894 0.006007 0.000537 -0.000003 0.000000 16 C -0.040818 0.000433 -0.000257 0.000002 0.000000 0.000000 17 C 0.006179 -0.000173 0.000002 0.000000 0.000000 0.000000 18 C 0.000367 0.000020 0.000000 0.000000 0.000000 0.000000 19 C 0.005540 -0.000116 -0.000002 0.000000 0.000000 0.000000 20 C -0.059404 -0.010156 0.000187 -0.000015 0.000000 0.000000 21 H -0.010711 0.000494 -0.000149 -0.000001 0.000000 0.000000 22 H -0.000174 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000162 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.010836 0.000064 -0.000030 0.000001 0.000000 0.000000 26 O 0.192727 -0.040785 0.002110 -0.009202 0.000140 0.000006 27 H -0.027642 0.006337 -0.000394 0.000110 -0.000011 0.000000 28 H 0.338365 -0.040086 -0.002255 0.003606 0.000099 -0.000010 7 8 9 10 11 12 1 C -0.000102 0.010807 0.000801 0.000002 0.000000 0.000014 2 C 0.006846 -0.032461 -0.011622 -0.000146 0.000007 -0.000125 3 C -0.017794 0.477878 -0.043748 0.003421 0.000519 0.003532 4 C -0.043049 -0.076124 0.006421 0.000750 0.004801 -0.038664 5 C -0.025300 -0.044368 0.000161 0.004561 -0.042817 0.358895 6 C 0.534229 -0.029644 0.004480 -0.043451 0.360081 -0.043196 7 C 4.907666 0.492745 -0.044093 0.360539 -0.042937 0.004564 8 C 0.492745 5.031403 0.354650 -0.039771 0.004549 0.000761 9 H -0.044093 0.354650 0.557702 -0.004728 -0.000151 0.000017 10 H 0.360539 -0.039771 -0.004728 0.587427 -0.005392 -0.000176 11 H -0.042937 0.004549 -0.000151 -0.005392 0.590819 -0.005486 12 H 0.004564 0.000761 0.000017 -0.000176 -0.005486 0.590624 13 H 0.000107 0.006488 -0.000133 0.000015 -0.000154 -0.005355 14 O 0.000979 -0.001023 0.017608 0.000002 0.000000 0.000000 15 C 0.000000 -0.000179 -0.000002 0.000000 0.000000 0.000000 16 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000007 -0.000004 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000007 -0.000117 -0.000010 0.000000 0.000000 -0.000010 27 H 0.000000 0.000021 0.000001 0.000000 0.000000 0.000000 28 H 0.000003 -0.000469 -0.000051 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006382 -0.099149 0.326864 -0.040818 0.006179 0.000367 2 C -0.014662 0.574443 -0.016894 0.000433 -0.000173 0.000020 3 C -0.033616 -0.086502 0.006007 -0.000257 0.000002 0.000000 4 C 0.342785 0.004076 0.000537 0.000002 0.000000 0.000000 5 C -0.046855 -0.000068 -0.000003 0.000000 0.000000 0.000000 6 C 0.004746 -0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000107 0.000979 0.000000 0.000000 0.000000 0.000000 8 C 0.006488 -0.001023 -0.000179 0.000002 0.000000 0.000000 9 H -0.000133 0.017608 -0.000002 0.000000 0.000000 0.000000 10 H 0.000015 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000154 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005355 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.569020 0.000019 0.000474 -0.000024 0.000000 0.000000 14 O 0.000019 8.027061 0.001594 -0.000549 -0.000016 0.000024 15 C 0.000474 0.001594 4.731307 0.525440 -0.016292 -0.034337 16 C -0.000024 -0.000549 0.525440 4.991013 0.517449 -0.036824 17 C 0.000000 -0.000016 -0.016292 0.517449 4.866095 0.553529 18 C 0.000000 0.000024 -0.034337 -0.036824 0.553529 4.851371 19 C 0.000000 -0.000145 -0.020387 -0.044671 -0.026215 0.543271 20 C -0.000019 0.006636 0.521205 -0.050237 -0.044460 -0.034645 21 H -0.000008 0.001310 -0.044265 0.006354 0.000332 0.004603 22 H 0.000000 -0.000004 0.003564 0.000907 0.004537 -0.043312 23 H 0.000000 0.000000 0.000665 0.004820 -0.043133 0.359099 24 H 0.000000 0.000000 0.003614 -0.039504 0.357263 -0.042873 25 H -0.000010 0.000054 -0.045243 0.351636 -0.045123 0.004716 26 O 0.018225 0.000069 -0.036955 0.001836 -0.000077 0.000007 27 H 0.000297 -0.000120 0.005978 0.001327 -0.000087 -0.000031 28 H -0.004429 0.002444 -0.054343 -0.005499 0.000034 -0.000009 19 20 21 22 23 24 1 C 0.005540 -0.059404 -0.010711 -0.000174 0.000007 -0.000162 2 C -0.000116 -0.010156 0.000494 -0.000004 0.000000 0.000000 3 C -0.000002 0.000187 -0.000149 0.000000 0.000000 0.000000 4 C 0.000000 -0.000015 -0.000001 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000019 -0.000008 0.000000 0.000000 0.000000 14 O -0.000145 0.006636 0.001310 -0.000004 0.000000 0.000000 15 C -0.020387 0.521205 -0.044265 0.003564 0.000665 0.003614 16 C -0.044671 -0.050237 0.006354 0.000907 0.004820 -0.039504 17 C -0.026215 -0.044460 0.000332 0.004537 -0.043133 0.357263 18 C 0.543271 -0.034645 0.004603 -0.043312 0.359099 -0.042873 19 C 4.879327 0.519396 -0.042116 0.357988 -0.042959 0.004581 20 C 0.519396 4.966870 0.355756 -0.039620 0.004585 0.000780 21 H -0.042116 0.355756 0.579530 -0.005143 -0.000166 0.000017 22 H 0.357988 -0.039620 -0.005143 0.594121 -0.005492 -0.000183 23 H -0.042959 0.004585 -0.000166 -0.005492 0.597286 -0.005573 24 H 0.004581 0.000780 0.000017 -0.000183 -0.005573 0.596753 25 H 0.000367 0.006413 -0.000160 0.000018 -0.000180 -0.005465 26 O 0.000383 0.000821 0.008604 0.000001 0.000000 0.000000 27 H -0.000244 0.000686 -0.000004 0.000004 0.000000 0.000000 28 H -0.000081 0.008478 0.000402 0.000003 0.000000 -0.000006 25 26 27 28 1 C -0.010836 0.192727 -0.027642 0.338365 2 C 0.000064 -0.040785 0.006337 -0.040086 3 C -0.000030 0.002110 -0.000394 -0.002255 4 C 0.000001 -0.009202 0.000110 0.003606 5 C 0.000000 0.000140 -0.000011 0.000099 6 C 0.000000 0.000006 0.000000 -0.000010 7 C 0.000000 -0.000007 0.000000 0.000003 8 C 0.000000 -0.000117 0.000021 -0.000469 9 H 0.000000 -0.000010 0.000001 -0.000051 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000010 0.000000 0.000000 13 H -0.000010 0.018225 0.000297 -0.004429 14 O 0.000054 0.000069 -0.000120 0.002444 15 C -0.045243 -0.036955 0.005978 -0.054343 16 C 0.351636 0.001836 0.001327 -0.005499 17 C -0.045123 -0.000077 -0.000087 0.000034 18 C 0.004716 0.000007 -0.000031 -0.000009 19 C 0.000367 0.000383 -0.000244 -0.000081 20 C 0.006413 0.000821 0.000686 0.008478 21 H -0.000160 0.008604 -0.000004 0.000402 22 H 0.000018 0.000001 0.000004 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005465 0.000000 0.000000 -0.000006 25 H 0.608042 0.000058 0.000035 0.009316 26 O 0.000058 8.298048 0.228815 -0.039710 27 H 0.000035 0.228815 0.390100 -0.003638 28 H 0.009316 -0.039710 -0.003638 0.655677 Mulliken charges: 1 1 C -0.043458 2 C 0.411495 3 C 0.072529 4 C -0.162613 5 C -0.138364 6 C -0.117151 7 C -0.134398 8 C -0.155140 9 H 0.162701 10 H 0.136948 11 H 0.136162 12 H 0.134604 13 H 0.156707 14 O -0.448732 15 C 0.141650 16 C -0.182834 17 C -0.129847 18 C -0.124977 19 C -0.133918 20 C -0.153246 21 H 0.145324 22 H 0.132790 23 H 0.131041 24 H 0.130759 25 H 0.126329 26 O -0.624978 27 H 0.398460 28 H 0.132157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088699 2 C 0.411495 3 C 0.072529 4 C -0.005906 5 C -0.003760 6 C 0.019011 7 C 0.002550 8 C 0.007561 14 O -0.448732 15 C 0.141650 16 C -0.056505 17 C 0.000913 18 C 0.006064 19 C -0.001128 20 C -0.007923 26 O -0.226518 Electronic spatial extent (au): = 4503.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1657 Y= -2.4134 Z= -0.8839 Tot= 2.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9692 YY= -89.5833 ZZ= -90.6608 XY= -1.6255 XZ= 1.7678 YZ= 1.2826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1019 YY= -4.5122 ZZ= -5.5897 XY= -1.6255 XZ= 1.7678 YZ= 1.2826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1848 YYY= -17.4085 ZZZ= 4.8074 XYY= -15.3276 XXY= 11.7300 XXZ= -3.9755 XZZ= 23.2968 YZZ= -0.5126 YYZ= 4.7923 XYZ= 2.4261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4601.4610 YYYY= -549.5450 ZZZZ= -376.2915 XXXY= 60.1388 XXXZ= 10.4839 YYYX= -24.6400 YYYZ= -22.1435 ZZZX= -7.1356 ZZZY= 2.8917 XXYY= -929.2445 XXZZ= -929.5455 YYZZ= -162.5953 XXYZ= 14.4269 YYXZ= 16.6094 ZZXY= -3.6127 N-N= 9.877363544773D+02 E-N=-3.582525836369D+03 KE= 6.846342372287D+02 B after Tr= -0.022066 0.023436 0.015750 Rot= 0.999884 -0.012896 -0.000703 -0.008082 Ang= -1.75 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=1.55244198 B2=1.49680752 B3=1.40403785 B4=1.39446788 B5=1.3960861 B6=1.39831893 B7=1.4049886 B8=1.08510239 B9=1.08666704 B10=1.08695334 B11=1.08661764 B12=1.08385527 B13=1.21865772 B14=1.51121882 B15=1.39829283 B16=1.39627189 B17=1.39499154 B18=1.39770903 B19=1.40170321 B20=1.08561353 B21=1.08681423 B22=1.08682309 B23=1.08676186 B24=1.08816047 B25=1.43478951 B26=0.97105493 B27=1.10332218 A1=118.33434845 A2=123.25448743 A3=120.17606833 A4=120.19023067 A5=119.98277108 A6=119.18978589 A7=118.2705777 A8=119.96016734 A9=120.02220625 A10=119.7394598 A11=119.85950084 A12=120.42129653 A13=113.23050653 A14=120.4993782 A15=120.62311639 A16=119.92254833 A17=119.79820376 A18=119.11340114 A19=119.22031531 A20=119.78018127 A21=120.09315026 A22=120.20753002 A23=119.58378188 A24=105.3527241 A25=106.74879514 A26=107.07664783 D1=4.99590695 D2=-178.46154921 D3=0.05145258 D4=-0.29197152 D5=0.25576765 D6=179.93031516 D7=-179.83598247 D8=-179.96793041 D9=-179.66437717 D10=177.84879569 D11=-178.16302072 D12=172.56096801 D13=-108.46943652 D14=-179.3234849 D15=0.31261084 D16=-0.12657283 D17=-0.23166165 D18=-179.98593069 D19=179.87110059 D20=179.9479534 D21=-179.7402088 D22=179.72204874 D23=-64.33159028 D24=-169.1283425 D25=52.82340615 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C14H12O2\BESSELMAN\14-Feb-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C14H12O2 benzoin B\\0,1\C,0.0055446382,-0.1168523382,-0.0037650796\C,0.0306229103,0.107 3261325,1.5322008017\C,1.3527338119,0.0758037091,2.2332442047\C,2.5786 907257,-0.0449468161,1.5596187523\C,3.771650569,-0.0998469081,2.279600 3142\C,3.7535974131,-0.0361410413,3.6741152969\C,2.5371472478,0.089216 4789,4.3522231881\C,1.3458959753,0.1456656846,3.6364781538\H,0.3902333 093,0.2399777775,4.1417120472\H,2.5211568332,0.1413680273,5.437520277\ H,4.685251599,-0.0808976168,4.2322236103\H,4.716825816,-0.1878253798,1 .7507889667\H,2.6011727393,-0.0596502648,0.4760964389\O,-1.0076775983, 0.2701923941,2.1490745825\C,-1.392011063,-0.2397275515,-0.565478596\C, -1.8702170736,-1.4744666335,-1.0148795935\C,-3.1559757021,-1.588176234 8,-1.5472986596\C,-3.9729210018,-0.46123085,-1.6400125608\C,-3.5007935 431,0.7773078875,-1.196494807\C,-2.2195137716,0.887653158,-0.660472773 5\H,-1.849912385,1.8471974215,-0.3122970043\H,-4.1353605382,1.65705609 71,-1.2638222489\H,-4.972973542,-0.5456322002,-2.0570926006\H,-3.51476 47039,-2.5536344782,-1.8940149393\H,-1.232608485,-2.3537853913,-0.9489 477036\O,0.7209547355,0.9947196671,-0.56163336\H,0.5705586327,0.971395 1979,-1.5206874065\H,0.5498512289,-1.0556363503,-0.2031008388\\Version =EM64L-G09RevD.01\State=1-A\HF=-691.1470509\RMSD=4.812e-09\RMSF=2.480e -06\Dipole=0.6274648,-0.4211628,-0.6750508\Quadrupole=2.2716118,-4.087 6801,1.8160683,-1.133808,5.6974522,0.4834863\PG=C01 [X(C14H12O2)]\\@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 55 minutes 49.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:33:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/72943/Gau-1066.chk" ------------------ C14H12O2 benzoin B ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0039826039,-0.093717841,-0.0032852972 C,0,0.0290608759,0.1304606297,1.5326805842 C,0,1.3511717776,0.0989382063,2.2337239871 C,0,2.5771286913,-0.0218123189,1.5600985347 C,0,3.7700885347,-0.076712411,2.2800800967 C,0,3.7520353788,-0.0130065441,3.6745950793 C,0,2.5355852135,0.1123509761,4.3527029706 C,0,1.3443339409,0.1688001818,3.6369579363 H,0,0.3886712749,0.2631122747,4.1421918297 H,0,2.5195947989,0.1645025245,5.4380000594 H,0,4.6836895646,-0.0577631196,4.2327033928 H,0,4.7152637817,-0.1646908826,1.7512687492 H,0,2.599610705,-0.0365157676,0.4765762214 O,0,-1.0092396327,0.2933268913,2.149554365 C,0,-1.3935730974,-0.2165930543,-0.5649988136 C,0,-1.8717791079,-1.4513321363,-1.014399811 C,0,-3.1575377364,-1.5650417376,-1.5468188772 C,0,-3.9744830361,-0.4380963528,-1.6395327783 C,0,-3.5023555775,0.8004423847,-1.1960150246 C,0,-2.221075806,0.9107876552,-0.6599929911 H,0,-1.8514744194,1.8703319187,-0.3118172219 H,0,-4.1369225725,1.6801905943,-1.2633424665 H,0,-4.9745355764,-0.522497703,-2.0566128182 H,0,-3.5163267382,-2.5304999811,-1.8935351569 H,0,-1.2341705194,-2.3306508941,-0.9484679212 O,0,0.7193927011,1.0178541642,-0.5611535776 H,0,0.5689965983,0.9945296951,-1.5202076241 H,0,0.5482891945,-1.0325018531,-0.2026210564 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5112 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4348 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.1033 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4968 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2187 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.404 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.405 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0839 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3983 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3983 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4017 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3963 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0882 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.395 