Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe /tmp/webmo-5066/134085/Gau-14369.inp -scrdir=/tmp/webmo-5066/134085/ Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14370. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 5-Apr-2013 ****************************************** %NProcShared=2 Will use up to 2 processors via shared memory. ----------------------------------------- #N HF/6-31G(d) OPT FREQ Geom=Connectivity ----------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Benzion 1 redo -------------- Charge = 0 Multiplicity = 1 Symbolic 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 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 14 B18 13 A17 1 D16 0 H 19 B19 14 A18 13 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 14 D20 0 H 15 B23 14 A22 13 D21 0 O 13 B24 1 A23 2 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 1.51344 B2 1.40177 B3 1.39597 B4 1.39676 B5 1.39646 B6 1.39959 B7 1.10248 B8 1.10321 B9 1.10392 B10 1.10413 B11 1.10274 B12 1.53325 B13 1.36057 B14 1.39989 B15 1.39548 B16 1.39442 B17 1.39644 B18 1.40157 B19 1.10458 B20 1.10271 B21 1.10389 B22 1.1027 B23 1.09785 B24 1.21224 B25 1.41381 B26 0.94189 B27 1.11551 A1 121.62858 A2 120.96941 A3 120.00436 A4 119.54467 A5 119.9161 A6 119.91051 A7 119.95898 A8 120.13406 A9 120.02982 A10 120.38244 A11 111.17022 A12 123.19729 A13 121.68563 A14 120.39318 A15 120.27354 A16 119.55632 A17 119.04593 A18 121.89348 A19 119.59186 A20 120.08055 A21 119.84471 A22 123.13174 A23 115.17712 A24 108.9991 A25 106.42225 A26 111.54909 D1 -179.48029 D2 -1.29556 D3 -0.44925 D4 178.04496 D5 -0.14393 D6 -179.38595 D7 179.89111 D8 178.73479 D9 0.44914 D10 114.26846 D11 -59.75693 D12 0.49353 D13 -179.9209 D14 -0.04998 D15 -0.14571 D16 -179.32263 D17 0.41592 D18 -179.74961 D19 -179.96567 D20 179.83349 D21 -0.10976 D22 120.36873 D23 -125.18283 D24 -121.68854 D25 -9.6794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5134 estimate D2E/DX2 ! ! R2 R(1,13) 1.5333 estimate D2E/DX2 ! ! R3 R(1,26) 1.4138 estimate D2E/DX2 ! ! R4 R(1,28) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.4018 estimate D2E/DX2 ! ! R6 R(2,7) 1.3996 estimate D2E/DX2 ! ! R7 R(3,4) 1.396 estimate D2E/DX2 ! ! R8 R(3,12) 1.1027 estimate D2E/DX2 ! ! R9 R(4,5) 1.3968 estimate D2E/DX2 ! ! R10 R(4,11) 1.1041 estimate D2E/DX2 ! ! R11 R(5,6) 1.3965 estimate D2E/DX2 ! ! R12 R(5,10) 1.1039 estimate D2E/DX2 ! ! R13 R(6,7) 1.3966 estimate D2E/DX2 ! ! R14 R(6,9) 1.1032 estimate D2E/DX2 ! ! R15 R(7,8) 1.1025 estimate D2E/DX2 ! ! R16 R(13,14) 1.3606 estimate D2E/DX2 ! ! R17 R(13,25) 1.2122 estimate D2E/DX2 ! ! R18 R(14,15) 1.3999 estimate D2E/DX2 ! ! R19 R(14,19) 1.4016 estimate D2E/DX2 ! ! R20 R(15,16) 1.3955 estimate D2E/DX2 ! ! R21 R(15,24) 1.0979 estimate D2E/DX2 ! ! R22 R(16,17) 1.3944 estimate D2E/DX2 ! ! R23 R(16,23) 1.1027 estimate D2E/DX2 ! ! R24 R(17,18) 1.3964 estimate D2E/DX2 ! ! R25 R(17,22) 1.1039 estimate D2E/DX2 ! ! R26 R(18,19) 1.397 estimate D2E/DX2 ! ! R27 R(18,21) 1.1027 estimate D2E/DX2 ! ! R28 R(19,20) 1.1046 estimate D2E/DX2 ! ! R29 R(26,27) 0.9419 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.1702 estimate D2E/DX2 ! ! A2 A(2,1,26) 108.9991 estimate D2E/DX2 ! ! A3 A(2,1,28) 111.5491 estimate D2E/DX2 ! ! A4 A(13,1,26) 109.3039 estimate D2E/DX2 ! ! A5 A(13,1,28) 110.5917 estimate D2E/DX2 ! ! A6 A(26,1,28) 105.0154 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6286 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.9161 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.4273 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.9694 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.3824 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.6481 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0044 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0298 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9658 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5447 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1341 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.3204 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1652 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.959 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.8747 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.8456 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.9105 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.2438 estimate D2E/DX2 ! ! A25 A(1,13,14) 123.1973 estimate D2E/DX2 ! ! A26 A(1,13,25) 115.1771 estimate D2E/DX2 ! ! A27 A(14,13,25) 121.6255 estimate D2E/DX2 ! ! A28 A(13,14,15) 121.6856 estimate D2E/DX2 ! ! A29 A(13,14,19) 119.0459 estimate D2E/DX2 ! ! A30 A(15,14,19) 119.2682 estimate D2E/DX2 ! ! A31 A(14,15,16) 120.3932 estimate D2E/DX2 ! ! A32 A(14,15,24) 123.1317 estimate D2E/DX2 ! ! A33 A(16,15,24) 116.4748 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.2735 estimate D2E/DX2 ! ! A35 A(15,16,23) 119.8447 estimate D2E/DX2 ! ! A36 A(17,16,23) 119.8816 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.5563 estimate D2E/DX2 ! ! A38 A(16,17,22) 120.0806 estimate D2E/DX2 ! ! A39 A(18,17,22) 120.3629 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.3989 estimate D2E/DX2 ! ! A41 A(17,18,21) 119.5919 estimate D2E/DX2 ! ! A42 A(19,18,21) 120.0088 estimate D2E/DX2 ! ! A43 A(14,19,18) 120.1071 estimate D2E/DX2 ! ! A44 A(14,19,20) 121.8935 estimate D2E/DX2 ! ! A45 A(18,19,20) 117.9993 estimate D2E/DX2 ! ! A46 A(1,26,27) 106.4223 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 114.2685 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -67.6866 estimate D2E/DX2 ! ! D3 D(26,1,2,3) -125.1828 estimate D2E/DX2 ! ! D4 D(26,1,2,7) 52.8621 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -9.6794 estimate D2E/DX2 ! ! D6 D(28,1,2,7) 168.3656 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -59.7569 estimate D2E/DX2 ! ! D8 D(2,1,13,25) 120.3687 estimate D2E/DX2 ! ! D9 D(26,1,13,14) 179.8743 estimate D2E/DX2 ! ! D10 D(26,1,13,25) 0.0 estimate D2E/DX2 ! ! D11 D(28,1,13,14) 64.7333 estimate D2E/DX2 ! ! D12 D(28,1,13,25) -115.141 estimate D2E/DX2 ! ! D13 D(2,1,26,27) -121.6885 estimate D2E/DX2 ! ! D14 D(13,1,26,27) 0.0 estimate D2E/DX2 ! ! D15 D(28,1,26,27) 118.6714 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -179.4803 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 0.4491 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 2.4466 estimate D2E/DX2 ! ! D19 D(7,2,3,12) -177.624 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 179.9944 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -0.1439 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -1.8985 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 177.9632 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -1.2956 estimate D2E/DX2 ! ! D25 D(2,3,4,11) 178.7348 estimate D2E/DX2 ! ! D26 D(12,3,4,5) 178.7738 estimate D2E/DX2 ! ! D27 D(12,3,4,11) -1.1958 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.4492 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 179.8911 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 179.5204 estimate D2E/DX2 ! ! D31 D(11,4,5,10) -0.1392 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.9895 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.386 estimate D2E/DX2 ! ! D34 D(10,5,6,7) -179.3515 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.273 estimate D2E/DX2 ! ! D36 D(5,6,7,2) 0.2036 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -179.659 estimate D2E/DX2 ! ! D38 D(9,6,7,2) -179.4213 estimate D2E/DX2 ! ! D39 D(9,6,7,8) 0.7161 estimate D2E/DX2 ! ! D40 D(1,13,14,15) 0.4935 estimate D2E/DX2 ! ! D41 D(1,13,14,19) -179.3226 estimate D2E/DX2 ! ! D42 D(25,13,14,15) -179.64 estimate D2E/DX2 ! ! D43 D(25,13,14,19) 0.5438 estimate D2E/DX2 ! ! D44 D(13,14,15,16) -179.9209 estimate D2E/DX2 ! ! D45 D(13,14,15,24) -0.1098 estimate D2E/DX2 ! ! D46 D(19,14,15,16) -0.1051 estimate D2E/DX2 ! ! D47 D(19,14,15,24) 179.706 estimate D2E/DX2 ! ! D48 D(13,14,19,18) -179.7222 estimate D2E/DX2 ! ! D49 D(13,14,19,20) 0.4159 estimate D2E/DX2 ! ! D50 D(15,14,19,18) 0.4571 estimate D2E/DX2 ! ! D51 D(15,14,19,20) -179.4047 estimate D2E/DX2 ! ! D52 D(14,15,16,17) -0.05 estimate D2E/DX2 ! ! D53 D(14,15,16,23) 179.8335 estimate D2E/DX2 ! ! D54 D(24,15,16,17) -179.8733 estimate D2E/DX2 ! ! D55 D(24,15,16,23) 0.0102 estimate D2E/DX2 ! ! D56 D(15,16,17,18) -0.1457 estimate D2E/DX2 ! ! D57 D(15,16,17,22) -179.9657 estimate D2E/DX2 ! ! D58 D(23,16,17,18) 179.9709 estimate D2E/DX2 ! ! D59 D(23,16,17,22) 0.1509 estimate D2E/DX2 ! ! D60 D(16,17,18,19) 0.5001 estimate D2E/DX2 ! ! D61 D(16,17,18,21) -179.7496 estimate D2E/DX2 ! ! D62 D(22,17,18,19) -179.6805 estimate D2E/DX2 ! ! D63 D(22,17,18,21) 0.0698 estimate D2E/DX2 ! ! D64 D(17,18,19,14) -0.6589 estimate D2E/DX2 ! ! D65 D(17,18,19,20) 179.2083 estimate D2E/DX2 ! ! D66 D(21,18,19,14) 179.5919 estimate D2E/DX2 ! ! D67 D(21,18,19,20) -0.5409 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 152 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.513445 3 6 0 1.193559 0.000000 2.248548 4 6 0 1.177525 -0.010857 3.644386 5 6 0 -0.039798 0.005413 4.329067 6 6 0 -1.235044 0.042041 3.607860 7 6 0 -1.212399 0.041385 2.211465 8 1 0 -2.164864 0.076300 1.657340 9 1 0 -2.200160 0.065319 4.141783 10 1 0 -0.055009 -0.004941 5.432833 11 1 0 2.126893 -0.031800 4.207747 12 1 0 2.167304 0.007457 1.731056 13 6 0 -0.587656 -1.303427 -0.553719 14 6 0 -0.061651 -2.529752 -0.288014 15 6 0 1.063518 -2.685667 0.530149 16 6 0 1.581650 -3.956396 0.783447 17 6 0 0.982156 -5.084304 0.224139 18 6 0 -0.142905 -4.934501 -0.589399 19 6 0 -0.661179 -3.664100 -0.852126 20 1 0 -1.544258 -3.590513 -1.511563 21 1 0 -0.619932 -5.826399 -1.028642 22 1 0 1.394338 -6.088043 0.427088 23 1 0 2.469986 -4.068523 1.427055 24 1 0 1.585286 -1.841761 1.000111 25 8 0 -1.565886 -1.170190 -1.257171 26 8 0 -0.770241 1.092582 -0.460270 27 1 0 -1.454621 0.729129 -0.995698 28 1 0 1.022767 0.174446 -0.409724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513445 0.000000 3 C 2.545693 1.401770 0.000000 4 C 3.829913 2.434665 1.395972 0.000000 5 C 4.329253 2.815908 2.418627 1.396756 0.000000 6 C 3.813628 2.431805 2.783453 2.413425 1.396457 7 C 2.522340 1.399591 2.406599 2.787064 2.420852 8 H 2.727496 2.170982 3.410917 3.889411 3.414536 9 H 4.690345 3.428284 3.886635 3.414962 2.169292 10 H 5.433114 3.919777 3.420324 2.172031 1.103920 11 H 4.714850 3.432775 2.170387 1.104134 2.170404 12 H 2.773773 2.178214 1.102739 2.154259 3.408954 13 C 1.533253 2.513449 3.567121 4.733993 5.084762 14 C 2.546841 3.106236 3.795965 4.831580 5.267350 15 C 2.936824 3.051352 3.191021 4.106833 4.784454 16 C 4.332260 4.322913 4.236768 4.890354 5.558457 17 C 5.183147 5.336392 5.476593 6.121774 6.618160 18 C 4.971631 5.365787 5.847168 6.626518 6.971706 19 C 3.819543 4.411203 5.145859 6.078292 6.379357 20 H 4.190625 4.942386 5.875871 6.841480 7.021897 21 H 5.948895 6.386975 6.926446 7.673889 7.940506 22 H 6.260260 6.339449 6.357853 6.879695 7.376476 23 H 4.968923 4.760376 4.342464 4.801215 5.596217 24 H 2.627820 2.483693 2.259232 3.242016 4.139432 25 O 2.324183 3.390820 4.612370 5.735471 5.909064 26 O 1.413809 2.383812 3.519651 4.675422 4.965202 27 H 1.907607 2.990543 4.250838 5.385736 5.556852 28 H 1.115508 2.185192 2.669459 4.061292 4.859398 6 7 8 9 10 6 C 0.000000 7 C 1.396579 0.000000 8 H 2.161080 1.102481 0.000000 9 H 1.103206 2.168496 2.484718 0.000000 10 H 2.173756 3.423289 4.325787 2.504679 0.000000 11 H 3.415836 3.891191 4.993539 4.328645 2.502450 12 H 3.885816 3.413845 4.333342 4.988957 4.317636 13 C 4.421327 3.137685 3.046312 5.149890 6.148868 14 C 4.813399 3.765948 3.872908 5.561539 6.253224 15 C 4.711272 3.929813 4.395620 5.591370 5.698570 16 C 5.647882 5.082145 5.573392 6.461787 6.317391 17 C 6.530310 5.919309 6.212055 7.210665 7.348886 18 C 6.601191 5.809311 5.851861 7.184329 7.783030 19 C 5.827201 4.839427 4.748587 6.419981 7.297780 20 H 6.284866 5.211693 4.885961 6.764291 7.956055 21 H 7.504273 6.729057 6.666572 7.996422 8.715456 22 H 7.389783 6.895576 7.223611 8.036370 8.010132 23 H 5.948100 5.573742 6.222092 6.802107 6.239756 24 H 4.278239 3.583387 4.263161 5.276046 5.070848 25 O 5.024688 3.691112 3.225971 5.574719 6.956774 26 O 4.227217 2.904941 2.731680 4.927355 6.036951 27 H 4.659726 3.289005 2.822984 5.233562 6.619953 28 H 4.610447 3.447361 3.800445 5.578116 5.943842 11 12 13 14 15 11 H 0.000000 12 H 2.477331 0.000000 13 C 5.626488 3.811616 0.000000 14 C 5.589397 3.934757 1.360571 0.000000 15 C 4.658165 3.148561 2.410754 1.399895 0.000000 16 C 5.236942 4.117412 3.678607 2.425651 1.395483 17 C 6.535085 5.440717 4.167062 2.806701 2.419446 18 C 7.225030 5.928282 3.658384 2.424923 2.786772 19 C 6.824167 5.305985 2.380595 1.401571 2.417146 20 H 7.671524 6.102102 2.657689 2.195542 3.433340 21 H 8.279021 7.029829 4.547953 3.424630 3.889477 22 H 7.176914 6.281157 5.270942 3.910589 3.419975 23 H 4.913765 4.098493 4.573664 3.423225 2.166769 24 H 3.722663 2.071867 2.725045 2.201136 1.097854 25 O 6.693122 4.924740 1.212242 2.247309 3.522066 26 O 5.607852 3.822117 2.404772 3.695007 4.314947 27 H 6.362553 4.590679 2.253498 3.614068 4.508887 28 H 4.752122 2.433267 2.190504 2.916070 3.010858 16 17 18 19 20 16 C 0.000000 17 C 1.394416 0.000000 18 C 2.411532 1.396441 0.000000 19 C 2.791204 2.424020 1.396979 0.000000 20 H 3.895156 3.409815 2.149530 1.104582 0.000000 21 H 3.409919 2.164914 1.102711 2.169884 2.467140 22 H 2.169331 1.103891 2.174171 3.425936 4.316407 23 H 1.102699 2.166208 3.412214 3.893895 4.997812 24 H 2.125708 3.388212 3.883069 3.434867 4.377292 25 O 4.672692 4.899703 4.079318 2.683681 2.433751 26 O 5.707048 6.457029 6.061019 4.774041 4.861655 27 H 5.859901 6.420427 5.827725 4.466612 4.351259 28 H 4.335881 5.296969 5.243321 4.214954 4.688132 21 22 23 24 25 21 H 0.000000 22 H 2.498978 0.000000 23 H 4.320668 2.497081 0.000000 24 H 4.985596 4.289024 2.433812 0.000000 25 O 4.756821 5.982051 5.647449 3.933983 0.000000 26 O 6.943914 7.552098 6.379504 4.036285 2.527497 27 H 6.608535 7.524275 6.655054 4.453512 1.920458 28 H 6.252333 6.329067 4.844687 2.523719 3.037654 26 27 28 26 O 0.000000 27 H 0.941890 0.000000 28 H 2.015045 2.605473 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 0.631638 1.375246 -0.862143 2 6 0 1.533553 0.290008 -0.315039 3 6 0 1.894705 -0.823646 -1.085951 4 6 0 2.718876 -1.822040 -0.563754 5 6 0 3.218378 -1.706743 0.735527 6 6 0 2.894935 -0.584120 1.500509 7 6 0 2.060790 0.405733 0.976272 8 1 0 1.819900 1.288394 1.591370 9 1 0 3.293951 -0.481196 2.523865 10 1 0 3.868843 -2.495858 1.151257 11 1 0 2.976654 -2.702894 -1.177560 12 1 0 1.529526 -0.927400 -2.121284 13 6 0 -0.703787 1.416809 -0.109961 14 6 0 -1.560947 0.361629 -0.054959 15 6 0 -1.270690 -0.855044 -0.683581 16 6 0 -2.170279 -1.919408 -0.611169 17 6 0 -3.367779 -1.781262 0.089761 18 6 0 -3.660179 -0.570981 0.722033 19 6 0 -2.766463 0.500051 0.646448 20 1 0 -3.043629 1.443246 1.150099 21 1 0 -4.605110 -0.462454 1.279976 22 1 0 -4.076835 -2.625485 0.145467 23 1 0 -1.933733 -2.872885 -1.112041 24 1 0 -0.348753 -1.031307 -1.253006 25 8 0 -0.953306 2.467808 0.440195 26 8 0 1.281537 2.623856 -0.730004 27 1 0 0.715640 3.164457 -0.205916 28 1 0 0.461189 1.252666 -1.957715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8116241 0.4190086 0.3230447 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1025.0027261344 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.841073630 A.U. after 16 cycles Convg = 0.3546D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.55866 -20.54589 -11.33124 -11.29747 -11.26488 Alpha occ. eigenvalues -- -11.26278 -11.26149 -11.25191 -11.25138 -11.24757 Alpha occ. eigenvalues -- -11.24458 -11.24442 -11.24327 -11.24209 -11.24098 Alpha occ. eigenvalues -- -11.23948 -1.41466 -1.35040 -1.17483 -1.15362 Alpha occ. eigenvalues -- -1.07464 -1.03836 -1.02741 -1.01374 -0.95233 Alpha occ. eigenvalues -- -0.88373 -0.84144 -0.82692 -0.80792 -0.76747 Alpha occ. eigenvalues -- -0.73555 -0.70309 -0.69182 -0.66278 -0.65636 Alpha occ. eigenvalues -- -0.63656 -0.62568 -0.61949 -0.60354 -0.59709 Alpha occ. eigenvalues -- -0.58249 -0.57495 -0.55714 -0.53341 -0.51894 Alpha occ. eigenvalues -- -0.50991 -0.50588 -0.49605 -0.49456 -0.49111 Alpha occ. eigenvalues -- -0.44310 -0.43464 -0.35558 -0.34834 -0.33543 Alpha occ. eigenvalues -- -0.32594 Alpha virt. eigenvalues -- 0.06473 0.12575 0.13672 0.13823 0.20989 Alpha virt. eigenvalues -- 0.22771 0.23614 0.26135 0.28055 0.28201 Alpha virt. eigenvalues -- 0.29684 0.30018 0.30599 0.32276 0.32893 Alpha virt. eigenvalues -- 0.33999 0.35914 0.36778 0.37817 0.40468 Alpha virt. eigenvalues -- 0.43473 0.44868 0.45587 0.46477 0.47064 Alpha virt. eigenvalues -- 0.47447 0.49786 0.51697 0.53397 0.54089 Alpha virt. eigenvalues -- 0.55267 0.63038 0.65612 0.69025 0.70864 Alpha virt. eigenvalues -- 0.72656 0.73259 0.74010 0.75443 0.76061 Alpha virt. eigenvalues -- 0.76646 0.77121 0.78677 0.80011 0.80662 Alpha virt. eigenvalues -- 0.81267 0.81687 0.82237 0.82628 0.83378 Alpha virt. eigenvalues -- 0.83731 0.83924 0.84192 0.86490 0.87063 Alpha virt. eigenvalues -- 0.88667 0.89305 0.90850 0.91808 0.94281 Alpha virt. eigenvalues -- 0.98005 0.98234 1.01908 1.03240 1.03835 Alpha virt. eigenvalues -- 1.06550 1.07291 1.07796 1.08475 1.08788 Alpha virt. eigenvalues -- 1.09493 1.10165 1.10582 1.11509 1.11799 Alpha virt. eigenvalues -- 1.12727 1.15144 1.15763 1.18219 1.18822 Alpha virt. eigenvalues -- 1.20494 1.21105 1.21776 1.23423 1.25987 Alpha virt. eigenvalues -- 1.27558 1.29087 1.30293 1.32246 1.33606 Alpha virt. eigenvalues -- 1.34806 1.36430 1.37407 1.37674 1.41546 Alpha virt. eigenvalues -- 1.41811 1.43275 1.45849 1.47921 1.48845 Alpha virt. eigenvalues -- 1.52162 1.53834 1.56884 1.59123 1.62367 Alpha virt. eigenvalues -- 1.63082 1.64435 1.67076 1.68659 1.70188 Alpha virt. eigenvalues -- 1.71331 1.71988 1.72711 1.74916 1.75591 Alpha virt. eigenvalues -- 1.76802 1.77777 1.78493 1.79725 1.82037 Alpha virt. eigenvalues -- 1.89245 1.91740 1.99420 2.01611 2.05861 Alpha virt. eigenvalues -- 2.06719 2.08250 2.09702 2.11203 2.13593 Alpha virt. eigenvalues -- 2.13990 2.15200 2.17330 2.18784 2.20578 Alpha virt. eigenvalues -- 2.21984 2.24612 2.26879 2.28591 2.29511 Alpha virt. eigenvalues -- 2.31104 2.33318 2.36945 2.37849 2.38336 Alpha virt. eigenvalues -- 2.39558 2.43569 2.44269 2.45005 2.46496 Alpha virt. eigenvalues -- 2.46809 2.47976 2.49238 2.50807 2.55383 Alpha virt. eigenvalues -- 2.58930 2.60415 2.61045 2.61700 2.63502 Alpha virt. eigenvalues -- 2.64329 2.67125 2.70648 2.73806 2.76548 Alpha virt. eigenvalues -- 2.83444 2.88076 2.90499 2.91191 2.92897 Alpha virt. eigenvalues -- 2.93983 2.94987 2.99020 2.99362 3.03134 Alpha virt. eigenvalues -- 3.05374 3.06797 3.08381 3.09719 3.10083 Alpha virt. eigenvalues -- 3.11775 3.14278 3.16286 3.21586 3.27679 Alpha virt. eigenvalues -- 3.31581 3.37654 3.40256 3.46655 3.67165 Alpha virt. eigenvalues -- 3.77123 3.80643 4.31018 4.47205 4.49544 Alpha virt. eigenvalues -- 4.51357 4.52588 4.54656 4.57337 4.61951 Alpha virt. eigenvalues -- 4.73566 4.77176 4.80009 4.82357 4.88374 Alpha virt. eigenvalues -- 5.02026 5.13747 5.18416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.868948 0.280187 -0.033564 0.003055 0.000043 0.001950 2 C 0.280187 4.982878 0.552123 -0.040222 -0.031276 -0.035232 3 C -0.033564 0.552123 4.961759 0.538176 -0.043989 -0.037280 4 C 0.003055 -0.040222 0.538176 4.898336 0.549238 -0.041930 5 C 0.000043 -0.031276 -0.043989 0.549238 4.899687 0.545368 6 C 0.001950 -0.035232 -0.037280 -0.041930 0.545368 4.904821 7 C -0.034315 0.537573 -0.036850 -0.035607 -0.042929 0.530531 8 H -0.001542 -0.031282 0.002464 0.000137 0.002239 -0.026452 9 H -0.000088 0.001885 0.000225 0.002376 -0.029408 0.380670 10 H 0.000004 0.000196 0.002473 -0.029646 0.379735 -0.028887 11 H -0.000082 0.001853 -0.029115 0.379472 -0.028481 0.002336 12 H -0.001314 -0.035436 0.378103 -0.026435 0.002239 0.000185 13 C 0.379745 -0.054574 -0.001606 -0.000105 0.000014 0.000084 14 C -0.113220 0.004417 0.000969 0.000012 0.000016 -0.000036 15 C -0.003061 -0.008379 -0.018000 -0.000703 0.000094 0.000013 16 C -0.000086 0.000145 0.000359 -0.000019 -0.000004 0.000001 17 C -0.000009 0.000000 0.000009 0.000001 0.000000 0.000000 18 C 0.000006 -0.000015 -0.000005 0.000000 0.000000 0.000000 19 C 0.006129 -0.000334 0.000008 0.000001 0.000000 -0.000003 20 H 0.000179 -0.000008 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000005 0.000001 0.000005 0.000000 0.000000 24 H -0.000306 -0.002123 0.005839 0.000441 0.000019 -0.000147 25 O -0.075352 -0.001045 -0.000027 0.000001 0.000000 0.000022 26 O 0.259204 -0.078786 0.000104 -0.000017 -0.000010 0.000576 27 H -0.039266 0.004498 -0.000077 0.000003 0.000000 0.000013 28 H 0.421980 -0.069849 0.000761 0.000330 -0.000031 0.000060 7 8 9 10 11 12 1 C -0.034315 -0.001542 -0.000088 0.000004 -0.000082 -0.001314 2 C 0.537573 -0.031282 0.001885 0.000196 0.001853 -0.035436 