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3977 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0868 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0868 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0856 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9711 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.2305 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 105.3527 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 107.0766 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.308 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.6564 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 110.0574 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3343 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.4213 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.2182 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.2545 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5439 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.1898 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1761 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.9278 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.8595 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1902 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.7395 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.0697 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9828 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9948 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0222 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9446 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0951 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9602 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5153 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.2706 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.2136 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.4994 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 120.3809 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.1134 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.6231 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.5838 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.7931 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 119.9225 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.8688 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.2075 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.7982 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.1086 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.0932 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.1919 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.027 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.7802 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.35 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.2203 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.4297 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 106.7488 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 172.561 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -5.6021 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -64.3316 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) 117.5054 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 52.8234 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -125.3396 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -108.4694 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 72.4503 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) 132.3516 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) -46.7286 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 10.36 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -168.7202 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -169.1283 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -45.4337 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 75.7576 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 4.9959 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -173.7412 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -176.8564 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 4.4066 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -178.4615 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) 3.7426 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.2558 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) -177.5401 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 178.4633 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -1.2794 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.3269 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9303 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.0515 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.6644 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) 177.8488 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) -1.867 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.292 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.8972 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.4229 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.3879 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.2213 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.8531 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) -179.9679 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.0423 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.0897 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 179.8248 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.836 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) -0.1009 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -179.3235 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 0.6302 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.2317 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.722 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 179.0596 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.893 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) -0.0333 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.9859 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.3126 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.9276 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.641 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) -0.026 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -0.1266 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.7887 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7402 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1751 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1368 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) -179.7898 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.948 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) 0.2949 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) 0.2172 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) -179.8308 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) 179.8711 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.1769 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003983 -0.093718 -0.003285 2 6 0 0.029061 0.130461 1.532681 3 6 0 1.351172 0.098938 2.233724 4 6 0 2.577129 -0.021812 1.560099 5 6 0 3.770089 -0.076712 2.280080 6 6 0 3.752035 -0.013007 3.674595 7 6 0 2.535585 0.112351 4.352703 8 6 0 1.344334 0.168800 3.636958 9 1 0 0.388671 0.263112 4.142192 10 1 0 2.519595 0.164503 5.438000 11 1 0 4.683690 -0.057763 4.232703 12 1 0 4.715264 -0.164691 1.751269 13 1 0 2.599611 -0.036516 0.476576 14 8 0 -1.009240 0.293327 2.149554 15 6 0 -1.393573 -0.216593 -0.564999 16 6 0 -1.871779 -1.451332 -1.014400 17 6 0 -3.157538 -1.565042 -1.546819 18 6 0 -3.974483 -0.438096 -1.639533 19 6 0 -3.502356 0.800442 -1.196015 20 6 0 -2.221076 0.910788 -0.659993 21 1 0 -1.851474 1.870332 -0.311817 22 1 0 -4.136923 1.680191 -1.263342 23 1 0 -4.974536 -0.522498 -2.056613 24 1 0 -3.516327 -2.530500 -1.893535 25 1 0 -1.234171 -2.330651 -0.948468 26 8 0 0.719393 1.017854 -0.561154 27 1 0 0.568997 0.994530 -1.520208 28 1 0 0.548289 -1.032502 -0.202621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552442 0.000000 3 C 2.618443 1.496808 0.000000 4 C 3.011714 2.552761 1.404038 0.000000 5 C 4.404271 3.820578 2.425729 1.394468 0.000000 6 C 5.251782 4.297548 2.802282 2.419004 1.396086 7 C 5.042431 3.772999 2.427568 2.796134 2.419816 8 C 3.888037 2.481813 1.404989 2.422697 2.790283 9 H 4.178552 2.637511 2.143737 3.396724 3.875168 10 H 6.000214 4.632002 3.411290 3.882801 3.405052 11 H 6.312254 5.384340 3.889235 3.403191 2.155867 12 H 5.027889 4.700574 3.408721 2.151414 1.086618 13 H 2.640232 2.784055 2.159749 1.083855 2.150409 14 O 2.410631 1.218658 2.369897 3.648124 4.795409 15 C 1.511219 2.558240 3.932688 4.507821 5.897240 16 C 2.526648 3.550053 4.831259 5.335199 6.676365 17 C 3.813463 4.744729 6.114720 6.702305 8.053092 18 C 4.315564 5.139510 6.607051 7.303051 8.687483 19 C 3.810057 4.512821 5.984308 6.725503 8.108087 20 C 2.528079 3.237259 4.668367 5.368549 6.746350 21 H 2.719449 3.156856 4.458089 5.166895 6.489290 22 H 4.677776 5.251174 6.696941 7.479781 8.841005 23 H 5.402374 6.192363 7.668621 8.388022 9.771084 24 H 4.680121 5.602628 6.902228 7.439845 8.748256 25 H 2.725851 3.716036 4.765841 5.113672 6.367603 26 O 1.434790 2.376587 3.009135 3.005295 4.310154 27 H 1.950532 3.218427 3.937751 3.814948 5.082985 28 H 1.103322 2.152522 2.803668 2.871387 4.178197 6 7 8 9 10 6 C 0.000000 7 C 1.398319 0.000000 8 C 2.414849 1.390884 0.000000 9 H 3.406920 2.162472 1.085102 0.000000 10 H 2.158707 1.086667 2.150583 2.495932 0.000000 11 H 1.086953 2.158168 3.399638 4.307939 2.487056 12 H 2.156386 3.405174 3.876881 4.961747 4.303640 13 H 3.399406 3.879513 3.406741 4.291243 4.966139 14 O 5.008925 4.177607 2.786967 2.434270 4.825261 15 C 6.670299 6.303196 5.030020 5.056101 7.175940 16 C 7.462087 7.118691 5.882460 5.885524 7.970480 17 C 8.798533 8.368372 7.081285 6.948567 9.165634 18 C 9.387212 8.865149 7.516614 7.277166 9.624326 19 C 8.775576 8.229123 6.873645 6.627614 8.982119 20 C 7.437749 6.956324 5.632626 5.503748 7.759924 21 H 7.130061 6.640372 5.357353 5.238283 7.421354 22 H 9.459694 8.861176 7.506092 7.190891 9.566322 23 H 10.452720 9.893648 8.533625 8.234461 10.620884 24 H 9.495838 9.089873 7.842104 7.712540 9.871514 25 H 7.183762 6.948506 5.824266 5.939364 7.816874 26 O 5.310477 5.316435 4.328462 4.774984 6.321296 27 H 6.175179 6.255940 5.280088 5.712290 7.273956 28 H 5.131877 5.100099 4.101119 4.536683 6.093888 11 12 13 14 15 11 H 0.000000 12 H 2.483938 0.000000 13 H 4.295617 2.473309 0.000000 14 O 6.072250 5.756592 3.991422 0.000000 15 C 7.744436 6.533428 4.130717 2.788643 0.000000 16 C 8.511656 7.259029 4.921183 3.714622 1.398293 17 C 9.856958 8.649819 6.290888 4.661748 2.427726 18 C 10.468608 9.331880 6.917940 4.866706 2.804422 19 C 9.859961 8.783350 6.382167 4.203050 2.424769 20 C 8.517767 7.421836 5.042637 3.121436 1.401703 21 H 8.190152 7.177722 4.906097 3.042146 2.151518 22 H 10.537087 9.531667 7.166260 4.832562 3.407556 23 H 11.534851 10.417303 8.001307 5.837892 3.891244 24 H 10.530218 9.308100 7.017270 5.532274 3.409583 25 H 8.187284 6.883003 4.689529 4.066152 2.154460 26 O 6.312976 4.765784 2.392446 3.295610 2.447141 27 H 7.150804 5.407206 3.028794 4.055819 2.496181 28 H 6.141967 4.683424 2.379331 3.117122 2.137254 16 17 18 19 20 16 C 0.000000 17 C 1.396272 0.000000 18 C 2.416361 1.394992 0.000000 19 C 2.786082 2.416087 1.397709 0.000000 20 C 2.413964 2.791622 2.419385 1.393260 0.000000 21 H 3.395215 3.877218 3.405706 2.156821 1.085614 22 H 3.872891 3.401630 2.157555 1.086814 2.150925 23 H 3.402358 2.155984 1.086823 2.158266 3.403879 24 H 2.154535 1.086762 2.156983 3.403220 3.878371 25 H 1.088160 2.154883 3.401271 3.874234 3.400606 26 O 3.607837 4.761667 5.031418 4.274749 2.944077 27 H 3.492201 4.520970 4.765487 4.088848 2.920871 28 H 2.586723 3.977891 4.782625 4.555682 3.413934 21 22 23 24 25 21 H 0.000000 22 H 2.482907 0.000000 23 H 4.303889 2.486505 0.000000 24 H 4.963959 4.302580 2.486974 0.000000 25 H 4.293559 4.961045 4.299736 2.478170 0.000000 26 O 2.719971 4.951319 6.085220 5.683958 3.896012 27 H 2.843575 4.762540 5.772335 5.408796 3.825588 28 H 3.767922 5.516796 5.847990 4.650193 2.327797 26 27 28 26 O 0.000000 27 H 0.971055 0.000000 28 H 2.088488 2.417710 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 0.479956 -0.726238 0.001440 2 6 0 -0.484879 0.487717 0.075480 3 6 0 -1.957006 0.231510 -0.011886 4 6 0 -2.512999 -1.057019 -0.055318 5 6 0 -3.893063 -1.221476 -0.168977 6 6 0 -4.729417 -0.105977 -0.241290 7 6 0 -4.183922 1.180670 -0.193621 8 6 0 -2.807867 1.347552 -0.078816 9 1 0 -2.362392 2.336341 -0.042845 10 1 0 -4.833421 2.050215 -0.247358 11 1 0 -5.804562 -0.237852 -0.331521 12 1 0 -4.316230 -2.221932 -0.196450 13 1 0 -1.871672 -1.926031 0.035575 14 8 0 -0.045314 1.620562 0.168068 15 6 0 1.935247 -0.326955 -0.079090 16 6 0 2.651544 -0.491603 -1.268641 17 6 0 3.999956 -0.136643 -1.341870 18 6 0 4.645099 0.381538 -0.218803 19 6 0 3.936997 0.545570 0.975046 20 6 0 2.590120 0.195903 1.044535 21 1 0 2.035720 0.324251 1.969048 22 1 0 4.435039 0.952129 1.851305 23 1 0 5.695477 0.655617 -0.271449 24 1 0 4.545208 -0.270922 -2.272311 25 1 0 2.151917 -0.901081 -2.144309 26 8 0 0.194126 -1.510389 1.168500 27 1 0 0.897280 -2.176582 1.237126 28 1 0 0.218551 -1.292832 -0.908482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6535240 0.2516955 0.2413488 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 987.7363544773 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. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.64D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/72943/Gau-1066.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -691.147050884 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 264 NOA= 56 NOB= 56 NVA= 208 NVB= 208 **** Warning!!: The largest alpha MO coefficient is 0.10040149D+02 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. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 2.42D+02 6.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 4.16D+01 9.21D-01. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 3.33D-01 5.89D-02. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 1.06D-03 2.76D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.16D-06 7.20D-05. 72 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 9.97D-10 2.18D-06. 12 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 7.09D-13 7.67D-08. 3 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 8.08D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 507 with 87 vectors. Isotropic polarizability for W= 0.000000 145.52 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16006 -19.13952 -10.27518 -10.24989 -10.20038 Alpha occ. eigenvalues -- -10.19922 -10.19767 -10.19571 -10.19541 -10.19507 Alpha occ. eigenvalues -- -10.19404 -10.19229 -10.19100 -10.19045 -10.18939 Alpha occ. eigenvalues -- -10.18801 -1.04405 -1.02646 -0.85857 -0.85383 Alpha occ. eigenvalues -- -0.77320 -0.75998 -0.74948 -0.74393 -0.69962 Alpha occ. eigenvalues -- -0.63085 -0.60976 -0.60626 -0.59008 -0.54875 Alpha occ. eigenvalues -- -0.52642 -0.51175 -0.50340 -0.47308 -0.46957 Alpha occ. eigenvalues -- -0.45316 -0.44317 -0.43691 -0.42706 -0.42334 Alpha occ. eigenvalues -- -0.41988 -0.41098 -0.39037 -0.37799 -0.36256 Alpha occ. eigenvalues -- -0.35791 -0.35563 -0.34554 -0.34451 -0.33573 Alpha occ. eigenvalues -- -0.29017 -0.25637 -0.25525 -0.25332 -0.24605 Alpha occ. eigenvalues -- -0.24229 Alpha virt. eigenvalues -- -0.05653 -0.00873 -0.00339 0.00023 0.03683 Alpha virt. eigenvalues -- 0.08956 0.09343 0.09870 0.11977 0.14358 Alpha virt. eigenvalues -- 0.14730 0.15182 0.16018 0.16728 0.16896 Alpha virt. eigenvalues -- 0.18110 0.18710 0.18927 0.20697 0.22668 Alpha virt. eigenvalues -- 0.24083 0.25053 0.27610 0.29478 0.30432 Alpha virt. eigenvalues -- 0.30633 0.31622 0.32098 0.34216 0.35292 Alpha virt. eigenvalues -- 0.37853 0.38858 0.46505 0.50036 0.51173 Alpha virt. eigenvalues -- 0.52525 0.53184 0.53514 0.54205 0.55116 Alpha virt. eigenvalues -- 0.55873 0.56070 0.56585 0.57124 0.58554 Alpha virt. eigenvalues -- 0.59002 0.59311 0.59582 0.60281 0.60984 Alpha virt. eigenvalues -- 0.61086 0.61280 0.61770 0.62279 0.62934 Alpha virt. eigenvalues -- 0.64003 0.65523 0.66333 0.67378 0.68767 Alpha virt. eigenvalues -- 0.69692 0.72085 0.75209 0.77105 0.78398 Alpha virt. eigenvalues -- 0.78876 0.81862 0.82554 0.82881 0.83449 Alpha virt. eigenvalues -- 0.83987 0.84086 0.84402 0.85095 0.85760 Alpha virt. eigenvalues -- 0.88194 0.89863 0.90049 0.90768 0.92733 Alpha virt. eigenvalues -- 0.93745 0.94900 0.95893 0.96395 1.00068 Alpha virt. eigenvalues -- 1.00588 1.01771 1.02837 1.05360 1.07088 Alpha virt. eigenvalues -- 1.08628 1.09811 1.11426 1.13319 1.14364 Alpha virt. eigenvalues -- 1.16623 1.17300 1.18540 1.20673 1.23654 Alpha virt. eigenvalues -- 1.25376 1.26354 1.28855 1.30203 1.34918 Alpha virt. eigenvalues -- 1.36509 1.41878 1.42220 1.43242 1.43723 Alpha virt. eigenvalues -- 1.45093 1.45395 1.46771 1.47936 1.48759 Alpha virt. eigenvalues -- 1.49166 1.49256 1.50631 1.51291 1.55747 Alpha virt. eigenvalues -- 1.60067 1.65079 1.68471 1.72206 1.74708 Alpha virt. eigenvalues -- 1.76198 1.78622 1.79692 1.80756 1.81853 Alpha virt. eigenvalues -- 1.83815 1.88491 1.89062 1.89753 1.91343 Alpha virt. eigenvalues -- 1.92940 1.94357 1.95921 1.97064 1.98148 Alpha virt. eigenvalues -- 1.99229 2.00099 2.03725 2.05229 2.05847 Alpha virt. eigenvalues -- 2.08428 2.11893 2.13913 2.14018 2.14394 Alpha virt. eigenvalues -- 2.15607 2.15945 2.17028 2.19188 2.20450 Alpha virt. eigenvalues -- 2.28247 2.28367 2.29327 2.29974 2.30593 Alpha virt. eigenvalues -- 2.30954 2.31442 2.36026 2.43971 2.45337 Alpha virt. eigenvalues -- 2.47785 2.50678 2.53119 2.58031 2.59309 Alpha virt. eigenvalues -- 2.59635 2.60554 2.63973 2.64274 2.65548 Alpha virt. eigenvalues -- 2.67697 2.72345 2.73889 2.74283 2.74934 Alpha virt. eigenvalues -- 2.75551 2.77499 2.80207 2.84485 2.90131 Alpha virt. eigenvalues -- 2.95201 2.98572 3.01893 3.08816 3.16409 Alpha virt. eigenvalues -- 3.41190 3.42119 3.75991 4.01001 4.08140 Alpha virt. eigenvalues -- 4.09178 4.11243 4.11819 4.13310 4.17699 Alpha virt. eigenvalues -- 4.31877 4.32962 4.35132 4.38106 4.46117 Alpha virt. eigenvalues -- 4.59107 4.71260 4.73008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.287341 0.227374 -0.101581 -0.008180 -0.000540 -0.000010 2 C 0.227374 4.696236 0.282812 -0.044623 0.005166 0.000123 3 C -0.101581 0.282812 4.976647 0.508168 -0.010609 -0.036875 4 C -0.008180 -0.044623 0.508168 5.035657 0.507584 -0.032028 5 C -0.000540 0.005166 -0.010609 0.507584 4.888198 0.544129 6 C -0.000010 0.000123 -0.036875 -0.032028 0.544129 4.854581 7 C -0.000102 0.006846 -0.017794 -0.043049 -0.025300 0.534229 8 C 0.010807 -0.032461 0.477878 -0.076124 -0.044368 -0.029644 9 H 0.000801 -0.011622 -0.043748 0.006421 0.000161 0.004480 10 H 0.000002 -0.000146 0.003421 0.000750 0.004561 -0.043451 11 H 0.000000 0.000007 0.000519 0.004801 -0.042817 0.360081 12 H 0.000014 -0.000125 0.003532 -0.038664 0.358895 -0.043196 13 H 0.006382 -0.014662 -0.033616 0.342785 -0.046855 0.004746 14 O -0.099149 0.574443 -0.086502 0.004076 -0.000068 -0.000010 15 C 0.326864 -0.016894 0.006007 0.000537 -0.000003 0.000000 16 C -0.040818 0.000433 -0.000257 0.000002 0.000000 0.000000 17 C 0.006179 -0.000173 0.000002 0.000000 0.000000 0.000000 18 C 0.000367 0.000020 0.000000 0.000000 0.000000 0.000000 19 C 0.005540 -0.000116 -0.000002 0.000000 0.000000 0.000000 20 C -0.059404 -0.010156 0.000187 -0.000015 0.000000 0.000000 21 H -0.010711 0.000494 -0.000149 -0.000001 0.000000 0.000000 22 H -0.000174 -0.000004 0.000000 0.000000 0.000000 0.000000 23 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 24 H -0.000162 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.010836 0.000064 -0.000030 0.000001 0.000000 0.000000 26 O 0.192727 -0.040785 0.002110 -0.009202 0.000140 0.000006 27 H -0.027642 0.006337 -0.000394 0.000110 -0.000011 0.000000 28 H 0.338365 -0.040086 -0.002255 0.003606 0.000099 -0.000010 7 8 9 10 11 12 1 C -0.000102 0.010807 0.000801 0.000002 0.000000 0.000014 2 C 0.006846 -0.032461 -0.011622 -0.000146 0.000007 -0.000125 3 C -0.017794 0.477878 -0.043748 0.003421 0.000519 0.003532 4 C -0.043049 -0.076124 0.006421 0.000750 0.004801 -0.038664 5 C -0.025300 -0.044368 0.000161 0.004561 -0.042817 0.358895 6 C 0.534229 -0.029644 0.004480 -0.043451 0.360081 -0.043196 7 C 4.907667 0.492745 -0.044093 0.360539 -0.042937 0.004564 8 C 0.492745 5.031403 0.354650 -0.039771 0.004549 0.000761 9 H -0.044093 0.354650 0.557702 -0.004728 -0.000151 0.000017 10 H 0.360539 -0.039771 -0.004728 0.587427 -0.005392 -0.000176 11 H -0.042937 0.004549 -0.000151 -0.005392 0.590819 -0.005486 12 H 0.004564 0.000761 0.000017 -0.000176 -0.005486 0.590624 13 H 0.000107 0.006488 -0.000133 0.000015 -0.000154 -0.005355 14 O 0.000979 -0.001023 0.017608 0.000002 0.000000 0.000000 15 C 0.000000 -0.000179 -0.000002 0.000000 0.000000 0.000000 16 C 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000007 -0.000004 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 O -0.000007 -0.000117 -0.000010 0.000000 0.000000 -0.000010 27 H 0.000000 0.000021 0.000001 0.000000 0.000000 0.000000 28 H 0.000003 -0.000469 -0.000051 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.006382 -0.099149 0.326864 -0.040818 0.006179 0.000367 2 C -0.014662 0.574443 -0.016894 0.000433 -0.000173 0.000020 3 C -0.033616 -0.086502 0.006007 -0.000257 0.000002 0.000000 4 C 0.342785 0.004076 0.000537 0.000002 0.000000 0.000000 5 C -0.046855 -0.000068 -0.000003 0.000000 0.000000 0.000000 6 C 0.004746 -0.000010 0.000000 0.000000 0.000000 0.000000 7 C 0.000107 0.000979 0.000000 0.000000 0.000000 0.000000 8 C 0.006488 -0.001023 -0.000179 0.000002 0.000000 0.000000 9 H -0.000133 0.017608 -0.000002 0.000000 0.000000 0.000000 10 H 0.000015 0.000002 0.000000 0.000000 0.000000 0.000000 11 H -0.000154 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.005355 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.569020 0.000019 0.000474 -0.000024 0.000000 0.000000 14 O 0.000019 8.027061 0.001594 -0.000549 -0.000016 0.000024 15 C 0.000474 0.001594 4.731307 0.525440 -0.016292 -0.034337 16 C -0.000024 -0.000549 0.525440 4.991012 0.517449 -0.036824 17 C 0.000000 -0.000016 -0.016292 0.517449 4.866095 0.553529 18 C 0.000000 0.000024 -0.034337 -0.036824 0.553529 4.851371 19 C 0.000000 -0.000145 -0.020387 -0.044671 -0.026215 0.543271 20 C -0.000019 0.006636 0.521205 -0.050237 -0.044460 -0.034645 21 H -0.000008 0.001310 -0.044265 0.006354 0.000332 0.004603 22 H 0.000000 -0.000004 0.003564 0.000907 0.004537 -0.043312 23 H 0.000000 0.000000 0.000665 0.004820 -0.043133 0.359099 24 H 0.000000 0.000000 0.003614 -0.039504 0.357263 -0.042873 25 H -0.000010 0.000054 -0.045243 0.351636 -0.045123 0.004716 26 O 0.018225 0.000069 -0.036955 0.001836 -0.000077 0.000007 27 H 0.000297 -0.000120 0.005978 0.001327 -0.000087 -0.000031 28 H -0.004429 0.002444 -0.054343 -0.005499 0.000034 -0.000009 19 20 21 22 23 24 1 C 0.005540 -0.059404 -0.010711 -0.000174 0.000007 -0.000162 2 C -0.000116 -0.010156 0.000494 -0.000004 0.000000 0.000000 3 C -0.000002 0.000187 -0.000149 0.000000 0.000000 0.000000 4 C 0.000000 -0.000015 -0.000001 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 -0.000004 -0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000019 -0.000008 0.000000 0.000000 0.000000 14 O -0.000145 0.006636 0.001310 -0.000004 0.000000 0.000000 15 C -0.020387 0.521205 -0.044265 0.003564 0.000665 0.003614 16 C -0.044671 -0.050237 0.006354 0.000907 0.004820 -0.039504 17 C -0.026215 -0.044460 0.000332 0.004537 -0.043133 0.357263 18 C 0.543271 -0.034645 0.004603 -0.043312 0.359099 -0.042873 19 C 4.879327 0.519397 -0.042116 0.357988 -0.042959 0.004581 20 C 0.519397 4.966870 0.355756 -0.039620 0.004585 0.000780 21 H -0.042116 0.355756 0.579530 -0.005143 -0.000166 0.000017 22 H 0.357988 -0.039620 -0.005143 0.594121 -0.005492 -0.000183 23 H -0.042959 0.004585 -0.000166 -0.005492 0.597286 -0.005573 24 H 0.004581 0.000780 0.000017 -0.000183 -0.005573 0.596753 25 H 0.000367 0.006413 -0.000160 0.000018 -0.000180 -0.005465 26 O 0.000383 0.000821 0.008604 0.000001 0.000000 0.000000 27 H -0.000244 0.000686 -0.000004 0.000004 0.000000 0.000000 28 H -0.000081 0.008478 0.000402 0.000003 0.000000 -0.000006 25 26 27 28 1 C -0.010836 0.192727 -0.027642 0.338365 2 C 0.000064 -0.040785 0.006337 -0.040086 3 C -0.000030 0.002110 -0.000394 -0.002255 4 C 0.000001 -0.009202 0.000110 0.003606 5 C 0.000000 0.000140 -0.000011 0.000099 6 C 0.000000 0.000006 0.000000 -0.000010 7 C 0.000000 -0.000007 0.000000 0.000003 8 C 0.000000 -0.000117 0.000021 -0.000469 9 H 0.000000 -0.000010 0.000001 -0.000051 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 -0.000010 0.000000 0.000000 13 H -0.000010 0.018225 0.000297 -0.004429 14 O 0.000054 0.000069 -0.000120 0.002444 15 C -0.045243 -0.036955 0.005978 -0.054343 16 C 0.351636 0.001836 0.001327 -0.005499 17 C -0.045123 -0.000077 -0.000087 0.000034 18 C 0.004716 0.000007 -0.000031 -0.000009 19 C 0.000367 0.000383 -0.000244 -0.000081 20 C 0.006413 0.000821 0.000686 0.008478 21 H -0.000160 0.008604 -0.000004 0.000402 22 H 0.000018 0.000001 0.000004 0.000003 23 H -0.000180 0.000000 0.000000 0.000000 24 H -0.005465 0.000000 0.000000 -0.000006 25 H 0.608042 0.000058 0.000035 0.009316 26 O 0.000058 8.298047 0.228815 -0.039710 27 H 0.000035 0.228815 0.390100 -0.003638 28 H 0.009316 -0.039710 -0.003638 0.655677 Mulliken charges: 1 1 C -0.043458 2 C 0.411495 3 C 0.072529 4 C -0.162613 5 C -0.138364 6 C -0.117151 7 C -0.134398 8 C -0.155140 9 H 0.162701 10 H 0.136948 11 H 0.136162 12 H 0.134604 13 H 0.156707 14 O -0.448732 15 C 0.141650 16 C -0.182833 17 C -0.129847 18 C -0.124977 19 C -0.133918 20 C -0.153247 21 H 0.145324 22 H 0.132790 23 H 0.131041 24 H 0.130760 25 H 0.126329 26 O -0.624978 27 H 0.398460 28 H 0.132157 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088699 2 C 0.411495 3 C 0.072529 4 C -0.005906 5 C -0.003760 6 C 0.019011 7 C 0.002550 8 C 0.007560 14 O -0.448732 15 C 0.141650 16 C -0.056505 17 C 0.000913 18 C 0.006064 19 C -0.001128 20 C -0.007923 26 O -0.226518 APT charges: 1 1 C 0.463141 2 C 0.927761 3 C -0.311825 4 C 0.022598 5 C -0.062436 6 C 0.035530 7 C -0.060991 8 C 0.001375 9 H 0.072441 10 H 0.010947 11 H 0.015107 12 H 0.013074 13 H 0.067180 14 O -0.702574 15 C -0.037277 16 C -0.032191 17 C -0.018068 18 C -0.014369 19 C -0.004280 20 C -0.032395 21 H 0.045304 22 H 0.009685 23 H 0.011720 24 H 0.008956 25 H 0.018019 26 O -0.621962 27 H 0.253221 28 H -0.077691 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385450 2 C 0.927761 3 C -0.311825 4 C 0.089778 5 C -0.049361 6 C 0.050637 7 C -0.050044 8 C 0.073816 14 O -0.702574 15 C -0.037277 16 C -0.014172 17 C -0.009112 18 C -0.002649 19 C 0.005405 20 C 0.012909 26 O -0.368742 Electronic spatial extent (au): = 4503.8271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1657 Y= -2.4134 Z= -0.8839 Tot= 2.