3 C -0.036850 0.002464 0.000225 0.002473 -0.029115 0.378103 4 C -0.035607 0.000137 0.002376 -0.029646 0.379472 -0.026435 5 C -0.042929 0.002239 -0.029408 0.379735 -0.028481 0.002239 6 C 0.530531 -0.026452 0.380670 -0.028887 0.002336 0.000185 7 C 4.920285 0.376112 -0.029008 0.002343 0.000195 0.002198 8 H 0.376112 0.452754 -0.001270 -0.000095 0.000009 -0.000102 9 H -0.029008 -0.001270 0.469367 -0.001367 -0.000099 0.000009 10 H 0.002343 -0.000095 -0.001367 0.472971 -0.001387 -0.000103 11 H 0.000195 0.000009 -0.000099 -0.001387 0.473725 -0.001353 12 H 0.002198 -0.000102 0.000009 -0.000103 -0.001353 0.477552 13 C -0.004257 0.000986 -0.000002 0.000000 0.000001 0.000041 14 C 0.001088 0.000067 0.000000 0.000000 0.000000 0.000170 15 C 0.000612 -0.000009 0.000000 0.000001 -0.000006 -0.002890 16 C 0.000000 0.000001 0.000000 0.000000 0.000001 0.000033 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 18 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000138 -0.000004 0.000000 0.000000 0.000000 0.000002 20 H -0.000003 0.000001 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 24 H -0.000084 -0.000003 0.000000 -0.000001 0.000009 0.001498 25 O 0.000896 0.000964 0.000000 0.000000 0.000000 -0.000001 26 O 0.006454 0.003280 0.000000 0.000000 0.000000 -0.000003 27 H 0.000087 0.000076 0.000000 0.000000 0.000000 0.000000 28 H 0.003791 0.000095 0.000001 0.000000 -0.000005 0.002103 13 14 15 16 17 18 1 C 0.379745 -0.113220 -0.003061 -0.000086 -0.000009 0.000006 2 C -0.054574 0.004417 -0.008379 0.000145 0.000000 -0.000015 3 C -0.001606 0.000969 -0.018000 0.000359 0.000009 -0.000005 4 C -0.000105 0.000012 -0.000703 -0.000019 0.000001 0.000000 5 C 0.000014 0.000016 0.000094 -0.000004 0.000000 0.000000 6 C 0.000084 -0.000036 0.000013 0.000001 0.000000 0.000000 7 C -0.004257 0.001088 0.000612 0.000000 0.000000 0.000001 8 H 0.000986 0.000067 -0.000009 0.000001 0.000000 0.000000 9 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 -0.000006 0.000001 0.000000 0.000000 12 H 0.000041 0.000170 -0.002890 0.000033 0.000001 0.000000 13 C 4.482633 0.300839 -0.027667 0.004298 -0.000311 0.004334 14 C 0.300839 5.094303 0.519485 -0.029465 -0.027965 -0.043426 15 C -0.027667 0.519485 4.946424 0.537475 -0.043675 -0.035877 16 C 0.004298 -0.029465 0.537475 4.922357 0.545285 -0.042570 17 C -0.000311 -0.027965 -0.043675 0.545285 4.876631 0.534893 18 C 0.004334 -0.043426 -0.035877 -0.042570 0.534893 4.955879 19 C -0.034247 0.515752 -0.044135 -0.035150 -0.041135 0.525903 20 H -0.003641 -0.020986 0.002335 0.000026 0.002184 -0.031592 21 H -0.000082 0.001628 0.000223 0.002349 -0.029816 0.381345 22 H 0.000004 0.000195 0.002499 -0.028409 0.378184 -0.028406 23 H -0.000088 0.001274 -0.027681 0.381170 -0.028449 0.002247 24 H -0.002281 -0.031824 0.367949 -0.026246 0.002542 0.000089 25 O 0.557008 -0.100979 0.003063 -0.000077 -0.000006 0.000964 26 O -0.031632 0.004573 -0.000068 -0.000001 0.000000 0.000000 27 H -0.009123 0.002516 -0.000076 0.000000 0.000000 -0.000001 28 H -0.042699 0.007034 -0.001274 -0.000036 0.000002 -0.000005 19 20 21 22 23 24 1 C 0.006129 0.000179 0.000001 0.000000 -0.000001 -0.000306 2 C -0.000334 -0.000008 0.000000 0.000000 0.000005 -0.002123 3 C 0.000008 0.000000 0.000000 0.000000 0.000001 0.005839 4 C 0.000001 0.000000 0.000000 0.000000 0.000005 0.000441 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 6 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000147 7 C -0.000138 -0.000003 0.000000 0.000000 0.000000 -0.000084 8 H -0.000004 0.000001 0.000000 0.000000 0.000000 -0.000003 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 12 H 0.000002 0.000000 0.000000 0.000000 -0.000004 0.001498 13 C -0.034247 -0.003641 -0.000082 0.000004 -0.000088 -0.002281 14 C 0.515752 -0.020986 0.001628 0.000195 0.001274 -0.031824 15 C -0.044135 0.002335 0.000223 0.002499 -0.027681 0.367949 16 C -0.035150 0.000026 0.002349 -0.028409 0.381170 -0.026246 17 C -0.041135 0.002184 -0.029816 0.378184 -0.028449 0.002542 18 C 0.525903 -0.031592 0.381345 -0.028406 0.002247 0.000089 19 C 4.904792 0.373521 -0.027034 0.002035 0.000284 0.002264 20 H 0.373521 0.412815 -0.001094 -0.000084 0.000008 -0.000074 21 H -0.027034 -0.001094 0.461701 -0.001302 -0.000098 0.000008 22 H 0.002035 -0.000084 -0.001302 0.459411 -0.001206 -0.000103 23 H 0.000284 0.000008 -0.000098 -0.001206 0.462668 -0.000956 24 H 0.002264 -0.000074 0.000008 -0.000103 -0.000956 0.445146 25 O 0.001387 0.006912 -0.000002 0.000000 0.000000 0.000027 26 O -0.000032 0.000003 0.000000 0.000000 0.000000 0.000041 27 H -0.000068 -0.000008 0.000000 0.000000 0.000000 -0.000004 28 H -0.000247 -0.000005 0.000000 0.000000 0.000000 -0.000594 25 26 27 28 1 C -0.075352 0.259204 -0.039266 0.421980 2 C -0.001045 -0.078786 0.004498 -0.069849 3 C -0.000027 0.000104 -0.000077 0.000761 4 C 0.000001 -0.000017 0.000003 0.000330 5 C 0.000000 -0.000010 0.000000 -0.000031 6 C 0.000022 0.000576 0.000013 0.000060 7 C 0.000896 0.006454 0.000087 0.003791 8 H 0.000964 0.003280 0.000076 0.000095 9 H 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000005 12 H -0.000001 -0.000003 0.000000 0.002103 13 C 0.557008 -0.031632 -0.009123 -0.042699 14 C -0.100979 0.004573 0.002516 0.007034 15 C 0.003063 -0.000068 -0.000076 -0.001274 16 C -0.000077 -0.000001 0.000000 -0.000036 17 C -0.000006 0.000000 0.000000 0.000002 18 C 0.000964 0.000000 -0.000001 -0.000005 19 C 0.001387 -0.000032 -0.000068 -0.000247 20 H 0.006912 0.000003 -0.000008 -0.000005 21 H -0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 24 H 0.000027 0.000041 -0.000004 -0.000594 25 O 8.204220 -0.022459 0.032635 0.000747 26 O -0.022459 8.405251 0.259146 -0.038614 27 H 0.032635 0.259146 0.267420 0.003786 28 H 0.000747 -0.038614 0.003786 0.513953 Mulliken atomic charges: 1 1 C 0.080775 2 C 0.022801 3 C -0.242863 4 C -0.196899 5 C -0.202565 6 C -0.196664 7 C -0.198976 8 H 0.221573 9 H 0.206712 10 H 0.203763 11 H 0.202927 12 H 0.203505 13 C 0.482326 14 C -0.086438 15 C -0.166669 16 C -0.231438 17 C -0.168366 18 C -0.223764 19 C -0.149552 20 H 0.259511 21 H 0.212173 22 H 0.217183 23 H 0.210820 24 H 0.238873 25 O -0.608899 26 O -0.767010 27 H 0.478443 28 H 0.198717 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.279492 2 C 0.022801 3 C -0.039358 4 C 0.006028 5 C 0.001198 6 C 0.010048 7 C 0.022597 13 C 0.482326 14 C -0.086438 15 C 0.072203 16 C -0.020617 17 C 0.048817 18 C -0.011591 19 C 0.109959 25 O -0.608899 26 O -0.288567 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3523.0684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9506 Y= -4.2031 Z= -0.0403 Tot= 4.6339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.7738 YY= -95.2526 ZZ= -89.1961 XY= -2.1228 XZ= 1.9680 YZ= 4.2245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9670 YY= -4.5117 ZZ= 1.5447 XY= -2.1228 XZ= 1.9680 YZ= 4.2245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.6068 YYY= -14.9263 ZZZ= -0.3895 XYY= -5.0684 XXY= -31.4769 XXZ= 32.4545 XZZ= 10.9666 YZZ= 4.7150 YYZ= -2.3044 XYZ= 5.8625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2881.6871 YYYY= -1288.6003 ZZZZ= -449.7082 XXXY= -8.7217 XXXZ= -36.0221 YYYX= 10.2914 YYYZ= 32.7266 ZZZX= 10.1734 ZZZY= 7.0281 XXYY= -659.9483 XXZZ= -553.3399 YYZZ= -299.5237 XXYZ= 2.8329 YYXZ= 23.0390 ZZXY= -18.2298 N-N= 1.025002726134D+03 E-N=-3.655097372222D+03 KE= 6.855997417793D+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 0.007788441 0.027343241 -0.010154029 2 6 0.005630300 0.007751410 0.019662560 3 6 0.003695265 0.004528405 0.001453207 4 6 0.005432948 0.000089627 0.004947147 5 6 0.000461305 -0.000030787 0.007653868 6 6 -0.005184119 -0.000819687 0.003325069 7 6 -0.008510651 -0.001176002 -0.002650123 8 1 0.017634777 -0.000382348 0.008905525 9 1 0.017251880 -0.000205814 -0.010029664 10 1 0.000136055 0.000405818 -0.020363038 11 1 -0.017249525 0.001135845 -0.010775996 12 1 -0.016742283 0.001450645 0.007692155 13 6 -0.054163690 0.097600895 -0.034893106 14 6 0.044898499 -0.091748200 0.023129183 15 6 0.018077497 -0.009640719 0.006431463 16 6 0.008017378 -0.001546200 0.004699047 17 6 0.002488696 -0.005135382 0.002765176 18 6 -0.005858504 -0.004998811 -0.005787285 19 6 -0.006342813 -0.021601230 -0.006183778 20 1 0.018823408 0.004796355 0.015300878 21 1 0.008059513 0.016634016 0.007189515 22 1 -0.007949266 0.018363541 -0.003916992 23 1 -0.015947509 0.002516523 -0.011473142 24 1 -0.014484913 -0.019125145 -0.014569108 25 8 0.003267794 -0.000957234 0.003594988 26 8 0.014232647 -0.010418052 0.010621726 27 1 -0.009244576 -0.003216440 -0.008304495 28 1 -0.014218556 -0.011614270 0.011729249 ------------------------------------------------------------------- Cartesian Forces: Max 0.097600895 RMS 0.019874787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.123165304 RMS 0.013803450 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 --- 0.00326 0.00588 0.01307 0.01473 0.01509 Eigenvalues --- 0.02085 0.02086 0.02098 0.02104 0.02114 Eigenvalues --- 0.02117 0.02126 0.02127 0.02132 0.02133 Eigenvalues --- 0.02135 0.02135 0.02138 0.02148 0.02149 Eigenvalues --- 0.02156 0.02249 0.02610 0.05568 0.06300 Eigenvalues --- 0.08519 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18296 0.19857 0.21996 Eigenvalues --- 0.21999 0.22000 0.22000 0.23465 0.23479 Eigenvalues --- 0.24985 0.25000 0.25000 0.25000 0.29125 Eigenvalues --- 0.31007 0.32024 0.33181 0.33229 0.33252 Eigenvalues --- 0.33256 0.33330 0.33381 0.33384 0.33385 Eigenvalues --- 0.33409 0.33921 0.41730 0.41811 0.41881 Eigenvalues --- 0.41889 0.43407 0.45610 0.45638 0.45909 Eigenvalues --- 0.45960 0.46190 0.46240 0.46255 0.46414 Eigenvalues --- 0.52832 0.59558 0.98905 RFO step: Lambda=-6.29944143D-02 EMin= 3.26068705D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.28432697 RMS(Int)= 0.00774146 Iteration 2 RMS(Cart)= 0.01704746 RMS(Int)= 0.00022670 Iteration 3 RMS(Cart)= 0.00006784 RMS(Int)= 0.00022436 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86000 0.00982 0.00000 0.02179 0.02179 2.88179 R2 2.89743 0.01800 0.00000 0.04205 0.04205 2.93948 R3 2.67171 -0.01401 0.00000 -0.02333 -0.02333 2.64838 R4 2.10800 -0.01916 0.00000 -0.04139 -0.04139 2.06662 R5 2.64896 -0.01270 0.00000 -0.02031 -0.02030 2.62866 R6 2.64484 -0.01206 0.00000 -0.01917 -0.01916 2.62568 R7 2.63800 -0.01222 0.00000 -0.01922 -0.01922 2.61879 R8 2.08387 -0.01838 0.00000 -0.03835 -0.03835 2.04553 R9 2.63949 -0.01345 0.00000 -0.02126 -0.02126 2.61823 R10 2.08651 -0.02035 0.00000 -0.04262 -0.04262 2.04390 R11 2.63892 -0.01290 0.00000 -0.02038 -0.02039 2.61853 R12 2.08611 -0.02037 0.00000 -0.04262 -0.04262 2.04348 R13 2.63915 -0.01304 0.00000 -0.02058 -0.02058 2.61857 R14 2.08476 -0.01995 0.00000 -0.04167 -0.04167 2.04309 R15 2.08339 -0.01972 0.00000 -0.04111 -0.04111 2.04227 R16 2.57111 0.12317 0.00000 0.17241 0.17241 2.74352 R17 2.29081 -0.00483 0.00000 -0.00380 -0.00380 2.28701 R18 2.64542 -0.00357 0.00000 -0.00519 -0.00515 2.64027 R19 2.64859 -0.00197 0.00000 -0.00286 -0.00282 2.64576 R20 2.63708 -0.01171 0.00000 -0.01819 -0.01820 2.61888 R21 2.07464 -0.02782 0.00000 -0.05726 -0.05726 2.01738 R22 2.63506 -0.01226 0.00000 -0.01949 -0.01954 2.61553 R23 2.08380 -0.01980 0.00000 -0.04130 -0.04130 2.04250 R24 2.63889 -0.01207 0.00000 -0.01952 -0.01955 2.61934 R25 2.08605 -0.02039 0.00000 -0.04266 -0.04266 2.04339 R26 2.63991 -0.01716 0.00000 -0.02731 -0.02730 2.61260 R27 2.08382 -0.01980 0.00000 -0.04131 -0.04131 2.04251 R28 2.08736 -0.02386 0.00000 -0.05003 -0.05003 2.03732 R29 1.77991 0.01268 0.00000 0.01594 0.01594 1.79585 A1 1.94029 0.02436 0.00000 0.07696 0.07669 2.01698 A2 1.90239 -0.00891 0.00000 -0.03188 -0.03085 1.87154 A3 1.94690 -0.00581 0.00000 -0.01068 -0.01123 1.93567 A4 1.90771 -0.01388 0.00000 -0.04918 -0.04848 1.85924 A5 1.93019 -0.00514 0.00000 -0.01087 -0.01151 1.91867 A6 1.83286 0.00775 0.00000 0.01982 0.01934 1.85221 A7 2.12282 0.00724 0.00000 0.01897 0.01888 2.14170 A8 2.09293 -0.00576 0.00000 -0.01544 -0.01550 2.07743 A9 2.06695 -0.00153 0.00000 -0.00413 -0.00417 2.06278 A10 2.11131 0.00093 0.00000 0.00279 0.00279 2.11411 A11 2.10107 -0.00158 0.00000 -0.00553 -0.00557 2.09550 A12 2.07080 0.00065 0.00000 0.00276 0.00272 2.07352 A13 2.09447 0.00007 0.00000 0.00009 0.00009 2.09456 A14 2.09492 -0.00052 0.00000 -0.00183 -0.00184 2.09307 A15 2.09380 0.00045 0.00000 0.00175 0.00174 2.09554 A16 2.08645 -0.00057 0.00000 -0.00191 -0.00192 2.08453 A17 2.09673 0.00044 0.00000 0.00153 0.00152 2.09826 A18 2.09999 0.00013 0.00000 0.00036 0.00036 2.10034 A19 2.09728 0.00055 0.00000 0.00142 0.00142 2.09870 A20 2.09368 0.00017 0.00000 0.00097 0.00096 2.09464 A21 2.09221 -0.00072 0.00000 -0.00236 -0.00236 2.08985 A22 2.10915 0.00054 0.00000 0.00156 0.00157 2.11072 A23 2.09283 -0.00148 0.00000 -0.00529 -0.00529 2.08754 A24 2.08120 0.00094 0.00000 0.00373 0.00372 2.08492 A25 2.15020 0.03093 0.00000 0.08180 0.08176 2.23196 A26 2.01022 -0.01505 0.00000 -0.03982 -0.03986 1.97036 A27 2.12276 -0.01588 0.00000 -0.04202 -0.04205 2.08071 A28 2.12381 0.02664 0.00000 0.07000 0.06989 2.19370 A29 2.07774 -0.01436 0.00000 -0.03843 -0.03851 2.03923 A30 2.08162 -0.01228 0.00000 -0.03163 -0.03160 2.05002 A31 2.10126 0.00474 0.00000 0.01463 0.01466 2.11592 A32 2.14905 -0.00586 0.00000 -0.02028 -0.02030 2.12875 A33 2.03287 0.00112 0.00000 0.00563 0.00561 2.03848 A34 2.09917 -0.00002 0.00000 -0.00077 -0.00082 2.09835 A35 2.09168 -0.00052 0.00000 -0.00158 -0.00156 2.09013 A36 2.09233 0.00054 0.00000 0.00235 0.00237 2.09470 A37 2.08665 0.00087 0.00000 0.00049 0.00041 2.08706 A38 2.09580 -0.00001 0.00000 0.00134 0.00137 2.09718 A39 2.10073 -0.00086 0.00000 -0.00182 -0.00178 2.09895 A40 2.10136 -0.00133 0.00000 -0.00579 -0.00582 2.09554 A41 2.08727 0.00172 0.00000 0.00682 0.00684 2.09411 A42 2.09455 -0.00039 0.00000 -0.00103 -0.00101 2.09354 A43 2.09626 0.00802 0.00000 0.02306 0.02310 2.11937 A44 2.12744 -0.01075 0.00000 -0.03655 -0.03657 2.09087 A45 2.05948 0.00273 0.00000 0.01350 0.01347 2.07295 A46 1.85742 0.00310 0.00000 0.01150 0.01150 1.86892 D1 1.99436 0.00986 0.00000 0.08064 0.08101 2.07537 D2 -1.18135 0.00786 0.00000 0.05953 0.05986 -1.12149 D3 -2.18485 0.00209 0.00000 0.04705 0.04678 -2.13807 D4 0.92262 0.00010 0.00000 0.02595 0.02564 0.94826 D5 -0.16894 0.00285 0.00000 0.04590 0.04585 -0.12308 D6 2.93853 0.00085 0.00000 0.02480 0.02471 2.96324 D7 -1.04296 -0.01000 0.00000 -0.09649 -0.09705 -1.14001 D8 2.10083 -0.00846 0.00000 -0.07973 -0.08025 2.02058 D9 3.13940 -0.00524 0.00000 -0.07333 -0.07277 3.06663 D10 0.00000 -0.00370 0.00000 -0.05657 -0.05596 -0.05596 D11 1.12981 -0.00366 0.00000 -0.06265 -0.06272 1.06709 D12 -2.00959 -0.00212 0.00000 -0.04589 -0.04592 -2.05551 D13 -2.12387 -0.00816 0.00000 -0.02658 -0.02718 -2.15105 D14 0.00000 0.00758 0.00000 0.01750 0.01812 0.01812 D15 2.07121 -0.00111 0.00000 -0.00886 -0.00888 2.06233 D16 -3.13252 -0.00170 0.00000 -0.01684 -0.01701 3.13366 D17 0.00784 -0.00040 0.00000 -0.00424 -0.00440 0.00344 D18 0.04270 0.00035 0.00000 0.00419 0.00419 0.04689 D19 -3.10012 0.00165 0.00000 0.01679 0.01680 -3.08332 D20 3.14149 0.00092 0.00000 0.01082 0.01060 -3.13109 D21 -0.00251 0.00099 0.00000 0.01146 0.01128 0.00877 D22 -0.03313 -0.00084 0.00000 -0.00915 -0.00912 -0.04225 D23 3.10604 -0.00076 0.00000 -0.00851 -0.00844 3.09760 D24 -0.02261 0.00025 0.00000 0.00241 0.00238 -0.02023 D25 3.11951 0.00071 0.00000 0.00685 0.00686 3.12637 D26 3.12019 -0.00103 0.00000 -0.00997 -0.01007 3.11012 D27 -0.02087 -0.00057 0.00000 -0.00553 -0.00559 -0.02646 D28 -0.00784 -0.00042 0.00000 -0.00425 -0.00423 -0.01207 D29 3.13969 0.00012 0.00000 0.00113 0.00116 3.14085 D30 3.13322 -0.00087 0.00000 -0.00869 -0.00872 3.12450 D31 -0.00243 -0.00034 0.00000 -0.00331 -0.00333 -0.00576 D32 0.01727 -0.00008 0.00000 -0.00069 -0.00067 0.01660 D33 -3.13088 0.00054 0.00000 0.00555 0.00554 -3.12533 D34 -3.13027 -0.00061 0.00000 -0.00608 -0.00606 -3.13634 D35 0.00477 0.00000 0.00000 0.00016 0.00015 0.00491 D36 0.00355 0.00073 0.00000 0.00756 0.00753 0.01108 D37 -3.13564 0.00066 0.00000 0.00694 0.00687 -3.12878 D38 -3.13149 0.00012 0.00000 0.00131 0.00132 -3.13017 D39 0.01250 0.00005 0.00000 0.00069 0.00066 0.01316 D40 0.00861 -0.00510 0.00000 -0.04641 -0.04661 -0.03799 D41 -3.12977 -0.00302 0.00000 -0.02635 -0.02623 3.12719 D42 -3.13531 -0.00673 0.00000 -0.06420 -0.06433 3.08355 D43 0.00949 -0.00465 0.00000 -0.04414 -0.04395 -0.03445 D44 -3.14021 0.00106 0.00000 0.01006 0.01056 -3.12965 D45 -0.00192 0.00043 0.00000 0.00380 0.00423 0.00232 D46 -0.00184 -0.00103 0.00000 -0.01005 -0.00994 -0.01178 D47 3.13646 -0.00166 0.00000 -0.01631 -0.01627 3.12019 D48 -3.13674 -0.00094 0.00000 -0.00947 -0.00874 3.13770 D49 0.00726 -0.00130 0.00000 -0.01277 -0.01212 -0.00486 D50 0.00798 0.00102 0.00000 0.00990 0.00972 0.01770 D51 -3.13120 0.00066 0.00000 0.00661 0.00634 -3.12486 D52 -0.00087 0.00023 0.00000 0.00209 0.00225 0.00137 D53 3.13869 0.00013 0.00000 0.00125 0.00127 3.13995 D54 -3.13938 0.00084 0.00000 0.00800 0.00831 -3.13107 D55 0.00018 0.00074 0.00000 0.00716 0.00733 0.00751 D56 -0.00254 0.00063 0.00000 0.00622 0.00620 0.00365 D57 -3.14099 -0.00001 0.00000 0.00006 0.00000 -3.14099 D58 3.14108 0.00074 0.00000 0.00707 0.00718 -3.13492 D59 0.00263 0.00010 0.00000 0.00091 0.00099 0.00362 D60 0.00873 -0.00068 0.00000 -0.00649 -0.00657 0.00216 D61 -3.13722 -0.00066 0.00000 -0.00627 -0.00624 3.13972 D62 -3.13602 -0.00004 0.00000 -0.00031 -0.00036 -3.13638 D63 0.00122 -0.00001 0.00000 -0.00009 -0.00003 0.00119 D64 -0.01150 -0.00019 0.00000 -0.00173 -0.00168 -0.01318 D65 3.12778 0.00013 0.00000 0.00136 0.00160 3.12938 D66 3.13447 -0.00022 0.00000 -0.00198 -0.00203 3.13244 D67 -0.00944 0.00011 0.00000 0.00112 0.00126 -0.00818 Item Value Threshold Converged? Maximum Force 0.123165 0.000450 NO RMS Force 0.013803 0.000300 NO Maximum Displacement 1.048682 0.001800 NO RMS Displacement 0.276703 0.001200 NO Predicted change in Energy=-3.524158D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033525 -0.023534 0.133990 2 6 0 0.004208 0.102015 1.653506 3 6 0 1.154348 0.279933 2.415398 4 6 0 1.088770 0.399524 3.794471 5 6 0 -0.139211 0.366675 4.435259 6 6 0 -1.295596 0.228220 3.684473 7 6 0 -1.222330 0.103814 2.306326 8 1 0 -2.132932 0.008511 1.732142 9 1 0 -2.259754 0.216614 4.173513 10 1 0 -0.194314 0.458997 5.511266 11 1 0 1.996696 0.523139 4.369111 12 1 0 2.121269 0.337781 1.932277 13 6 0 -0.508328 -1.364162 -0.439343 14 6 0 0.047358 -2.694873 -0.271527 15 6 0 1.221354 -3.006860 0.418750 16 6 0 1.675836 -4.312889 0.509978 17 6 0 0.967830 -5.340452 -0.088783 18 6 0 -0.196633 -5.054543 -0.784151 19 6 0 -0.643919 -3.749833 -0.879317 20 1 0 -1.545968 -3.549738 -1.434817 21 1 0 -0.753731 -5.851732 -1.255714 22 1 0 1.323139 -6.359160 -0.016446 23 1 0 2.588054 -4.527025 1.048708 24 1 0 1.815007 -2.256510 0.892272 25 8 0 -1.503245 -1.220130 -1.113180 26 8 0 -0.784650 0.990473 -0.382228 27 1 0 -1.444986 0.569414 -0.920539 28 1 0 1.037580 0.169232 -0.254201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524976 0.000000 3 C 2.559914 1.391027 0.000000 4 C 3.832968 2.418371 1.385801 0.000000 5 C 4.322385 2.797993 2.400137 1.385506 0.000000 6 C 3.799457 2.414590 2.759611 2.393041 1.385668 7 C 2.512456 1.389450 2.385689 2.764634 2.403039 8 H 2.692332 2.140629 3.368488 3.845186 3.377876 9 H 4.651295 3.389556 3.840712 3.374869 2.141899 10 H 5.403688 3.879325 3.381620 2.144115 1.081365 11 H 4.699909 3.394387 2.141424 1.081583 2.142651 12 H 2.779039 2.148312 1.082446 2.130172 3.372762 13 C 1.555506 2.606220 3.690133 4.856592 5.185922 14 C 2.701978 3.395614 4.158661 5.214611 5.617982 15 C 3.223702 3.559659 3.846310 4.797554 5.418876 16 C 4.608375 4.857302 4.999659 5.774026 6.371856 17 C 5.402978 5.795221 6.155846 6.931205 7.366396 18 C 5.119278 5.707241 6.365446 7.236220 7.525632 19 C 3.920590 4.655319 5.507080 6.485651 6.741297 20 H 4.170140 5.027533 6.064837 7.062859 7.195488 21 H 6.043091 6.669719 7.396969 8.244840 8.451828 22 H 6.467294 6.802581 7.072476 7.762592 8.197134 23 H 5.257733 5.335734 5.199058 5.835919 6.546374 24 H 2.955478 3.069383 3.031489 4.000587 4.822118 25 O 2.312777 3.416875 4.665174 5.781597 5.929900 26 O 1.401464 2.357088 3.477253 4.615597 4.900397 27 H 1.910396 2.990707 4.238963 5.355381 5.516405 28 H 1.093608 2.170650 2.674443 4.055539 4.838890 6 7 8 9 10 6 C 0.000000 7 C 1.385689 0.000000 8 H 2.135649 1.080724 0.000000 9 H 1.081155 2.139009 2.453504 0.000000 10 H 2.145519 3.384466 4.271177 2.472726 0.000000 11 H 3.375632 3.846173 4.926690 4.271953 2.471671 12 H 3.841505 3.372581 4.271615 4.922518 4.264479 13 C 4.490137 3.194284 3.039558 5.181195 6.231554 14 C 5.098817 4.011245 4.009568 5.792918 6.591358 15 C 5.240775 4.383016 4.697732 6.050384 6.320601 16 C 6.287169 5.579740 5.888539 7.030417 7.161092 17 C 7.097229 6.338248 6.445300 7.711384 8.145228 18 C 7.005991 6.100144 5.976244 7.524626 8.368477 19 C 6.089152 5.033237 4.812694 6.623799 7.665243 20 H 6.367322 5.239212 4.799510 6.793251 8.132957 21 H 7.852699 6.955304 6.721007 8.280667 