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.9692 YY= -89.5833 ZZ= -90.6608 XY= -1.6255 XZ= 1.7678 YZ= 1.2826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1019 YY= -4.5122 ZZ= -5.5897 XY= -1.6255 XZ= 1.7678 YZ= 1.2826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.1849 YYY= -17.4085 ZZZ= 4.8074 XYY= -15.3276 XXY= 11.7300 XXZ= -3.9755 XZZ= 23.2968 YZZ= -0.5126 YYZ= 4.7923 XYZ= 2.4261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4601.4615 YYYY= -549.5449 ZZZZ= -376.2915 XXXY= 60.1388 XXXZ= 10.4841 YYYX= -24.6400 YYYZ= -22.1435 ZZZX= -7.1356 ZZZY= 2.8917 XXYY= -929.2444 XXZZ= -929.5455 YYZZ= -162.5953 XXYZ= 14.4270 YYXZ= 16.6094 ZZXY= -3.6127 N-N= 9.877363544773D+02 E-N=-3.582525834883D+03 KE= 6.846342371243D+02 Exact polarizability: 218.812 15.189 118.179 0.784 9.643 99.570 Approx polarizability: 303.018 34.821 210.684 1.998 21.344 171.235 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 --- -2.0109 -0.0007 -0.0004 0.0004 5.4488 10.6721 Low frequencies --- 26.4132 35.2970 59.8677 Diagonal vibrational polarizability: 41.4022284 28.5491557 79.9665129 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 -- 26.3705 35.1699 59.8498 Red. masses -- 7.0559 3.8255 4.7167 Frc consts -- 0.0029 0.0028 0.0100 IR Inten -- 1.7730 0.1296 0.9178 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.13 0.00 0.03 -0.05 0.01 -0.03 -0.11 2 6 0.01 0.00 -0.21 -0.01 0.02 0.00 0.00 -0.04 0.05 3 6 0.00 -0.01 -0.06 -0.01 0.01 0.00 0.00 -0.01 0.03 4 6 -0.01 0.00 -0.01 0.01 0.00 -0.11 -0.05 0.00 0.19 5 6 -0.03 0.00 0.14 0.01 -0.01 -0.11 -0.05 0.04 0.21 6 6 -0.03 0.01 0.24 -0.01 -0.01 0.03 -0.01 0.06 0.03 7 6 -0.02 0.00 0.19 -0.03 -0.01 0.15 0.03 0.05 -0.16 8 6 -0.01 0.00 0.03 -0.03 0.00 0.13 0.04 0.01 -0.14 9 1 0.00 -0.01 -0.02 -0.04 0.01 0.22 0.07 0.00 -0.26 10 1 -0.02 0.01 0.26 -0.04 -0.01 0.25 0.07 0.06 -0.30 11 1 -0.04 0.01 0.36 -0.01 -0.02 0.03 -0.02 0.09 0.03 12 1 -0.03 0.00 0.18 0.03 -0.01 -0.20 -0.09 0.05 0.35 13 1 -0.01 -0.01 -0.08 0.03 0.00 -0.21 -0.07 0.00 0.32 14 8 0.02 0.01 -0.41 -0.02 0.02 0.06 0.00 -0.05 0.14 15 6 0.02 0.00 -0.03 0.00 0.03 -0.03 0.00 0.00 -0.06 16 6 0.09 0.05 0.01 0.07 -0.17 0.04 0.07 -0.03 -0.01 17 6 0.10 0.06 0.12 0.09 -0.21 0.07 0.07 0.00 0.04 18 6 0.03 0.01 0.18 0.02 -0.04 0.03 -0.01 0.06 0.06 19 6 -0.05 -0.05 0.14 -0.05 0.16 -0.04 -0.08 0.09 0.01 20 6 -0.06 -0.05 0.04 -0.06 0.19 -0.07 -0.07 0.06 -0.04 21 1 -0.11 -0.10 0.01 -0.11 0.34 -0.12 -0.12 0.09 -0.08 22 1 -0.11 -0.09 0.19 -0.10 0.29 -0.08 -0.13 0.14 0.02 23 1 0.03 0.01 0.26 0.03 -0.07 0.05 -0.01 0.09 0.10 24 1 0.16 0.10 0.14 0.14 -0.36 0.12 0.12 -0.03 0.08 25 1 0.15 0.09 -0.04 0.12 -0.30 0.07 0.12 -0.07 -0.03 26 8 -0.06 -0.01 -0.15 0.00 -0.01 -0.08 0.04 -0.18 -0.20 27 1 -0.05 0.00 -0.10 0.02 0.01 -0.08 0.07 -0.16 -0.29 28 1 0.07 -0.01 -0.14 0.00 0.06 -0.07 0.00 0.08 -0.17 4 5 6 A A A Frequencies -- 70.5412 144.3070 161.5790 Red. masses -- 5.0018 5.3937 5.8046 Frc consts -- 0.0147 0.0662 0.0893 IR Inten -- 0.9682 0.1712 0.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.16 0.06 0.00 0.02 0.03 -0.08 0.02 -0.03 2 6 0.05 -0.13 -0.02 -0.01 0.01 0.08 0.07 0.13 0.01 3 6 0.04 -0.05 -0.02 -0.03 0.00 0.29 0.09 0.14 0.03 4 6 -0.04 -0.01 -0.07 -0.03 0.00 0.22 0.21 0.09 0.05 5 6 -0.05 0.08 -0.08 0.00 0.01 -0.08 0.24 -0.05 0.04 6 6 0.02 0.13 -0.01 0.02 0.01 -0.26 0.14 -0.13 0.00 7 6 0.10 0.10 0.06 0.00 0.01 -0.04 0.02 -0.08 -0.02 8 6 0.11 0.01 0.05 -0.02 0.00 0.23 0.00 0.07 0.00 9 1 0.17 -0.03 0.10 -0.02 0.00 0.30 -0.09 0.11 -0.01 10 1 0.15 0.14 0.12 0.01 0.01 -0.14 -0.07 -0.15 -0.05 11 1 0.01 0.20 0.00 0.04 0.01 -0.54 0.16 -0.23 -0.01 12 1 -0.11 0.11 -0.13 0.00 0.01 -0.21 0.34 -0.10 0.05 13 1 -0.09 -0.06 -0.13 -0.04 0.00 0.30 0.29 0.15 0.08 14 8 0.10 -0.14 -0.07 0.00 0.03 -0.26 0.15 0.10 0.01 15 6 0.00 -0.13 0.05 -0.01 0.04 0.02 -0.07 -0.12 0.01 16 6 -0.01 -0.09 0.04 -0.02 0.02 0.01 -0.08 -0.11 0.01 17 6 -0.06 0.10 -0.01 -0.01 -0.02 0.00 -0.10 -0.01 0.00 18 6 -0.11 0.25 -0.05 0.01 -0.02 -0.01 -0.14 0.06 -0.01 19 6 -0.09 0.18 -0.04 0.02 0.01 -0.01 -0.13 0.00 0.00 20 6 -0.04 -0.01 0.01 0.01 0.04 0.01 -0.10 -0.10 0.02 21 1 -0.04 -0.04 0.02 0.03 0.05 0.01 -0.12 -0.12 0.01 22 1 -0.13 0.29 -0.07 0.04 0.01 -0.02 -0.15 0.04 -0.01 23 1 -0.15 0.41 -0.10 0.02 -0.05 -0.02 -0.17 0.16 -0.03 24 1 -0.07 0.14 -0.02 -0.02 -0.04 -0.01 -0.10 0.02 0.00 25 1 0.02 -0.18 0.06 -0.04 0.02 0.02 -0.07 -0.13 0.02 26 8 -0.03 -0.09 0.09 0.05 -0.12 -0.06 -0.19 -0.03 -0.08 27 1 -0.05 -0.11 0.14 0.03 -0.16 -0.21 -0.20 -0.04 -0.06 28 1 0.02 -0.21 0.08 -0.02 0.12 -0.03 -0.13 0.11 -0.07 7 8 9 A A A Frequencies -- 198.0579 234.7951 274.3015 Red. masses -- 4.0790 5.1270 4.9791 Frc consts -- 0.0943 0.1665 0.2207 IR Inten -- 0.7129 1.9683 4.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.08 0.02 0.02 -0.08 -0.01 0.04 -0.06 2 6 -0.01 0.03 0.02 -0.01 0.04 -0.02 0.02 -0.04 -0.04 3 6 -0.01 0.01 -0.07 -0.05 0.00 0.07 0.07 -0.17 0.04 4 6 -0.01 0.01 -0.07 -0.08 0.00 0.08 0.01 -0.15 0.05 5 6 -0.02 0.00 0.01 -0.07 0.00 0.02 0.00 -0.02 0.03 6 6 -0.04 -0.01 0.07 -0.08 -0.01 -0.07 0.10 0.06 -0.02 7 6 -0.04 -0.01 0.00 -0.07 -0.02 -0.01 0.19 0.01 0.00 8 6 -0.03 0.00 -0.08 -0.07 -0.02 0.07 0.18 -0.11 0.05 9 1 -0.04 0.01 -0.11 -0.10 -0.01 0.09 0.29 -0.17 0.07 10 1 -0.04 -0.01 0.02 -0.06 -0.01 -0.04 0.26 0.07 -0.03 11 1 -0.04 -0.02 0.16 -0.07 -0.01 -0.17 0.10 0.15 -0.07 12 1 -0.01 0.00 0.03 -0.06 -0.01 0.01 -0.10 0.02 0.03 13 1 -0.01 0.01 -0.10 -0.09 0.00 0.12 -0.05 -0.19 0.05 14 8 -0.04 0.05 -0.04 -0.06 0.05 0.07 -0.07 -0.01 0.04 15 6 0.05 0.02 0.19 0.11 -0.15 -0.04 -0.02 0.06 0.02 16 6 -0.03 -0.03 0.14 0.19 -0.16 -0.01 -0.05 0.09 0.00 17 6 -0.05 -0.03 -0.02 0.15 0.02 0.00 -0.03 0.01 -0.02 18 6 0.05 0.04 -0.11 0.08 0.19 -0.03 0.01 -0.08 0.00 19 6 0.17 0.05 -0.04 0.07 0.00 -0.01 0.01 0.02 -0.01 20 6 0.17 0.04 0.12 0.11 -0.20 -0.02 -0.02 0.11 -0.01 21 1 0.27 0.07 0.18 0.11 -0.28 -0.01 -0.02 0.17 -0.01 22 1 0.26 0.08 -0.10 0.00 0.04 0.00 0.03 0.01 -0.02 23 1 0.04 0.06 -0.22 0.02 0.42 -0.06 0.04 -0.20 0.02 24 1 -0.15 -0.06 -0.07 0.17 0.08 0.00 -0.05 0.00 -0.02 25 1 -0.12 -0.05 0.20 0.27 -0.22 -0.02 -0.08 0.13 0.00 26 8 -0.12 -0.18 -0.11 -0.15 0.18 -0.02 -0.28 0.15 -0.06 27 1 -0.28 -0.36 -0.31 -0.37 -0.05 0.00 -0.52 -0.11 -0.02 28 1 0.12 0.20 -0.05 -0.01 0.00 -0.05 0.06 0.03 -0.07 10 11 12 A A A Frequencies -- 303.2377 324.3070 406.7431 Red. masses -- 1.1867 5.8205 5.1647 Frc consts -- 0.0643 0.3607 0.5034 IR Inten -- 120.6480 3.9377 9.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.01 -0.14 -0.02 0.07 0.06 -0.14 2 6 0.00 0.00 0.02 0.04 -0.09 -0.05 0.05 -0.03 -0.16 3 6 0.00 0.01 0.00 -0.04 0.11 0.00 0.01 -0.02 -0.10 4 6 0.00 0.01 -0.01 -0.03 0.10 0.04 -0.04 -0.01 -0.01 5 6 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.06 0.00 0.13 6 6 0.00 0.00 0.01 -0.09 -0.07 -0.05 -0.04 -0.01 -0.11 7 6 0.00 0.00 0.00 -0.14 -0.04 0.00 -0.02 -0.02 -0.02 8 6 0.00 0.00 -0.02 -0.13 0.06 0.04 -0.03 -0.03 0.14 9 1 -0.01 0.01 -0.03 -0.23 0.11 0.06 -0.05 -0.02 0.31 10 1 -0.01 -0.01 0.01 -0.18 -0.08 -0.02 0.00 -0.01 -0.03 11 1 0.00 -0.01 0.04 -0.08 -0.12 -0.12 -0.04 0.01 -0.25 12 1 0.01 0.00 -0.01 0.07 -0.04 0.04 -0.07 -0.01 0.28 13 1 0.00 0.01 -0.01 0.00 0.13 0.07 -0.05 -0.02 -0.03 14 8 0.01 0.00 -0.01 0.29 -0.20 0.04 0.16 -0.09 0.06 15 6 0.00 0.00 -0.03 0.01 0.01 0.00 -0.01 0.12 0.08 16 6 0.00 0.01 -0.02 0.02 0.15 -0.02 -0.09 -0.04 0.10 17 6 0.01 0.00 0.00 0.05 0.07 -0.01 -0.11 -0.10 0.01 18 6 -0.01 -0.01 0.02 0.13 -0.10 0.03 -0.13 0.05 -0.05 19 6 -0.03 0.01 0.00 0.06 0.06 -0.04 0.00 -0.02 0.04 20 6 -0.02 0.00 -0.02 0.02 0.16 -0.06 0.01 -0.03 0.15 21 1 -0.03 -0.04 -0.02 0.03 0.26 -0.07 0.05 -0.12 0.19 22 1 -0.04 0.01 0.01 0.05 0.07 -0.03 0.11 -0.06 0.00 23 1 0.00 -0.02 0.04 0.18 -0.28 0.08 -0.15 0.11 -0.14 24 1 0.03 -0.01 0.02 0.03 0.07 -0.03 -0.13 -0.19 0.02 25 1 0.01 0.02 -0.04 0.03 0.22 -0.06 -0.18 -0.11 0.18 26 8 0.06 0.03 0.06 -0.19 0.00 0.03 0.16 0.17 -0.11 27 1 -0.52 -0.64 -0.54 -0.30 -0.10 0.19 -0.01 -0.03 -0.30 28 1 -0.05 0.00 0.04 0.09 -0.22 0.01 0.20 -0.01 -0.13 13 14 15 A A A Frequencies -- 416.4471 416.9379 440.1806 Red. masses -- 3.1081 2.9759 4.9078 Frc consts -- 0.3176 0.3048 0.5603 IR Inten -- 0.0245 0.3326 0.3250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 0.00 0.00 0.02 0.10 0.01 2 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.11 0.07 0.16 3 6 0.01 -0.01 -0.01 0.00 0.00 0.01 0.03 -0.07 0.25 4 6 -0.03 -0.01 0.22 0.00 0.00 0.00 -0.08 -0.05 -0.10 5 6 0.00 0.00 -0.19 0.00 0.00 -0.01 -0.11 -0.01 -0.11 6 6 -0.02 0.00 -0.02 0.00 0.00 0.01 -0.14 0.00 0.18 7 6 -0.02 -0.01 0.21 0.00 0.00 0.00 -0.01 -0.06 -0.14 8 6 0.02 -0.02 -0.20 0.00 0.00 0.00 0.01 -0.12 -0.06 9 1 0.03 -0.01 -0.44 0.00 0.00 -0.01 0.00 -0.11 -0.22 10 1 -0.03 0.00 0.44 0.00 0.00 -0.01 0.09 0.00 -0.33 11 1 -0.02 0.01 -0.03 0.00 0.00 0.02 -0.17 0.05 0.39 12 1 0.01 0.00 -0.40 0.00 0.00 -0.01 -0.10 -0.01 -0.27 13 1 -0.06 0.00 0.49 0.00 -0.01 -0.01 -0.15 -0.14 -0.32 14 8 0.05 -0.02 0.02 0.00 0.00 0.00 0.24 0.05 -0.03 15 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.01 0.03 -0.02 16 6 -0.02 -0.01 0.02 -0.05 0.20 -0.06 -0.01 -0.02 -0.01 17 6 -0.02 -0.02 0.00 0.06 -0.19 0.06 -0.02 -0.01 -0.01 18 6 -0.03 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 0.00 19 6 0.00 -0.01 0.01 -0.05 0.20 -0.06 -0.02 -0.02 0.02 20 6 0.00 0.00 0.03 0.06 -0.19 0.05 -0.02 0.00 0.00 21 1 0.01 -0.02 0.04 0.11 -0.41 0.12 -0.04 0.00 -0.01 22 1 0.02 -0.01 0.00 -0.12 0.42 -0.13 -0.01 -0.04 0.02 23 1 -0.03 0.02 -0.03 0.01 -0.03 0.01 -0.05 0.04 0.00 24 1 -0.03 -0.04 0.00 0.11 -0.40 0.12 0.00 0.00 0.01 25 1 -0.04 -0.02 0.04 -0.11 0.43 -0.14 -0.02 -0.04 0.00 26 8 0.02 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.05 27 1 0.01 0.04 -0.03 0.04 0.06 0.06 0.06 0.14 0.03 28 1 0.03 0.01 -0.04 -0.01 0.01 0.00 -0.06 0.19 -0.03 16 17 18 A A A Frequencies -- 483.6674 526.4516 615.2928 Red. masses -- 5.0417 4.4037 4.7253 Frc consts -- 0.6949 0.7191 1.0540 IR Inten -- 4.6764 3.5937 45.5075 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.09 -0.11 0.07 0.12 0.24 -0.07 0.05 2 6 0.15 0.16 0.00 -0.01 0.05 0.07 0.11 -0.06 -0.02 3 6 0.10 -0.06 -0.20 0.02 -0.04 -0.14 0.09 0.02 0.03 4 6 -0.07 -0.04 0.01 -0.02 -0.05 -0.02 0.03 0.09 0.02 5 6 -0.11 0.02 0.09 -0.04 -0.02 0.07 0.02 0.09 -0.01 6 6 -0.12 0.01 -0.15 0.00 0.01 -0.09 -0.09 -0.01 0.01 7 6 -0.02 -0.06 0.09 0.02 -0.01 0.07 -0.04 -0.03 -0.01 8 6 0.01 -0.13 0.02 0.03 -0.05 -0.01 -0.02 -0.03 0.01 9 1 -0.04 -0.11 0.18 0.05 -0.06 0.13 -0.12 0.01 -0.04 10 1 0.06 0.02 0.27 0.04 0.01 0.22 0.01 0.01 -0.05 11 1 -0.12 0.05 -0.26 0.00 0.04 -0.13 -0.08 -0.07 -0.01 12 1 -0.12 0.02 0.25 -0.08 -0.01 0.20 0.12 0.05 -0.05 13 1 -0.18 -0.11 0.14 -0.05 -0.07 0.09 -0.01 0.06 -0.04 14 8 0.07 0.21 0.02 0.13 0.01 -0.02 -0.11 0.02 0.01 15 6 0.08 -0.19 0.03 -0.12 0.23 -0.12 0.16 0.14 -0.03 16 6 -0.01 0.00 -0.06 0.02 0.02 -0.03 0.04 0.05 -0.14 17 6 -0.03 0.08 -0.04 0.08 -0.10 0.07 0.06 -0.11 -0.14 18 6 -0.02 -0.13 0.05 0.03 0.19 -0.03 -0.21 0.04 -0.04 19 6 -0.06 0.07 0.00 0.04 -0.12 0.00 -0.06 -0.06 0.09 20 6 -0.03 0.01 -0.02 0.00 -0.01 -0.10 -0.06 0.08 0.09 21 1 -0.12 0.15 -0.09 0.07 -0.20 -0.03 -0.14 -0.15 0.07 22 1 -0.10 0.23 -0.05 0.03 -0.38 0.13 0.15 -0.27 0.06 23 1 0.01 -0.21 0.09 0.00 0.28 -0.04 -0.20 0.02 0.06 24 1 -0.03 0.25 -0.07 0.14 -0.34 0.14 0.26 -0.27 0.00 25 1 -0.06 0.14 -0.10 0.15 -0.16 -0.02 -0.05 -0.12 0.00 26 8 0.01 -0.08 0.02 -0.09 -0.10 0.07 -0.09 -0.06 0.03 27 1 0.08 0.00 0.03 0.03 0.01 0.04 -0.16 -0.11 0.31 28 1 -0.07 0.14 0.06 -0.18 0.12 0.11 0.34 -0.12 0.06 19 20 21 A A A Frequencies -- 632.1198 634.6772 668.3708 Red. masses -- 6.3973 6.3992 5.5490 Frc consts -- 1.5061 1.5187 1.4605 IR Inten -- 1.5250 2.6469 8.2628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.00 -0.01 0.05 0.18 0.10 2 6 -0.01 0.02 -0.02 -0.01 0.04 0.00 -0.10 -0.07 0.25 3 6 0.02 -0.14 0.01 -0.01 0.00 0.00 -0.15 -0.02 -0.04 4 6 0.25 -0.19 0.02 -0.03 -0.01 -0.01 0.01 -0.11 -0.08 5 6 0.22 0.26 0.01 -0.03 -0.04 0.00 0.01 -0.09 0.07 6 6 -0.02 0.15 0.00 0.01 -0.01 0.00 0.15 0.02 -0.08 7 6 -0.27 0.20 -0.03 0.03 -0.01 0.00 -0.06 0.12 0.06 8 6 -0.20 -0.25 -0.01 0.02 0.01 0.00 -0.05 0.10 -0.08 9 1 -0.05 -0.31 -0.01 0.03 0.01 0.01 0.07 0.04 0.06 10 1 -0.13 0.31 -0.03 0.02 -0.02 0.01 -0.20 0.02 0.26 11 1 0.03 -0.27 0.01 0.00 0.04 0.00 0.15 -0.01 -0.02 12 1 0.05 0.33 -0.01 -0.03 -0.03 0.01 -0.15 -0.03 0.27 13 1 0.12 -0.29 0.01 -0.02 0.00 0.00 0.11 -0.02 0.04 14 8 0.03 -0.01 0.01 0.03 0.03 0.00 0.07 -0.13 -0.07 15 6 -0.03 -0.01 0.01 -0.05 0.02 0.14 0.14 0.04 -0.02 16 6 0.01 0.01 0.04 0.21 0.12 0.23 0.07 -0.08 -0.11 17 6 0.01 0.01 0.01 0.24 0.01 -0.20 0.04 0.03 -0.15 18 6 0.03 0.00 -0.01 0.06 -0.04 -0.14 -0.12 -0.11 0.03 19 6 -0.01 -0.01 -0.03 -0.23 -0.13 -0.25 -0.04 0.07 0.07 20 6 -0.02 -0.01 0.00 -0.23 -0.02 0.19 0.02 -0.04 0.09 21 1 0.02 0.01 0.02 -0.06 0.08 0.27 -0.13 0.02 0.00 22 1 -0.02 -0.01 -0.03 -0.13 -0.09 -0.32 0.03 0.24 -0.06 23 1 0.03 0.01 0.01 0.05 0.09 0.25 -0.14 -0.03 0.07 24 1 -0.03 -0.01 -0.02 0.05 -0.04 -0.31 0.15 0.25 -0.12 25 1 0.02 0.02 0.03 0.11 0.13 0.28 -0.05 0.00 -0.08 26 8 0.01 0.00 0.01 0.02 -0.01 0.03 -0.04 0.05 -0.06 27 1 -0.01 -0.02 -0.04 0.04 0.01 -0.04 0.00 0.11 0.05 28 1 -0.02 -0.03 -0.01 -0.05 0.00 -0.01 0.01 0.34 0.00 22 23 24 A A A Frequencies -- 700.2896 712.1007 715.9732 Red. masses -- 3.1155 1.9994 2.1948 Frc consts -- 0.9002 0.5974 0.6629 IR Inten -- 6.6864 27.8674 34.5632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.03 0.00 2 6 0.02 -0.06 0.09 0.00 -0.02 0.01 0.01 -0.09 0.15 3 6 0.06 0.01 0.14 0.03 0.00 -0.02 0.08 0.01 -0.05 4 6 0.03 0.09 -0.13 0.01 0.03 0.01 0.03 0.10 0.00 5 6 0.01 0.08 0.18 0.01 0.03 -0.02 0.03 0.09 -0.06 6 6 -0.07 -0.01 -0.13 -0.03 0.00 0.01 -0.09 -0.02 -0.02 7 6 0.00 -0.06 0.18 0.01 -0.03 -0.02 0.02 -0.07 -0.06 8 6 0.03 -0.04 -0.13 0.01 -0.02 0.01 0.02 -0.05 0.01 9 1 -0.02 -0.01 -0.47 -0.02 -0.01 0.08 -0.08 -0.01 0.35 10 1 0.08 -0.01 0.00 0.04 0.00 0.05 0.07 -0.01 0.35 11 1 -0.03 -0.03 -0.55 -0.04 -0.01 0.10 -0.12 -0.04 0.43 12 1 0.13 0.03 0.00 0.04 0.01 0.05 0.12 0.04 0.37 13 1 0.00 0.03 -0.49 -0.02 0.02 0.08 -0.05 0.08 0.36 14 8 -0.05 -0.04 -0.02 -0.01 -0.01 0.00 -0.05 -0.07 -0.04 15 6 -0.03 0.00 0.00 -0.04 0.12 -0.04 -0.02 -0.02 0.01 16 6 -0.01 0.00 0.04 0.02 -0.08 0.03 -0.01 0.01 0.02 17 6 -0.01 0.02 0.03 -0.04 0.14 -0.04 0.00 -0.02 0.03 18 6 0.04 0.00 0.00 0.03 -0.07 0.02 0.03 0.01 0.00 19 6 -0.01 0.00 -0.03 -0.04 0.13 -0.05 0.00 -0.04 -0.02 20 6 0.00 -0.02 -0.02 0.02 -0.08 0.01 -0.01 -0.01 -0.02 21 1 0.03 -0.01 0.00 0.13 -0.46 0.13 -0.03 0.16 -0.05 22 1 -0.04 0.00 -0.01 0.03 -0.16 0.05 -0.07 0.11 -0.05 23 1 0.04 -0.01 0.00 0.15 -0.51 0.16 -0.02 0.18 -0.05 24 1 -0.06 0.00 0.01 0.04 -0.16 0.05 -0.07 0.12 -0.03 25 1 0.02 -0.01 0.03 0.14 -0.47 0.14 -0.03 0.15 -0.03 26 8 0.01 0.04 -0.03 -0.01 0.00 0.00 0.00 0.06 -0.05 27 1 -0.01 0.02 0.01 0.00 0.01 0.02 -0.01 0.05 0.01 28 1 -0.03 0.03 -0.04 0.01 0.01 0.00 -0.07 0.12 -0.04 25 26 27 A A A Frequencies -- 758.1296 793.2113 827.1287 Red. masses -- 1.9106 2.1535 3.9650 Frc consts -- 0.6470 0.7983 1.5982 IR Inten -- 51.2464 11.6733 20.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.05 0.00 -0.07 -0.05 0.26 -0.06 0.04 2 6 0.02 0.02 0.06 0.00 0.05 -0.10 0.14 -0.04 0.10 3 6 -0.03 0.00 0.07 -0.01 0.00 0.16 0.00 0.00 -0.06 4 6 -0.01 -0.04 -0.06 0.00 -0.02 -0.07 -0.02 -0.05 0.02 5 6 -0.02 -0.05 0.00 -0.01 -0.02 -0.01 -0.03 -0.09 0.01 6 6 0.05 0.01 -0.06 0.02 0.00 -0.09 0.06 0.00 0.03 7 6 -0.02 0.04 0.00 0.00 0.01 0.00 -0.07 0.09 -0.01 8 6 -0.01 0.03 -0.05 0.00 0.00 -0.06 -0.05 0.08 0.00 9 1 0.00 0.02 0.10 0.01 0.00 0.01 -0.04 0.08 0.07 10 1 -0.10 0.00 0.32 -0.04 0.00 0.40 -0.18 0.01 -0.07 11 1 0.02 0.01 0.26 -0.03 0.02 0.39 0.07 -0.02 -0.10 12 1 -0.10 -0.02 0.35 -0.07 0.00 0.46 -0.12 -0.05 -0.16 13 1 0.00 -0.01 0.13 -0.01 -0.01 0.09 0.03 -0.02 -0.05 14 8 0.00 0.04 -0.01 0.01 0.05 0.03 -0.03 0.04 -0.02 15 6 0.02 -0.12 0.04 -0.03 0.13 -0.04 -0.03 0.11 -0.03 16 6 -0.03 0.07 0.01 0.01 -0.04 0.01 -0.05 0.00 0.09 17 6 -0.02 0.00 0.02 0.00 -0.01 -0.01 -0.08 0.01 0.14 18 6 -0.01 0.08 -0.03 0.01 -0.07 0.02 0.11 -0.03 0.02 19 6 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.09 -0.07 -0.13 20 6 -0.02 0.07 -0.02 0.02 -0.04 0.03 -0.04 -0.07 -0.12 21 1 0.05 -0.12 0.05 0.00 0.01 0.01 0.00 -0.08 -0.09 22 1 0.10 -0.40 0.11 -0.04 0.29 -0.08 -0.33 0.12 -0.09 23 1 0.11 -0.35 0.08 -0.10 0.30 -0.11 0.01 0.31 -0.08 24 1 0.06 -0.42 0.13 -0.07 0.30 -0.09 -0.29 0.15 0.01 25 1 0.04 -0.13 0.07 -0.02 0.03 -0.01 0.02 -0.06 0.09 26 8 0.02 0.03 -0.02 -0.01 -0.05 0.05 -0.01 0.03 -0.06 27 1 -0.04 -0.02 0.07 -0.03 -0.07 0.04 -0.18 -0.11 0.32 28 1 0.00 -0.07 -0.05 0.08 -0.20 0.02 0.34 0.00 -0.01 28 29 30 A A A Frequencies -- 860.0149 868.1227 874.6197 Red. masses -- 1.2487 1.2864 3.5581 Frc consts -- 0.5441 0.5712 1.6037 IR Inten -- 0.0450 0.2642 7.1456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.02 0.09 0.25 0.18 2 6 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.04 -0.23 3 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.11 4 6 0.00 0.00 0.00 -0.01 0.01 0.07 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.02 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.06 7 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 0.02 8 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.01 0.03 9 1 0.00 0.00 -0.02 -0.03 0.00 0.39 0.02 0.01 -0.32 10 1 0.00 0.00 -0.01 -0.05 0.00 0.58 0.01 -0.01 -0.04 11 1 0.00 0.00 0.01 -0.01 -0.01 0.11 -0.04 -0.01 0.30 12 1 0.00 0.00 0.02 0.05 0.00 -0.45 0.00 0.01 0.40 13 1 0.00 0.00 0.01 0.03 -0.02 -0.50 0.02 0.03 0.01 14 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.09 0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.03 16 6 -0.02 0.07 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.01 17 6 -0.02 0.07 -0.02 0.00 0.00 0.00 -0.02 0.02 0.05 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.00 19 6 0.02 -0.07 0.02 -0.01 0.00 -0.01 -0.08 -0.04 -0.09 20 6 0.02 -0.07 0.02 0.00 0.00 -0.01 -0.02 -0.04 -0.09 21 1 -0.12 0.47 -0.14 -0.01 0.02 -0.02 -0.07 0.08 -0.15 22 1 -0.13 0.45 -0.14 -0.01 -0.01 0.00 -0.17 -0.18 0.03 23 1 0.00 0.01 0.00 0.01 -0.03 0.02 0.11 -0.22 0.16 24 1 0.13 -0.44 0.14 0.01 -0.03 0.01 -0.03 -0.11 0.07 25 1 0.13 -0.46 0.14 0.00 0.01 -0.01 -0.05 0.18 -0.06 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 27 1 -0.01 -0.01 -0.01 0.02 0.01 -0.03 0.10 0.07 -0.16 28 1 0.00 0.01 0.00 0.02 0.03 0.01 0.24 0.24 0.14 31 32 33 A A A Frequencies -- 931.4906 957.3478 966.7978 Red. masses -- 1.4412 1.4617 1.3505 Frc consts -- 0.7368 0.7893 0.7437 IR Inten -- 0.1694 1.6510 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.02 0.02 -0.01 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 -0.02 0.00 0.11 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.03 0.00 -0.10 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 0.06 0.00 0.00 0.00 9 1 -0.01 0.00 0.06 0.01 0.01 -0.37 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 -0.21 0.00 0.00 0.00 11 1 0.01 0.00 -0.08 -0.03 -0.01 0.60 0.00 0.00 0.00 12 1 -0.01 -0.01 -0.04 -0.02 0.00 0.13 0.00 0.00 0.00 13 1 0.00 0.00 0.07 0.00 -0.06 -0.62 0.00 0.00 0.00 14 8 0.00 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 15 6 -0.02 0.07 -0.02 -0.02 0.01 -0.01 0.00 0.01 0.00 16 6 0.03 -0.10 0.03 0.00 -0.01 0.00 -0.02 0.07 -0.03 17 6 -0.01 0.02 0.00 0.01 0.00 -0.01 0.02 -0.09 0.03 18 6 -0.02 0.09 -0.03 0.00 0.01 0.00 0.00 0.02 0.00 19 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.08 -0.03 20 6 0.02 -0.08 0.03 0.00 0.00 0.01 0.02 -0.08 0.03 21 1 -0.12 0.47 -0.13 0.00 0.04 0.01 -0.12 0.48 -0.13 22 1 0.00 0.02 -0.01 0.03 0.02 0.00 0.13 -0.43 0.13 23 1 0.14 -0.52 0.14 0.01 -0.05 0.00 0.03 -0.10 0.03 24 1 0.01 -0.08 0.03 0.01 0.00 -0.01 -0.13 0.49 -0.15 25 1 -0.16 0.55 -0.17 -0.01 0.05 -0.02 0.12 -0.41 0.12 26 8 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 27 1 -0.04 -0.04 0.05 -0.02 0.00 0.02 -0.01 -0.01 0.00 28 1 0.03 -0.06 -0.02 -0.07 0.00 -0.02 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 986.8832 995.5704 1004.1707 Red. masses -- 1.3585 1.2618 2.8898 Frc consts -- 0.7795 0.7369 1.7169 IR Inten -- 0.3349 1.1387 44.4749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.10 0.05 0.01 2 6 0.01 0.00 -0.01 0.02 -0.01 0.00 0.22 -0.11 -0.03 3 6 0.00 0.00 0.02 0.01 0.00 0.00 0.15 -0.01 0.02 4 6 -0.02 0.01 0.07 0.00 0.00 0.00 -0.03 0.02 -0.01 5 6 0.01 0.00 -0.10 0.00 -0.01 0.00 -0.04 -0.10 -0.03 6 6 0.01 0.00 0.06 0.00 0.00 0.00 0.04 -0.01 0.06 7 6 -0.01 0.00 0.05 -0.01 0.01 0.00 -0.10 0.12 -0.08 8 6 0.00 -0.01 -0.10 0.00 0.00 0.00 -0.02 0.03 0.05 9 1 -0.03 -0.01 0.54 0.00 0.01 0.00 -0.02 0.05 -0.35 10 1 0.01 0.00 -0.24 -0.02 0.00 0.00 -0.23 0.06 0.43 11 1 0.04 -0.01 -0.32 0.00 -0.01 -0.01 0.08 -0.09 -0.35 12 1 -0.03 0.00 0.57 -0.01 -0.01 0.01 -0.06 -0.10 0.21 13 1 0.00 -0.03 -0.43 -0.01 0.00 0.00 -0.09 -0.03 -0.02 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.01 -0.04 17 6 0.00 0.00 0.00 -0.02 0.07 -0.02 0.03 -0.01 -0.03 18 6 0.00 0.00 0.00 0.03 -0.08 0.02 0.04 0.02 -0.01 19 6 0.00 0.00 0.00 -0.02 0.08 -0.03 0.03 0.01 0.04 20 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.02 0.02 0.06 21 1 0.00 0.00 0.00 -0.07 0.28 -0.07 0.01 -0.04 0.10 22 1 0.00 0.00 0.00 0.15 -0.50 0.14 0.04 0.10 0.00 23 1 0.00 -0.01 0.00 -0.14 0.53 -0.16 0.07 -0.07 0.00 24 1 0.00 0.01 0.00 0.12 -0.43 0.14 0.01 0.06 -0.05 25 1 0.00 -0.01 0.00 -0.06 0.22 -0.08 0.01 -0.06 -0.03 26 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 27 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.12 0.11 -0.23 28 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.33 0.16 0.00 37 38 39 A A A Frequencies -- 1010.6478 1019.7138 1020.4671 Red. masses -- 1.5457 5.9779 5.9920 Frc consts -- 0.9302 3.6623 3.6764 IR Inten -- 21.0633 0.9365 0.2437 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.02 0.04 0.00 -0.02 0.04 -0.02 0.02 2 6 -0.08 0.04 0.03 -0.06 0.03 0.02 -0.06 0.04 0.00 3 6 -0.05 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 0.00 0.03 0.10 -0.15 0.03 -0.19 0.28 -0.03 5 6 0.02 0.04 -0.05 0.02 0.06 -0.02 0.00 -0.02 0.01 6 6 0.00 0.01 0.07 -0.16 -0.02 0.00 0.32 0.05 0.02 7 6 0.05 -0.05 -0.09 0.04 -0.06 -0.01 0.01 0.00 0.00 8 6 -0.01 -0.02 0.08 0.06 0.16 0.02 -0.12 -0.34 0.00 9 1 0.03 -0.02 -0.51 0.05 0.17 -0.08 -0.08 -0.38 -0.03 10 1 0.02 -0.03 0.54 0.03 -0.06 0.09 0.08 0.03 0.00 11 1 0.04 0.03 -0.42 -0.16 0.00 -0.10 0.32 0.08 0.06 12 1 -0.02 0.05 0.35 -0.02 0.07 0.12 0.04 -0.01 -0.08 13 1 0.02 -0.01 -0.23 0.10 -0.17 -0.14 -0.13 0.36 0.10 14 8 0.02 0.01 0.00 0.02 0.00 0.00 0.02 0.00 0.00 15 6 0.01 0.00 0.00 0.04 0.01 0.00 0.03 0.01 0.00 16 6 0.02 0.01 0.03 -0.15 -0.13 -0.28 -0.07 -0.07 -0.14 17 6 0.00 0.00 0.00 -0.03 0.01 0.07 -0.02 0.01 0.04 18 6 -0.03 -0.01 0.01 0.31 0.08 -0.02 0.15 0.04 -0.01 19 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.06 -0.02 -0.02 -0.04 20 6 0.02 -0.01 -0.04 -0.16 0.05 0.29 -0.08 0.03 0.14 21 1 0.00 0.02 -0.05 -0.13 0.01 0.33 -0.06 0.01 0.16 22 1 -0.01 -0.03 0.01 0.00 0.02 -0.08 -0.02 0.00 -0.04 23 1 -0.04 0.02 0.00 0.32 0.05 -0.02 0.16 0.04 0.00 24 1 0.00 -0.02 0.01 -0.01 0.03 0.07 0.00 0.01 0.04 25 1 0.00 0.04 0.03 -0.10 -0.12 -0.31 -0.06 -0.05 -0.16 26 8 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 27 1 -0.06 -0.05 0.11 -0.04 -0.04 0.06 -0.03 -0.02 0.07 28 1 0.11 -0.06 0.00 0.05 -0.04 0.00 0.08 -0.05 0.03 40 41 42 A A A Frequencies -- 1050.2182 1059.9836 1063.5550 Red. masses -- 4.4090 2.0561 2.5175 Frc consts -- 2.8651 1.3611 1.6778 IR Inten -- 53.1662 0.9897 17.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 0.29 -0.01 0.02 -0.02 -0.06 -0.10 0.16 2 6 0.00 0.02 -0.07 0.06 -0.03 -0.01 0.02 0.00 -0.04 3 6 0.00 0.01 0.03 0.01 -0.01 0.00 0.02 0.00 0.02 4 6 0.01 -0.02 -0.02 -0.04 -0.07 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.02 0.01 -0.01 0.17 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.14 0.02 0.01 0.00 0.00 0.00 7 6 0.01 -0.02 0.01 0.02 -0.16 0.00 -0.01 0.00 0.00 8 6 0.00 0.01 -0.01 -0.06 0.06 -0.01 0.00 0.01 -0.01 9 1 -0.04 0.03 0.09 -0.41 0.22 0.00 0.00 0.01 0.04 10 1 -0.02 -0.04 -0.04 -0.29 -0.41 -0.04 -0.02 -0.01 -0.02 11 1 0.00 0.01 0.02 0.16 0.01 0.01 0.00 -0.01 0.01 12 1 -0.04 0.04 -0.06 -0.36 0.33 -0.05 -0.01 0.00 -0.02 13 1 -0.06 -0.06 0.15 -0.30 -0.25 0.03 -0.04 -0.04 0.07 14 8 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 15 6 -0.10 0.01 0.02 0.00 0.00 -0.01 -0.03 0.01 0.01 16 6 -0.07 -0.03 0.01 0.01 0.00 0.01 0.03 -0.02 -0.07 17 6 0.08 -0.04 -0.21 0.00 0.00 0.01 0.01 0.04 0.12 18 6 0.13 0.04 0.02 -0.01 0.00 0.00 -0.13 -0.02 0.03 19 6 0.02 0.06 0.16 0.00 0.00 0.00 -0.01 -0.05 -0.14 20 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 0.06 0.03 0.05 21 1 -0.17 -0.03 -0.13 0.00 0.00 0.00 0.40 0.16 0.23 22 1 -0.26 0.01 0.35 0.02 0.00 -0.01 0.26 -0.01 -0.33 23 1 0.13 0.09 0.14 -0.01 -0.01 -0.02 -0.14 -0.01 0.13 24 1 -0.06 -0.12 -0.30 0.00 0.00 0.00 0.37 0.20 0.31 25 1 -0.37 0.02 0.14 0.02 0.00 0.00 0.23 0.04 -0.22 26 8 0.05 0.10 -0.20 -0.01 -0.01 0.02 0.02 0.06 -0.11 27 1 -0.08 0.01 0.08 0.03 0.02 -0.05 -0.02 0.03 -0.02 28 1 0.03 -0.17 0.25 -0.08 0.05 -0.01 -0.08 -0.10 0.15 43 44 45 A A A Frequencies -- 1115.7582 1117.3686 1193.4843 Red. masses -- 1.5972 1.6105 1.1056 Frc consts -- 1.1715 1.1847 0.9279 IR Inten -- 5.1783 0.5036 1.