9.269858 22 H 7.996759 7.324256 7.453135 8.581007 8.907611 23 H 6.681493 6.127422 6.582239 7.467782 7.246821 24 H 4.862728 4.098304 4.628382 5.786758 5.722452 25 O 5.015806 3.677603 3.162582 5.530431 6.958165 26 O 4.168951 2.864620 2.693079 4.850728 5.946783 27 H 4.620051 3.267876 2.797249 5.170849 6.553204 28 H 4.578247 3.415812 3.744801 5.520807 5.902723 11 12 13 14 15 11 H 0.000000 12 H 2.447047 0.000000 13 C 5.740930 3.928863 0.000000 14 C 5.974198 4.284255 1.451806 0.000000 15 C 5.354194 3.779845 2.535070 1.397170 0.000000 16 C 6.195403 4.883654 3.790353 2.425009 1.385853 17 C 7.437276 6.136565 4.255916 2.807090 2.401565 18 C 7.904261 6.467519 3.719538 2.427006 2.765984 19 C 7.264787 5.679781 2.429689 1.400077 2.390864 20 H 7.926183 6.316546 2.616183 2.150053 3.374685 21 H 8.935462 7.532528 4.567820 3.402371 3.846829 22 H 8.188579 7.020224 5.336959 3.888404 3.381963 23 H 6.072803 4.966379 4.669645 3.399256 2.139070 24 H 4.455095 2.811717 2.822653 2.161290 1.067554 25 O 6.733802 4.983873 1.210232 2.299481 3.600368 26 O 5.525351 3.771910 2.371481 3.779718 4.543598 27 H 6.310920 4.572787 2.201725 3.647447 4.657552 28 H 4.734994 2.446114 2.185270 3.030501 3.251798 16 17 18 19 20 16 C 0.000000 17 C 1.384078 0.000000 18 C 2.393943 1.386094 0.000000 19 C 2.761963 2.398489 1.382530 0.000000 20 H 3.839876 3.367142 2.123325 1.078105 0.000000 21 H 3.374686 2.141707 1.080852 2.138157 2.441085 22 H 2.142135 1.081316 2.145019 3.379712 4.258686 23 H 1.080845 2.140251 3.375223 3.842780 4.920684 24 H 2.096237 3.345276 3.832242 3.378588 4.287649 25 O 4.722960 4.912500 4.064261 2.681889 2.352094 26 O 5.914024 6.575554 6.086833 4.768376 4.722401 27 H 5.968483 6.437392 5.762454 4.393097 4.152360 28 H 4.591378 5.512608 5.393696 4.310137 4.679671 21 22 23 24 25 21 H 0.000000 22 H 2.471166 0.000000 23 H 4.269981 2.468052 0.000000 24 H 4.913032 4.230773 2.403604 0.000000 25 O 4.694020 5.966649 5.687534 4.013317 0.000000 26 O 6.897805 7.654651 6.623104 4.350341 2.436686 27 H 6.466939 7.515653 6.790952 4.679710 1.800826 28 H 6.361119 6.538958 5.114330 2.793388 3.020590 26 27 28 26 O 0.000000 27 H 0.950323 0.000000 28 H 2.002836 2.601401 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 0.704164 1.220937 -0.897244 2 6 0 1.697533 0.213033 -0.329002 3 6 0 2.193607 -0.853787 -1.071134 4 6 0 3.102885 -1.745351 -0.524534 5 6 0 3.551458 -1.568617 0.774378 6 6 0 3.094224 -0.488115 1.511621 7 6 0 2.180979 0.396501 0.960646 8 1 0 1.841966 1.241590 1.542762 9 1 0 3.449622 -0.332754 2.520804 10 1 0 4.260437 -2.262631 1.204548 11 1 0 3.465218 -2.576231 -1.114599 12 1 0 1.878747 -0.993385 -2.097324 13 6 0 -0.668771 1.293591 -0.169667 14 6 0 -1.689002 0.264079 -0.086156 15 6 0 -1.631939 -0.991434 -0.696497 16 6 0 -2.668876 -1.901581 -0.566188 17 6 0 -3.790681 -1.578032 0.177144 18 6 0 -3.872535 -0.336014 0.787019 19 6 0 -2.839552 0.572527 0.649581 20 1 0 -2.930064 1.536725 1.123334 21 1 0 -4.746324 -0.075862 1.367582 22 1 0 -4.598873 -2.289218 0.278557 23 1 0 -2.600336 -2.865717 -1.049893 24 1 0 -0.797754 -1.293983 -1.290023 25 8 0 -0.866239 2.365044 0.357265 26 8 0 1.286302 2.490168 -0.777790 27 1 0 0.685198 3.026654 -0.273837 28 1 0 0.550688 1.056707 -1.967502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8794822 0.3543294 0.2917151 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.2643847101 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.861392158 A.U. after 15 cycles Convg = 0.8846D-08 -V/T = 2.0013 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 -0.000402822 0.014803160 -0.003065175 2 6 0.004591587 -0.004844308 0.003072831 3 6 0.004365435 -0.002309676 -0.007092309 4 6 0.000850685 0.000715927 0.004396018 5 6 0.002366173 0.000716964 0.003441213 6 6 -0.003903342 -0.000561764 -0.000642969 7 6 -0.006106600 -0.003247600 0.000345403 8 1 0.003889725 0.000427694 0.002060082 9 1 0.003749055 0.000151664 -0.002219474 10 1 0.000117332 -0.000291745 -0.004522568 11 1 -0.003710014 -0.000034869 -0.002902843 12 1 -0.003911871 -0.001269795 0.000699333 13 6 -0.025795711 0.033837525 -0.010685289 14 6 0.015680935 -0.030397948 0.004331322 15 6 -0.000416675 0.001066488 -0.000781832 16 6 0.002628727 -0.001115218 0.000965705 17 6 0.001428500 -0.002793270 0.000901259 18 6 -0.001544632 -0.001782297 -0.001730561 19 6 -0.005447264 -0.003111603 -0.002639644 20 1 0.004163521 0.001918483 0.003515507 21 1 0.001953191 0.003916941 0.001573858 22 1 -0.001533190 0.004239613 -0.000203150 23 1 -0.003884128 0.001683323 -0.002108524 24 1 -0.000989608 0.007431748 0.002002733 25 8 0.006931150 -0.011870541 0.004329915 26 8 0.007356151 0.000401331 0.002604847 27 1 -0.001395967 0.001239869 -0.001726138 28 1 -0.001030342 -0.008920097 0.006080449 ------------------------------------------------------------------- Cartesian Forces: Max 0.033837525 RMS 0.007154015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035213921 RMS 0.005675775 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= -2.03D-02 DEPred=-3.52D-02 R= 5.77D-01 SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.0454D-01 1.1541D+00 Trust test= 5.77D-01 RLast= 3.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00610 0.01303 0.01483 0.01509 Eigenvalues --- 0.02085 0.02087 0.02099 0.02106 0.02114 Eigenvalues --- 0.02119 0.02126 0.02127 0.02132 0.02134 Eigenvalues --- 0.02135 0.02135 0.02138 0.02148 0.02149 Eigenvalues --- 0.02156 0.02265 0.02668 0.05217 0.06368 Eigenvalues --- 0.08993 0.15721 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.18790 0.20388 0.21972 Eigenvalues --- 0.21994 0.21999 0.22002 0.23372 0.23545 Eigenvalues --- 0.24159 0.24962 0.24996 0.26511 0.29433 Eigenvalues --- 0.30995 0.32130 0.33195 0.33237 0.33254 Eigenvalues --- 0.33297 0.33347 0.33382 0.33385 0.33404 Eigenvalues --- 0.33563 0.38990 0.41651 0.41713 0.41814 Eigenvalues --- 0.41997 0.43550 0.45539 0.45638 0.45928 Eigenvalues --- 0.46066 0.46161 0.46240 0.46413 0.47071 Eigenvalues --- 0.58452 0.59938 0.99074 RFO step: Lambda=-1.65151065D-02 EMin= 3.48293828D-03 Quartic linear search produced a step of -0.09930. Iteration 1 RMS(Cart)= 0.19173197 RMS(Int)= 0.00538939 Iteration 2 RMS(Cart)= 0.01445760 RMS(Int)= 0.00069125 Iteration 3 RMS(Cart)= 0.00003451 RMS(Int)= 0.00069103 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00069103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88179 -0.00427 -0.00216 -0.00148 -0.00364 2.87814 R2 2.93948 -0.00003 -0.00418 0.01956 0.01538 2.95486 R3 2.64838 -0.00262 0.00232 -0.01646 -0.01414 2.63424 R4 2.06662 -0.00468 0.00411 -0.03197 -0.02786 2.03876 R5 2.62866 -0.00478 0.00202 -0.01903 -0.01702 2.61164 R6 2.62568 0.00066 0.00190 -0.00806 -0.00616 2.61952 R7 2.61879 0.00050 0.00191 -0.00841 -0.00651 2.61227 R8 2.04553 -0.00387 0.00381 -0.02806 -0.02426 2.02127 R9 2.61823 -0.00148 0.00211 -0.01302 -0.01091 2.60732 R10 2.04390 -0.00466 0.00423 -0.03214 -0.02791 2.01599 R11 2.61853 0.00125 0.00202 -0.00745 -0.00541 2.61312 R12 2.04348 -0.00453 0.00423 -0.03180 -0.02757 2.01591 R13 2.61857 -0.00286 0.00204 -0.01528 -0.01322 2.60535 R14 2.04309 -0.00435 0.00414 -0.03086 -0.02673 2.01636 R15 2.04227 -0.00441 0.00408 -0.03073 -0.02665 2.01562 R16 2.74352 0.02265 -0.01712 0.12136 0.10424 2.84776 R17 2.28701 -0.00952 0.00038 -0.01039 -0.01002 2.27699 R18 2.64027 -0.00615 0.00051 -0.01456 -0.01404 2.62623 R19 2.64576 -0.00276 0.00028 -0.00687 -0.00659 2.63917 R20 2.61888 -0.00208 0.00181 -0.01284 -0.01103 2.60786 R21 2.01738 0.00556 0.00569 -0.01309 -0.00740 2.00998 R22 2.61553 0.00087 0.00194 -0.00761 -0.00567 2.60986 R23 2.04250 -0.00466 0.00410 -0.03148 -0.02738 2.01513 R24 2.61934 0.00189 0.00194 -0.00553 -0.00359 2.61574 R25 2.04339 -0.00451 0.00424 -0.03177 -0.02753 2.01586 R26 2.61260 -0.00219 0.00271 -0.01719 -0.01448 2.59812 R27 2.04251 -0.00458 0.00410 -0.03128 -0.02717 2.01534 R28 2.03732 -0.00494 0.00497 -0.03638 -0.03141 2.00591 R29 1.79585 0.00140 -0.00158 0.00987 0.00828 1.80413 A1 2.01698 -0.01478 -0.00762 -0.02957 -0.04073 1.97624 A2 1.87154 0.00488 0.00306 0.03777 0.04119 1.91273 A3 1.93567 0.00066 0.00112 -0.04963 -0.05237 1.88330 A4 1.85924 0.01336 0.00481 0.06776 0.07290 1.93214 A5 1.91867 -0.00113 0.00114 -0.05180 -0.05486 1.86381 A6 1.85221 -0.00115 -0.00192 0.04072 0.04047 1.89268 A7 2.14170 -0.00653 -0.00187 -0.01292 -0.01487 2.12683 A8 2.07743 0.00303 0.00154 0.00349 0.00496 2.08239 A9 2.06278 0.00354 0.00041 0.01061 0.01087 2.07365 A10 2.11411 -0.00184 -0.00028 -0.00563 -0.00598 2.10812 A11 2.09550 -0.00035 0.00055 -0.00550 -0.00491 2.09059 A12 2.07352 0.00219 -0.00027 0.01103 0.01079 2.08431 A13 2.09456 -0.00003 -0.00001 0.00028 0.00021 2.09477 A14 2.09307 -0.00044 0.00018 -0.00326 -0.00305 2.09002 A15 2.09554 0.00048 -0.00017 0.00298 0.00284 2.09838 A16 2.08453 0.00063 0.00019 0.00216 0.00231 2.08683 A17 2.09826 -0.00020 -0.00015 -0.00024 -0.00038 2.09788 A18 2.10034 -0.00042 -0.00004 -0.00187 -0.00189 2.09846 A19 2.09870 -0.00036 -0.00014 -0.00009 -0.00026 2.09844 A20 2.09464 0.00045 -0.00010 0.00217 0.00208 2.09672 A21 2.08985 -0.00010 0.00023 -0.00208 -0.00183 2.08801 A22 2.11072 -0.00188 -0.00016 -0.00608 -0.00629 2.10444 A23 2.08754 0.00061 0.00053 -0.00063 -0.00010 2.08744 A24 2.08492 0.00128 -0.00037 0.00669 0.00632 2.09124 A25 2.23196 -0.03521 -0.00812 -0.08086 -0.08900 2.14296 A26 1.97036 0.02992 0.00396 0.08246 0.08640 2.05676 A27 2.08071 0.00530 0.00418 -0.00143 0.00273 2.08344 A28 2.19370 -0.01698 -0.00694 -0.02462 -0.03157 2.16214 A29 2.03923 0.00990 0.00382 0.01602 0.01984 2.05907 A30 2.05002 0.00709 0.00314 0.00873 0.01186 2.06188 A31 2.11592 -0.00247 -0.00146 -0.00324 -0.00471 2.11120 A32 2.12875 -0.00406 0.00202 -0.03084 -0.02885 2.09991 A33 2.03848 0.00653 -0.00056 0.03417 0.03360 2.07207 A34 2.09835 -0.00122 0.00008 -0.00429 -0.00421 2.09414 A35 2.09013 -0.00020 0.00015 -0.00280 -0.00265 2.08748 A36 2.09470 0.00142 -0.00024 0.00710 0.00686 2.10156 A37 2.08706 0.00124 -0.00004 0.00671 0.00666 2.09372 A38 2.09718 -0.00063 -0.00014 -0.00272 -0.00286 2.09432 A39 2.09895 -0.00061 0.00018 -0.00398 -0.00380 2.09515 A40 2.09554 -0.00076 0.00058 -0.00389 -0.00332 2.09222 A41 2.09411 0.00117 -0.00068 0.00765 0.00698 2.10108 A42 2.09354 -0.00041 0.00010 -0.00375 -0.00365 2.08988 A43 2.11937 -0.00388 -0.00229 -0.00388 -0.00618 2.11319 A44 2.09087 -0.00108 0.00363 -0.02424 -0.02061 2.07026 A45 2.07295 0.00496 -0.00134 0.02812 0.02679 2.09974 A46 1.86892 0.00364 -0.00114 0.02348 0.02234 1.89126 D1 2.07537 -0.00853 -0.00804 -0.09153 -0.09820 1.97717 D2 -1.12149 -0.00751 -0.00594 -0.06557 -0.07025 -1.19174 D3 -2.13807 0.00282 -0.00465 0.00314 -0.00140 -2.13947 D4 0.94826 0.00383 -0.00255 0.02909 0.02655 0.97481 D5 -0.12308 0.00457 -0.00455 0.04717 0.04130 -0.08179 D6 2.96324 0.00559 -0.00245 0.07313 0.06925 3.03249 D7 -1.14001 0.00621 0.00964 0.08352 0.09190 -1.04811 D8 2.02058 0.00591 0.00797 0.07294 0.07947 2.10005 D9 3.06663 -0.00052 0.00723 0.00552 0.01252 3.07915 D10 -0.05596 -0.00082 0.00556 -0.00506 0.00009 -0.05587 D11 1.06709 -0.00575 0.00623 -0.05292 -0.04493 1.02216 D12 -2.05551 -0.00605 0.00456 -0.06350 -0.05736 -2.11287 D13 -2.15105 0.00288 0.00270 -0.02513 -0.02372 -2.17477 D14 0.01812 -0.00424 -0.00180 0.00030 -0.00080 0.01732 D15 2.06233 0.00027 0.00088 -0.00720 -0.00574 2.05659 D16 3.13366 -0.00021 0.00169 -0.00615 -0.00452 3.12914 D17 0.00344 0.00008 0.00044 0.00326 0.00360 0.00704 D18 0.04689 -0.00121 -0.00042 -0.03169 -0.03216 0.01473 D19 -3.08332 -0.00092 -0.00167 -0.02228 -0.02404 -3.10737 D20 -3.13109 0.00028 -0.00105 0.00132 0.00007 -3.13102 D21 0.00877 -0.00021 -0.00112 -0.00997 -0.01121 -0.00244 D22 -0.04225 0.00093 0.00091 0.02535 0.02635 -0.01590 D23 3.09760 0.00044 0.00084 0.01407 0.01507 3.11267 D24 -0.02023 0.00070 -0.00024 0.01704 0.01672 -0.00351 D25 3.12637 0.00070 -0.00068 0.01795 0.01723 -3.13958 D26 3.11012 0.00040 0.00100 0.00765 0.00853 3.11865 D27 -0.02646 0.00040 0.00055 0.00856 0.00904 -0.01741 D28 -0.01207 0.00020 0.00042 0.00494 0.00533 -0.00675 D29 3.14085 -0.00002 -0.00012 -0.00006 -0.00016 3.14070 D30 3.12450 0.00020 0.00087 0.00401 0.00479 3.12930 D31 -0.00576 -0.00002 0.00033 -0.00099 -0.00069 -0.00645 D32 0.01660 -0.00047 0.00007 -0.01115 -0.01103 0.00557 D33 -3.12533 -0.00020 -0.00055 -0.00470 -0.00519 -3.13052 D34 -3.13634 -0.00024 0.00060 -0.00613 -0.00554 3.14131 D35 0.00491 0.00002 -0.00001 0.00032 0.00031 0.00522 D36 0.01108 -0.00019 -0.00075 -0.00450 -0.00520 0.00588 D37 -3.12878 0.00030 -0.00068 0.00677 0.00611 -3.12266 D38 -3.13017 -0.00045 -0.00013 -0.01093 -0.01102 -3.14119 D39 0.01316 0.00003 -0.00007 0.00034 0.00029 0.01345 D40 -0.03799 0.00023 0.00463 -0.00571 -0.00098 -0.03897 D41 3.12719 -0.00027 0.00260 -0.01232 -0.00957 3.11762 D42 3.08355 0.00074 0.00639 0.00617 0.01241 3.09596 D43 -0.03445 0.00024 0.00436 -0.00043 0.00382 -0.03064 D44 -3.12965 -0.00018 -0.00105 0.00077 -0.00020 -3.12985 D45 0.00232 0.00037 -0.00042 0.01204 0.01150 0.01382 D46 -0.01178 0.00036 0.00099 0.00750 0.00850 -0.00328 D47 3.12019 0.00091 0.00162 0.01877 0.02020 3.14039 D48 3.13770 -0.00033 0.00087 -0.00499 -0.00411 3.13359 D49 -0.00486 -0.00018 0.00120 -0.00262 -0.00143 -0.00629 D50 0.01770 -0.00045 -0.00097 -0.01056 -0.01159 0.00612 D51 -3.12486 -0.00030 -0.00063 -0.00819 -0.00890 -3.13376 D52 0.00137 -0.00015 -0.00022 -0.00212 -0.00229 -0.00092 D53 3.13995 0.00008 -0.00013 0.00239 0.00232 -3.14091 D54 -3.13107 -0.00063 -0.00083 -0.01249 -0.01348 3.13864 D55 0.00751 -0.00039 -0.00073 -0.00798 -0.00887 -0.00136 D56 0.00365 -0.00005 -0.00062 -0.00059 -0.00124 0.00242 D57 -3.14099 0.00009 0.00000 0.00158 0.00157 -3.13943 D58 -3.13492 -0.00028 -0.00071 -0.00509 -0.00587 -3.14079 D59 0.00362 -0.00014 -0.00010 -0.00292 -0.00306 0.00056 D60 0.00216 -0.00003 0.00065 -0.00241 -0.00178 0.00038 D61 3.13972 0.00006 0.00062 0.00054 0.00116 3.14088 D62 -3.13638 -0.00017 0.00004 -0.00459 -0.00458 -3.14096 D63 0.00119 -0.00007 0.00000 -0.00163 -0.00165 -0.00047 D64 -0.01318 0.00035 0.00017 0.00828 0.00845 -0.00473 D65 3.12938 0.00020 -0.00016 0.00596 0.00575 3.13512 D66 3.13244 0.00025 0.00020 0.00530 0.00551 3.13796 D67 -0.00818 0.00010 -0.00012 0.00298 0.00281 -0.00538 Item Value Threshold Converged? Maximum Force 0.035214 0.000450 NO RMS Force 0.005676 0.000300 NO Maximum Displacement 0.823579 0.001800 NO RMS Displacement 0.198713 0.001200 NO Predicted change in Energy=-9.184992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037062 0.042564 0.054301 2 6 0 -0.027711 0.058321 1.577239 3 6 0 1.150543 0.057390 2.299523 4 6 0 1.133330 0.086659 3.681460 5 6 0 -0.069623 0.121477 4.356258 6 6 0 -1.253027 0.134934 3.641052 7 6 0 -1.231516 0.107076 2.262809 8 1 0 -2.147700 0.135181 1.717377 9 1 0 -2.188206 0.172038 4.153476 10 1 0 -0.086240 0.143294 5.422681 11 1 0 2.052815 0.087319 4.222423 12 1 0 2.088654 0.051876 1.785730 13 6 0 -0.618235 -1.279469 -0.545243 14 6 0 -0.012946 -2.632931 -0.275572 15 6 0 1.132641 -2.831538 0.485717 16 6 0 1.643221 -4.098358 0.683012 17 6 0 1.013586 -5.191565 0.121022 18 6 0 -0.127660 -5.015251 -0.642169 19 6 0 -0.631302 -3.751201 -0.839103 20 1 0 -1.502691 -3.607536 -1.427991 21 1 0 -0.618889 -5.854606 -1.079821 22 1 0 1.406999 -6.171077 0.275071 23 1 0 2.523234 -4.225858 1.271606 24 1 0 1.632084 -2.004238 0.930075 25 8 0 -1.587308 -1.196538 -1.256494 26 8 0 -0.739200 1.149338 -0.420292 27 1 0 -1.433050 0.839990 -0.998513 28 1 0 0.984636 0.115607 -0.284442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523048 0.000000 3 C 2.540009 1.382020 0.000000 4 C 3.811567 2.403449 1.382354 0.000000 5 C 4.302804 2.780053 2.392294 1.379732 0.000000 6 C 3.788388 2.401373 2.753700 2.387188 1.382804 7 C 2.511651 1.386192 2.382860 2.757804 2.394313 8 H 2.688716 2.126005 3.350127 3.824283 3.358912 9 H 4.631136 3.364174 3.820672 3.355994 2.128867 10 H 5.369550 3.846826 3.360227 2.126596 1.066776 11 H 4.662920 3.365476 2.124273 1.066814 2.126927 12 H 2.741642 2.126620 1.069610 2.123122 3.357174 13 C 1.563644 2.577465 3.606724 4.774861 5.127215 14 C 2.695861 3.267409 3.901621 4.936418 5.389232 15 C 3.132855 3.299867 3.411175 4.327660 5.014661 16 C 4.512855 4.568330 4.486211 5.173495 5.850947 17 C 5.338953 5.546726 5.684731 6.367944 6.880333 18 C 5.106346 5.538673 6.001587 6.805391 7.167540 19 C 3.942580 4.551426 5.247029 6.186969 6.504221 20 H 4.203390 4.964422 5.862227 6.833899 7.029706 21 H 6.033355 6.509391 7.035806 7.812727 8.097298 22 H 6.383054 6.523759 6.554234 7.130052 7.644131 23 H 5.124096 4.995490 4.613795 5.131961 5.927673 24 H 2.782521 2.725416 2.521425 3.491522 4.376438 25 O 2.378407 3.469446 4.659766 5.782029 5.961839 26 O 1.393982 2.384673 3.487244 4.632497 4.931558 27 H 1.921741 3.036525 4.261978 5.390359 5.572143 28 H 1.078865 2.119902 2.589940 3.968794 4.758949 6 7 8 9 10 6 C 0.000000 7 C 1.378692 0.000000 8 H 2.121548 1.066621 0.000000 9 H 1.067012 2.119929 2.436715 0.000000 10 H 2.129710 3.361214 4.240161 2.455600 0.000000 11 H 3.356911 3.824566 4.890999 4.242427 2.453427 12 H 3.823082 3.354725 4.237725 4.890010 4.238624 13 C 4.464141 3.191203 3.075702 5.162329 6.158197 14 C 4.953667 3.928858 4.023862 5.675920 6.338997 15 C 4.944442 4.169262 4.591192 5.788087 5.891426 16 C 5.921066 5.333437 5.776145 6.705240 6.591442 17 C 6.774935 6.140304 6.396586 7.435079 7.601179 18 C 6.792411 5.991297 6.014564 7.358807 7.962080 19 C 5.963252 4.986824 4.892751 6.537706 7.394195 20 H 6.305840 5.243462 4.931259 6.775536 7.937681 21 H 7.652671 6.862226 6.785214 8.134531 8.862339 22 H 7.627014 7.094228 7.381397 8.258488 8.282447 23 H 6.236259 5.818500 6.405856 7.060051 6.567364 24 H 4.499925 3.799215 4.414038 5.451707 5.267641 25 O 5.086307 3.769813 3.306270 5.612652 6.975654 26 O 4.217529 2.920226 2.753546 4.896335 5.964799 27 H 4.696284 3.348731 2.895434 5.249706 6.597804 28 H 4.518519 3.376372 3.717417 5.455752 5.806789 11 12 13 14 15 11 H 0.000000 12 H 2.437214 0.000000 13 C 5.633227 3.812238 0.000000 14 C 5.647927 3.984203 1.506970 0.000000 15 C 4.830053 3.304250 2.556827 1.389739 0.000000 16 C 5.496826 4.317272 3.816927 2.410238 1.380018 17 C 6.765213 5.605417 4.290833 2.785259 2.391006 18 C 7.379360 6.040076 3.769102 2.413090 2.762081 19 C 6.896213 5.362024 2.489173 1.396588 2.390068 20 H 7.630253 6.051203 2.642235 2.120676 3.348049 21 H 8.399897 7.101317 4.606263 3.375378 3.828539 22 H 7.427394 6.439867 5.357454 3.852003 3.357404 23 H 5.247105 4.330380 4.674502 3.370961 2.120258 24 H 3.923160 2.273369 2.786716 2.134236 1.063636 25 O 6.702038 4.932176 1.204931 2.346071 3.620310 26 O 5.520691 3.750695 2.435025 3.854082 4.491326 27 H 6.322653 4.558019 2.315487 3.821062 4.718668 28 H 4.631807 2.347025 2.140899 2.923989 3.049707 16 17 18 19 20 16 C 0.000000 17 C 1.381078 0.000000 18 C 2.394330 1.384193 0.000000 19 C 2.758769 2.387917 1.374868 0.000000 20 H 3.820210 3.352647 2.118936 1.061484 0.000000 21 H 3.362905 2.132281 1.066472 2.117171 2.439601 22 H 2.125648 1.066746 2.128952 3.354378 4.235381 23 H 1.066359 2.129664 3.363467 3.825112 4.886534 24 H 2.108673 3.346067 3.825552 3.362259 4.237671 25 O 4.755897 4.962101 4.134071 2.759432 2.418571 26 O 5.867838 6.600935 6.198820 4.919586 4.922015 27 H 6.056257 6.604472 6.009565 4.663394 4.468757 28 H 4.373465 5.322717 5.262212 4.227423 4.621288 21 22 23 24 25 21 H 0.000000 22 H 2.457663 0.000000 23 H 4.249113 2.454168 0.000000 24 H 4.892024 4.224007 2.417930 0.000000 25 O 4.760950 6.004798 5.697773 3.974663 0.000000 26 O 7.035957 7.660168 6.511430 4.170314 2.630904 27 H 6.744411 7.670915 6.816776 4.604794 2.058590 28 H 6.232766 6.325649 4.861777 2.527446 3.046557 26 27 28 26 O 0.000000 27 H 0.954706 0.000000 28 H 2.014613 2.622944 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 0.735226 1.351638 -0.844592 2 6 0 1.625772 0.241633 -0.301918 3 6 0 1.942649 -0.873127 -1.054831 4 6 0 2.765067 -1.860574 -0.545438 5 6 0 3.283727 -1.738440 0.727250 6 6 0 2.981543 -0.620435 1.482827 7 6 0 2.162041 0.362832 0.970581 8 1 0 1.947238 1.230602 1.552400 9 1 0 3.385887 -0.511910 2.464277 10 1 0 3.918031 -2.499140 1.123489 11 1 0 3.000387 -2.713281 -1.141766 12 1 0 1.562935 -0.967351 -2.050324 13 6 0 -0.635941 1.461319 -0.101051 14 6 0 -1.630944 0.330550 -0.053210 15 6 0 -1.449434 -0.888808 -0.694769 16 6 0 -2.407831 -1.879062 -0.621816 17 6 0 -3.567341 -1.665776 0.097504 18 6 0 -3.768426 -0.457607 0.742392 19 6 0 -2.812654 0.527636 0.664548 20 1 0 -2.962399 1.458849 1.151545 21 1 0 -4.661586 -0.285462 1.299163 22 1 0 -4.307398 -2.431859 0.155642 23 1 0 -2.245848 -2.806800 -1.121999 24 1 0 -0.562891 -1.075573 -1.251978 25 8 0 -0.897409 2.502190 0.446745 26 8 0 1.419721 2.565084 -0.797685 27 1 0 0.893134 3.188449 -0.302118 28 1 0 0.513297 1.124607 -1.875685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8208270 0.3911996 0.3072800 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.1353005827 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.865829478 A.U. after 14 cycles Convg = 0.6892D-08 -V/T = 2.0010 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 -0.000235928 -0.005948939 0.001338686 2 6 -0.004472318 -0.002122121 -0.004039159 3 6 -0.001000826 0.002836343 -0.000693636 4 6 -0.002017838 -0.000193437 -0.000277810 5 6 0.000768024 -0.000303689 -0.002250613 6 6 0.000870630 0.000059752 -0.000957140 7 6 0.001870072 -0.000533440 0.001228473 8 1 -0.005717992 0.000056376 -0.003505675 9 1 -0.005650009 0.000130306 0.003432061 10 1 -0.000149587 0.000263032 0.006687501 11 1 0.005793053 0.000208528 0.003505952 12 1 0.005031668 0.000426623 -0.002312489 13 6 -0.010242727 0.002504757 -0.001974627 14 6 0.001275626 0.001764138 -0.000263182 15 6 -0.002327839 0.004419005 -0.003135283 16 6 -0.002755412 -0.001723114 -0.002327143 17 6 -0.000448496 0.002525979 0.000244875 18 6 0.002580484 0.001291711 0.001919687 19 6 0.001523764 0.008153186 0.002270895 20 1 -0.007690652 0.001214163 -0.004971453 21 1 -0.002743591 -0.005386454 -0.002638524 22 1 0.002523510 -0.006292117 0.001004495 23 1 0.005469555 -0.001115590 0.003590924 24 1 0.002702359 0.002795246 0.001857521 25 8 0.010750054 0.004762609 0.008479883 26 8 -0.004100372 -0.009018109 -0.004329272 27 1 0.002571876 0.000100283 0.001193629 28 1 0.005822912 -0.000875029 -0.003078575 ------------------------------------------------------------------- Cartesian Forces: Max 0.010750054 RMS 0.003772820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014394270 RMS 0.003642556 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.44D-03 DEPred=-9.18D-03 R= 4.83D-01 Trust test= 4.83D-01 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00605 0.01260 0.01494 0.01508 Eigenvalues --- 0.02085 0.02090 0.02100 0.02106 0.02115 Eigenvalues --- 0.02122 0.02126 0.02127 0.02132 0.02133 Eigenvalues --- 0.02135 0.02135 0.02138 0.02148 0.02149 Eigenvalues --- 0.02156 0.02263 0.02652 0.05899 0.06632 Eigenvalues --- 0.08383 0.15652 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16019 0.18951 0.21079 0.21998 Eigenvalues --- 0.22000 0.22003 0.22015 0.23359 0.23507 Eigenvalues --- 0.24719 0.24991 0.25193 0.28608 0.30906 Eigenvalues --- 0.32116 0.33158 0.33236 0.33254 0.33292 Eigenvalues --- 0.33344 0.33376 0.33385 0.33403 0.33478 Eigenvalues --- 0.37377 0.38171 0.41486 0.41698 0.41750 Eigenvalues --- 0.41874 0.44510 0.45492 0.45647 0.45943 Eigenvalues --- 0.46055 0.46147 0.46239 0.46429 0.49485 Eigenvalues --- 0.56093 0.59773 0.99934 RFO step: Lambda=-4.83761209D-03 EMin= 3.46378016D-03 Quartic linear search produced a step of -0.32336. Iteration 1 RMS(Cart)= 0.17213223 RMS(Int)= 0.00639316 Iteration 2 RMS(Cart)= 0.02286310 RMS(Int)= 0.00025587 Iteration 3 RMS(Cart)= 0.00020399 RMS(Int)= 0.00024930 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87814 0.00080 0.00118 -0.00450 -0.00332 2.87482 R2 2.95486 -0.01439 -0.00497 -0.03070 -0.03568 2.91918 R3 2.63424 -0.00524 0.00457 -0.01072 -0.00614 2.62810 R4 2.03876 0.00642 0.00901 0.00540 0.01441 2.05317 R5 2.61164 0.00465 0.00550 0.00134 0.00685 2.61849 R6 2.61952 0.00498 0.00199 0.00740 0.00939 2.62892 R7 2.61227 0.00527 0.00211 0.00749 0.00960 2.62188 R8 2.02127 0.00552 0.00784 0.00462 0.01246 2.03373 R9 2.60732 0.00425 0.00353 0.00413 0.00765 2.61497 R10 2.01599 0.00677 0.00902 0.00586 0.01489 2.03088 R11 2.61312 0.00497 0.00175 0.00790 0.00964 2.62277 R12 2.01591 0.00669 0.00892 0.00589 0.01481 2.03072 R13 2.60535 0.00488 0.00428 0.00363 0.00790 2.61325 R14 2.01636 0.00660 0.00864 0.00598 0.01462 2.03098 R15 2.01562 0.00671 0.00862 0.00607 0.01469 2.03031 R16 2.84776 -0.00726 -0.03371 0.01304 -0.02067 2.82709 R17 2.27699 -0.01332 0.00324 -0.01317 -0.00993 2.26706 R18 2.62623 0.00091 0.00454 -0.00546 -0.00090 2.62532 R19 2.63917 -0.00144 0.00213 -0.00520 -0.00305 2.63612 R20 2.60786 0.00572 0.00357 0.00550 0.00906 2.61692 R21 2.00998 0.00422 0.00239 0.01483 0.01722 2.02720 R22 2.60986 0.00299 0.00183 0.00505 0.00687 2.61672 R23 2.01513 0.00663 0.00885 0.00558 0.01443 2.02956 R24 2.61574 0.00393 0.00116 0.00747 0.00862 2.62436 R25 2.01586 0.00685 0.00890 0.00622 0.01513 2.03098 R26 2.59812 0.00606 0.00468 0.00589 0.01057 2.60869 R27 2.01534 0.00659 0.00879 0.00561 0.01440 2.02974 R28 2.00591 0.00924 0.01016 0.01009 0.02025 2.02616 R29 1.80413 -0.00262 -0.00268 -0.00155 -0.00423 1.79991 A1 1.97624 0.00535 0.01317 -0.02500 -0.01080 1.96544 A2 1.91273 0.00318 -0.01332 0.02363 0.00958 1.92232 A3 1.88330 0.00046 0.01693 0.00204 0.02013 1.90343 A4 1.93214 -0.01299 -0.02357 -0.01299 -0.03679 1.89535 A5 1.86381 0.00223 0.01774 -0.00988 0.00937 1.87318 A6 1.89268 0.00200 -0.01309 0.02381 0.01002 1.90269 A7 2.12683 0.00007 0.00481 -0.01175 -0.00697 2.11985 A8 2.08239 -0.00001 -0.00160 0.00524 0.00359 2.08598 A9 2.07365 -0.00008 -0.00352 0.00629 0.00279 2.07645 A10 2.10812 -0.00009 0.00193 -0.00407 -0.00210 2.10602 A11 2.09059 0.00044 0.00159 -0.00018 0.00137 2.09196 A12 2.08431 -0.00036 -0.00349 0.00406 0.00054 2.08485 A13 2.09477 0.00005 -0.00007 0.00015 0.00011 2.09487 A14 2.09002 0.00007 0.00099 -0.00107 -0.00010 2.08992 A15 2.09838 -0.00011 -0.00092 0.00090 -0.00004 2.09834 A16 2.08683 0.00022 -0.00075 0.00214 0.00141 2.08824 A17 2.09788 -0.00006 0.00012 -0.00057 -0.00045 2.09743 A18 2.09846 -0.00016 0.00061 -0.00159 -0.00099 2.09747 A19 2.09844 -0.00029 0.00008 -0.00126 -0.00116 2.09727 A20 2.09672 -0.00015 -0.00067 0.00027 -0.00041 2.09631 A21 2.08801 0.00044 0.00059 0.00096 0.00155 2.08956 A22 2.10444 0.00018 0.00203 -0.00316 -0.00110 2.10334 A23 2.08744 -0.00018 0.00003 0.00018 0.00021 2.08765 A24 2.09124 0.00000 -0.00204 0.00294 0.00089 2.09213 A25 2.14296 0.00755 0.02878 -0.04494 -0.01640 2.12656 A26 2.05676 -0.01027 -0.02794 0.02878 0.00060 2.05737 A27 2.08344 0.00271 -0.00088 0.01596 0.01484 2.09828 A28 2.16214 0.00319 0.01021 -0.02202 -0.01185 2.15029 A29 2.05907 -0.00708 -0.00642 0.00032 -0.00613 2.05294 A30 2.06188 0.00388 -0.00383 0.02159 0.01776 2.07965 A31 2.11120 -0.00189 0.00152 -0.01072 -0.00917 2.10203 A32 2.09991 0.00178 0.00933 -0.00662 0.00271 2.10261 A33 2.07207 0.00011 -0.01086 0.01733 0.00646 2.07854 A34 2.09414 0.00013 0.00136 -0.00118 0.00017 2.09431 A35 2.08748 0.00027 0.00086 -0.00044 0.00043 2.08790 A36 2.10156 -0.00040 -0.00222 0.00162 -0.00059 2.10097 A37 2.09372 -0.00054 -0.00215 0.00293 0.00075 2.09447 A38 2.09432 0.00026 0.00092 -0.00149 -0.00055 2.09376 A39 2.09515 0.00028 0.00123 -0.00144 -0.00020 2.09495 A40 2.09222 0.00023 0.00107 0.00035 0.00141 2.09363 A41 2.10108 -0.00047 -0.00226 0.00076 -0.00149 2.09959 A42 2.08988 0.00023 0.00118 -0.00111 0.00008 2.08996 A43 2.11319 -0.00181 0.00200 -0.01296 -0.01094 2.10224 A44 2.07026 0.00092 0.00666 -0.00243 0.00422 2.07448 A45 2.09974 0.00089 -0.00866 0.01539 0.00672 2.10646 A46 1.89126 -0.00151 -0.00722 0.00463 -0.00260 1.88866 D1 1.97717 0.00776 0.03175 0.12110 0.15243 2.12960 D2 -1.19174 0.00693 0.02272 0.11130 0.13366 -1.05808 D3 -2.13947 -0.00291 0.00045 0.10407 0.10434 -2.03513 D4 0.97481 -0.00375 -0.00858 0.09427 0.08557 1.06037 D5 -0.08179 0.00152 -0.01335 0.14685 0.13401 0.05222 D6 3.03249 0.00068 -0.02239 0.13705 0.11524 -3.13546 D7 -1.04811 -0.00485 -0.02972 -0.20021 -0.22923 -1.27733 D8 2.10005 -0.00369 -0.02570 -0.16321 -0.18828 1.91177 D9 3.07915 -0.00305 -0.00405 -0.20290 -0.20704 2.87211 D10 -0.05587 -0.00189 -0.00003 -0.16589 -0.16609 -0.22196 D11 1.02216 0.00026 0.01453 -0.21860 -0.20456 0.81759 D12 -2.11287 0.00143 0.01855 -0.18160 -0.16362 -2.27649 D13 -2.17477 0.00079 0.00767 -0.00303 0.00511 -2.16966 D14 0.01732 0.00075 0.00026 -0.02729 -0.02724 -0.00993 D15 2.05659 -0.00270 0.00186 -0.03247 -0.03087 2.02572 D16 3.12914 -0.00046 0.00146 -0.01951 -0.01798 3.11116 D17 0.00704 -0.00024 -0.00116 -0.00804 -0.00914 -0.00210 D18 0.01473 0.00037 0.01040 -0.00974 0.00068 0.01541 D19 -3.10737 0.00059 0.00777 0.00172 0.00952 -3.09785 D20 -3.13102 0.00038 -0.00002 0.01372 0.01382 -3.11719 D21 -0.00244 0.00054 0.00362 0.01036 0.01408 0.01164 D22 -0.01590 -0.00043 -0.00852 0.00393 -0.00463 -0.02053 D23 3.11267 -0.00027 -0.00487 0.00058 -0.00438 3.10830 D24 -0.00351 -0.00009 -0.00541 0.00823 0.00286 -0.00065 D25 -3.13958 0.00008 -0.00557 0.01355 0.00798 -3.13160 D26 3.11865 -0.00030 -0.00276 -0.00324 -0.00594 3.11272 D27 -0.01741 -0.00013 -0.00292 0.00208 -0.00081 -0.01823 D28 -0.00675 -0.00014 -0.00172 -0.00072 -0.00244 -0.00919 D29 3.14070 0.00008 0.00005 0.00206 0.00209 -3.14040 D30 3.12930 -0.00031 -0.00155 -0.00607 -0.00759 3.12171 D31 -0.00645 -0.00009 0.00022 -0.00329 -0.00305 -0.00950 D32 0.00557 0.00008 0.00357 -0.00503 -0.00149 0.00408 D33 -3.13052 0.00011 0.00168 0.00072 0.00238 -3.12814 D34 3.14131 -0.00013 0.00179 -0.00781 -0.00602 3.13528 D35 0.00522 -0.00010 -0.00010 -0.00206 -0.00216 0.00306 D36 0.00588 0.00021 0.00168 0.00337 0.00505 0.01093 D37 -3.12266 0.00005 -0.00198 0.00675 0.00479 -3.11787 D38 -3.14119 0.00018 0.00356 -0.00235 0.00119 -3.14000 D39 0.01345 0.00001 -0.00010 0.00103 0.00094 0.01439 D40 -0.03897 -0.00121 0.00032 -0.01777 -0.01733 -0.05630 D41 3.11762 -0.00064 0.00309 -0.00860 -0.00552 3.11210 D42 3.09596 -0.00244 -0.00401 -0.05528 -0.05927 3.03669 D43 -0.03064 -0.00187 -0.00123 -0.04610 -0.04746 -0.07810 D44 -3.12985 0.00038 0.00006 0.00855 0.00858 -3.12127 D45 0.01382 0.00025 -0.00372 0.01307 0.00939 0.02321 D46 -0.00328 -0.00028 -0.00275 -0.00081 -0.00360 -0.00688 D47 3.14039 -0.00041 -0.00653 0.00371 -0.00279 3.13760 D48 3.13359 -0.00024 0.00133 -0.00972 -0.00847 3.12511 D49 -0.00629 -0.00038 0.00046 -0.01126 -0.01086 -0.01716 D50 0.00612 0.00029 0.00375 -0.00071 0.00309 0.00921 D51 -3.13376 0.00016 0.00288 -0.00225 0.00070 -3.13306 D52 -0.00092 0.00005 0.00074 -0.00036 0.00035 -0.00057 D53 -3.14091 0.00002 -0.00075 0.00216 0.00139 -3.13952 D54 3.13864 0.00018 0.00436 -0.00484 -0.00045 3.13819 D55 -0.00136 0.00015 0.00287 -0.00232 0.00059 -0.00077 D56 0.00242 0.00014 0.00040 0.00296 0.00337 0.00579 D57 -3.13943 0.00000 -0.00051 0.00122 0.00072 -3.13871 D58 -3.14079 0.00017 0.00190 0.00042 0.00233 -3.13846 D59 0.00056 0.00004 0.00099 -0.00133 -0.00033 0.00023 D60 0.00038 -0.00012 0.00057 -0.00444 -0.00385 -0.00347 D61 3.14088 -0.00015 -0.00037 -0.00318 -0.00355 3.13733 D62 -3.14096 0.00002 0.00148 -0.00269 -0.00119 3.14103 D63 -0.00047 -0.00001 0.00053 -0.00143 -0.00089 -0.00135 D64 -0.00473 -0.00010 -0.00273 0.00338 0.00065 -0.00408 D65 3.13512 0.00004 -0.00186 0.00493 0.00308 3.13820 D66 3.13796 -0.00007 -0.00178 0.00213 0.00035 3.13830 D67 -0.00538 0.00007 -0.00091 0.00368 0.00278 -0.00260 Item Value Threshold Converged? Maximum Force 0.014394 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.777501 0.001800 NO RMS Displacement 0.186647 0.001200 NO Predicted change in Energy=-4.572530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057846 -0.055142 0.132178 2 6 0 -0.013710 0.044069 1.648541 3 6 0 1.132235 0.135830 2.422107 4 6 0 1.046879 0.261772 3.801177 5 6 0 -0.191338 0.297653 4.417928 6 6 0 -1.343954 0.218108 3.648879 7 6 0 -1.255123 0.098751 2.274033 8 1 0 -2.150414 0.059560 1.681373 9 1 0 -2.309602 0.257727 4.119027 10 1 0 -0.260208 0.396243 5.485790 11 1 0 1.945061 0.341068 4.385940 12 1 0 2.099144 0.135822 1.949559 13 6 0 -0.627000 -1.328081 -0.412721 14 6 0 -0.011418 -2.682906 -0.259019 15 6 0 1.235024 -2.891147 0.318098 16 6 0 1.761025 -4.168888 0.409797 17 6 0 1.043366 -5.249372 -0.074915 18 6 0 -0.200769 -5.050913 -0.659188 19 6 0 -0.723044 -3.776481 -0.752606 20 1 0 -1.681044 -3.609389 -1.204188 21 1 0 -0.759753 -5.885178 -1.040252 22 1 0 1.450911 -6.241111 -0.001087 23 1 0 2.724992 -4.315175 0.860170 24 1 0 1.802030 -2.064960 0.701130 25 8 0 -1.656460 -1.197313 -1.014663 26 8 0 -0.543866 1.055686 -0.449316 27 1 0 -1.221605 0.749697 -1.044494 28 1 0 1.100173 -0.093034 -0.172085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521290 0.000000 3 C 2.536643 1.385646 0.000000 4 C 3.813158 2.409582 1.387437 0.000000 5 C 4.307460 2.786640 2.400278 1.383782 0.000000 6 C 3.795642 2.408566 2.764644 2.396077 1.387908 7 C 2.516965 1.391163 2.392233 2.767302 2.401559 8 H 2.699922 2.137012 3.366049 3.841502 3.373929 9 H 4.647329 3.379359 3.839354 3.371499 2.139620 10 H 5.382013 3.861251 3.375332 2.136464 1.074612 11 H 4.670445 3.379104 2.135286 1.074693 2.137080 12 H 2.739751 2.136160 1.076204 2.133451 3.371253 13 C 1.544766 2.551024 3.643377 4.804835 5.115465 14 C 2.657625 3.327940 4.054831 5.126042 5.548868 15 C 3.076237 3.456141 3.687819 4.701929 5.386239 16 C 4.461031 4.736368 4.793263 5.625141 6.310850 17 C 5.290950 5.666412 5.936617 6.737715 7.244282 18 C 5.064668 5.596378 6.178478 7.048128 7.374575 19 C 3.903972 4.567852 5.369083 6.338537 6.604219 20 H 4.176396 4.926035 5.923785 6.890655 7.006596 21 H 6.002697 6.553027 7.198617 8.030464 8.266936 22 H 6.342286 6.661072 6.829261 7.543735 8.061024 23 H 5.078535 5.208169 4.978752 5.693331 6.514661 24 H 2.721259 2.939814 2.872954 3.948953 4.834258 25 O 2.357678 3.366351 4.622281 5.712205 5.821903 26 O 1.390731 2.388606 3.449713 4.607326 4.938517 27 H 1.915546 3.034693 4.234940 5.372580 5.577082 28 H 1.086488 2.138741 2.604465 3.989428 4.784230 6 7 8 9 10 6 C 0.000000 7 C 1.382874 0.000000 8 H 2.132274 1.074396 0.000000 9 H 1.074748 2.131010 2.450870 0.000000 10 H 2.140205 3.375462 4.261434 2.467234 0.000000 11 H 3.372832 3.841880 4.915978 4.263841 2.464939 12 H 3.840493 3.370128 4.258695 4.915129 4.259024 13 C 4.404693 3.106289 2.937953 5.087502 6.156319 14 C 5.046107 3.962419 3.982655 5.752934 6.522720 15 C 5.235714 4.354998 4.693227 6.076746 6.304577 16 C 6.275212 5.548448 5.898817 7.065643 7.119797 17 C 7.032729 6.277183 6.439685 7.691533 8.030798 18 C 6.901369 6.019509 5.949477 7.447159 8.211930 19 C 5.976232 4.945814 4.762022 6.521105 7.519536 20 H 6.189962 5.101934 4.691264 6.609560 7.925886 21 H 7.718766 6.858373 6.684392 8.170402 9.071660 22 H 7.928117 7.258970 7.449743 8.564560 8.779989 23 H 6.699543 6.109261 6.601686 7.541798 7.246049 24 H 4.878406 4.062247 4.593068 5.829444 5.762232 25 O 4.883616 3.557580 3.015350 5.375734 6.837019 26 O 4.258742 2.972917 2.848350 4.962289 5.978361 27 H 4.724967 3.381933 2.961305 5.299785 6.610130 28 H 4.546464 3.401131 3.744984 5.492107 5.839655 11 12 13 14 15 11 H 0.000000 12 H 2.449861 0.000000 13 C 5.694621 3.892973 0.000000 14 C 5.877743 4.156622 1.496034 0.000000 15 C 5.243921 3.545547 2.538584 1.389261 0.000000 16 C 6.015255 4.584290 3.801236 2.407699 1.384814 17 C 7.208696 5.849228 4.275601 2.780865 2.398420 18 C 7.689692 6.244788 3.755250 2.409035 2.771494 19 C 7.104763 5.529246 2.473745 1.394973 2.400886 20 H 7.746243 6.185673 2.634729 2.130579 3.366999 21 H 8.690554 7.305114 4.602016 3.380071 3.845578 22 H 7.925608 6.700037 5.350236 3.855614 3.372054 23 H 5.892363 4.624913 4.666780 3.377103 2.131127 24 H 4.403096 2.547605 2.771975 2.142974 1.072751 25 O 6.671138 4.966731 1.199675 2.341825 3.606384 26 O 5.484991 3.685953 2.385497 3.781109 4.396688 27 H 6.299552 4.513155 2.251633 3.723478 4.598633 28 H 4.655949 2.356202 2.136908 2.819686 2.843923 16 17 18 19 20 16 C 0.000000 17 C 1.384711 0.000000 18 C 2.401944 1.388753 0.000000 19 C 2.770517 2.397682 1.380461 0.000000 20 H 3.842633 3.374495 2.136874 1.072199 0.000000 21 H 3.376776 2.141814 1.074091 2.128541 2.460664 22 H 2.135206 1.074751 2.139560 3.371240 4.264101 23 H 1.073996 2.138919 3.377845 3.844501 4.916591 24 H 2.124399 3.364267 3.844163 3.379150 4.259965 25 O 4.747478 4.958968 4.134686 2.755367 2.419635 26 O 5.774667 6.512545 6.119830 4.844991 4.860651 27 H 5.933256 6.485291 5.902342 4.562900 4.386139 28 H 4.169880 5.157566 5.148814 4.150773 4.600561 21 22 23 24 25 21 H 0.000000 22 H 2.468520 0.000000 23 H 4.268485 2.464605 0.000000 24 H 4.918253 4.249309 2.437339 0.000000 25 O 4.772925 6.010240 5.695014 3.957007 0.000000 26 O 6.969319 7.577816 6.422331 4.070035 2.575556 27 H 6.650932 7.556615 6.697485 4.484625 1.995204 28 H 6.145077 6.160447 4.640265 2.267950 3.086810 26 27 28 26 O 0.000000 27 H 0.952469 0.000000 28 H 2.024668 2.619532 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 0.669921 1.183593 -0.925908 2 6 0 1.643500 0.184954 -0.318301 3 6 0 2.063212 -0.934083 -1.019453 4 6 0 2.979304 -1.815221 -0.463260 5 6 0 3.484278 -1.580896 0.803604 6 6 0 3.077672 -0.455959 1.507506 7 6 0 2.169032 0.423325 0.947531 8 1 0 1.874156 1.304081 1.487571 9 1 0 3.474523 -0.260171 2.486924 10 1 0 4.194760 -2.261229 1.236217 11 1 0 3.301606 -2.673567 -1.023910 12 1 0 1.696755 -1.110743 -2.015804 13 6 0 -0.610663 1.355117 -0.079158 14 6 0 -1.669682 0.299712 -0.027027 15 6 0 -1.615955 -0.869537 -0.775368 16 6 0 -2.640792 -1.797901 -0.700806 17 6 0 -3.728052 -1.564011 0.124171 18 6 0 -3.794061 -0.395347 0.871501 19 6 0 -2.773243 0.530751 0.794387 20 1 0 -2.813553 1.438357 1.363805 21 1 0 -4.637087 -0.207314 1.509953 22 1 0 -4.521876 -2.286086 0.183673 23 1 0 -2.584981 -2.698315 -1.283564 24 1 0 -0.779034 -1.066926 -1.416769 25 8 0 -0.761538 2.391398 0.506145 26 8 0 1.280825 2.425460 -1.062639 27 1 0 0.749253 3.070584 -0.606084 28 1 0 0.364355 0.829480 -1.906566 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8624788 0.3639443 0.3023398 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1011.1977705961 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.869344704 A.U. after 14 cycles Convg = 0.9257D-08 -V/T = 2.0012 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 0.000167279 -0.002466513 -0.003045233 2 6 -0.001710673 -0.001111015 -0.000360001 3 6 -0.000324339 0.000826141 -0.000598588 4 6 -0.000968412 -0.000130152 0.000315493 5 6 0.000877941 -0.000110566 -0.001103856 6 6 0.000339412 0.000226939 -0.000893446 7 6 0.000408306 -0.000495915 0.001164662 8 1 -0.000467114 -0.000353334 -0.000402702 9 1 -0.000328185 -0.000066989 0.000351335 10 1 -0.000058450 0.000005278 0.000518938 11 1 0.000364320 -0.000098738 0.000412970 12 1 0.000313259 -0.000478535 -0.000025784 13 6 0.000917114 -0.000421676 -0.001367785 14 6 -0.001298679 0.000804163 0.000661869 15 6 0.000153490 0.001431077 0.000420461 16 6 -0.000400441 -0.000354342 -0.000089358 17 6 -0.000425199 0.001206764 -0.000339023 18 6 0.000591124 0.000192602 0.000410625 19 6 0.000427628 0.000994641 0.000985110 20 1 -0.000306934 -0.000049771 -0.000161483 21 1 0.000030369 -0.000791548 -0.000070835 22 1 0.000147269 -0.000402581 -0.000004614 23 1 0.000543545 -0.000518575 0.000144208 24 1 0.000086137 -0.001004119 0.000310609 25 8 0.001123620 0.001411643 0.001640930 26 8 0.000081190 0.000118765 -0.001599790 27 1 -0.000262601 0.000741843 0.002120640 28 1 -0.000020976 0.000894514 0.000604648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045233 RMS 0.000833564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003895748 RMS 0.000756268 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.52D-03 DEPred=-4.57D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 5.80D-01 DXNew= 8.4853D-01 1.7386D+00 Trust test= 7.69D-01 RLast= 5.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00680 0.01339 0.01496 0.01598 Eigenvalues --- 0.02084 0.02089 0.02101 0.02109 0.02117 Eigenvalues --- 0.02122 0.02127 0.02128 0.02132 0.02134 Eigenvalues --- 0.02135 0.02135 0.02141 0.02148 0.02151 Eigenvalues --- 0.02156 0.02273 0.02675 0.05964 0.06454 Eigenvalues --- 0.08477 0.15663 0.15991 0.15994 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.18560 0.21323 0.21998 Eigenvalues --- 0.21999 0.22003 0.22032 0.23325 0.23510 Eigenvalues --- 0.24733 0.24848 0.24975 0.28416 0.30797 Eigenvalues --- 0.32120 0.33102 0.33236 0.33253 0.33293 Eigenvalues --- 0.33343 0.33380 0.33385 0.33403 0.33556 Eigenvalues --- 0.34454 0.37661 0.41554 0.41722 0.41782 Eigenvalues --- 0.41837 0.44240 0.45494 0.45613 0.45904 Eigenvalues --- 0.46065 0.46114 0.46243 0.46417 0.47671 Eigenvalues --- 0.56091 0.59671 0.98165 RFO step: Lambda=-1.06189584D-03 EMin= 4.53764309D-03 Quartic linear search produced a step of -0.06098. Iteration 1 RMS(Cart)= 0.11552469 RMS(Int)= 0.00263522 Iteration 2 RMS(Cart)= 0.00558072 RMS(Int)= 0.00012436 Iteration 3 RMS(Cart)= 0.00001237 RMS(Int)= 0.00012425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87482 -0.00066 0.00020 -0.00127 -0.00107 2.87375 R2 2.91918 -0.00366 0.00218 -0.01845 -0.01627 2.90291 R3 2.62810 0.00055 0.00037 -0.00068 -0.00030 2.62780 R4 2.05317 -0.00022 -0.00088 0.00195 0.00108 2.05424 R5 2.61849 -0.00016 -0.00042 0.00117 0.00075 2.61924 R6 2.62892 0.00000 -0.00057 0.00148 0.00091 2.62983 R7 2.62188 0.00015 -0.00059 0.00183 0.00125 2.62312 R8 2.03373 0.00029 -0.00076 0.00294 0.00218 2.03592 R9 2.61497 -0.00088 -0.00047 -0.00059 -0.00106 2.61391 R10 2.03088 0.00052 -0.00091 0.00413 0.00322 2.03410 R11 2.62277 0.00007 -0.00059 0.00150 0.00091 2.62368 R12 2.03072 0.00052 -0.00090 0.00408 0.00318 2.03390 R13 2.61325 -0.00057 -0.00048 0.00029 -0.00019 2.61306 R14 2.03098 0.00045 -0.00089 0.00383 0.00294 2.03392 R15 2.03031 0.00062 -0.00090 0.00437 0.00348 2.03379 R16 2.82709 -0.00132 0.00126 -0.00389 -0.00263 2.82447 R17 2.26706 -0.00163 0.00061 -0.00343 -0.00282 2.26424 R18 2.62532 0.00099 0.00006 0.00253 0.00258 2.62790 R19 2.63612 -0.00071 0.00019 -0.00188 -0.00169 2.63442 R20 2.61692 0.00041 -0.00055 0.00263 0.00207 2.61899 R21 2.02720 -0.00062 -0.00105 -0.00061 -0.00166 2.02554 R22 2.61672 -0.00071 -0.00042 -0.00067 -0.00109 2.61563 R23 2.02956 0.00062 -0.00088 0.00433 0.00345 2.03301 R24 2.62436 -0.00077 -0.00053 -0.00058 -0.00111 2.62325 R25 2.03098 0.00043 -0.00092 0.00389 0.00297 2.03395 R26 2.60869 0.00039 -0.00064 0.00252 0.00188 2.61057 R27 2.02974 0.00062 -0.00088 0.00433 0.00345 2.03319 R28 2.02616 0.00033 -0.00123 0.00461 0.00338 2.02954 R29 1.79991 -0.00138 0.00026 -0.00277 -0.00252 1.79739 A1 1.96544 -0.00390 0.00066 -0.01668 -0.01609 1.94935 A2 1.92232 0.00049 -0.00058 -0.00405 -0.00477 1.91755 A3 1.90343 0.00062 -0.00123 0.00813 0.00699 1.91042 A4 1.89535 0.00197 0.00224 -0.00868 -0.00659 1.88876 A5 1.87318 0.00140 -0.00057 0.01675 0.01623 1.88941 A6 1.90269 -0.00051 -0.00061 0.00561 0.00502 1.90772 A7 2.11985 -0.00077 0.00043 -0.00237 -0.00195 2.11790 A8 2.08598 0.00066 -0.00022 0.00216 0.00193 2.08791 A9 2.07645 0.00013 -0.00017 0.00048 0.00031 2.07675 A10 2.10602 -0.00009 0.00013 -0.00020 -0.00008 2.10594 A11 2.09196 0.00012 -0.00008 0.00096 0.00085 2.09282 A12 2.08485 -0.00002 -0.00003 -0.00049 -0.00054 2.08431 A13 2.09487 -0.00014 -0.00001 -0.00064 -0.00065 2.09423 A14 2.08992 0.00021 0.00001 0.00120 0.00120 2.09112 A15 2.09834 -0.00007 0.00000 -0.00054 -0.00054 2.09780 A16 2.08824 0.00027 -0.00009 0.00111 0.00102 2.08926 A17 2.09743 -0.00011 0.00003 -0.00033 -0.00031 2.09712 A18 2.09747 -0.00016 0.00006 -0.00074 -0.00068 2.09679 A19 2.09727 0.00001 0.00007 -0.00019 -0.00012 2.09715 A20 2.09631 -0.00017 0.00002 -0.00109 -0.00107 2.09524 A21 2.08956 0.00016 -0.00009 0.00133 0.00123 2.09079 A22 2.10334 -0.00018 0.00007 -0.00049 -0.00042 2.10291 A23 2.08765 -0.00001 -0.00001 -0.00051 -0.00053 2.08712 A24 2.09213 0.00019 -0.00005 0.00105 0.00099 2.09313 A25 2.12656 -0.00123 0.00100 0.00292 0.00319 2.12975 A26 2.05737 -0.00129 -0.00004 -0.01151 -0.01228 2.04509 A27 2.09828 0.00257 -0.00090 0.01146 0.00981 2.10809 A28 2.15029 0.00007 0.00072 0.00353 0.00426 2.15455 A29 2.05294 0.00000 0.00037 -0.00505 -0.00468 2.04827 A30 2.07965 -0.00007 -0.00108 0.00160 0.00051 2.08015 A31 2.10203 -0.00027 0.00056 -0.00166 -0.00110 2.10093 A32 2.10261 0.00092 -0.00017 0.00606 0.00590 2.10852 A33 2.07854 -0.00065 -0.00039 -0.00441 -0.00480 2.07374 A34 2.09431 -0.00011 -0.00001 -0.00020 -0.00021 2.09410 A35 2.08790 0.00051 -0.00003 0.00303 0.00301 2.09091 A36 2.10097 -0.00040 0.00004 -0.00283 -0.00279 2.09818 A37 2.09447 0.00041 -0.00005 0.00116 0.00112 2.09559 A38 2.09376 -0.00018 0.00003 -0.00037 -0.00033 2.09343 A39 2.09495 -0.00024 0.00001 -0.00079 -0.00078 2.09417 A40 2.09363 0.00003 -0.00009 -0.00008 -0.00017 2.09346 A41 2.09959 -0.00052 0.00009 -0.00313 -0.00304 2.09655 A42 2.08996 0.00048 0.00000 0.00321 0.00321 2.09317 A43 2.10224 -0.00001 0.00067 -0.00076 -0.00010 2.10215 A44 2.07448 0.00011 -0.00026 0.00053 0.00027 2.07476 A45 2.10646 -0.00010 -0.00041 0.00023 -0.00018 2.10628 A46 1.88866 0.00047 0.00016 0.00156 0.00172 1.89038 D1 2.12960 -0.00006 -0.00930 0.08662 0.07728 2.20688 D2 -1.05808 0.00022 -0.00815 0.09347 0.08527 -0.97281 D3 -2.03513 0.00015 -0.00636 0.06122 0.05491 -1.98022 D4 1.06037 0.00044 -0.00522 0.06807 0.06291 1.12328 D5 0.05222 0.00021 -0.00817 0.07067 0.06249 0.11472 D6 -3.13546 0.00049 -0.00703 0.07752 0.07049 -3.06497 D7 -1.27733 0.00129 0.01398 0.08607 0.09992 -1.17742 D8 1.91177 0.00005 0.01148 0.01644 0.02817 1.93994 D9 2.87211 0.00186 0.01263 0.10834 0.12074 2.99286 D10 -0.22196 0.00061 0.01013 0.03871 0.04900 -0.17297 D11 0.81759 0.00065 0.01247 0.09720 0.10947 0.92706 D12 -2.27649 -0.00060 0.00998 0.02758 0.03772 -2.23876 D13 -2.16966 0.00234 -0.00031 0.06792 0.06760 -2.10206 D14 -0.00993 -0.00089 0.00166 0.03871 0.04038 0.03045 D15 2.02572 0.00159 0.00188 0.05694 0.05883 2.08455 D16 3.11116 0.00028 0.00110 0.00700 0.00809 3.11925 D17 -0.00210 -0.00007 0.00056 -0.00428 -0.00374 -0.00584 D18 0.01541 -0.00002 -0.00004 0.00014 0.00010 0.01551 D19 -3.09785 -0.00037 -0.00058 -0.01114 -0.01172 -3.10957 D20 -3.11719 -0.00011 -0.00084 -0.00261 -0.00346 -3.12065 D21 0.01164 0.00000 -0.00086 0.00260 0.00173 0.01337 D22 -0.02053 0.00014 0.00028 0.00400 0.00428 -0.01625 D23 3.10830 0.00025 0.00027 0.00920 0.00947 3.11777 D24 -0.00065 -0.00010 -0.00017 -0.00376 -0.00393 -0.00459 D25 -3.13160 -0.00019 -0.00049 -0.00552 -0.00600 -3.13760 D26 3.11272 0.00025 0.00036 0.00751 0.00786 3.12058 D27 -0.01823 0.00017 0.00005 0.00575 0.00579 -0.01244 D28 -0.00919 0.00010 0.00015 0.00323 0.00338 -0.00581 D29 -3.14040 -0.00002 -0.00013 -0.00039 -0.00051 -3.14091 D30 3.12171 0.00018 0.00046 0.00501 0.00547 3.12718 D31 -0.00950 0.00006 0.00019 0.00139 0.00157 -0.00793 D32 0.00408 0.00002 0.00009 0.00088 0.00097 0.00505 D33 -3.12814 -0.00016 -0.00014 -0.00590 -0.00604 -3.13419 D34 3.13528 0.00015 0.00037 0.00450 0.00487 3.14015 D35 0.00306 -0.00004 0.00013 -0.00228 -0.00215 0.00091 D36 0.01093 -0.00015 -0.00031 -0.00453 -0.00484 0.00609 D37 -3.11787 -0.00025 -0.00029 -0.00974 -0.01004 -3.12791 D38 -3.14000 0.00004 -0.00007 0.00221 0.00215 -3.13785 D39 0.01439 -0.00007 -0.00006 -0.00299 -0.00305 0.01134 D40 -0.05630 -0.00039 0.00106 -0.04403 -0.04324 -0.09954 D41 3.11210 -0.00063 0.00034 -0.04776 -0.04769 3.06441 D42 3.03669 0.00079 0.00361 0.02658 0.03046 3.06714 D43 -0.07810 0.00054 0.00289 0.02285 0.02601 -0.05208 D44 -3.12127 0.00000 -0.00052 0.00402 0.00348 -3.11779 D45 0.02321 0.00007 -0.00057 0.00515 0.00457 0.02777 D46 -0.00688 0.00025 0.00022 0.00771 0.00793 0.00106 D47 3.13760 0.00031 0.00017 0.00884 0.00901 -3.13657 D48 3.12511 -0.00002 0.00052 -0.00408 -0.00357 3.12155 D49 -0.01716 0.00009 0.00066 -0.00083 -0.00017 -0.01733 D50 0.00921 -0.00025 -0.00019 -0.00769 -0.00788 0.00133 D51 -3.13306 -0.00015 -0.00004 -0.00445 -0.00449 -3.13755 D52 -0.00057 -0.00006 -0.00002 -0.00184 -0.00186 -0.00243 D53 -3.13952 -0.00008 -0.00008 -0.00284 -0.00292 3.14074 D54 3.13819 -0.00011 0.00003 -0.00294 -0.00291 3.13528 D55 -0.00077 -0.00013 -0.00004 -0.00393 -0.00397 -0.00474 D56 0.00579 -0.00014 -0.00021 -0.00416 -0.00437 0.00142 D57 -3.13871 -0.00002 -0.00004 -0.00091 -0.00095 -3.13966 D58 -3.13846 -0.00012 -0.00014 -0.00315 -0.00329 3.14143 D59 0.00023 0.00000 0.00002 0.00010 0.00012 0.00035 D60 -0.00347 0.00014 0.00023 0.00418 0.00442 0.00095 D61 3.13733 0.00011 0.00022 0.00272 0.00294 3.14027 D62 3.14103 0.00002 0.00007 0.00092 0.00100 -3.14116 D63 -0.00135 -0.00001 0.00005 -0.00054 -0.00048 -0.00184 D64 -0.00408 0.00006 -0.00004 0.00179 0.00175 -0.00233 D65 3.13820 -0.00005 -0.00019 -0.00152 -0.00171 3.13649 D66 3.13830 0.00009 -0.00002 0.00324 0.00323 3.14153 D67 -0.00260 -0.00002 -0.00017 -0.00006 -0.00023 -0.00283 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.607650 0.001800 NO RMS Displacement 0.117746 0.001200 NO Predicted change in Energy=-5.892995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091008 -0.000759 0.077388 2 6 0 0.018670 0.042641 1.595770 3 6 0 1.156835 0.217802 2.367143 4 6 0 1.071087 0.281697 3.751114 5 6 0 -0.159785 0.175660 4.373220 6 6 0 -1.306103 0.012422 3.607101 7 6 0 -1.217309 -0.049925 2.228591 8 1 0 -2.109567 -0.163847 1.637674 9 1 0 -2.267437 -0.063827 4.085069 10 1 0 -0.229429 0.225477 5.446103 11 1 0 1.963352 0.421751 4.336672 12 1 0 2.117794 0.320970 1.891099 13 6 0 -0.573561 -1.265629 -0.486728 14 6 0 -0.002571 -2.628491 -0.261924 15 6 0 1.217677 -2.854302 0.365649 16 6 0 1.700242 -4.144774 0.515866 17 6 0 0.965012 -5.217683 0.042442 18 6 0 -0.254751 -5.002508 -0.584363 19 6 0 -0.734389 -3.715965 -0.736576 20 1 0 -1.674354 -3.535601 -1.223797 21 1 0 -0.826424 -5.835762 -0.953787 22 1 0 1.339522 -6.219754 0.161025 23 1 0 2.645773 -4.308798 1.002143 24 1 0 1.799609 -2.037743 0.744454 25 8 0 -1.592788 -1.121249 -1.099893 26 8 0 -0.557109 1.106719 -0.458451 27 1 0 -1.263550 0.798770 -1.015920 28 1 0 1.131925 0.005608 -0.235893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520723 0.000000 3 C 2.535100 1.386043 0.000000 4 C 3.812689 2.410443 1.388097 0.000000 5 C 4.306760 2.786353 2.399918 1.383222 0.000000 6 C 3.796178 2.408607 2.765093 2.396723 1.388391 7 C 2.518289 1.391644 2.393206 2.768538 2.401807 8 H 2.702521 2.138642 3.368555 3.844697 3.376407 9 H 4.650563 3.381453 3.841383 3.372929 2.140697 10 H 5.383025 3.862647 3.376652 2.137168 1.076295 11 H 4.671797 3.382020 2.138016 1.076397 2.137664 12 H 2.738780 2.137992 1.077360 2.134665 3.371855 13 C 1.536156 2.529646 3.652316 4.801915 5.086021 14 C 2.651200 3.253678 4.044452 5.072120 5.419643 15 C 3.081426 3.367952 3.667084 4.617073 5.209482 16 C 4.467075 4.639863 4.770177 5.518724 6.083176 17 C 5.289745 5.565914 5.914856 6.633904 7.007778 18 C 5.057169 5.502842 6.160812 6.962545 7.169385 19 C 3.891859 4.487098 5.355774 6.275380 6.448637 20 H 4.159891 4.860052 5.915953 6.845359 6.884328 21 H 5.996021 6.462975 7.183838 7.947323 8.059690 22 H 6.343633 6.559019 6.807529 7.431666 7.803321 23 H 5.093250 5.117527 4.956840 5.577555 6.272613 24 H 2.741094 2.867835 2.851974 3.866594 4.680418 25 O 2.340226 3.349334 4.623183 5.709357 5.804346 26 O 1.390570 2.384032 3.422245 4.588259 4.936575 27 H 1.915567 3.006119 4.200108 5.333152 5.536189 28 H 1.087058 2.143758 2.611789 3.997018 4.789713 6 7 8 9 10 6 C 0.000000 7 C 1.382774 0.000000 8 H 2.134308 1.076237 0.000000 9 H 1.076304 2.132949 2.454520 0.000000 10 H 2.141622 3.377001 4.265046 2.467709 0.000000 11 H 3.374783 3.844879 4.920995 4.265989 2.465288 12 H 3.842257 3.372592 4.262612 4.918519 4.261059 13 C 4.350801 3.043895 2.843646 5.021440 6.127014 14 C 4.862403 3.785135 3.757974 5.532039 6.385778 15 C 5.009450 4.155026 4.463984 5.810926 6.114750 16 C 5.989668 5.311621 5.623245 6.718319 6.865126 17 C 6.724489 6.020588 6.126913 7.304367 7.762359 18 C 6.619912 5.776444 5.638301 7.088376 7.981165 19 C 5.752847 4.739754 4.488398 6.239920 7.349521 20 H 6.005135 4.927251 4.443664 6.370950 7.792372 21 H 7.431894 6.614849 6.366533 7.796269 8.834795 22 H 7.597025 6.991351 7.123954 8.142709 8.481430 23 H 6.409062 5.879249 6.340172 7.187756 6.969592 24 H 4.695036 3.905876 4.426170 5.621112 5.598629 25 O 4.850071 3.516749 2.945837 5.334521 6.820739 26 O 4.276353 2.998980 2.901414 4.993893 5.978939 27 H 4.689615 3.353994 2.946853 5.269910 6.569308 28 H 4.551113 3.405240 3.747831 5.498290 5.846939 11 12 13 14 15 11 H 0.000000 12 H 2.452517 0.000000 13 C 5.705118 3.926162 0.000000 14 C 5.857979 4.222650 1.494644 0.000000 15 C 5.201691 3.635872 2.541450 1.390627 0.000000 16 C 5.959945 4.691321 3.803269 2.409076 1.385912 17 C 7.158234 5.951732 4.273870 2.780786 2.398723 18 C 7.652396 6.332165 3.751725 2.409050 2.772247 19 C 7.080702 5.597898 2.468286 1.394077 2.401650 20 H 7.733845 6.241482 2.628267 2.131409 3.369621 21 H 8.656112 7.393724 4.600891 3.382898 3.848164 22 H 7.869865 6.810282 5.350031 3.857107 3.373867 23 H 5.827768 4.743813 4.673513 3.381571 2.135448 24 H 4.356599 2.641886 2.782787 2.147005 1.071871 25 O 6.677067 4.979403 1.198182 2.345796 3.612479 26 O 5.460322 3.645942 2.372573 3.781260 4.417997 27 H 6.261413 4.484701 2.240061 3.728900 4.627112 28 H 4.666133 2.365478 2.141878 2.868141 2.923746 16 17 18 19 20 16 C 0.000000 17 C 1.384134 0.000000 18 C 2.401710 1.388167 0.000000 19 C 2.771266 2.397914 1.381454 0.000000 20 H 3.845181 3.376242 2.139150 1.073987 0.000000 21 H 3.376887 2.140966 1.075916 2.132884 2.466299 22 H 2.135784 1.076321 2.139859 3.372796 4.266832 23 H 1.075824 2.138237 3.378058 3.847088 4.920989 24 H 2.121723 3.361754 3.843954 3.380980 4.264505 25 O 4.753570 4.962664 4.137667 2.757063 2.418904 26 O 5.798544 6.524247 6.118000 4.833948 4.835816 27 H 5.963981 6.502640 5.904130 4.554215 4.358755 28 H 4.256031 5.233364 5.208217 4.193317 4.625074 21 22 23 24 25 21 H 0.000000 22 H 2.466086 0.000000 23 H 4.267720 2.462829 0.000000 24 H 4.919860 4.247504 2.437230 0.000000 25 O 4.778628 6.015240 5.704772 3.968619 0.000000 26 O 6.965337 7.593297 6.459072 4.109591 2.539276 27 H 6.649207 7.577656 6.741116 4.530747 1.949853 28 H 6.202588 6.241456 4.736936 2.362660 3.072518 26 27 28 26 O 0.000000 27 H 0.951138 0.000000 28 H 2.028500 2.641183 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 0.695593 1.277650 -0.899245 2 6 0 1.614423 0.220040 -0.307798 3 6 0 2.119012 -0.812026 -1.083264 4 6 0 2.977738 -1.754798 -0.535010 5 6 0 3.342134 -1.666612 0.796433 6 6 0 2.850871 -0.628756 1.576912 7 6 0 1.996337 0.309280 1.027437 8 1 0 1.627754 1.119433 1.632486 9 1 0 3.136233 -0.550941 2.611776 10 1 0 4.008300 -2.395800 1.224122 11 1 0 3.364452 -2.548529 -1.150700 12 1 0 1.856660 -0.878197 -2.126096 13 6 0 -0.609315 1.407718 -0.099200 14 6 0 -1.628575 0.315154 -0.062162 15 6 0 -1.538966 -0.842891 -0.826849 16 6 0 -2.536040 -1.803402 -0.763499 17 6 0 -3.627331 -1.613881 0.066557 18 6 0 -3.725174 -0.461720 0.834643 19 6 0 -2.732661 0.496961 0.769337 20 1 0 -2.798669 1.394865 1.354881 21 1 0 -4.573666 -0.312926 1.479250 22 1 0 -4.400439 -2.361052 0.116623 23 1 0 -2.457713 -2.695491 -1.359687 24 1 0 -0.699366 -1.011506 -1.471479 25 8 0 -0.771562 2.419080 0.522462 26 8 0 1.333155 2.513443 -0.894994 27 1 0 0.812593 3.116461 -0.375332 28 1 0 0.442848 1.007192 -1.921335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8353081 0.3812509 0.3119895 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1016.0014196993 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.869599192 A.U. after 14 cycles Convg = 0.5299D-08 -V/T = 2.0012 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 -0.001316083 0.001223717 -0.001861225 2 6 0.000113881 -0.001316668 0.001099859 3 6 0.000067643 0.000342617 -0.000253011 4 6 0.000108010 0.000242560 0.000260006 5 6 0.000132157 0.000022607 0.000343371 6 6 -0.000404834 -0.000074582 -0.000176342 7 6 0.000115309 -0.000035909 0.000397256 8 1 0.000369250 0.000068042 0.000626835 9 1 0.000676918 0.000092317 -0.000296688 10 1 -0.000011631 -0.000050536 -0.000745192 11 1 -0.000642448 -0.000126291 -0.000404923 12 1 -0.000520853 -0.000288692 0.000034053 13 6 -0.000470503 -0.002031229 0.005558622 14 6 -0.000101281 0.000266458 -0.001814356 15 6 0.000500611 -0.000213136 -0.000436213 16 6 0.000295003 0.000741403 0.000295496 17 6 -0.000369781 -0.000499656 -0.000137779 18 6 -0.000406939 -0.000541495 -0.000131182 19 6 -0.000172409 -0.000446405 -0.000308155 20 1 0.000927273 -0.000264360 0.000404776 21 1 0.000397914 0.000566705 0.000335367 22 1 -0.000254473 0.000673976 -0.000137926 23 1 -0.000712766 0.000188055 -0.000333809 24 1 -0.000015236 0.000281345 0.000020371 25 8 -0.001270638 -0.002099001 -0.003015222 26 8 0.003920106 0.003131091 -0.000672534 27 1 -0.000573401 -0.000520635 0.000614643 28 1 -0.000380796 0.000667705 0.000733904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005558622 RMS 0.001090614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004166980 RMS 0.000878867 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.54D-04 DEPred=-5.89D-04 R= 4.32D-01 Trust test= 4.32D-01 RLast= 2.97D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00476 0.00563 0.01375 0.01480 0.01948 Eigenvalues --- 0.02085 0.02096 0.02103 0.02110 0.02120 Eigenvalues --- 0.02125 0.02127 0.02132 0.02133 0.02135 Eigenvalues --- 0.02135 0.02138 0.02147 0.02149 0.02156 Eigenvalues --- 0.02181 0.02325 0.02725 0.06355 0.07269 Eigenvalues --- 0.08417 0.15545 0.15919 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16156 0.18529 0.20405 0.21989 Eigenvalues --- 0.21999 0.22009 0.22017 0.23290 0.23511 Eigenvalues --- 0.24655 0.24866 0.25804 0.28930 0.31297 Eigenvalues --- 0.32119 0.33164 0.33236 0.33254 0.33293 Eigenvalues --- 0.33345 0.33378 0.33385 0.33402 0.33452 Eigenvalues --- 0.37164 0.37809 0.41644 0.41758 0.41804 Eigenvalues --- 0.41884 0.44515 0.45493 0.45559 0.45923 Eigenvalues --- 0.46059 0.46124 0.46237 0.46475 0.49527 Eigenvalues --- 0.57619 0.59499 0.99027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.04644662D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63865 0.36135 Iteration 1 RMS(Cart)= 0.03292533 RMS(Int)= 0.00039577 Iteration 2 RMS(Cart)= 0.00078044 RMS(Int)= 0.00002037 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87375 0.00085 0.00039 0.00048 0.00087 2.87462 R2 2.90291 0.00339 0.00588 -0.00563 0.00025 2.90316 R3 2.62780 0.00054 0.00011 0.00085 0.00096 2.62876 R4 2.05424 -0.00057 -0.00039 0.00038 -0.00001 2.05423 R5 2.61924 -0.00067 -0.00027 -0.00006 -0.00033 2.61891 R6 2.62983 -0.00017 -0.00033 0.00080 0.00047 2.63029 R7 2.62312 -0.00033 -0.00045 0.00083 0.00038 2.62350 R8 2.03592 -0.00051 -0.00079 0.00130 0.00051 2.03643 R9 2.61391 -0.00054 0.00038 -0.00115 -0.00077 2.61314 R10 2.03410 -0.00077 -0.00116 0.00164 0.00048 2.03458 R11 2.62368 -0.00045 -0.00033 0.00044 0.00011 2.62379 R12 2.03390 -0.00074 -0.00115 0.00166 0.00051 2.03441 R13 2.61306 -0.00068 0.00007 -0.00071 -0.00064 2.61242 R14 2.03392 -0.00074 -0.00106 0.00148 0.00042 2.03434 R15 2.03379 -0.00066 -0.00126 0.00202 0.00077 2.03456 R16 2.82447 -0.00099 0.00095 -0.00560 -0.00466 2.81981 R17 2.26424 0.00237 0.00102 -0.00063 0.00039 2.26462 R18 2.62790 -0.00048 -0.00093 0.00124 0.00031 2.62822 R19 2.63442 0.00008 0.00061 -0.00112 -0.00051 2.63391 R20 2.61899 -0.00094 -0.00075 0.00056 -0.00019 2.61880 R21 2.02554 0.00021 0.00060 0.00026 0.00086 2.02641 R22 2.61563 0.00025 0.00039 -0.00013 0.00026 2.61590 R23 2.03301 -0.00081 -0.00125 0.00173 0.00048 2.03349 R24 2.62325 -0.00053 0.00040 -0.00114 -0.00074 2.62251 R25 2.03395 -0.00073 -0.00107 0.00153 0.00046 2.03441 R26 2.61057 -0.00049 -0.00068 0.00119 0.00051 2.61108 R27 2.03319 -0.00077 -0.00125 0.00180 0.00056 2.03374 R28 2.02954 -0.00104 -0.00122 0.00140 0.00018 2.02972 R29 1.79739 0.00023 0.00091 -0.00185 -0.00094 1.79645 A1 1.94935 -0.00193 0.00581 -0.01541 -0.00961 1.93974 A2 1.91755 -0.00002 0.00172 0.00234 0.00414 1.92169 A3 1.91042 0.00006 -0.00252 -0.00258 -0.00515 1.90526 A4 1.88876 0.00391 0.00238 0.01554 0.01798 1.90674 A5 1.88941 -0.00028 -0.00586 0.00789 0.00197 1.89138 A6 1.90772 -0.00174 -0.00181 -0.00755 -0.00940 1.89832 A7 2.11790 -0.00108 0.00070 -0.00464 -0.00393 2.11397 A8 2.08791 0.00125 -0.00070 0.00474 0.00404 2.09196 A9 2.07675 -0.00017 -0.00011 -0.00012 -0.00023 2.07653 A10 2.10594 0.00010 0.00003 0.00016 0.00019 2.10613 A11 2.09282 -0.00028 -0.00031 -0.00029 -0.00060 2.09222 A12 2.08431 0.00018 0.00020 0.00029 0.00049 2.08480 A13 2.09423 0.00000 0.00023 -0.00048 -0.00024 2.09398 A14 2.09112 0.00001 -0.00043 0.00097 0.00054 2.09166 A15 2.09780 -0.00001 0.00019 -0.00047 -0.00028 2.09752 A16 2.08926 -0.00005 -0.00037 0.00062 0.00026 2.08952 A17 2.09712 0.00009 0.00011 0.00006 0.00018 2.09730 A18 2.09679 -0.00004 0.00025 -0.00067 -0.00043 2.09636 A19 2.09715 0.00004 0.00004 -0.00004 0.00000 2.09715 A20 2.09524 -0.00006 0.00039 -0.00101 -0.00062 2.09462 A21 2.09079 0.00002 -0.00044 0.00106 0.00062 2.09141 A22 2.10291 0.00008 0.00015 -0.00013 0.00002 2.10293 A23 2.08712 0.00028 0.00019 0.00085 0.00104 2.08816 A24 2.09313 -0.00037 -0.00036 -0.00070 -0.00106 2.09207 A25 2.12975 -0.00250 -0.00115 -0.00585 -0.00704 2.12271 A26 2.04509 0.00417 0.00444 0.00233 0.00673 2.05182 A27 2.10809 -0.00164 -0.00355 0.00395 0.00037 2.10845 A28 2.15455 -0.00166 -0.00154 -0.00248 -0.00402 2.15053 A29 2.04827 0.00148 0.00169 0.00096 0.00265 2.05092 A30 2.08015 0.00019 -0.00018 0.00156 0.00138 2.08154 A31 2.10093 -0.00020 0.00040 -0.00174 -0.00134 2.09958 A32 2.10852 -0.00009 -0.00213 0.00426 0.00212 2.11064 A33 2.07374 0.00029 0.00173 -0.00252 -0.00079 2.07294 A34 2.09410 0.00010 0.00008 0.00007 0.00015 2.09425 A35 2.09091 -0.00012 -0.00109 0.00186 0.00077 2.09168 A36 2.09818 0.00002 0.00101 -0.00193 -0.00092 2.09726 A37 2.09559 0.00016 -0.00040 0.00130 0.00090 2.09649 A38 2.09343 -0.00005 0.00012 -0.00041 -0.00028 2.09314 A39 2.09417 -0.00011 0.00028 -0.00090 -0.00061 2.09355 A40 2.09346 -0.00029 0.00006 -0.00077 -0.00071 2.09275 A41 2.09655 0.00011 0.00110 -0.00211 -0.00101 2.09554 A42 2.09317 0.00018 -0.00116 0.00288 0.00172 2.09489 A43 2.10215 0.00004 0.00004 -0.00043 -0.00039 2.10176 A44 2.07476 0.00008 -0.00010 0.00119 0.00109 2.07585 A45 2.10628 -0.00011 0.00006 -0.00077 -0.00070 2.10558 A46 1.89038 -0.00087 -0.00062 -0.00229 -0.00291 1.88747 D1 2.20688 -0.00162 -0.02792 0.05906 0.03118 2.23806 D2 -0.97281 -0.00175 -0.03081 0.05857 0.02780 -0.94501 D3 -1.98022 0.00203 -0.01984 0.07016 0.05029 -1.92993 D4 1.12328 0.00190 -0.02273 0.06967 0.04691 1.17019 D5 0.11472 -0.00008 -0.02258 0.06071 0.03811 0.15282 D6 -3.06497 -0.00021 -0.02547 0.06022 0.03473 -3.03024 D7 -1.17742 -0.00018 -0.03610 -0.01883 -0.05494 -1.23236 D8 1.93994 0.00130 -0.01018 0.00119 -0.00906 1.93088 D9 2.99286 -0.00154 -0.04363 -0.02243 -0.06597 2.92688 D10 -0.17297 -0.00007 -0.01770 -0.00240 -0.02010 -0.19306 D11 0.92706 -0.00148 -0.03956 -0.02638 -0.06592 0.86114 D12 -2.23876 0.00000 -0.01363 -0.00636 -0.02004 -2.25880 D13 -2.10206 0.00010 -0.02443 0.06221 0.03774 -2.06432 D14 0.03045 0.00020 -0.01459 0.05457 0.04005 0.07049 D15 2.08455 0.00112 -0.02126 0.06863 0.04734 2.13189 D16 3.11925 -0.00014 -0.00292 0.00066 -0.00226 3.11699 D17 -0.00584 -0.00019 0.00135 -0.01016 -0.00880 -0.01463 D18 0.01551 -0.00004 -0.00004 0.00104 0.00100 0.01651 D19 -3.10957 -0.00009 0.00424 -0.00978 -0.00554 -3.11511 D20 -3.12065 0.00016 0.00125 0.00247 0.00374 -3.11692 D21 0.01337 0.00011 -0.00062 0.00563 0.00502 0.01838 D22 -0.01625 0.00001 -0.00155 0.00189 0.00035 -0.01591 D23 3.11777 -0.00004 -0.00342 0.00505 0.00163 3.11939 D24 -0.00459 0.00004 0.00142 -0.00292 -0.00150 -0.00608 D25 -3.13760 -0.00001 0.00217 -0.00584 -0.00367 -3.14127 D26 3.12058 0.00008 -0.00284 0.00784 0.00501 3.12558 D27 -0.01244 0.00003 -0.00209 0.00492 0.00283 -0.00960 D28 -0.00581 -0.00002 -0.00122 0.00185 0.00063 -0.00518 D29 -3.14091 -0.00002 0.00018 -0.00087 -0.00069 3.14159 D30 3.12718 0.00004 -0.00198 0.00479 0.00282 3.12999 D31 -0.00793 0.00003 -0.00057 0.00207 0.00150 -0.00643 D32 0.00505 -0.00001 -0.00035 0.00106 0.00071 0.00576 D33 -3.13419 0.00003 0.00218 -0.00343 -0.00125 -3.13544 D34 3.14015 -0.00001 -0.00176 0.00378 0.00203 -3.14101 D35 0.00091 0.00003 0.00078 -0.00071 0.00007 0.00099 D36 0.00609 0.00001 0.00175 -0.00295 -0.00120 0.00489 D37 -3.12791 0.00006 0.00363 -0.00613 -0.00249 -3.13040 D38 -3.13785 -0.00002 -0.00078 0.00153 0.00075 -3.13710 D39 0.01134 0.00002 0.00110 -0.00165 -0.00054 0.01079 D40 -0.09954 0.00054 0.01563 0.00021 0.01589 -0.08366 D41 3.06441 0.00058 0.01723 -0.00215 0.01513 3.07955 D42 3.06714 -0.00107 -0.01101 -0.02050 -0.03155 3.03559 D43 -0.05208 -0.00103 -0.00940 -0.02285 -0.03230 -0.08439 D44 -3.11779 -0.00012 -0.00126 -0.00078 -0.00203 -3.11982 D45 0.02777 -0.00002 -0.00165 0.00254 0.00090 0.02867 D46 0.00106 -0.00015 -0.00287 0.00161 -0.00126 -0.00020 D47 -3.13657 -0.00005 -0.00326 0.00493 0.00168 -3.13490 D48 3.12155 0.00011 0.00129 0.00150 0.00279 3.12434 D49 -0.01733 0.00002 0.00006 0.00122 0.00129 -0.01604 D50 0.00133 0.00017 0.00285 -0.00071 0.00214 0.00347 D51 -3.13755 0.00008 0.00162 -0.00098 0.00064 -3.13691 D52 -0.00243 0.00004 0.00067 -0.00009 0.00059 -0.00184 D53 3.14074 0.00006 0.00106 -0.00045 0.00061 3.14135 D54 3.13528 -0.00005 0.00105 -0.00333 -0.00228 3.13300 D55 -0.00474 -0.00003 0.00143 -0.00369 -0.00226 -0.00699 D56 0.00142 0.00004 0.00158 -0.00235 -0.00078 0.00064 D57 -3.13966 0.00000 0.00034 -0.00086 -0.00052 -3.14018 D58 3.14143 0.00001 0.00119 -0.00199 -0.00080 3.14063 D59 0.00035 -0.00002 -0.00004 -0.00049 -0.00054 -0.00019 D60 0.00095 -0.00001 -0.00160 0.00326 0.00166 0.00261 D61 3.14027 -0.00001 -0.00106 0.00211 0.00104 3.14132 D62 -3.14116 0.00003 -0.00036 0.00176 0.00140 -3.13975 D63 -0.00184 0.00003 0.00017 0.00061 0.00079 -0.00105 D64 -0.00233 -0.00010 -0.00063 -0.00172 -0.00235 -0.00468 D65 3.13649 0.00000 0.00062 -0.00143 -0.00081 3.13568 D66 3.14153 -0.00010 -0.00117 -0.00056 -0.00173 3.13980 D67 -0.00283 0.00000 0.00008 -0.00028 -0.00020 -0.00302 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.132249 0.001800 NO RMS Displacement 0.033225 0.001200 NO Predicted change in Energy=-3.071883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.103243 -0.021850 0.089252 2 6 0 0.016175 0.038006 1.606760 3 6 0 1.148731 0.229312 2.382225 4 6 0 1.054731 0.311523 3.764895 5 6 0 -0.179131 0.209481 4.380806 6 6 0 -1.320391 0.031118 3.610410 7 6 0 -1.223263 -0.051016 2.233842 8 1 0 -2.112364 -0.178985 1.640308 9 1 0 -2.283985 -0.043211 4.084609 10 1 0 -0.255556 0.272806 5.452787 11 1 0 1.943236 0.460629 4.354390 12 1 0 2.112714 0.324801 1.910092 13 6 0 -0.590069 -1.279579 -0.456291 14 6 0 -0.011119 -2.640468 -0.257793 15 6 0 1.225392 -2.862789 0.338796 16 6 0 1.716862 -4.151906 0.469588 17 6 0 0.975179 -5.225430 0.007347 18 6 0 -0.260336 -5.013450 -0.588041 19 6 0 -0.748966 -3.727983 -0.722110 20 1 0 -1.701257 -3.549937 -1.185894 21 1 0 -0.836115 -5.848684 -0.947335 22 1 0 1.357367 -6.226555 0.110655 23 1 0 2.674568 -4.315529 0.932160 24 1 0 1.812617 -2.046326 0.710876 25 8 0 -1.607714 -1.129241 -1.071049 26 8 0 -0.488809 1.106615 -0.468552 27 1 0 -1.221014 0.822608 -1.004216 28 1 0 1.148649 -0.051060 -0.207323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521182 0.000000 3 C 2.532559 1.385867 0.000000 4 C 3.811406 2.410592 1.388298 0.000000 5 C 4.307051 2.786194 2.399571 1.382814 0.000000 6 C 3.798433 2.408541 2.764830 2.396601 1.388452 7 C 2.521851 1.391892 2.393106 2.768540 2.401567 8 H 2.709129 2.139834 3.369256 3.845122 3.376185 9 H 4.654266 3.381873 3.841344 3.372696 2.140560 10 H 5.383593 3.862757 3.376725 2.137132 1.076566 11 H 4.670093 3.382550 2.138734 1.076651 2.137338 12 H 2.733789 2.137694 1.077632 2.135368 3.371985 13 C 1.536288 2.521854 3.654771 4.801602 5.077764 14 C 2.643989 3.263668 4.068240 5.102186 5.446746 15 C 3.064706 3.388886 3.707096 4.673707 5.267768 16 C 4.450369 4.662710 4.814148 5.587456 6.157445 17 C 5.276762 5.584046 5.951838 6.692036 7.070915 18 C 5.050444 5.514601 6.188255 7.002342 7.209372 19 C 3.888442 4.493523 5.375716 6.301122 6.470555 20 H 4.162885 4.860229 5.927615 6.856869 6.887543 21 H 5.992403 6.473246 7.208856 7.983016 8.094571 22 H 6.330217 6.578895 6.847026 7.496100 7.875124 23 H 5.075222 5.145426 5.008636 5.661966 6.364941 24 H 2.721558 2.893830 2.900462 3.932032 4.745958 25 O 2.345205 3.342177 4.622635 5.705328 5.792733 26 O 1.391081 2.388275 3.402665 4.575671 4.941359 27 H 1.913749 2.993899 4.175605 5.308921 5.519049 28 H 1.087053 2.140404 2.604681 3.989837 4.783493 6 7 8 9 10 6 C 0.000000 7 C 1.382432 0.000000 8 H 2.133698 1.076643 0.000000 9 H 1.076524 2.133198 2.454078 0.000000 10 H 2.141644 3.376822 4.264604 2.467043 0.000000 11 H 3.374796 3.845156 4.921711 4.265681 2.465044 12 H 3.842335 3.372654 4.263551 4.918833 4.261701 13 C 4.334669 3.024420 2.815034 5.001773 6.118742 14 C 4.880016 3.792466 3.751921 5.546901 6.415422 15 C 5.055607 4.182484 4.476310 5.856352 6.178841 16 C 6.048749 5.345487 5.640715 6.779125 6.949877 17 C 6.773699 6.046899 6.137270 7.355379 7.835695 18 C 6.648186 5.789301 5.636275 7.115623 8.027212 19 C 5.764381 4.741592 4.476076 6.248069 7.374220 20 H 5.997795 4.915844 4.418116 6.357272 7.795864 21 H 7.455174 6.624403 6.361619 7.817947 8.875316 22 H 7.653571 7.021741 7.138065 8.202774 8.566305 23 H 6.482750 5.922291 6.366096 7.264838 7.076335 24 H 4.747505 3.939194 4.444804 5.672450 5.669342 25 O 4.831671 3.497524 2.917039 5.312026 6.808415 26 O 4.299553 3.030258 2.955670 5.027528 5.984305 27 H 4.683066 3.353840 2.964995 5.270265 6.551891 28 H 4.547306 3.403711 3.750241 5.495791 5.840679 11 12 13 14 15 11 H 0.000000 12 H 2.453928 0.000000 13 C 5.708644 3.934316 0.000000 14 C 5.891395 4.243019 1.492180 0.000000 15 C 5.261692 3.662928 2.536654 1.390792 0.000000 16 C 6.034767 4.719391 3.798611 2.408204 1.385812 17 C 7.222547 5.976578 4.270210 2.779408 2.398862 18 C 7.697330 6.353657 3.750716 2.408780 2.773402 19 C 7.110785 5.616293 2.467911 1.393807 2.402534 20 H 7.749949 6.256604 2.630890 2.131918 3.370775 21 H 8.697155 7.414336 4.601997 3.383598 3.849612 22 H 7.941722 6.835845 5.346635 3.855973 3.374076 23 H 5.920995 4.775425 4.669329 3.381527 2.136035 24 H 4.424599 2.674027 2.779043 2.148799 1.072328 25 O 6.676251 4.984278 1.198387 2.343994 3.608232 26 O 5.439937 3.610693 2.388373 3.783284 4.398461 27 H 6.233632 4.455866 2.262190 3.743513 4.622849 28 H 4.658585 2.356722 2.143451 2.837717 2.865301 16 17 18 19 20 16 C 0.000000 17 C 1.384274 0.000000 18 C 2.402113 1.387774 0.000000 19 C 2.771311 2.397317 1.381724 0.000000 20 H 3.845325 3.375560 2.139054 1.074083 0.000000 21 H 3.377042 2.140244 1.076210 2.134407 2.467715 22 H 2.135939 1.076565 2.139336 3.372388 4.266204 23 H 1.076078 2.138018 3.378130 3.847389 4.921394 24 H 2.121522 3.361987 3.845535 3.382769 4.266836 25 O 4.750039 4.961153 4.139542 2.759106 2.425224 26 O 5.779026 6.516482 6.125494 4.848227 4.864986 27 H 5.962298 6.513469 5.929222 4.583698 4.402589 28 H 4.194998 5.181725 5.172572 4.169617 4.617543 21 22 23 24 25 21 H 0.000000 22 H 2.464445 0.000000 23 H 4.267078 2.462094 0.000000 24 H 4.921723 4.247567 2.437459 0.000000 25 O 4.783703 6.014211 5.701159 3.964211 0.000000 26 O 6.980403 7.584143 6.431842 4.077825 2.571770 27 H 6.682628 7.588259 6.732425 4.513894 1.990909 28 H 6.172466 6.187197 4.670389 2.294565 3.083186 26 27 28 26 O 0.000000 27 H 0.950642 0.000000 28 H 2.022307 2.648327 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 0.682296 1.252553 -0.903241 2 6 0 1.616424 0.212240 -0.303950 3 6 0 2.135765 -0.814114 -1.076937 4 6 0 3.010454 -1.741651 -0.527425 5 6 0 3.377119 -1.642294 0.802184 6 6 0 2.871872 -0.609245 1.580215 7 6 0 2.000545 0.312343 1.030139 8 1 0 1.619697 1.117523 1.634952 9 1 0 3.158633 -0.524111 2.614345 10 1 0 4.055194 -2.359888 1.231448 11 1 0 3.406164 -2.533490 -1.140274 12 1 0 1.867347 -0.890844 -2.117780 13 6 0 -0.602479 1.387975 -0.071861 14 6 0 -1.635626 0.311588 -0.047383 15 6 0 -1.563445 -0.831801 -0.835898 16 6 0 -2.570981 -1.781860 -0.783615 17 6 0 -3.654352 -1.595975 0.057794 18 6 0 -3.734307 -0.458888 0.849348 19 6 0 -2.731845 0.490448 0.794645 20 1 0 -2.784400 1.377449 1.398069 21 1 0 -4.577099 -0.315134 1.503002 22 1 0 -4.435835 -2.335308 0.098570 23 1 0 -2.507828 -2.663714 -1.397039 24 1 0 -0.729343 -0.999440 -1.488629 25 8 0 -0.760062 2.404024 0.543722 26 8 0 1.319651 2.487397 -0.966856 27 1 0 0.833878 3.099502 -0.425496 28 1 0 0.408232 0.948185 -1.910184 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8424278 0.3759855 0.3109999 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.0204908864 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.869899297 A.U. after 13 cycles Convg = 0.6728D-08 -V/T = 2.0012 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 0.000132143 0.000708669 0.001220777 2 6 0.000133686 -0.000510028 0.001139838 3 6 0.000460749 -0.000283587 0.000123077 4 6 0.000557590 0.000225748 0.000062041 5 6 -0.000253867 0.000056934 0.000713827 6 6 -0.000486609 -0.000161797 0.000324471 7 6 -0.000073018 0.000027857 -0.000110021 8 1 0.000552496 0.000123144 0.000718088 9 1 0.000787440 0.000126317 -0.000436659 10 1 0.000027045 -0.000048437 -0.000942051 11 1 -0.000774179 -0.000087149 -0.000565524 12 1 -0.000743347 -0.000065502 0.000193078 13 6 0.002417702 0.001376750 -0.002138008 14 6 -0.000215505 -0.000436213 0.000544680 15 6 0.000376370 -0.000956610 0.000217863 16 6 0.000621959 0.000566071 0.000203364 17 6 -0.000018431 -0.000831128 0.000075118 18 6 -0.000448440 -0.000406292 -0.000427761 19 6 -0.000401522 -0.000872616 -0.000153887 20 1 0.000991349 -0.000097687 0.000452490 21 1 0.000408547 0.000880948 0.000306369 22 1 -0.000304831 0.000845285 -0.000078048 23 1 -0.000860594 0.000290708 -0.000414273 24 1 -0.000313963 0.000072068 -0.000091457 25 8 -0.002134986 -0.000389031 -0.000223683 26 8 0.001968803 0.000021937 -0.001206509 27 1 -0.001318437 -0.000386493 0.000064576 28 1 -0.001088147 0.000210136 0.000428224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417702 RMS 0.000721610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001878929 RMS 0.000456417 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.00D-04 DEPred=-3.07D-04 R= 9.77D-01 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.4270D+00 5.2454D-01 Trust test= 9.77D-01 RLast= 1.75D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00379 0.00554 0.01181 0.01516 0.02054 Eigenvalues --- 0.02082 0.02097 0.02109 0.02120 0.02122 Eigenvalues --- 0.02127 0.02130 0.02132 0.02134 0.02135 Eigenvalues --- 0.02136 0.02143 0.02148 0.02156 0.02160 Eigenvalues --- 0.02245 0.02375 0.03059 0.06497 0.06909 Eigenvalues --- 0.08569 0.15777 0.15894 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16036 0.16179 0.18987 0.21980 0.21996 Eigenvalues --- 0.21999 0.22006 0.22755 0.23447 0.23900 Eigenvalues --- 0.24606 0.25213 0.25806 0.29077 0.31202 Eigenvalues --- 0.32131 0.33159 0.33237 0.33254 0.33295 Eigenvalues --- 0.33345 0.33384 0.33385 0.33402 0.34042 Eigenvalues --- 0.36234 0.38117 0.41562 0.41723 0.41798 Eigenvalues --- 0.41858 0.44450 0.45495 0.45623 0.45918 Eigenvalues --- 0.46083 0.46186 0.46292 0.46508 0.47894 Eigenvalues --- 0.56788 0.60598 0.99192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.11158163D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98669 0.01958 -0.00626 Iteration 1 RMS(Cart)= 0.02040659 RMS(Int)= 0.00026706 Iteration 2 RMS(Cart)= 0.00036914 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002749 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87462 0.00118 -0.00002 0.00408 0.00406 2.87868 R2 2.90316 0.00053 -0.00011 -0.00183 -0.00193 2.90123 R3 2.62876 -0.00011 -0.00001 -0.00012 -0.00014 2.62862 R4 2.05423 -0.00117 0.00001 -0.00299 -0.00299 2.05125 R5 2.61891 -0.00037 0.00001 -0.00070 -0.00069 2.61822 R6 2.63029 -0.00019 0.00000 0.00024 0.00024 2.63054 R7 2.62350 -0.00049 0.00000 -0.00038 -0.00038 2.62312 R8 2.03643 -0.00076 0.00001 -0.00125 -0.00124 2.03519 R9 2.61314 -0.00019 0.00000 -0.00082 -0.00081 2.61233 R10 2.03458 -0.00096 0.00001 -0.00164 -0.00163 2.03295 R11 2.62379 -0.00049 0.00000 -0.00058 -0.00058 2.62322 R12 2.03441 -0.00094 0.00001 -0.00158 -0.00157 2.03285 R13 2.61242 -0.00033 0.00001 -0.00090 -0.00089 2.61153 R14 2.03434 -0.00091 0.00001 -0.00156 -0.00155 2.03279 R15 2.03456 -0.00087 0.00001 -0.00116 -0.00114 2.03342 R16 2.81981 0.00088 0.00005 -0.00118 -0.00113 2.81868 R17 2.26462 0.00188 -0.00002 0.00126 0.00123 2.26586 R18 2.62822 -0.00025 0.00001 -0.00003 -0.00002 2.62820 R19 2.63391 0.00009 0.00000 -0.00049 -0.00049 2.63342 R20 2.61880 -0.00085 0.00002 -0.00136 -0.00134 2.61746 R21 2.02641 -0.00015 -0.00002 0.00017 0.00015 2.02656 R22 2.61590 0.00011 -0.00001 0.00037 0.00036 2.61626 R23 2.03349 -0.00099 0.00002 -0.00169 -0.00167 2.03182 R24 2.62251 -0.00023 0.00000 -0.00084 -0.00083 2.62168 R25 2.03441 -0.00090 0.00001 -0.00151 -0.00150 2.03292 R26 2.61108 -0.00064 0.00000 -0.00052 -0.00051 2.61057 R27 2.03374 -0.00100 0.00001 -0.00170 -0.00168 2.03206 R28 2.02972 -0.00109 0.00002 -0.00200 -0.00198 2.02775 R29 1.79645 0.00109 0.00000 0.00083 0.00083 1.79728 A1 1.93974 0.00055 0.00003 -0.00296 -0.00299 1.93675 A2 1.92169 0.00109 -0.00009 0.01146 0.01137 1.93306 A3 1.90526 -0.00048 0.00011 -0.00472 -0.00459 1.90067 A4 1.90674 -0.00076 -0.00028 0.00606 0.00575 1.91250 A5 1.89138 -0.00016 0.00008 -0.00090 -0.00083 1.89055 A6 1.89832 -0.00027 0.00016 -0.00936 -0.00918 1.88914 A7 2.11397 -0.00061 0.00004 -0.00511 -0.00508 2.10889 A8 2.09196 0.00087 -0.00004 0.00601 0.00597 2.09792 A9 2.07653 -0.00026 0.00000 -0.00109 -0.00109 2.07543 A10 2.10613 0.00016 0.00000 0.00071 0.00070 2.10683 A11 2.09222 -0.00023 0.00001 -0.00145 -0.00143 2.09079 A12 2.08480 0.00008 -0.00001 0.00074 0.00073 2.08553 A13 2.09398 0.00005 0.00000 -0.00002 -0.00002 2.09396 A14 2.09166 -0.00007 0.00000 0.00012 0.00012 2.09178 A15 2.09752 0.00002 0.00000 -0.00009 -0.00009 2.09743 A16 2.08952 -0.00012 0.00000 -0.00019 -0.00019 2.08932 A17 2.09730 0.00010 0.00000 0.00055 0.00054 2.09784 A18 2.09636 0.00002 0.00000 -0.00035 -0.00035 2.09601 A19 2.09715 0.00003 0.00000 0.00007 0.00007 2.09723 A20 2.09462 0.00002 0.00000 -0.00038 -0.00038 2.09425 A21 2.09141 -0.00005 0.00000 0.00030 0.00030 2.09171 A22 2.10293 0.00014 0.00000 0.00057 0.00056 2.10350 A23 2.08816 0.00023 -0.00002 0.00201 0.00199 2.09015 A24 2.09207 -0.00036 0.00002 -0.00258 -0.00256 2.08951 A25 2.12271 -0.00083 0.00011 -0.00651 -0.00657 2.11613 A26 2.05182 0.00104 -0.00017 0.00564 0.00529 2.05711 A27 2.10845 -0.00020 0.00006 0.00152 0.00140 2.10986 A28 2.15053 -0.00044 0.00008 -0.00335 -0.00327 2.14725 A29 2.05092 0.00071 -0.00006 0.00313 0.00306 2.05398 A30 2.08154 -0.00027 -0.00002 0.00025 0.00024 2.08178 A31 2.09958 0.00018 0.00001 -0.00052 -0.00051 2.09907 A32 2.11064 -0.00039 0.00001 0.00014 0.00015 2.11079 A33 2.07294 0.00021 -0.00002 0.00037 0.00035 2.07329 A34 2.09425 0.00003 0.00000 0.00017 0.00017 2.09441 A35 2.09168 -0.00016 0.00001 -0.00001 0.00000 2.09168 A36 2.09726 0.00013 -0.00001 -0.00017 -0.00017 2.09708 A37 2.09649 -0.00006 0.00000 0.00044 0.00043 2.09692 A38 2.09314 0.00001 0.00000 -0.00022 -0.00022 2.09293 A39 2.09355 0.00005 0.00000 -0.00022 -0.00022 2.09334 A40 2.09275 -0.00009 0.00001 -0.00072 -0.00071 2.09204 A41 2.09554 0.00021 -0.00001 0.00008 0.00008 2.09562 A42 2.09489 -0.00012 0.00000 0.00064 0.00063 2.09552 A43 2.10176 0.00021 0.00000 0.00037 0.00038 2.10213 A44 2.07585 -0.00019 -0.00001 -0.00010 -0.00011 2.07574 A45 2.10558 -0.00002 0.00001 -0.00027 -0.00026 2.10531 A46 1.88747 -0.00023 0.00005 -0.00299 -0.00294 1.88453 D1 2.23806 -0.00014 0.00007 0.02234 0.02241 2.26046 D2 -0.94501 -0.00020 0.00016 0.01679 0.01695 -0.92806 D3 -1.92993 0.00001 -0.00033 0.03573 0.03542 -1.89451 D4 1.17019 -0.00006 -0.00023 0.03018 0.02996 1.20015 D5 0.15282 0.00004 -0.00012 0.02830 0.02818 0.18100 D6 -3.03024 -0.00003 -0.00002 0.02275 0.02272 -3.00753 D7 -1.23236 0.00083 0.00136 -0.00505 -0.00369 -1.23604 D8 1.93088 0.00016 0.00030 -0.03939 -0.03911 1.89177 D9 2.92688 -0.00039 0.00163 -0.02156 -0.01991 2.90698 D10 -0.19306 -0.00105 0.00057 -0.05589 -0.05533 -0.24839 D11 0.86114 0.00046 0.00156 -0.01323 -0.01165 0.84949 D12 -2.25880 -0.00020 0.00050 -0.04757 -0.04708 -2.30588 D13 -2.06432 0.00014 -0.00008 0.05817 0.05805 -2.00627 D14 0.07049 0.00103 -0.00028 0.06583 0.06559 0.13609 D15 2.13189 0.00024 -0.00026 0.06282 0.06256 2.19445 D16 3.11699 -0.00014 0.00008 -0.00811 -0.00801 3.10898 D17 -0.01463 -0.00003 0.00009 -0.00863 -0.00852 -0.02315 D18 0.01651 -0.00011 -0.00001 -0.00278 -0.00279 0.01372 D19 -3.11511 0.00001 0.00000 -0.00329 -0.00330 -3.11841 D20 -3.11692 0.00012 -0.00007 0.00730 0.00724 -3.10967 D21 0.01838 0.00006 -0.00006 0.00679 0.00675 0.02513 D22 -0.01591 0.00005 0.00002 0.00177 0.00179 -0.01412 D23 3.11939 -0.00001 0.00004 0.00126 0.00129 3.12069 D24 -0.00608 0.00009 0.00000 0.00182 0.00182 -0.00426 D25 -3.14127 0.00009 0.00001 0.00053 0.00054 -3.14073 D26 3.12558 -0.00003 -0.00002 0.00232 0.00231 3.12790 D27 -0.00960 -0.00003 0.00000 0.00103 0.00103 -0.00857 D28 -0.00518 -0.00001 0.00001 0.00016 0.00017 -0.00500 D29 3.14159 0.00000 0.00001 -0.00045 -0.00045 3.14114 D30 3.12999 -0.00001 0.00000 0.00146 0.00146 3.13145 D31 -0.00643 0.00000 -0.00001 0.00084 0.00084 -0.00559 D32 0.00576 -0.00005 0.00000 -0.00116 -0.00116 0.00459 D33 -3.13544 0.00004 -0.00002 0.00027 0.00025 -3.13519 D34 -3.14101 -0.00006 0.00000 -0.00054 -0.00054 -3.14155 D35 0.00099 0.00003 -0.00001 0.00088 0.00087 0.00185 D36 0.00489 0.00003 -0.00001 0.00019 0.00018 0.00506 D37 -3.13040 0.00009 -0.00003 0.00068 0.00066 -3.12974 D38 -3.13710 -0.00005 0.00000 -0.00123 -0.00123 -3.13833 D39 0.01079 0.00000 -0.00001 -0.00074 -0.00075 0.01005 D40 -0.08366 -0.00029 -0.00048 -0.02058 -0.02104 -0.10470 D41 3.07955 -0.00029 -0.00050 -0.02204 -0.02252 3.05703 D42 3.03559 0.00041 0.00061 0.01491 0.01550 3.05109 D43 -0.08439 0.00041 0.00059 0.01345 0.01402 -0.07037 D44 -3.11982 0.00002 0.00005 0.00047 0.00052 -3.11930 D45 0.02867 0.00001 0.00002 0.00211 0.00213 0.03080 D46 -0.00020 0.00003 0.00007 0.00198 0.00205 0.00185 D47 -3.13490 0.00003 0.00003 0.00363 0.00366 -3.13124 D48 3.12434 -0.00002 -0.00006 0.00029 0.00023 3.12457 D49 -0.01604 0.00001 -0.00002 0.00138 0.00137 -0.01468 D50 0.00347 -0.00002 -0.00008 -0.00106 -0.00114 0.00233 D51 -3.13691 0.00001 -0.00004 0.00003 0.00000 -3.13692 D52 -0.00184 -0.00004 -0.00002 -0.00187 -0.00189 -0.00374 D53 3.14135 -0.00001 -0.00003 -0.00065 -0.00067 3.14067 D54 3.13300 -0.00004 0.00001 -0.00348 -0.00347 3.12953 D55 -0.00699 -0.00001 0.00001 -0.00226 -0.00225 -0.00924 D56 0.00064 0.00004 -0.00002 0.00083 0.00081 0.00145 D57 -3.14018 0.00002 0.00000 0.00039 0.00039 -3.13978 D58 3.14063 0.00001 -0.00001 -0.00040 -0.00041 3.14022 D59 -0.00019 -0.00001 0.00001 -0.00084 -0.00083 -0.00102 D60 0.00261 -0.00004 0.00001 0.00009 0.00010 0.00271 D61 3.14132 -0.00001 0.00000 0.00070 0.00071 -3.14116 D62 -3.13975 -0.00001 -0.00001 0.00053 0.00051 -3.13924 D63 -0.00105 0.00002 -0.00001 0.00114 0.00113 0.00008 D64 -0.00468 0.00003 0.00004 0.00003 0.00008 -0.00461 D65 3.13568 -0.00001 0.00000 -0.00108 -0.00108 3.13460 D66 3.13980 0.00000 0.00004 -0.00058 -0.00053 3.13926 D67 -0.00302 -0.00003 0.00000 -0.00169 -0.00169 -0.00472 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.090181 0.001800 NO RMS Displacement 0.020513 0.001200 NO Predicted change in Energy=-1.171883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116740 -0.025503 0.086971 2 6 0 0.016630 0.028371 1.606054 3 6 0 1.144063 0.231986 2.385192 4 6 0 1.044631 0.319124 3.766979 5 6 0 -0.189847 0.207495 4.379013 6 6 0 -1.326250 0.014384 3.605550 7 6 0 -1.223679 -0.071407 2.230073 8 1 0 -2.110476 -0.210195 1.636620 9 1 0 -2.289863 -0.067177 4.076652 10 1 0 -0.270980 0.274071 5.449618 11 1 0 1.929010 0.478232 4.358487 12 1 0 2.108009 0.332724 1.915583 13 6 0 -0.584219 -1.274538 -0.465846 14 6 0 -0.010227 -2.636529 -0.265040 