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 0.01 0.01 -0.06 -0.01 0.00 0.00 2 6 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 3 6 -0.04 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.00 0.00 4 6 -0.09 0.02 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 5 6 0.05 0.07 0.01 0.03 0.05 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 7 6 -0.04 0.02 0.00 -0.03 0.02 0.00 0.01 0.01 0.00 8 6 0.07 0.04 0.01 0.06 0.03 0.01 0.00 0.00 0.00 9 1 0.44 -0.12 0.03 0.34 -0.09 0.01 -0.07 0.03 -0.01 10 1 -0.20 -0.09 -0.02 -0.17 -0.08 -0.01 0.11 0.08 0.01 11 1 0.05 -0.43 0.01 0.05 -0.35 0.00 0.02 -0.17 0.00 12 1 0.22 0.00 0.00 0.16 0.00 0.01 -0.08 0.03 -0.01 13 1 -0.29 -0.11 0.03 -0.24 -0.10 0.00 0.00 0.00 0.00 14 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.03 0.00 0.01 0.04 0.01 0.00 0.00 16 6 0.06 0.02 0.02 -0.08 -0.03 -0.02 0.00 0.00 -0.01 17 6 -0.04 0.00 0.04 0.04 0.00 -0.05 -0.04 -0.02 -0.02 18 6 0.00 -0.01 -0.05 0.00 0.02 0.06 0.00 0.02 0.06 19 6 0.03 0.02 0.03 -0.04 -0.02 -0.04 0.04 0.00 -0.02 20 6 -0.06 -0.01 0.03 0.08 0.01 -0.03 0.00 0.00 -0.01 21 1 -0.27 -0.09 -0.08 0.34 0.12 0.10 -0.15 -0.06 -0.08 22 1 0.17 0.03 -0.05 -0.22 -0.04 0.07 0.39 0.04 -0.24 23 1 0.01 -0.10 -0.33 -0.01 0.12 0.41 -0.01 0.18 0.63 24 1 -0.17 -0.05 -0.02 0.19 0.06 0.02 -0.40 -0.17 -0.21 25 1 0.26 0.05 -0.10 -0.35 -0.06 0.14 0.13 0.01 -0.08 26 8 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 27 1 -0.01 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 -0.03 28 1 -0.06 -0.01 0.06 0.05 0.00 -0.06 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1193.8855 1210.6916 1214.1547 Red. masses -- 1.1067 1.2219 1.1656 Frc consts -- 0.9294 1.0553 1.0124 IR Inten -- 3.1179 47.2263 16.3259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.04 -0.01 -0.02 -0.03 0.01 0.01 3 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 4 6 0.01 0.00 0.00 0.03 0.02 0.01 -0.04 -0.02 -0.01 5 6 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 -0.04 -0.04 0.00 0.00 -0.03 0.00 0.01 0.02 0.00 8 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 9 1 0.23 -0.11 0.02 0.28 -0.13 0.02 -0.28 0.13 -0.02 10 1 -0.42 -0.33 -0.03 -0.11 -0.11 -0.01 0.14 0.12 0.01 11 1 -0.08 0.65 -0.01 0.00 -0.07 0.00 0.00 0.05 0.00 12 1 0.34 -0.15 0.03 -0.33 0.15 -0.02 0.34 -0.14 0.02 13 1 -0.04 -0.04 0.00 0.32 0.24 0.00 -0.30 -0.21 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 -0.07 -0.02 0.00 0.02 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.04 0.00 -0.03 17 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.04 -0.01 -0.01 18 6 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 -0.01 0.01 0.03 -0.04 -0.01 0.02 20 6 0.00 0.00 0.00 0.02 0.01 0.02 0.03 0.02 0.02 21 1 -0.03 -0.01 -0.02 0.34 0.15 0.19 0.29 0.12 0.15 22 1 0.10 0.01 -0.06 -0.19 -0.01 0.14 -0.35 -0.04 0.20 23 1 0.00 0.05 0.17 -0.01 0.00 0.02 0.00 -0.01 -0.02 24 1 -0.11 -0.05 -0.06 -0.23 -0.11 -0.15 -0.31 -0.14 -0.16 25 1 0.03 0.00 -0.02 0.35 0.04 -0.23 0.30 0.03 -0.19 26 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 -0.06 -0.06 0.14 0.04 0.04 -0.09 28 1 -0.03 0.02 -0.01 -0.05 0.18 -0.09 0.07 -0.10 0.04 49 50 51 A A A Frequencies -- 1223.7339 1235.0003 1253.1407 Red. masses -- 1.4318 2.0407 2.1144 Frc consts -- 1.2633 1.8339 1.9563 IR Inten -- 13.6488 40.2818 204.1833 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 -0.06 -0.06 0.02 -0.03 0.00 0.00 2 6 0.03 0.00 -0.04 0.10 -0.03 -0.04 -0.16 0.05 -0.04 3 6 -0.06 -0.02 0.01 -0.13 0.00 0.00 0.20 0.04 0.02 4 6 -0.04 -0.02 -0.01 0.00 -0.01 0.00 0.03 0.01 0.00 5 6 0.04 0.01 0.00 0.03 0.02 0.00 -0.05 -0.04 0.00 6 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 0.03 0.00 0.00 0.04 -0.02 0.00 -0.06 0.03 0.00 8 6 -0.03 0.01 0.00 -0.03 0.00 0.00 0.05 -0.01 0.00 9 1 -0.21 0.09 0.00 0.03 -0.03 0.01 -0.01 0.02 0.01 10 1 0.21 0.14 0.02 0.20 0.10 0.02 -0.25 -0.11 -0.02 11 1 0.00 0.03 0.00 -0.01 0.01 0.00 0.01 -0.05 0.00 12 1 0.33 -0.11 0.03 0.08 0.00 0.01 -0.26 0.04 -0.02 13 1 -0.15 -0.09 0.01 0.10 0.07 0.00 -0.15 -0.13 0.01 14 8 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.04 0.00 15 6 -0.12 -0.03 -0.01 0.18 0.05 -0.07 0.09 0.01 -0.02 16 6 -0.03 -0.01 0.01 0.02 0.01 0.03 0.01 0.00 0.00 17 6 0.04 0.00 -0.02 -0.04 0.00 0.05 -0.02 0.00 0.02 18 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.03 0.02 0.02 -0.06 -0.02 -0.03 -0.03 -0.01 -0.01 20 6 -0.02 0.00 0.00 0.05 0.02 0.02 0.02 0.01 0.01 21 1 0.06 0.03 0.05 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 22 1 0.21 0.03 -0.09 -0.17 -0.04 0.04 -0.10 -0.02 0.03 23 1 -0.01 0.01 0.04 0.00 0.02 0.06 0.00 0.01 0.02 24 1 0.14 0.05 0.03 -0.24 -0.08 -0.06 -0.12 -0.04 -0.03 25 1 0.03 0.01 -0.04 -0.28 0.00 0.22 -0.09 -0.01 0.07 26 8 0.03 -0.01 0.01 0.00 0.01 -0.01 0.04 -0.01 -0.02 27 1 -0.21 -0.21 0.47 -0.02 0.00 0.06 -0.27 -0.27 0.60 28 1 -0.19 0.46 -0.22 -0.74 0.22 0.03 -0.27 0.29 -0.13 52 53 54 A A A Frequencies -- 1332.1292 1353.1882 1366.8646 Red. masses -- 2.0094 2.2433 2.2672 Frc consts -- 2.1010 2.4202 2.4956 IR Inten -- 4.4688 8.8370 1.4080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.00 0.04 0.01 0.00 0.02 0.00 0.00 2 6 0.04 -0.01 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 -0.02 0.03 0.00 -0.02 0.25 0.00 0.01 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.03 -0.06 -0.01 0.01 0.00 0.00 5 6 0.02 0.00 0.00 0.11 -0.07 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 7 6 0.00 -0.01 0.00 -0.09 -0.09 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.01 0.40 -0.20 0.03 0.01 0.00 0.00 10 1 0.06 0.04 0.01 0.38 0.26 0.03 0.00 0.00 0.00 11 1 0.00 0.01 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 12 1 -0.02 0.01 0.00 -0.37 0.13 -0.04 -0.01 0.00 0.00 13 1 -0.03 -0.03 0.01 -0.41 -0.34 -0.01 -0.02 -0.02 0.00 14 8 0.00 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 15 6 0.05 0.07 0.19 -0.02 -0.01 -0.02 -0.01 0.01 0.04 16 6 0.04 -0.01 -0.06 -0.01 0.00 0.01 0.15 0.02 -0.08 17 6 -0.08 -0.04 -0.04 0.02 0.01 0.00 -0.08 -0.03 -0.04 18 6 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 0.05 0.17 19 6 0.06 -0.01 -0.07 -0.01 0.00 0.01 0.09 0.01 -0.04 20 6 -0.02 -0.02 -0.04 0.00 0.00 0.00 -0.16 -0.06 -0.06 21 1 -0.34 -0.16 -0.22 0.06 0.03 0.03 0.46 0.20 0.28 22 1 -0.31 -0.04 0.15 0.06 0.01 -0.03 0.19 0.03 -0.10 23 1 0.00 0.01 0.03 0.00 0.00 -0.01 0.01 -0.11 -0.37 24 1 0.21 0.09 0.11 -0.02 -0.01 -0.01 -0.15 -0.06 -0.07 25 1 0.24 0.02 -0.19 -0.02 0.00 0.01 -0.47 -0.04 0.31 26 8 0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.00 -0.01 0.02 0.03 0.03 -0.07 0.01 0.01 -0.04 28 1 0.23 0.44 -0.43 0.00 0.01 0.01 -0.08 0.02 0.02 55 56 57 A A A Frequencies -- 1370.9509 1397.3922 1422.0719 Red. masses -- 2.3269 1.3713 1.7508 Frc consts -- 2.5768 1.5777 2.0861 IR Inten -- 3.0729 0.6409 26.6616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.10 -0.05 0.18 -0.09 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.09 0.05 -0.01 3 6 -0.01 0.04 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 4 6 -0.15 -0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.10 -0.03 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 6 6 -0.03 0.17 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 -0.09 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 8 6 0.18 -0.06 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 9 1 -0.47 0.24 -0.03 0.03 -0.01 0.00 -0.08 0.03 0.00 10 1 -0.20 -0.13 -0.02 0.04 0.03 0.00 -0.09 -0.05 -0.01 11 1 0.04 -0.39 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 12 1 0.14 -0.05 0.01 -0.02 0.01 0.00 -0.02 -0.01 0.00 13 1 0.47 0.38 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 15 6 0.01 0.00 0.00 -0.01 0.01 0.07 -0.04 0.01 0.01 16 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.02 17 6 0.00 0.00 0.00 -0.06 -0.03 -0.04 -0.04 -0.02 -0.03 18 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.07 0.01 -0.04 0.05 0.01 -0.01 20 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 21 1 0.01 0.00 0.01 -0.12 -0.05 -0.05 -0.05 0.00 -0.01 22 1 0.00 0.00 0.00 -0.20 -0.02 0.12 -0.12 0.00 0.09 23 1 0.00 0.00 -0.01 0.00 0.03 0.13 0.00 0.05 0.15 24 1 -0.02 -0.01 -0.01 0.20 0.09 0.10 0.19 0.08 0.09 25 1 -0.03 0.00 0.02 0.16 0.01 -0.08 0.13 0.04 -0.06 26 8 0.00 0.00 0.00 0.02 -0.02 -0.04 -0.05 0.02 0.02 27 1 -0.01 -0.02 0.04 -0.14 -0.15 0.29 0.23 0.24 -0.47 28 1 0.02 -0.03 0.01 -0.40 -0.51 0.48 -0.62 0.27 0.01 58 59 60 A A A Frequencies -- 1495.5678 1504.8625 1540.1390 Red. masses -- 2.2578 2.1463 2.1457 Frc consts -- 2.9754 2.8637 2.9987 IR Inten -- 18.2369 9.8249 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.04 -0.01 -0.04 0.01 -0.01 0.00 2 6 0.03 0.00 0.00 -0.01 0.01 0.00 -0.04 0.00 0.00 3 6 -0.03 0.17 0.00 0.00 -0.01 0.00 0.14 0.00 0.01 4 6 0.09 -0.06 0.01 0.00 0.01 0.00 -0.06 -0.10 0.00 5 6 -0.15 -0.01 -0.01 0.01 0.00 0.00 -0.11 0.08 -0.01 6 6 -0.01 0.12 0.00 0.00 -0.01 0.00 0.09 0.03 0.01 7 6 0.14 0.01 0.01 -0.01 0.00 0.00 -0.09 -0.12 -0.01 8 6 -0.08 -0.07 -0.01 0.01 0.00 0.00 -0.08 0.09 -0.01 9 1 0.11 -0.17 0.01 -0.03 0.02 0.00 0.42 -0.12 0.03 10 1 -0.26 -0.31 -0.02 -0.01 0.01 0.00 0.41 0.24 0.04 11 1 0.08 -0.63 0.01 -0.01 0.03 0.00 0.12 -0.01 0.01 12 1 0.39 -0.26 0.03 -0.04 0.02 0.00 0.44 -0.14 0.04 13 1 -0.07 -0.20 0.00 -0.01 0.00 -0.01 0.43 0.25 0.01 14 8 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.01 0.05 0.16 -0.01 0.00 0.00 16 6 -0.01 0.00 0.00 -0.09 -0.04 -0.04 0.00 0.00 -0.01 17 6 0.01 0.00 0.00 0.13 0.03 -0.02 0.01 0.01 0.01 18 6 0.00 0.00 0.01 -0.01 0.04 0.13 -0.01 0.00 0.01 19 6 -0.01 0.00 0.00 -0.12 -0.04 -0.01 0.01 0.00 -0.01 20 6 0.00 0.00 -0.01 0.08 0.01 -0.05 0.01 0.00 0.01 21 1 0.00 0.00 -0.01 -0.13 -0.08 -0.19 -0.04 -0.02 -0.02 22 1 0.02 0.00 -0.02 0.25 -0.01 -0.25 -0.04 -0.01 0.01 23 1 0.00 -0.01 -0.04 0.01 -0.17 -0.58 -0.01 -0.01 -0.02 24 1 -0.01 -0.01 -0.01 -0.25 -0.14 -0.24 -0.04 -0.02 -0.02 25 1 0.02 0.00 -0.02 0.15 -0.02 -0.20 -0.03 0.00 0.01 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.01 0.02 -0.03 28 1 0.00 -0.04 0.03 -0.34 -0.06 0.12 -0.06 0.02 0.00 61 62 63 A A A Frequencies -- 1546.5232 1637.4573 1646.9864 Red. masses -- 2.2322 5.3817 5.4828 Frc consts -- 3.1455 8.5018 8.7625 IR Inten -- 4.6588 10.8863 0.3702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 2 6 -0.01 0.00 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.04 -0.28 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.08 0.20 0.00 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 0.10 -0.21 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.06 0.36 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.00 -0.19 0.00 -0.01 0.00 0.00 8 6 -0.01 0.01 0.00 -0.14 0.16 -0.01 0.01 0.00 0.00 9 1 0.03 -0.01 0.00 0.28 -0.02 0.02 0.00 0.01 0.00 10 1 0.04 0.03 0.00 0.19 -0.07 0.01 0.01 0.01 0.00 11 1 0.01 0.01 0.00 0.05 -0.54 0.00 0.00 0.00 0.00 12 1 0.04 -0.01 0.00 -0.27 -0.07 -0.02 0.01 0.00 0.00 13 1 0.04 0.03 0.00 -0.33 -0.09 0.00 0.00 0.00 -0.01 14 8 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 0.00 15 6 0.14 0.04 0.00 0.00 0.00 0.00 0.00 0.09 0.29 16 6 -0.07 0.01 0.09 0.00 0.00 0.00 0.09 -0.03 -0.18 17 6 -0.10 -0.06 -0.09 0.00 0.00 0.00 0.08 0.08 0.20 18 6 0.10 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.10 -0.34 19 6 -0.12 0.00 0.11 0.00 0.00 0.00 -0.05 0.04 0.19 20 6 -0.06 -0.05 -0.10 0.00 0.00 0.00 -0.11 -0.08 -0.18 21 1 0.40 0.15 0.14 0.00 0.00 0.00 0.28 0.09 0.02 22 1 0.44 0.06 -0.22 0.00 0.00 0.00 0.20 0.07 0.06 23 1 0.12 0.03 0.00 0.00 0.00 0.00 -0.03 0.13 0.47 24 1 0.41 0.16 0.16 0.00 0.00 0.00 -0.27 -0.06 0.04 25 1 0.40 0.06 -0.18 0.00 0.00 0.00 -0.28 -0.07 0.03 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.05 0.00 0.00 0.00 0.01 -0.01 -0.23 -0.04 0.07 64 65 66 A A A Frequencies -- 1658.2619 1666.0270 1781.1444 Red. masses -- 5.4028 5.5522 12.2489 Frc consts -- 8.7533 9.0798 22.8952 IR Inten -- 21.6246 0.4794 123.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.03 0.00 2 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.28 0.74 0.06 3 6 0.18 0.05 0.01 0.00 0.00 0.00 0.02 -0.10 0.00 4 6 -0.27 -0.12 -0.02 0.01 0.01 0.00 -0.05 0.01 0.00 5 6 0.27 -0.03 0.02 -0.01 0.00 0.00 0.05 -0.02 0.00 6 6 -0.14 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 7 6 0.27 0.12 0.02 -0.01 -0.01 0.00 0.02 -0.02 0.00 8 6 -0.29 0.03 -0.02 0.01 0.00 0.00 -0.05 0.05 0.00 9 1 0.28 -0.24 0.02 -0.01 0.01 0.00 0.12 0.00 0.00 10 1 -0.24 -0.28 -0.02 0.01 0.01 0.00 0.05 0.00 0.00 11 1 -0.16 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 12 1 -0.26 0.21 -0.02 0.01 -0.01 0.00 -0.05 0.02 0.00 13 1 0.30 0.31 0.01 -0.01 -0.01 0.00 0.02 0.07 0.00 14 8 0.01 0.02 0.00 0.00 0.01 0.00 -0.18 -0.49 -0.04 15 6 0.01 0.00 0.00 0.21 0.05 -0.04 0.02 0.02 0.00 16 6 -0.01 0.00 0.00 -0.29 -0.05 0.11 -0.01 -0.01 0.01 17 6 0.01 0.00 0.00 0.25 0.08 0.04 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.13 -0.03 0.02 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.27 0.05 -0.09 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.28 -0.09 -0.06 -0.01 -0.01 0.00 21 1 0.01 0.00 0.01 0.28 0.15 0.26 0.00 0.02 0.00 22 1 0.00 0.00 0.01 -0.25 0.00 0.24 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 -0.15 -0.05 -0.01 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 -0.20 -0.12 -0.21 -0.01 0.00 -0.01 25 1 0.01 0.00 -0.01 0.33 0.01 -0.27 0.01 0.01 -0.02 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 28 1 -0.04 0.02 0.00 0.01 0.02 -0.03 0.19 -0.11 0.00 67 68 69 A A A Frequencies -- 2979.7935 3174.2415 3184.6269 Red. masses -- 1.0823 1.0869 1.0856 Frc consts -- 5.6620 6.4523 6.4871 IR Inten -- 44.2109 8.3871 0.