15 6 0 1.234000 -2.856671 0.316095 16 6 0 1.723400 -4.145396 0.450931 17 6 0 0.971374 -5.221100 0.010405 18 6 0 -0.272053 -5.011574 -0.568112 19 6 0 -0.758238 -3.726004 -0.707190 20 1 0 -1.715540 -3.549481 -1.158654 21 1 0 -0.855319 -5.847979 -0.909493 22 1 0 1.352082 -6.221558 0.117324 23 1 0 2.686535 -4.307691 0.900456 24 1 0 1.827812 -2.038592 0.674135 25 8 0 -1.618254 -1.122908 -1.053618 26 8 0 -0.441087 1.113414 -0.484517 27 1 0 -1.202905 0.846425 -0.987414 28 1 0 1.164028 -0.069023 -0.195061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523330 0.000000 3 C 2.530516 1.385503 0.000000 4 C 3.810802 2.410586 1.388098 0.000000 5 C 4.309282 2.786400 2.399008 1.382383 0.000000 6 C 3.803184 2.408633 2.763887 2.395831 1.388146 7 C 2.528184 1.392021 2.392135 2.767639 2.400946 8 H 2.719561 2.140661 3.368665 3.843606 3.374019 9 H 4.659509 3.381257 3.839581 3.371050 2.139378 10 H 5.384984 3.862133 3.375622 2.136384 1.075736 11 H 4.667325 3.381636 2.137913 1.075789 2.136182 12 H 2.727142 2.135956 1.076974 2.135093 3.371100 13 C 1.535265 2.520190 3.658550 4.807257 5.081792 14 C 2.637706 3.256288 4.072407 5.109383 5.448667 15 C 3.052258 3.386658 3.718743 4.693627 5.284294 16 C 4.437042 4.654858 4.820630 5.602574 6.167496 17 C 5.265975 5.569073 5.950259 6.694124 7.064193 18 C 5.043928 5.496489 6.182420 6.995929 7.191627 19 C 3.884583 4.477371 5.370965 6.295362 6.454839 20 H 4.162602 4.842009 5.919094 6.844451 6.863554 21 H 5.986574 6.451338 7.198503 7.969464 8.067212 22 H 6.318077 6.562116 6.843590 7.496334 7.865892 23 H 5.059915 5.140787 5.019196 5.685087 6.384421 24 H 2.706485 2.901928 2.924167 3.967100 4.779328 25 O 2.348498 3.327483 4.614276 5.692853 5.772677 26 O 1.391007 2.399439 3.394827 4.573126 4.953559 27 H 1.912072 2.980361 4.154547 5.285236 5.498460 28 H 1.085472 2.137761 2.597828 3.982798 4.778242 6 7 8 9 10 6 C 0.000000 7 C 1.381963 0.000000 8 H 2.131228 1.076037 0.000000 9 H 1.075704 2.132281 2.450793 0.000000 10 H 2.140471 3.375272 4.261128 2.465233 0.000000 11 H 3.373245 3.843396 4.919343 4.263307 2.464184 12 H 3.840764 3.370812 4.262417 4.916444 4.260567 13 C 4.334535 3.020664 2.807606 5.000123 6.122827 14 C 4.872446 3.778612 3.730209 5.536118 6.418481 15 C 5.061458 4.178659 4.464654 5.860092 6.198352 16 C 6.046136 5.333667 5.620522 6.773773 6.963915 17 C 6.753846 6.022003 6.103404 7.330276 7.831052 18 C 6.617481 5.756795 5.594094 7.077602 8.009439 19 C 5.736974 4.711712 4.436542 6.214341 7.358281 20 H 5.962410 4.880819 4.372684 6.313852 7.770171 21 H 7.414492 6.584933 6.312109 7.767704 8.846425 22 H 7.630738 6.994470 7.101694 8.174133 8.559257 23 H 6.488475 5.916397 6.351592 7.268749 7.101712 24 H 4.770326 3.949982 4.447418 5.693755 5.706012 25 O 4.804847 3.470442 2.883177 5.280653 6.786661 26 O 4.326666 3.063535 3.006331 5.061228 5.995614 27 H 4.669350 3.345903 2.970806 5.259364 6.529276 28 H 4.544567 3.403296 3.754646 5.493351 5.834326 11 12 13 14 15 11 H 0.000000 12 H 2.453771 0.000000 13 C 5.715130 3.937332 0.000000 14 C 5.902490 4.249530 1.491580 0.000000 15 C 5.286355 3.673485 2.533869 1.390784 0.000000 16 C 6.057162 4.727228 3.795710 2.407230 1.385102 17 C 7.232238 5.980519 4.268728 2.778383 2.398530 18 C 7.697664 6.355703 3.751446 2.408577 2.773739 19 C 7.110414 5.618504 2.469457 1.393547 2.402470 20 H 7.742355 6.256355 2.633484 2.130756 3.369667 21 H 8.690514 7.413734 4.602899 3.382736 3.849057 22 H 7.950314 6.838404 5.344377 3.854156 3.372821 23 H 5.952889 4.785251 4.665257 3.379894 2.134665 24 H 4.463081 2.691253 2.775109 2.148946 1.072408 25 O 6.666154 4.981973 1.199040 2.344921 3.607962 26 O 5.429135 3.587179 2.392311 3.780991 4.382747 27 H 6.206699 4.433219 2.270085 3.751703 4.620666 28 H 4.649676 2.346768 2.140784 2.824156 2.834987 16 17 18 19 20 16 C 0.000000 17 C 1.384466 0.000000 18 C 2.402196 1.387333 0.000000 19 C 2.770498 2.396207 1.381452 0.000000 20 H 3.843460 3.373502 2.137782 1.073037 0.000000 21 H 3.376290 2.139157 1.075319 2.133806 2.466810 22 H 2.135327 1.075773 2.138153 3.370618 4.263616 23 H 1.075193 2.137354 3.377186 3.845691 4.918646 24 H 2.121166 3.361902 3.845938 3.382761 4.265823 25 O 4.750342 4.963214 4.143633 2.763286 2.430793 26 O 5.763259 6.508922 6.127891 4.854909 4.880705 27 H 5.962413 6.522115 5.946297 4.602538 4.429007 28 H 4.164975 5.159770 5.160456 4.163039 4.618875 21 22 23 24 25 21 H 0.000000 22 H 2.463034 0.000000 23 H 4.265340 2.461086 0.000000 24 H 4.921229 4.246594 2.436685 0.000000 25 O 4.788437 6.015832 5.700215 3.962193 0.000000 26 O 6.986643 7.574925 6.410035 4.052841 2.590509 27 H 6.703874 7.596366 6.727310 4.502145 2.013745 28 H 6.163157 6.163330 4.635136 2.252845 3.096592 26 27 28 26 O 0.000000 27 H 0.951081 0.000000 28 H 2.014532 2.658616 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 0.678032 1.253164 -0.902103 2 6 0 1.608870 0.210007 -0.297207 3 6 0 2.140969 -0.804210 -1.076857 4 6 0 3.019262 -1.730768 -0.531965 5 6 0 3.375398 -1.644039 0.800937 6 6 0 2.855784 -0.624659 1.586951 7 6 0 1.982003 0.296405 1.041087 8 1 0 1.592048 1.090158 1.654069 9 1 0 3.134457 -0.549398 2.623201 10 1 0 4.055441 -2.360425 1.227012 11 1 0 3.424769 -2.512174 -1.150261 12 1 0 1.878704 -0.871517 -2.119239 13 6 0 -0.603661 1.394887 -0.068908 14 6 0 -1.636080 0.318550 -0.048361 15 6 0 -1.571402 -0.809479 -0.859315 16 6 0 -2.576208 -1.761666 -0.812306 17 6 0 -3.648339 -1.594828 0.047605 18 6 0 -3.720180 -0.474205 0.862305 19 6 0 -2.720632 0.478048 0.812035 20 1 0 -2.767106 1.352574 1.432078 21 1 0 -4.553252 -0.346026 1.530042 22 1 0 -4.427146 -2.336049 0.084207 23 1 0 -2.519743 -2.630721 -1.442858 24 1 0 -0.744350 -0.963753 -1.524329 25 8 0 -0.743532 2.394371 0.578521 26 8 0 1.313496 2.487167 -0.993345 27 1 0 0.862544 3.092993 -0.415269 28 1 0 0.401028 0.938795 -1.903447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8406200 0.3760948 0.3123882 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.2268064070 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870004245 A.U. after 13 cycles Convg = 0.5239D-08 -V/T = 2.0012 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 0.001832719 0.000089836 0.000346935 2 6 -0.000744378 0.000154623 0.000040183 3 6 0.000504666 -0.000295385 0.000308715 4 6 0.000518890 -0.000014427 -0.000293569 5 6 -0.000468388 -0.000013186 0.000401635 6 6 -0.000027259 0.000000308 0.000529364 7 6 -0.000041326 0.000167520 -0.000701699 8 1 0.000284197 -0.000011202 0.000247102 9 1 0.000209351 0.000023423 -0.000224134 10 1 0.000045437 0.000001939 -0.000306232 11 1 -0.000215170 0.000006041 -0.000235807 12 1 -0.000263582 0.000111488 0.000140925 13 6 -0.001150158 0.000885549 0.001450130 14 6 0.000604106 -0.000357358 -0.000383108 15 6 0.000291265 -0.000900293 0.000161700 16 6 0.000231865 0.000126800 0.000222716 17 6 0.000184289 -0.000439548 0.000069262 18 6 -0.000151231 -0.000049981 -0.000101831 19 6 -0.000030045 -0.000549340 -0.000229832 20 1 0.000211176 0.000096409 0.000121427 21 1 0.000037725 0.000393926 0.000036381 22 1 -0.000066708 0.000286624 0.000000712 23 1 -0.000264926 0.000144946 -0.000107102 24 1 -0.000206695 -0.000097561 -0.000273235 25 8 0.000029699 0.000700595 -0.000941004 26 8 0.000175719 -0.000980528 -0.001095071 27 1 -0.001193095 0.000097258 0.000369719 28 1 -0.000338145 0.000421525 0.000445717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832719 RMS 0.000478902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001838165 RMS 0.000369078 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.05D-04 DEPred=-1.17D-04 R= 8.96D-01 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7837D-01 Trust test= 8.96D-01 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00233 0.00582 0.01085 0.01578 0.02068 Eigenvalues --- 0.02084 0.02097 0.02110 0.02120 0.02123 Eigenvalues --- 0.02128 0.02130 0.02133 0.02134 0.02135 Eigenvalues --- 0.02136 0.02146 0.02148 0.02156 0.02162 Eigenvalues --- 0.02271 0.02691 0.03549 0.06527 0.07280 Eigenvalues --- 0.08551 0.15814 0.15944 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16010 Eigenvalues --- 0.16125 0.16184 0.18661 0.21984 0.21998 Eigenvalues --- 0.22005 0.22031 0.22933 0.23577 0.24002 Eigenvalues --- 0.24479 0.25139 0.25895 0.29037 0.31541 Eigenvalues --- 0.32086 0.33155 0.33237 0.33254 0.33295 Eigenvalues --- 0.33344 0.33384 0.33385 0.33406 0.34034 Eigenvalues --- 0.36023 0.38178 0.41700 0.41791 0.41832 Eigenvalues --- 0.41917 0.44442 0.45486 0.45644 0.45909 Eigenvalues --- 0.46097 0.46177 0.46300 0.46466 0.48301 Eigenvalues --- 0.59193 0.68829 0.98585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.98612108D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90674 0.37819 -0.15000 -0.13493 Iteration 1 RMS(Cart)= 0.01767914 RMS(Int)= 0.00044772 Iteration 2 RMS(Cart)= 0.00048721 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87868 -0.00008 -0.00028 0.00299 0.00271 2.88139 R2 2.90123 -0.00008 -0.00194 -0.00166 -0.00360 2.89763 R3 2.62862 -0.00002 0.00025 -0.00055 -0.00031 2.62832 R4 2.05125 -0.00046 0.00042 -0.00344 -0.00302 2.04823 R5 2.61822 0.00022 0.00007 -0.00029 -0.00021 2.61801 R6 2.63054 -0.00036 0.00023 -0.00037 -0.00014 2.63040 R7 2.62312 -0.00038 0.00031 -0.00087 -0.00056 2.62257 R8 2.03519 -0.00029 0.00056 -0.00175 -0.00120 2.03399 R9 2.61233 0.00033 -0.00029 -0.00006 -0.00034 2.61198 R10 2.03295 -0.00031 0.00072 -0.00212 -0.00140 2.03155 R11 2.62322 -0.00014 0.00021 -0.00062 -0.00041 2.62281 R12 2.03285 -0.00031 0.00072 -0.00208 -0.00136 2.03149 R13 2.61153 0.00025 -0.00013 -0.00029 -0.00041 2.61112 R14 2.03279 -0.00029 0.00066 -0.00200 -0.00134 2.03145 R15 2.03342 -0.00037 0.00079 -0.00189 -0.00109 2.03232 R16 2.81868 0.00149 -0.00158 0.00270 0.00113 2.81981 R17 2.26586 0.00052 -0.00039 0.00109 0.00070 2.26656 R18 2.62820 0.00018 0.00044 0.00000 0.00044 2.62864 R19 2.63342 0.00012 -0.00033 -0.00024 -0.00057 2.63285 R20 2.61746 -0.00022 0.00035 -0.00141 -0.00106 2.61640 R21 2.02656 -0.00028 0.00001 -0.00040 -0.00039 2.02616 R22 2.61626 0.00002 -0.00011 0.00035 0.00024 2.61651 R23 2.03182 -0.00030 0.00076 -0.00216 -0.00140 2.03042 R24 2.62168 0.00014 -0.00028 -0.00028 -0.00056 2.62112 R25 2.03292 -0.00029 0.00067 -0.00197 -0.00130 2.03162 R26 2.61057 -0.00021 0.00045 -0.00082 -0.00037 2.61019 R27 2.03206 -0.00034 0.00078 -0.00224 -0.00146 2.03060 R28 2.02775 -0.00022 0.00069 -0.00214 -0.00145 2.02629 R29 1.79728 0.00073 -0.00068 0.00171 0.00103 1.79831 A1 1.93675 0.00100 -0.00463 0.00106 -0.00358 1.93317 A2 1.93306 0.00043 -0.00052 0.00925 0.00876 1.94181 A3 1.90067 -0.00040 -0.00010 -0.00260 -0.00269 1.89798 A4 1.91250 -0.00184 0.00370 -0.00559 -0.00188 1.91062 A5 1.89055 0.00037 0.00283 0.00159 0.00440 1.89495 A6 1.88914 0.00045 -0.00114 -0.00398 -0.00513 1.88401 A7 2.10889 -0.00015 -0.00091 -0.00423 -0.00514 2.10376 A8 2.09792 0.00008 0.00086 0.00467 0.00553 2.10345 A9 2.07543 0.00006 0.00008 -0.00057 -0.00049 2.07494 A10 2.10683 0.00002 -0.00002 0.00048 0.00045 2.10728 A11 2.09079 0.00002 0.00008 -0.00103 -0.00096 2.08982 A12 2.08553 -0.00004 0.00000 0.00052 0.00051 2.08604 A13 2.09396 0.00001 -0.00015 0.00006 -0.00009 2.09387 A14 2.09178 -0.00008 0.00030 -0.00038 -0.00008 2.09171 A15 2.09743 0.00007 -0.00014 0.00032 0.00017 2.09760 A16 2.08932 -0.00008 0.00023 -0.00035 -0.00012 2.08921 A17 2.09784 0.00001 -0.00004 0.00040 0.00036 2.09820 A18 2.09601 0.00006 -0.00018 -0.00005 -0.00024 2.09578 A19 2.09723 0.00003 -0.00002 0.00018 0.00016 2.09739 A20 2.09425 0.00009 -0.00029 0.00020 -0.00009 2.09416 A21 2.09171 -0.00013 0.00031 -0.00039 -0.00007 2.09164 A22 2.10350 -0.00005 -0.00010 0.00023 0.00013 2.10363 A23 2.09015 0.00007 0.00004 0.00179 0.00183 2.09198 A24 2.08951 -0.00003 0.00007 -0.00203 -0.00195 2.08756 A25 2.11613 0.00136 -0.00096 -0.00162 -0.00262 2.11351 A26 2.05711 -0.00131 -0.00023 0.00093 0.00066 2.05777 A27 2.10986 -0.00004 0.00130 0.00079 0.00204 2.11190 A28 2.14725 0.00077 -0.00027 -0.00045 -0.00072 2.14653 A29 2.05398 -0.00030 -0.00016 0.00140 0.00124 2.05522 A30 2.08178 -0.00047 0.00044 -0.00093 -0.00049 2.08129 A31 2.09907 0.00036 -0.00048 0.00063 0.00015 2.09922 A32 2.11079 -0.00035 0.00139 -0.00172 -0.00034 2.11045 A33 2.07329 -0.00001 -0.00091 0.00108 0.00018 2.07347 A34 2.09441 -0.00003 0.00000 -0.00001 -0.00001 2.09441 A35 2.09168 -0.00009 0.00063 -0.00056 0.00006 2.09174 A36 2.09708 0.00012 -0.00062 0.00057 -0.00005 2.09703 A37 2.09692 -0.00018 0.00037 -0.00025 0.00011 2.09703 A38 2.09293 0.00004 -0.00011 -0.00010 -0.00021 2.09272 A39 2.09334 0.00014 -0.00026 0.00036 0.00010 2.09343 A40 2.09204 0.00010 -0.00016 -0.00019 -0.00035 2.09169 A41 2.09562 0.00016 -0.00071 0.00104 0.00033 2.09595 A42 2.09552 -0.00026 0.00086 -0.00085 0.00002 2.09554 A43 2.10213 0.00021 -0.00016 0.00074 0.00058 2.10272 A44 2.07574 -0.00024 0.00036 -0.00127 -0.00091 2.07483 A45 2.10531 0.00003 -0.00020 0.00052 0.00032 2.10564 A46 1.88453 0.00034 -0.00032 -0.00054 -0.00086 1.88367 D1 2.26046 0.00064 0.01722 0.00592 0.02317 2.28363 D2 -0.92806 0.00064 0.01785 0.00280 0.02067 -0.90739 D3 -1.89451 -0.00072 0.01844 0.00590 0.02433 -1.87018 D4 1.20015 -0.00072 0.01906 0.00278 0.02183 1.22199 D5 0.18100 -0.00016 0.01666 0.00496 0.02161 0.20260 D6 -3.00753 -0.00016 0.01729 0.00184 0.01911 -2.98842 D7 -1.23604 -0.00038 -0.00183 0.00110 -0.00074 -1.23678 D8 1.89177 0.00028 0.00487 0.00956 0.01445 1.90622 D9 2.90698 -0.00033 -0.00065 -0.00746 -0.00811 2.89887 D10 -0.24839 0.00033 0.00605 0.00100 0.00708 -0.24131 D11 0.84949 -0.00005 -0.00292 -0.00046 -0.00342 0.84607 D12 -2.30588 0.00061 0.00377 0.00800 0.01177 -2.29411 D13 -2.00627 0.00048 0.01446 0.06900 0.08343 -1.92284 D14 0.13609 0.00078 0.01074 0.07270 0.08348 0.21957 D15 2.19445 0.00045 0.01559 0.06917 0.08476 2.27921 D16 3.10898 -0.00002 0.00120 -0.00701 -0.00580 3.10318 D17 -0.02315 0.00007 -0.00222 -0.00342 -0.00562 -0.02877 D18 0.01372 -0.00003 0.00056 -0.00406 -0.00350 0.01022 D19 -3.11841 0.00007 -0.00285 -0.00047 -0.00333 -3.12174 D20 -3.10967 0.00001 -0.00008 0.00563 0.00556 -3.10411 D21 0.02513 0.00003 0.00103 0.00547 0.00652 0.03165 D22 -0.01412 0.00001 0.00051 0.00247 0.00298 -0.01114 D23 3.12069 0.00003 0.00162 0.00231 0.00393 3.12462 D24 -0.00426 0.00002 -0.00113 0.00271 0.00158 -0.00268 D25 -3.14073 0.00006 -0.00191 0.00324 0.00134 -3.13939 D26 3.12790 -0.00007 0.00227 -0.00088 0.00139 3.12929 D27 -0.00857 -0.00003 0.00149 -0.00034 0.00115 -0.00742 D28 -0.00500 0.00000 0.00062 0.00030 0.00092 -0.00408 D29 3.14114 0.00002 -0.00022 0.00022 -0.00001 3.14114 D30 3.13145 -0.00004 0.00140 -0.00024 0.00116 3.13261 D31 -0.00559 -0.00003 0.00056 -0.00033 0.00024 -0.00536 D32 0.00459 -0.00002 0.00044 -0.00188 -0.00144 0.00315 D33 -3.13519 0.00000 -0.00119 0.00020 -0.00099 -3.13618 D34 -3.14155 -0.00003 0.00128 -0.00180 -0.00052 3.14112 D35 0.00185 -0.00001 -0.00035 0.00029 -0.00006 0.00179 D36 0.00506 0.00001 -0.00101 0.00049 -0.00052 0.00454 D37 -3.12974 -0.00001 -0.00213 0.00063 -0.00149 -3.13123 D38 -3.13833 -0.00001 0.00062 -0.00159 -0.00098 -3.13931 D39 0.01005 -0.00003 -0.00050 -0.00145 -0.00195 0.00810 D40 -0.10470 0.00038 0.00065 0.00444 0.00507 -0.09962 D41 3.05703 0.00038 -0.00002 0.00323 0.00319 3.06022 D42 3.05109 -0.00029 -0.00633 -0.00427 -0.01058 3.04051 D43 -0.07037 -0.00028 -0.00700 -0.00548 -0.01246 -0.08283 D44 -3.11930 -0.00006 -0.00016 -0.00196 -0.00212 -3.12142 D45 0.03080 -0.00008 0.00067 -0.00093 -0.00025 0.03055 D46 0.00185 -0.00007 0.00052 -0.00071 -0.00019 0.00167 D47 -3.13124 -0.00008 0.00135 0.00033 0.00168 -3.12956 D48 3.12457 0.00005 0.00029 0.00154 0.00184 3.12641 D49 -0.01468 0.00002 0.00022 0.00157 0.00178 -0.01289 D50 0.00233 0.00004 -0.00035 0.00037 0.00003 0.00236 D51 -3.13692 0.00001 -0.00042 0.00040 -0.00003 -3.13694 D52 -0.00374 0.00005 0.00009 0.00005 0.00015 -0.00359 D53 3.14067 0.00002 -0.00016 0.00037 0.00021 3.14088 D54 3.12953 0.00006 -0.00072 -0.00097 -0.00168 3.12785 D55 -0.00924 0.00004 -0.00097 -0.00066 -0.00162 -0.01086 D56 0.00145 0.00000 -0.00089 0.00094 0.00005 0.00151 D57 -3.13978 -0.00001 -0.00031 0.00005 -0.00026 -3.14004 D58 3.14022 0.00003 -0.00063 0.00062 -0.00001 3.14021 D59 -0.00102 0.00001 -0.00006 -0.00026 -0.00032 -0.00134 D60 0.00271 -0.00003 0.00106 -0.00127 -0.00021 0.00250 D61 -3.14116 -0.00001 0.00063 -0.00001 0.00062 -3.14054 D62 -3.13924 -0.00002 0.00049 -0.00039 0.00010 -3.13914 D63 0.00008 0.00000 0.00005 0.00087 0.00093 0.00100 D64 -0.00461 0.00001 -0.00044 0.00061 0.00017 -0.00443 D65 3.13460 0.00004 -0.00036 0.00058 0.00022 3.13482 D66 3.13926 -0.00001 -0.00001 -0.00065 -0.00066 3.13861 D67 -0.00472 0.00002 0.00007 -0.00068 -0.00061 -0.00532 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.081718 0.001800 NO RMS Displacement 0.017721 0.001200 NO Predicted change in Energy=-1.006899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125214 -0.026709 0.082903 2 6 0 0.019063 0.022918 1.603158 3 6 0 1.144072 0.245420 2.380432 4 6 0 1.045220 0.336595 3.761703 5 6 0 -0.186407 0.208166 4.375771 6 6 0 -1.320223 -0.006897 3.604692 7 6 0 -1.218246 -0.096027 2.229603 8 1 0 -2.103956 -0.253250 1.640188 9 1 0 -2.281093 -0.102468 4.077144 10 1 0 -0.267517 0.277697 5.445467 11 1 0 1.927288 0.511577 4.350827 12 1 0 2.105078 0.357881 1.908914 13 6 0 -0.580831 -1.270047 -0.470990 14 6 0 -0.011463 -2.634286 -0.267852 15 6 0 1.228706 -2.857329 0.321352 16 6 0 1.713570 -4.146687 0.460693 17 6 0 0.961390 -5.220963 0.016556 18 6 0 -0.277486 -5.008944 -0.570048 19 6 0 -0.759050 -3.722308 -0.713328 20 1 0 -1.712296 -3.543270 -1.170524 21 1 0 -0.860823 -5.843453 -0.913502 22 1 0 1.338760 -6.221586 0.126829 23 1 0 2.672692 -4.311010 0.916250 24 1 0 1.821477 -2.040588 0.683528 25 8 0 -1.605201 -1.111694 -1.074465 26 8 0 -0.419821 1.113372 -0.498132 27 1 0 -1.221399 0.860169 -0.944170 28 1 0 1.172658 -0.073383 -0.191806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524765 0.000000 3 C 2.527996 1.385390 0.000000 4 C 3.809458 2.410540 1.387802 0.000000 5 C 4.310567 2.786380 2.398529 1.382201 0.000000 6 C 3.806926 2.408467 2.763192 2.395404 1.387931 7 C 2.533379 1.391946 2.391628 2.767268 2.400679 8 H 2.728673 2.141226 3.368430 3.842662 3.372434 9 H 4.663691 3.380391 3.838178 3.369961 2.138546 10 H 5.385536 3.861396 3.374621 2.135840 1.075018 11 H 4.663947 3.380797 2.136990 1.075049 2.135506 12 H 2.720678 2.134747 1.076341 2.134615 3.370268 13 C 1.533358 2.516689 3.660948 4.810512 5.082497 14 C 2.634609 3.249975 4.079384 5.116641 5.447326 15 C 3.047452 3.376697 3.724785 4.697960 5.276183 16 C 4.431684 4.643510 4.827041 5.607421 6.156499 17 C 5.261547 5.559098 5.958408 6.702209 7.056602 18 C 5.040950 5.489116 6.191486 7.006311 7.189412 19 C 3.882442 4.471944 5.379227 6.305234 6.455654 20 H 4.160976 4.838245 5.926407 6.854495 6.867532 21 H 5.983277 6.443763 7.207217 7.980196 8.065565 22 H 6.312775 6.550952 6.851190 7.503879 7.856293 23 H 5.053647 5.128013 5.024098 5.687309 6.369119 24 H 2.700698 2.890064 2.926465 3.965947 4.766671 25 O 2.347558 3.330952 4.619152 5.701823 5.784468 26 O 1.390845 2.407724 3.388987 4.571206 4.962743 27 H 1.911753 2.954424 4.126300 5.249470 5.458763 28 H 1.083874 2.135873 2.592076 3.976752 4.773792 6 7 8 9 10 6 C 0.000000 7 C 1.381743 0.000000 8 H 2.129368 1.075459 0.000000 9 H 1.074995 2.131453 2.448033 0.000000 10 H 2.139541 3.374217 4.258470 2.464005 0.000000 11 H 3.372219 3.842285 4.917667 4.261739 2.463758 12 H 3.839455 3.369474 4.261650 4.914432 4.259442 13 C 4.330524 3.012943 2.794791 4.993961 6.123573 14 C 4.859282 3.759835 3.699793 5.517273 6.417727 15 C 5.040072 4.153768 4.430259 5.832145 6.190608 16 C 6.018845 5.304002 5.578850 6.737340 6.953262 17 C 6.728073 5.992776 6.058936 7.293905 7.824229 18 C 6.598199 5.732349 5.553175 7.048711 8.008438 19 C 5.724027 4.692719 4.402518 6.194228 7.360190 20 H 5.955027 4.867077 4.344851 6.300846 7.775507 21 H 7.395304 6.560470 6.270333 7.738386 8.846297 22 H 7.601847 6.962931 7.054331 8.133383 8.550364 23 H 6.457281 5.884758 6.309189 7.227935 7.086245 24 H 4.747566 3.925759 4.418008 5.666040 5.693365 25 O 4.816254 3.478243 2.890505 5.292866 6.799214 26 O 4.347286 3.088797 3.045715 5.086821 6.003992 27 H 4.631817 3.314688 2.949155 5.221419 6.486650 28 H 4.542277 3.402963 3.758291 5.491190 5.828912 11 12 13 14 15 11 H 0.000000 12 H 2.453196 0.000000 13 C 5.719682 3.940584 0.000000 14 C 5.915015 4.262759 1.492177 0.000000 15 C 5.298510 3.691335 2.534107 1.391017 0.000000 16 C 6.072745 4.747815 3.795704 2.407047 1.384541 17 C 7.251268 6.001045 4.269179 2.778171 2.398151 18 C 7.717006 6.373748 3.752490 2.408546 2.773564 19 C 7.126560 5.632701 2.470643 1.393244 2.402067 20 H 7.757169 6.266918 2.633838 2.129296 3.368339 21 H 8.710518 7.430958 4.603287 3.381868 3.848108 22 H 7.970195 6.859479 5.344152 3.853258 3.371673 23 H 5.967352 4.806881 4.664473 3.379081 2.133585 24 H 4.469209 2.708257 2.774478 2.148782 1.072200 25 O 6.674375 4.982606 1.199413 2.347107 3.609235 26 O 5.420653 3.569279 2.389005 3.776867 4.376718 27 H 6.170311 4.411103 2.274214 3.759331 4.628645 28 H 