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.09 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.39 -0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.09 0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.45 -0.01 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 0.07 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.03 0.06 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.05 -0.04 -0.10 -0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.20 0.05 -0.01 0.01 0.00 0.00 24 1 0.00 0.00 0.00 -0.21 0.05 0.36 0.00 0.00 0.01 25 1 -0.01 -0.01 -0.01 -0.40 -0.33 -0.70 0.00 0.00 0.01 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 0.24 0.53 0.81 -0.01 -0.01 -0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 3185.0446 3196.0035 3196.3938 Red. masses -- 1.0869 1.0912 1.0900 Frc consts -- 6.4964 6.5670 6.5614 IR Inten -- 1.1549 25.9148 18.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 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 0.04 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.15 -0.01 10 1 0.01 -0.01 0.00 0.00 0.01 0.00 -0.41 0.55 -0.03 11 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.27 0.63 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.10 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 17 6 0.01 0.00 -0.02 -0.03 0.01 0.05 0.00 0.00 0.00 18 6 -0.05 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 19 6 0.02 0.02 0.04 0.02 0.02 0.04 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 21 1 -0.09 0.02 0.15 -0.14 0.03 0.23 0.00 0.00 0.00 22 1 -0.27 -0.22 -0.48 -0.29 -0.24 -0.51 0.00 0.00 0.00 23 1 0.63 0.17 -0.03 -0.27 -0.07 0.02 0.00 0.00 0.00 24 1 -0.12 0.03 0.20 0.31 -0.07 -0.52 0.00 0.00 0.00 25 1 0.16 0.13 0.28 -0.12 -0.10 -0.21 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 0.00 73 74 75 A A A Frequencies -- 3207.1134 3207.5075 3216.8379 Red. masses -- 1.0954 1.0951 1.0949 Frc consts -- 6.6383 6.6383 6.6756 IR Inten -- 44.0415 18.6816 7.5028 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 9 1 0.02 0.04 0.00 0.08 0.18 0.01 0.00 0.00 0.00 10 1 0.06 -0.08 0.00 0.26 -0.35 0.02 0.00 0.00 0.00 11 1 0.15 0.02 0.01 0.68 0.08 0.06 0.00 0.00 0.00 12 1 0.04 0.10 0.00 0.18 0.44 0.01 0.00 0.00 0.00 13 1 0.02 -0.02 0.00 0.08 -0.11 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.05 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 19 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.03 20 6 -0.02 0.00 0.03 0.00 0.00 -0.01 0.04 -0.01 -0.06 21 1 0.19 -0.05 -0.33 -0.04 0.01 0.07 -0.44 0.10 0.73 22 1 0.10 0.08 0.18 -0.02 -0.02 -0.04 0.20 0.16 0.34 23 1 0.59 0.15 -0.03 -0.13 -0.03 0.01 0.22 0.06 -0.01 24 1 0.29 -0.07 -0.50 -0.06 0.02 0.11 0.07 -0.02 -0.12 25 1 -0.09 -0.07 -0.15 0.02 0.01 0.03 -0.02 -0.02 -0.04 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3226.4002 3236.4416 3729.9851 Red. masses -- 1.0926 1.0919 1.0663 Frc consts -- 6.7014 6.7389 8.7403 IR Inten -- 7.5241 3.7420 19.8877 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 0.05 -0.07 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.39 0.87 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 10 1 -0.16 0.21 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 11 1 -0.07 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.03 0.00 0.08 0.18 0.00 0.00 0.00 0.00 13 1 -0.02 0.03 0.00 -0.58 0.78 -0.08 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 0.04 -0.04 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 0.69 -0.08 28 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 -- 1091.451487170.335197477.72925 X 1.00000 0.00135 0.00040 Y -0.00137 0.99936 0.03578 Z -0.00035 -0.03578 0.99936 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07936 0.01208 0.01158 Rotational constants (GHZ): 1.65352 0.25170 0.24135 Zero-point vibrational energy 588963.5 (Joules/Mol) 140.76566 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 37.94 50.60 86.11 101.49 207.63 (Kelvin) 232.48 284.96 337.82 394.66 436.29 466.60 585.21 599.17 599.88 633.32 695.89 757.45 885.27 909.48 913.16 961.64 1007.56 1024.55 1030.12 1090.78 1141.25 1190.05 1237.37 1249.03 1258.38 1340.21 1377.41 1391.00 1419.90 1432.40 1444.78 1454.09 1467.14 1468.22 1511.03 1525.08 1530.22 1605.33 1607.64 1717.16 1717.73 1741.91 1746.90 1760.68 1776.89 1802.99 1916.63 1946.93 1966.61 1972.49 2010.53 2046.04 2151.79 2165.16 2215.91 2225.10 2355.93 2369.64 2385.87 2397.04 2562.67 4287.25 4567.02 4581.96 4582.56 4598.33 4598.89 4614.32 4614.88 4628.31 4642.06 4656.51 5366.61 Zero-point correction= 0.224324 (Hartree/Particle) Thermal correction to Energy= 0.237717 Thermal correction to Enthalpy= 0.238661 Thermal correction to Gibbs Free Energy= 0.182479 Sum of electronic and zero-point Energies= -690.922727 Sum of electronic and thermal Energies= -690.909334 Sum of electronic and thermal Enthalpies= -690.908389 Sum of electronic and thermal Free Energies= -690.964572 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 149.170 51.920 118.245 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.437 Vibrational 147.392 45.958 43.849 Vibration 1 0.593 1.985 6.085 Vibration 2 0.594 1.982 5.514 Vibration 3 0.597 1.973 4.462 Vibration 4 0.598 1.968 4.138 Vibration 5 0.616 1.909 2.746 Vibration 6 0.622 1.890 2.531 Vibration 7 0.637 1.843 2.151 Vibration 8 0.655 1.788 1.842 Vibration 9 0.677 1.721 1.569 Vibration 10 0.695 1.668 1.399 Vibration 11 0.709 1.627 1.288 Vibration 12 0.772 1.456 0.938 Vibration 13 0.780 1.435 0.904 Vibration 14 0.780 1.433 0.902 Vibration 15 0.800 1.383 0.826 Vibration 16 0.840 1.286 0.700 Vibration 17 0.881 1.191 0.595 Vibration 18 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.116299D-83 -83.934422 -193.266150 Total V=0 0.176768D+20 19.247403 44.318783 Vib (Bot) 0.349831D-98 -98.456142 -226.703644 Vib (Bot) 1 0.785290D+01 0.895030 2.060882 Vib (Bot) 2 0.588504D+01 0.769750 1.772414 Vib (Bot) 3 0.345041D+01 0.537871 1.238493 Vib (Bot) 4 0.292351D+01 0.465904 1.072785 Vib (Bot) 5 0.140739D+01 0.148414 0.341737 Vib (Bot) 6 0.125058D+01 0.097110 0.223605 Vib (Bot) 7 0.100750D+01 0.003244 0.007469 Vib (Bot) 8 0.837077D+00 -0.077235 -0.177839 Vib (Bot) 9 0.703004D+00 -0.153042 -0.352393 Vib (Bot) 10 0.626007D+00 -0.203421 -0.468394 Vib (Bot) 11 0.578144D+00 -0.237964 -0.547932 Vib (Bot) 12 0.436030D+00 -0.360483 -0.830044 Vib (Bot) 13 0.422779D+00 -0.373887 -0.860906 Vib (Bot) 14 0.422124D+00 -0.374560 -0.862456 Vib (Bot) 15 0.392671D+00 -0.405971 -0.934782 Vib (Bot) 16 0.344699D+00 -0.462560 -1.065083 Vib (Bot) 17 0.304790D+00 -0.516000 -1.188134 Vib (Bot) 18 0.238856D+00 -0.621863 -1.431892 Vib (V=0) 0.531721D+05 4.725683 10.881288 Vib (V=0) 1 0.836880D+01 0.922663 2.124510 Vib (V=0) 2 0.640625D+01 0.806604 1.857274 Vib (V=0) 3 0.398645D+01 0.600586 1.382901 Vib (V=0) 4 0.346596D+01 0.539823 1.242989 Vib (V=0) 5 0.199357D+01 0.299631 0.689926 Vib (V=0) 6 0.184683D+01 0.266426 0.613469 Vib (V=0) 7 0.162474D+01 0.210785 0.485351 Vib (V=0) 8 0.147504D+01 0.168803 0.388683 Vib (V=0) 9 0.136268D+01 0.134393 0.309452 Vib (V=0) 10 0.130118D+01 0.114336 0.263269 Vib (V=0) 11 0.126436D+01 0.101872 0.234568 Vib (V=0) 12 0.116342D+01 0.065735 0.151362 Vib (V=0) 13 0.115478D+01 0.062501 0.143913 Vib (V=0) 14 0.115436D+01 0.062342 0.143547 Vib (V=0) 15 0.113576D+01 0.055287 0.127302 Vib (V=0) 16 0.110730D+01 0.044267 0.101928 Vib (V=0) 17 0.108557D+01 0.035659 0.082109 Vib (V=0) 18 0.105412D+01 0.022891 0.052709 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.273844D+07 6.437503 14.822899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008570 0.000004194 0.000002117 2 6 0.000001110 -0.000000168 -0.000006358 3 6 -0.000003065 -0.000003684 0.000006617 4 6 0.000002857 0.000003033 -0.000001328 5 6 -0.000001792 -0.000002573 -0.000001101 6 6 -0.000001818 -0.000002319 0.000002273 7 6 -0.000000183 0.000001046 0.000000573 8 6 -0.000000939 -0.000000605 -0.000002294 9 1 -0.000001331 0.000002009 -0.000000191 10 1 -0.000000526 -0.000000730 0.000000534 11 1 -0.000000980 -0.000001143 0.000001408 12 1 0.000000018 -0.000002114 0.000001988 13 1 -0.000001515 -0.000004869 0.000000159 14 8 0.000001073 0.000003394 0.000001996 15 6 -0.000006426 -0.000006014 -0.000002524 16 6 0.000001252 0.000002728 0.000001609 17 6 -0.000002065 0.000002552 -0.000000580 18 6 0.000000566 0.000000061 -0.000001669 19 6 0.000002084 0.000001900 -0.000000592 20 6 0.000000867 0.000004084 -0.000000247 21 1 0.000001818 -0.000000166 -0.000001748 22 1 0.000001847 0.000001977 -0.000002179 23 1 0.000000387 0.000002452 -0.000001131 24 1 -0.000000677 0.000000961 0.000000407 25 1 -0.000001235 -0.000000453 0.000000662 26 8 -0.000001466 -0.000000807 0.000000211 27 1 0.000002945 -0.000004095 0.000001531 28 1 -0.000001375 -0.000000649 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008570 RMS 0.000002479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005413 RMS 0.000001112 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 --- 0.00150 0.00211 0.00350 0.00861 0.01571 Eigenvalues --- 0.01586 0.01715 0.01742 0.01754 0.01816 Eigenvalues --- 0.02075 0.02242 0.02360 0.02407 0.02507 Eigenvalues --- 0.02526 0.02687 0.02715 0.02761 0.02780 Eigenvalues --- 0.02815 0.02821 0.03620 0.05281 0.07008 Eigenvalues --- 0.08051 0.11038 0.11061 0.11512 0.11611 Eigenvalues --- 0.12087 0.12091 0.12521 0.12560 0.13000 Eigenvalues --- 0.13016 0.15540 0.17467 0.17991 0.18477 Eigenvalues --- 0.18990 0.19244 0.19274 0.19521 0.19673 Eigenvalues --- 0.19930 0.20517 0.21008 0.26063 0.28916 Eigenvalues --- 0.29033 0.30628 0.31053 0.33998 0.34753 Eigenvalues --- 0.35657 0.35932 0.36004 0.36022 0.36058 Eigenvalues --- 0.36215 0.36238 0.36483 0.36733 0.37466 Eigenvalues --- 0.39045 0.42024 0.42128 0.42268 0.43641 Eigenvalues --- 0.46858 0.47256 0.47268 0.47485 0.50113 Eigenvalues --- 0.51362 0.51413 0.84478 Angle between quadratic step and forces= 72.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021624 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93369 0.00000 0.00000 -0.00001 -0.00001 2.93368 R2 2.85579 0.00001 0.00000 0.00002 0.00002 2.85581 R3 2.71136 0.00000 0.00000 -0.00001 -0.00001 2.71135 R4 2.08498 0.00000 0.00000 0.00000 0.00000 2.08497 R5 2.82856 0.00000 0.00000 0.00000 0.00000 2.82855 R6 2.30293 0.00000 0.00000 0.00000 0.00000 2.30293 R7 2.65325 0.00000 0.00000 0.00001 0.00001 2.65325 R8 2.65504 0.00000 0.00000 -0.00001 -0.00001 2.65503 R9 2.63516 0.00000 0.00000 0.00000 0.00000 2.63516 R10 2.04819 0.00000 0.00000 0.00000 0.00000 2.04819 R11 2.63822 0.00000 0.00000 0.00001 0.00001 2.63823 R12 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R13 2.64244 0.00000 0.00000 0.00000 0.00000 2.64244 R14 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R15 2.62839 0.00000 0.00000 0.00000 0.00000 2.62839 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.05055 0.00000 0.00000 0.00000 0.00000 2.05055 R18 2.64239 0.00000 0.00000 -0.00001 -0.00001 2.64238 R19 2.64884 0.00000 0.00000 0.00000 0.00000 2.64884 R20 2.63857 0.00000 0.00000 0.00001 0.00001 2.63858 R21 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R22 2.63615 0.00000 0.00000 0.00000 0.00000 2.63615 R23 2.05368 0.00000 0.00000 0.00000 0.00000 2.05368 R24 2.64129 0.00000 0.00000 0.00001 0.00001 2.64129 R25 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R26 2.63288 0.00000 0.00000 0.00000 0.00000 2.63288 R27 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R28 2.05151 0.00000 0.00000 -0.00001 -0.00001 2.05151 R29 1.83503 0.00000 0.00000 0.00000 0.00000 1.83503 A1 1.97625 0.00000 0.00000 0.00001 0.00001 1.97625 A2 1.83875 0.00000 0.00000 -0.00002 -0.00002 1.83873 A3 1.86884 0.00000 0.00000 0.00001 0.00001 1.86885 A4 1.96014 0.00000 0.00000 0.00001 0.00001 1.96015 A5 1.89641 0.00000 0.00000 -0.00001 -0.00001 1.89640 A6 1.92086 0.00000 0.00000 0.00001 0.00001 1.92087 A7 2.06532 0.00000 0.00000 -0.00001 -0.00001 2.06532 A8 2.10175 0.00000 0.00000 0.00002 0.00002 2.10177 A9 2.11566 0.00000 0.00000 -0.00001 -0.00001 2.11565 A10 2.15120 0.00000 0.00000 -0.00002 -0.00002 2.15118 A11 2.05153 0.00000 0.00000 0.00001 0.00001 2.05154 A12 2.08025 0.00000 0.00000 0.00001 0.00001 2.08026 A13 2.09747 0.00000 0.00000 -0.00001 -0.00001 2.09746 A14 2.09314 0.00000 0.00000 -0.00001 -0.00001 2.09312 A15 2.09194 0.00000 0.00000 0.00002 0.00002 2.09196 A16 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A17 2.08985 0.00000 0.00000 0.00001 0.00001 2.08986 A18 2.09561 0.00000 0.00000 -0.00001 -0.00001 2.09560 A19 2.09409 0.00000 0.00000 0.00001 0.00001 2.09410 A20 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A21 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A22 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A23 2.09606 0.00000 0.00000 0.00000 0.00000 2.09605 A24 2.09370 0.00000 0.00000 0.00001 0.00001 2.09371 A25 2.10339 0.00000 0.00000 -0.00001 -0.00001 2.10338 A26 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 A27 2.11558 0.00000 0.00000 0.00001 0.00001 2.11558 A28 2.10311 0.00000 0.00000 0.00000 0.00000 2.10311 A29 2.10104 0.00000 0.00000 -0.00001 -0.00001 2.10103 A30 2.07892 0.00000 0.00000 0.00001 0.00001 2.07893 A31 2.10527 0.00000 0.00000 0.00000 0.00000 2.10527 A32 2.08713 0.00000 0.00000 0.00001 0.00001 2.08714 A33 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A34 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A35 2.09211 0.00000 0.00000 0.00000 0.00000 2.09210 A36 2.09802 0.00000 0.00000 0.00001 0.00001 2.09802 A37 2.09087 0.00000 0.00000 0.00000 0.00000 2.09087 A38 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A39 2.09602 0.00000 0.00000 0.00000 0.00000 2.09602 A40 2.09774 0.00000 0.00000 0.00000 0.00000 2.09775 A41 2.09487 0.00000 0.00000 0.00000 0.00000 2.09486 A42 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A43 2.10050 0.00000 0.00000 -0.00001 -0.00001 2.10050 A44 2.08079 0.00000 0.00000 0.00000 0.00000 2.08078 A45 2.10190 0.00000 0.00000 0.00001 0.00001 2.10191 A46 1.86312 0.00000 0.00000 -0.00001 -0.00001 1.86311 D1 3.01176 0.00000 0.00000 -0.00031 -0.00031 3.01145 D2 -0.09777 0.00000 0.00000 -0.00033 -0.00033 -0.09810 D3 -1.12280 0.00000 0.00000 -0.00031 -0.00031 -1.12311 D4 2.05086 0.00000 0.00000 -0.00033 -0.00033 2.05053 D5 0.92194 0.00000 0.00000 -0.00031 -0.00031 0.92164 D6 -2.18759 0.00000 0.00000 -0.00032 -0.00032 -2.18791 D7 -1.89315 0.00000 0.00000 -0.00005 -0.00005 -1.89320 D8 1.26450 0.00000 0.00000 -0.00003 -0.00003 1.26446 D9 2.30997 0.00000 0.00000 -0.00003 -0.00003 2.30994 D10 -0.81557 0.00000 0.00000 -0.00001 -0.00001 -0.81558 D11 0.18082 0.00000 0.00000 -0.00004 -0.00004 0.18078 D12 -2.94472 0.00000 0.00000 -0.00002 -0.00002 -2.94475 D13 -2.95185 0.00000 0.00000 -0.00043 -0.00043 -2.95227 D14 -0.79297 0.00000 0.00000 -0.00043 -0.00043 -0.79340 D15 1.32222 0.00000 0.00000 -0.00043 -0.00043 1.32179 D16 0.08720 0.00000 0.00000 0.00038 0.00038 0.08758 D17 -3.03236 0.00000 0.00000 0.00030 0.00030 -3.03206 D18 -3.08673 0.00000 0.00000 0.00040 0.00040 -3.08633 D19 0.07691 0.00000 0.00000 0.00032 0.00032 0.07722 D20 -3.11474 0.00000 0.00000 -0.00009 -0.00009 -3.11484 D21 0.06532 0.00000 0.00000 -0.00013 -0.00013 0.06519 D22 0.00446 0.00000 0.00000 -0.00001 -0.00001 0.00445 D23 -3.09866 0.00000 0.00000 -0.00004 -0.00004 -3.09870 D24 3.11477 0.00000 0.00000 0.00006 0.00006 3.11483 D25 -0.02233 0.00000 0.00000 0.00004 0.00004 -0.02229 D26 -0.00571 0.00000 0.00000 -0.00002 -0.00002 -0.00573 D27 3.14038 0.00000 0.00000 -0.00004 -0.00004 3.14034 D28 0.00090 0.00000 0.00000 0.00003 0.00003 0.00092 D29 -3.13573 0.00000 0.00000 0.00003 0.00003 -3.13570 D30 3.10405 0.00000 0.00000 0.00006 0.00006 3.10411 D31 -0.03259 0.00000 0.00000 0.00007 0.00007 -0.03252 D32 -0.00510 0.00000 0.00000 -0.00001 -0.00001 -0.00511 D33 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D34 3.13152 0.00000 0.00000 -0.00002 -0.00002 3.13150 D35 -0.00677 0.00000 0.00000 -0.00001 -0.00001 -0.00678 D36 0.00386 0.00000 0.00000 -0.00002 -0.00002 0.00384 D37 -3.13903 0.00000 0.00000 -0.00002 -0.00002 -3.13905 D38 -3.14103 0.00000 0.00000 -0.00003 -0.00003 -3.14106 D39 -0.00074 0.00000 0.00000 -0.00004 -0.00004 -0.00078 D40 0.00157 0.00000 0.00000 0.00004 0.00004 0.00160 D41 3.13853 0.00000 0.00000 0.00005 0.00005 3.13858 D42 -3.13873 0.00000 0.00000 0.00004 0.00004 -3.13869 D43 -0.00176 0.00000 0.00000 0.00006 0.00006 -0.00170 D44 -3.12979 0.00000 0.00000 0.00002 0.00002 -3.12976 D45 0.01100 0.00000 0.00000 0.00001 0.00001 0.01101 D46 -0.00404 0.00000 0.00000 0.00001 0.00001 -0.00404 D47 3.13674 0.00000 0.00000 0.00000 0.00000 3.13674 D48 3.12518 0.00000 0.00000 -0.00002 -0.00002 3.12516 D49 -0.01559 0.00000 0.00000 0.00000 0.00000 -0.01559 D50 -0.00058 0.00000 0.00000 0.00000 0.00000 -0.00058 D51 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D52 0.00546 0.00000 0.00000 0.00000 0.00000 0.00545 D53 3.14033 0.00000 0.00000 0.00000 0.00000 3.14032 D54 -3.13533 0.00000 0.00000 0.00000 0.00000 -3.13532 D55 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D56 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D57 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D58 -3.13706 0.00000 0.00000 0.00000 0.00000 -3.13706 D59 0.00306 0.00000 0.00000 0.00000 0.00000 0.00305 D60 -0.00239 0.00000 0.00000 0.00001 0.00001 -0.00238 D61 -3.13792 0.00000 0.00000 0.00000 0.00000 -3.13793 D62 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D63 0.00515 0.00000 0.00000 0.00000 0.00000 0.00514 D64 0.00379 0.00000 0.00000 0.00000 0.00000 0.00379 D65 -3.13864 0.00000 0.00000 -0.00002 -0.00002 -3.13866 D66 3.13934 0.00000 0.00000 0.00001 0.00001 3.13935 D67 -0.00309 0.00000 0.00000 -0.00001 -0.00001 -0.00309 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001418 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.596883D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5112 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4348 -DE/DX = 0.0 ! ! R4 R(1,28) 1.1033 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4968 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2187 -DE/DX = 0.0 ! ! R7 R(3,4) 1.404 -DE/DX = 0.0 ! ! R8 R(3,8) 1.405 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0839 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3983 -DE/DX = 0.0 ! ! R14 R(6,11) 1.087 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0851 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3983 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3963 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0882 -DE/DX = 0.0 ! ! R22 R(17,18) 1.395 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0868 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3977 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0868 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0868 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0856 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.2305 -DE/DX = 0.0 ! ! A2 A(2,1,26) 105.3527 -DE/DX = 0.0 ! ! A3 A(2,1,28) 107.0766 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.308 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.6564 -DE/DX = 0.0 ! ! A6 A(26,1,28) 110.0574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3343 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.4213 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.2182 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.2545 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.5439 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.1898 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1761 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9278 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8595 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1902 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.7395 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.0697 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9828 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9948 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0222 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9446 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0951 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9602 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5153 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2706 -DE/DX = 0.0 ! ! A27 A(7,8,9) 121.2136 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.4994 -DE/DX = 0.0 ! ! A29 A(1,15,20) 120.3809 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.1134 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.6231 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.5838 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.7931 -DE/DX = 0.0 ! ! A34 A(16,17,18) 119.9225 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.8688 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.2075 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.7982 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.1086 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.0932 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.1919 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.027 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.7802 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.35 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.2203 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.4297 -DE/DX = 0.0 ! ! A46 A(1,26,27) 106.7488 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 172.561 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -5.6021 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -64.3316 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) 117.5054 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 52.8234 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -125.3396 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -108.4694 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 72.4503 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) 132.3516 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) -46.7286 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 10.36 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -168.7202 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -169.1283 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -45.4337 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 75.7576 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 4.9959 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -173.7412 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -176.8564 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 4.4066 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -178.4615 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) 3.7426 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.2558 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) -177.5401 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 178.4633 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -1.2794 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.3269 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9303 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.0515 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.6644 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) 177.8488 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) -1.867 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.292 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.8972 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.4229 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.3879 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.2213 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.8531 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) -179.9679 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.0423 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0897 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 179.8248 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.836 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) -0.1009 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -179.3235 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 0.6302 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.2317 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.722 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 179.0596 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.893 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) -0.0333 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.9859 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.3126 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9276 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.641 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) -0.026 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -0.1266 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.7887 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7402 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1751 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1368 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) -179.7898 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.948 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) 0.2949 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) 0.2172 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) -179.8308 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) 179.8711 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:36:55 2017.