4.641892 2.338465 2.141185 2.822437 2.831400 16 17 18 19 20 16 C 0.000000 17 C 1.384595 0.000000 18 C 2.402128 1.387037 0.000000 19 C 2.769887 2.395540 1.381255 0.000000 20 H 3.842075 3.372301 2.137159 1.072269 0.000000 21 H 3.375637 2.138448 1.074546 2.132998 2.466152 22 H 2.134749 1.075087 2.137379 3.369430 4.262093 23 H 1.074452 2.136825 3.376351 3.844340 4.916520 24 H 2.120601 3.361456 3.845546 3.382086 4.264166 25 O 4.752067 4.966268 4.147990 2.767977 2.435828 26 O 5.756642 6.503572 6.124392 4.852338 4.879233 27 H 5.971289 6.532055 5.956293 4.611524 4.436496 28 H 4.160546 5.156126 5.158076 4.161506 4.617463 21 22 23 24 25 21 H 0.000000 22 H 2.462405 0.000000 23 H 4.264048 2.460257 0.000000 24 H 4.920062 4.245429 2.435886 0.000000 25 O 4.792656 6.018389 5.700784 3.961755 0.000000 26 O 6.983153 7.568671 6.402189 4.045640 2.586156 27 H 6.713382 7.606097 6.735444 4.508092 2.013088 28 H 6.160324 6.158694 4.629835 2.248793 3.094136 26 27 28 26 O 0.000000 27 H 0.951624 0.000000 28 H 2.009530 2.677514 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 0.675444 1.260405 -0.893683 2 6 0 1.604574 0.213561 -0.288914 3 6 0 2.155743 -0.780253 -1.081284 4 6 0 3.037509 -1.707894 -0.544661 5 6 0 3.376849 -1.644088 0.793717 6 6 0 2.835936 -0.647090 1.593568 7 6 0 1.959191 0.275517 1.055676 8 1 0 1.552889 1.050045 1.681485 9 1 0 3.100591 -0.590184 2.633921 10 1 0 4.059165 -2.360861 1.213652 11 1 0 3.458317 -2.471876 -1.173137 12 1 0 1.905329 -0.829714 -2.126921 13 6 0 -0.604664 1.397168 -0.060733 14 6 0 -1.634782 0.317684 -0.047929 15 6 0 -1.562485 -0.807841 -0.862113 16 6 0 -2.562794 -1.764231 -0.821428 17 6 0 -3.638764 -1.604650 0.035267 18 6 0 -3.718593 -0.487000 0.852797 19 6 0 -2.723013 0.469421 0.808726 20 1 0 -2.774914 1.341411 1.430578 21 1 0 -4.553585 -0.364637 1.517977 22 1 0 -4.413905 -2.348953 0.066627 23 1 0 -2.500316 -2.630632 -1.453799 24 1 0 -0.731736 -0.957064 -1.523324 25 8 0 -0.753094 2.400392 0.579658 26 8 0 1.302810 2.498267 -0.986190 27 1 0 0.895731 3.080964 -0.353466 28 1 0 0.403799 0.947985 -1.895375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8392350 0.3767685 0.3128057 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.4611864660 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870070381 A.U. after 13 cycles Convg = 0.5164D-08 -V/T = 2.0012 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 -0.000084072 0.000198070 0.001905029 2 6 -0.000483864 0.000956259 -0.000599957 3 6 0.000228998 -0.000147718 0.000696383 4 6 0.000377226 -0.000157635 -0.000552065 5 6 -0.000631643 -0.000091993 0.000078754 6 6 0.000366200 0.000082099 0.000637658 7 6 0.000274790 0.000236251 -0.000925831 8 1 -0.000133622 -0.000018027 -0.000164580 9 1 -0.000273355 -0.000056290 0.000008345 10 1 0.000033703 0.000045118 0.000234850 11 1 0.000239831 0.000065083 0.000103451 12 1 0.000176222 0.000263540 0.000016326 13 6 0.000250604 0.000200123 -0.001996950 14 6 0.000109627 -0.000318459 0.000159636 15 6 -0.000119953 -0.000545297 0.000199818 16 6 -0.000103653 -0.000147608 -0.000069803 17 6 0.000209235 -0.000079747 0.000041667 18 6 0.000131023 0.000201633 0.000086795 19 6 0.000147943 -0.000214307 -0.000151769 20 1 -0.000391777 0.000128868 -0.000163683 21 1 -0.000249796 -0.000072294 -0.000182097 22 1 0.000098695 -0.000210666 0.000077532 23 1 0.000240810 0.000050816 0.000129618 24 1 -0.000048935 -0.000006687 -0.000235002 25 8 -0.000131236 0.000033351 0.000956191 26 8 -0.000188656 -0.000674444 -0.000337183 27 1 -0.000238593 0.000104963 0.000114152 28 1 0.000194250 0.000175000 -0.000067286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996950 RMS 0.000429973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002238179 RMS 0.000400277 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.61D-05 DEPred=-1.01D-04 R= 6.57D-01 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.4270D+00 4.7685D-01 Trust test= 6.57D-01 RLast= 1.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00200 0.00653 0.01133 0.01573 0.02075 Eigenvalues --- 0.02097 0.02104 0.02110 0.02120 0.02127 Eigenvalues --- 0.02129 0.02131 0.02134 0.02134 0.02135 Eigenvalues --- 0.02142 0.02144 0.02150 0.02156 0.02160 Eigenvalues --- 0.02285 0.02646 0.04074 0.06550 0.07342 Eigenvalues --- 0.08595 0.15788 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16022 Eigenvalues --- 0.16051 0.16220 0.19327 0.21984 0.21999 Eigenvalues --- 0.22003 0.22043 0.22631 0.23479 0.23720 Eigenvalues --- 0.24783 0.24946 0.26085 0.31564 0.31631 Eigenvalues --- 0.32109 0.33150 0.33237 0.33254 0.33295 Eigenvalues --- 0.33344 0.33384 0.33385 0.33406 0.33955 Eigenvalues --- 0.36343 0.38171 0.41693 0.41788 0.41839 Eigenvalues --- 0.41911 0.44445 0.45485 0.45649 0.45911 Eigenvalues --- 0.46104 0.46144 0.46268 0.46460 0.49241 Eigenvalues --- 0.59740 0.72444 0.98975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.27795358D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87222 0.22041 -0.14855 0.01987 0.03606 Iteration 1 RMS(Cart)= 0.01894110 RMS(Int)= 0.00010281 Iteration 2 RMS(Cart)= 0.00014679 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88139 -0.00044 0.00002 -0.00093 -0.00091 2.88048 R2 2.89763 0.00114 0.00085 0.00164 0.00250 2.90012 R3 2.62832 -0.00021 -0.00002 0.00029 0.00028 2.62859 R4 2.04823 0.00020 0.00007 -0.00043 -0.00036 2.04786 R5 2.61801 0.00069 -0.00004 0.00094 0.00090 2.61891 R6 2.63040 -0.00038 -0.00002 -0.00064 -0.00066 2.62974 R7 2.62257 -0.00017 -0.00003 -0.00038 -0.00041 2.62216 R8 2.03399 0.00018 -0.00007 0.00023 0.00016 2.03415 R9 2.61198 0.00063 0.00005 0.00075 0.00080 2.61278 R10 2.03155 0.00026 -0.00012 0.00037 0.00026 2.03180 R11 2.62281 -0.00002 -0.00004 -0.00005 -0.00009 2.62272 R12 2.03149 0.00023 -0.00012 0.00033 0.00021 2.03170 R13 2.61112 0.00067 0.00001 0.00078 0.00079 2.61191 R14 2.03145 0.00025 -0.00010 0.00034 0.00024 2.03169 R15 2.03232 0.00020 -0.00013 0.00035 0.00022 2.03254 R16 2.81981 0.00110 0.00011 -0.00017 -0.00006 2.81975 R17 2.26656 -0.00036 0.00010 0.00009 0.00019 2.26675 R18 2.62864 0.00012 -0.00017 0.00046 0.00029 2.62894 R19 2.63285 0.00026 0.00012 0.00013 0.00025 2.63310 R20 2.61640 0.00024 -0.00005 0.00005 -0.00001 2.61640 R21 2.02616 -0.00011 0.00008 0.00018 0.00025 2.02642 R22 2.61651 0.00006 0.00003 0.00020 0.00022 2.61673 R23 2.03042 0.00026 -0.00013 0.00038 0.00026 2.03068 R24 2.62112 0.00033 0.00008 0.00027 0.00034 2.62146 R25 2.03162 0.00024 -0.00011 0.00032 0.00021 2.03183 R26 2.61019 0.00013 -0.00010 0.00025 0.00016 2.61035 R27 2.03060 0.00025 -0.00012 0.00035 0.00023 2.03082 R28 2.02629 0.00044 -0.00013 0.00062 0.00049 2.02679 R29 1.79831 0.00012 0.00009 0.00008 0.00017 1.79848 A1 1.93317 0.00153 0.00130 -0.00054 0.00075 1.93392 A2 1.94181 -0.00048 -0.00013 0.00054 0.00041 1.94222 A3 1.89798 -0.00008 -0.00005 -0.00012 -0.00017 1.89781 A4 1.91062 -0.00121 0.00001 -0.00027 -0.00028 1.91034 A5 1.89495 -0.00010 -0.00133 0.00325 0.00192 1.89687 A6 1.88401 0.00032 0.00015 -0.00283 -0.00267 1.88134 A7 2.10376 0.00066 0.00048 -0.00068 -0.00020 2.10355 A8 2.10345 -0.00070 -0.00045 0.00062 0.00017 2.10362 A9 2.07494 0.00004 -0.00004 0.00024 0.00020 2.07514 A10 2.10728 0.00001 0.00000 -0.00001 -0.00001 2.10728 A11 2.08982 0.00012 -0.00001 0.00030 0.00029 2.09012 A12 2.08604 -0.00013 0.00000 -0.00028 -0.00029 2.08575 A13 2.09387 0.00001 0.00005 -0.00007 -0.00002 2.09384 A14 2.09171 -0.00005 -0.00005 -0.00014 -0.00019 2.09151 A15 2.09760 0.00004 0.00001 0.00021 0.00021 2.09782 A16 2.08921 -0.00008 -0.00005 -0.00009 -0.00015 2.08906 A17 2.09820 -0.00001 0.00001 -0.00010 -0.00009 2.09811 A18 2.09578 0.00010 0.00005 0.00019 0.00024 2.09602 A19 2.09739 0.00004 -0.00001 0.00020 0.00019 2.09758 A20 2.09416 0.00010 0.00005 0.00035 0.00040 2.09456 A21 2.09164 -0.00014 -0.00004 -0.00055 -0.00059 2.09104 A22 2.10363 -0.00001 0.00005 -0.00026 -0.00020 2.10342 A23 2.09198 -0.00006 -0.00009 0.00049 0.00040 2.09238 A24 2.08756 0.00007 0.00004 -0.00022 -0.00019 2.08737 A25 2.11351 0.00224 0.00000 0.00202 0.00202 2.11553 A26 2.05777 -0.00130 0.00047 -0.00097 -0.00050 2.05727 A27 2.11190 -0.00094 -0.00051 -0.00104 -0.00155 2.11035 A28 2.14653 0.00103 -0.00014 0.00076 0.00063 2.14716 A29 2.05522 -0.00069 0.00015 -0.00003 0.00012 2.05534 A30 2.08129 -0.00034 -0.00001 -0.00072 -0.00073 2.08056 A31 2.09922 0.00030 0.00005 0.00067 0.00072 2.09994 A32 2.11045 -0.00025 -0.00027 -0.00056 -0.00083 2.10961 A33 2.07347 -0.00005 0.00023 -0.00010 0.00012 2.07360 A34 2.09441 0.00000 0.00002 -0.00010 -0.00008 2.09433 A35 2.09174 -0.00010 -0.00016 -0.00012 -0.00028 2.09146 A36 2.09703 0.00009 0.00014 0.00022 0.00036 2.09739 A37 2.09703 -0.00022 -0.00006 -0.00039 -0.00045 2.09658 A38 2.09272 0.00007 0.00003 -0.00003 0.00000 2.09272 A39 2.09343 0.00015 0.00003 0.00042 0.00045 2.09388 A40 2.09169 0.00015 0.00002 0.00035 0.00038 2.09207 A41 2.09595 0.00012 0.00013 0.00042 0.00055 2.09650 A42 2.09554 -0.00027 -0.00016 -0.00077 -0.00092 2.09462 A43 2.10272 0.00011 -0.00001 0.00019 0.00017 2.10289 A44 2.07483 -0.00011 0.00003 -0.00024 -0.00020 2.07463 A45 2.10564 0.00001 -0.00002 0.00005 0.00003 2.10567 A46 1.88367 0.00018 -0.00006 0.00077 0.00071 1.88437 D1 2.28363 0.00045 -0.00542 -0.00639 -0.01181 2.27182 D2 -0.90739 0.00047 -0.00570 -0.00203 -0.00774 -0.91513 D3 -1.87018 -0.00036 -0.00462 -0.00674 -0.01136 -1.88154 D4 1.22199 -0.00034 -0.00491 -0.00239 -0.00730 1.21469 D5 0.20260 -0.00030 -0.00454 -0.00997 -0.01451 0.18810 D6 -2.98842 -0.00028 -0.00482 -0.00562 -0.01044 -2.99886 D7 -1.23678 -0.00048 -0.00078 -0.01721 -0.01798 -1.25477 D8 1.90622 -0.00080 -0.00598 -0.02225 -0.02823 1.87799 D9 2.89887 -0.00008 -0.00147 -0.01734 -0.01881 2.88006 D10 -0.24131 -0.00039 -0.00667 -0.02237 -0.02905 -0.27037 D11 0.84607 0.00027 -0.00090 -0.01565 -0.01655 0.82952 D12 -2.29411 -0.00004 -0.00610 -0.02069 -0.02679 -2.32090 D13 -1.92284 -0.00019 -0.00983 0.04323 0.03339 -1.88945 D14 0.21957 0.00060 -0.00829 0.04271 0.03442 0.25398 D15 2.27921 -0.00001 -0.00980 0.04483 0.03503 2.31424 D16 3.10318 0.00008 -0.00017 0.00411 0.00394 3.10712 D17 -0.02877 0.00013 0.00056 0.00346 0.00401 -0.02476 D18 0.01022 0.00008 0.00013 -0.00019 -0.00006 0.01016 D19 -3.12174 0.00013 0.00085 -0.00084 0.00001 -3.12172 D20 -3.10411 -0.00010 -0.00012 -0.00301 -0.00313 -3.10724 D21 0.03165 -0.00005 -0.00055 -0.00101 -0.00156 0.03009 D22 -0.01114 -0.00006 -0.00039 0.00124 0.00086 -0.01028 D23 3.12462 -0.00001 -0.00082 0.00324 0.00243 3.12705 D24 -0.00268 -0.00005 0.00019 -0.00101 -0.00082 -0.00350 D25 -3.13939 0.00001 0.00030 -0.00027 0.00004 -3.13936 D26 3.12929 -0.00010 -0.00053 -0.00036 -0.00089 3.12840 D27 -0.00742 -0.00005 -0.00042 0.00038 -0.00003 -0.00745 D28 -0.00408 0.00000 -0.00026 0.00116 0.00091 -0.00318 D29 3.14114 0.00003 0.00002 0.00058 0.00060 -3.14145 D30 3.13261 -0.00005 -0.00037 0.00041 0.00005 3.13266 D31 -0.00536 -0.00002 -0.00009 -0.00017 -0.00026 -0.00562 D32 0.00315 0.00002 0.00000 -0.00012 -0.00011 0.00304 D33 -3.13618 0.00000 0.00044 -0.00160 -0.00116 -3.13734 D34 3.14112 -0.00001 -0.00027 0.00047 0.00019 3.14132 D35 0.00179 -0.00003 0.00016 -0.00101 -0.00085 0.00094 D36 0.00454 0.00002 0.00032 -0.00110 -0.00077 0.00377 D37 -3.13123 -0.00003 0.00075 -0.00310 -0.00234 -3.13357 D38 -3.13931 0.00003 -0.00011 0.00038 0.00027 -3.13904 D39 0.00810 -0.00002 0.00032 -0.00162 -0.00130 0.00680 D40 -0.09962 -0.00010 -0.00193 0.00100 -0.00092 -0.10054 D41 3.06022 -0.00003 -0.00162 0.00020 -0.00141 3.05881 D42 3.04051 0.00022 0.00345 0.00619 0.00964 3.05015 D43 -0.08283 0.00029 0.00376 0.00539 0.00915 -0.07368 D44 -3.12142 0.00004 0.00031 -0.00108 -0.00077 -3.12219 D45 0.03055 -0.00004 0.00001 -0.00193 -0.00192 0.02863 D46 0.00167 -0.00003 0.00000 -0.00026 -0.00027 0.00140 D47 -3.12956 -0.00012 -0.00029 -0.00111 -0.00141 -3.13097 D48 3.12641 -0.00003 -0.00024 0.00053 0.00029 3.12670 D49 -0.01289 -0.00003 -0.00017 0.00065 0.00049 -0.01241 D50 0.00236 0.00002 0.00006 -0.00025 -0.00019 0.00216 D51 -3.13694 0.00002 0.00013 -0.00013 0.00000 -3.13694 D52 -0.00359 0.00002 -0.00016 0.00071 0.00055 -0.00304 D53 3.14088 0.00000 -0.00002 -0.00002 -0.00004 3.14084 D54 3.12785 0.00010 0.00013 0.00154 0.00166 3.12951 D55 -0.01086 0.00008 0.00027 0.00081 0.00107 -0.00979 D56 0.00151 0.00001 0.00027 -0.00064 -0.00037 0.00114 D57 -3.14004 0.00000 0.00013 -0.00014 -0.00001 -3.14005 D58 3.14021 0.00003 0.00013 0.00009 0.00022 3.14043 D59 -0.00134 0.00003 -0.00001 0.00059 0.00058 -0.00076 D60 0.00250 -0.00002 -0.00022 0.00013 -0.00009 0.00241 D61 -3.14054 -0.00003 -0.00018 -0.00006 -0.00023 -3.14078 D62 -3.13914 -0.00002 -0.00008 -0.00037 -0.00045 -3.13959 D63 0.00100 -0.00003 -0.00004 -0.00055 -0.00060 0.00041 D64 -0.00443 0.00001 0.00005 0.00032 0.00037 -0.00406 D65 3.13482 0.00001 -0.00002 0.00019 0.00017 3.13500 D66 3.13861 0.00002 0.00002 0.00050 0.00051 3.13912 D67 -0.00532 0.00002 -0.00006 0.00038 0.00032 -0.00501 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.079385 0.001800 NO RMS Displacement 0.018934 0.001200 NO Predicted change in Energy=-3.955845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127538 -0.032267 0.088874 2 6 0 0.015577 0.027997 1.607847 3 6 0 1.140967 0.238268 2.388812 4 6 0 1.038390 0.334534 3.769248 5 6 0 -0.197486 0.224578 4.379310 6 6 0 -1.331027 0.021849 3.604582 7 6 0 -1.225180 -0.073381 2.229773 8 1 0 -2.110685 -0.223118 1.637897 9 1 0 -2.295062 -0.060460 4.073359 10 1 0 -0.281516 0.298692 5.448587 11 1 0 1.920753 0.499868 4.360961 12 1 0 2.105210 0.337175 1.920684 13 6 0 -0.580728 -1.277783 -0.460931 14 6 0 -0.007243 -2.641757 -0.268090 15 6 0 1.239820 -2.865596 0.306447 16 6 0 1.727707 -4.154674 0.437557 17 6 0 0.971886 -5.228872 -0.000924 18 6 0 -0.273807 -5.016298 -0.573141 19 6 0 -0.758520 -3.729809 -0.707655 20 1 0 -1.717312 -3.550686 -1.153692 21 1 0 -0.860651 -5.850083 -0.912734 22 1 0 1.351593 -6.229420 0.102914 23 1 0 2.692301 -4.318554 0.881899 24 1 0 1.836172 -2.048660 0.662647 25 8 0 -1.617240 -1.121886 -1.044175 26 8 0 -0.410840 1.105799 -0.502574 27 1 0 -1.227109 0.858895 -0.925068 28 1 0 1.175868 -0.081452 -0.181221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524285 0.000000 3 C 2.527833 1.385866 0.000000 4 C 3.809114 2.410761 1.387585 0.000000 5 C 4.310388 2.786583 2.398692 1.382626 0.000000 6 C 3.806645 2.408388 2.763275 2.395627 1.387883 7 C 2.532782 1.391598 2.391876 2.767694 2.401134 8 H 2.728651 2.141249 3.368975 3.843216 3.372849 9 H 4.663250 3.380181 3.838389 3.370520 2.138850 10 H 5.385478 3.861712 3.374808 2.136262 1.075131 11 H 4.663637 3.381123 2.136790 1.075185 2.136131 12 H 2.720882 2.135421 1.076425 2.134315 3.370449 13 C 1.534679 2.518032 3.658372 4.807862 5.082509 14 C 2.637238 3.263011 4.083142 5.123647 5.463551 15 C 3.051600 3.400778 3.738982 4.719364 5.310672 16 C 4.435804 4.668587 4.842478 5.632789 6.198518 17 C 5.265519 5.580085 5.969007 6.720872 7.091826 18 C 5.043799 5.503214 6.195580 7.014957 7.211059 19 C 3.884761 4.481281 5.379757 6.307966 6.467546 20 H 4.162537 4.841071 5.922437 6.850122 6.868522 21 H 5.985543 6.455458 7.209348 7.986039 8.083750 22 H 6.316898 6.573053 6.862993 7.524998 7.895650 23 H 5.057583 5.156002 5.044011 5.720440 6.420497 24 H 2.704530 2.918985 2.948388 3.995878 4.808010 25 O 2.348472 3.319870 4.609026 5.687053 5.765661 26 O 1.390991 2.407772 3.394235 4.576416 4.965366 27 H 1.912411 2.941142 4.120044 5.238706 5.440488 28 H 1.083682 2.135186 2.590078 3.974689 4.772651 6 7 8 9 10 6 C 0.000000 7 C 1.382163 0.000000 8 H 2.129725 1.075573 0.000000 9 H 1.075123 2.131578 2.447842 0.000000 10 H 2.139735 3.374863 4.259049 2.464672 0.000000 11 H 3.372637 3.842847 4.918361 4.262602 2.464425 12 H 3.839618 3.369805 4.262354 4.914724 4.259582 13 C 4.333635 3.017580 2.803242 4.998060 6.123496 14 C 4.883113 3.784077 3.729218 5.544852 6.434427 15 C 5.081761 4.191881 4.470048 5.878248 6.226458 16 C 6.068711 5.346824 5.624162 6.794432 6.998562 17 C 6.772973 6.031765 6.102913 7.347463 7.862706 18 C 6.629783 5.761411 5.589041 7.087719 8.031836 19 C 5.744397 4.713355 4.430219 6.219580 7.372629 20 H 5.962667 4.876645 4.361240 6.311698 7.776201 21 H 7.423408 6.586237 6.303256 7.774213 8.866185 22 H 7.650914 7.004291 7.100648 8.192593 8.594155 23 H 6.514543 5.931686 6.357106 7.293186 7.142631 24 H 4.793031 3.966041 4.456612 5.714279 5.735842 25 O 4.795934 3.460029 2.871372 5.270220 6.779244 26 O 4.346311 3.085342 3.039261 5.084251 6.007034 27 H 4.607513 3.289705 2.918946 5.193265 6.467723 28 H 4.541750 3.402644 3.759080 5.490832 5.827796 11 12 13 14 15 11 H 0.000000 12 H 2.452641 0.000000 13 C 5.715601 3.936298 0.000000 14 C 5.917354 4.257607 1.492145 0.000000 15 C 5.313106 3.689498 2.534643 1.391173 0.000000 16 C 6.090577 4.745406 3.796400 2.407676 1.384538 17 C 7.262565 5.996489 4.270049 2.779071 2.398195 18 C 7.719426 6.366989 3.752770 2.408851 2.773133 19 C 7.124573 5.625786 2.470812 1.393374 2.401797 20 H 7.749445 6.259306 2.633975 2.129503 3.368380 21 H 8.710336 7.423392 4.603087 3.381898 3.847798 22 H 7.983622 6.855099 5.345137 3.854271 3.371829 23 H 5.993025 4.806200 4.664997 3.379594 2.133526 24 H 4.492180 2.710580 2.774542 2.148537 1.072333 25 O 6.660553 4.977537 1.199514 2.346147 3.609362 26 O 5.427472 3.576795 2.389992 3.776513 4.376205 27 H 6.162794 4.413031 2.280050 3.764871 4.634026 28 H 4.639418 2.336006 2.143613 2.821783 2.827254 16 17 18 19 20 16 C 0.000000 17 C 1.384713 0.000000 18 C 2.402075 1.387217 0.000000 19 C 2.770080 2.396031 1.381338 0.000000 20 H 3.842529 3.372977 2.137468 1.072528 0.000000 21 H 3.375988 2.139040 1.074666 2.132616 2.465595 22 H 2.134951 1.075200 2.137905 3.370112 4.262963 23 H 1.074588 2.137261 3.376653 3.844667 4.917107 24 H 2.120784 3.361706 3.845265 3.381777 4.264085 25 O 4.752052 4.965811 4.146460 2.766208 2.433326 26 O 5.755850 6.503203 6.124038 4.852427 4.879926 27 H 5.976919 6.538389 5.962427 4.617689 4.442631 28 H 4.156747 5.154614 5.158281 4.162871 4.620798 21 22 23 24 25 21 H 0.000000 22 H 2.463628 0.000000 23 H 4.264945 2.460838 0.000000 24 H 4.919908 4.245806 2.435867 0.000000 25 O 4.790151 6.018029 5.700928 3.962095 0.000000 26 O 6.982469 7.568238 6.400770 4.044430 2.590621 27 H 6.718991 7.612533 6.740392 4.512029 2.022346 28 H 6.161139 6.157038 4.624156 2.240094 3.103006 26 27 28 26 O 0.000000 27 H 0.951713 0.000000 28 H 2.007605 2.685491 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 0.674730 1.244183 -0.905107 2 6 0 1.611390 0.208493 -0.293993 3 6 0 2.149102 -0.802095 -1.075146 4 6 0 3.034092 -1.722997 -0.532812 5 6 0 3.391382 -1.635390 0.799976 6 6 0 2.864020 -0.621882 1.587954 7 6 0 1.982882 0.293817 1.044386 8 1 0 1.585639 1.079888 1.661757 9 1 0 3.141425 -0.546658 2.623945 10 1 0 4.076867 -2.346750 1.224222 11 1 0 3.444141 -2.499957 -1.152661 12 1 0 1.885534 -0.869922 -2.116598 13 6 0 -0.601242 1.388389 -0.064668 14 6 0 -1.640403 0.317726 -0.046700 15 6 0 -1.583843 -0.807480 -0.862834 16 6 0 -2.591457 -1.755902 -0.816419 17 6 0 -3.660298 -1.588661 0.047897 18 6 0 -3.724765 -0.471227 0.867383 19 6 0 -2.721463 0.476943 0.817853 20 1 0 -2.761738 1.348595 1.441486 21 1 0 -4.553942 -0.341884 1.538682 22 1 0 -4.441257 -2.326816 0.083756 23 1 0 -2.540225 -2.621752 -1.450783 24 1 0 -0.759452 -0.961675 -1.531041 25 8 0 -0.733923 2.386944 0.586575 26 8 0 1.297083 2.482980 -1.018761 27 1 0 0.913762 3.064680 -0.370343 28 1 0 0.399199 0.919351 -1.901567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8429876 0.3739299 0.3117941 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.7689484844 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870130575 A.U. after 13 cycles Convg = 0.3671D-08 -V/T = 2.0012 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 0.000224761 0.000072303 0.000908406 2 6 -0.000060876 0.000229506 -0.000336818 3 6 0.000050626 -0.000212585 0.000512837 4 6 0.000183110 -0.000002599 -0.000385733 5 6 -0.000471812 -0.000095114 -0.000027069 6 6 0.000334674 0.000064374 0.000467453 7 6 0.000054155 0.000145077 -0.000539079 8 1 -0.000001539 0.000015604 -0.000118229 9 1 -0.000165897 -0.000008483 0.000017873 10 1 0.000028437 0.000021644 0.000144426 11 1 0.000131663 0.000031175 0.000081995 12 1 0.000096894 0.000201049 0.000017336 13 6 -0.000651017 0.000448674 -0.000660228 14 6 0.000601554 -0.000494659 0.000093919 15 6 -0.000215018 -0.000185622 0.000128125 16 6 -0.000088025 -0.000210586 -0.000062576 17 6 0.000137624 0.000047969 0.000079150 18 6 0.000087297 0.000195897 0.000053057 19 6 0.000038585 -0.000130512 -0.000207709 20 1 -0.000203455 0.000062167 -0.000061238 21 1 -0.000138540 -0.000064684 -0.000109220 22 1 0.000047813 -0.000130371 0.000027372 23 1 0.000138295 0.000024350 0.000087468 24 1 -0.000044973 -0.000039055 -0.000159334 25 8 0.000342358 0.000456011 0.000574870 26 8 -0.000506044 -0.000735178 -0.000628988 27 1 -0.000044905 0.000067245 0.000172373 28 1 0.000094256 0.000226403 -0.000070440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908406 RMS 0.000281201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001452988 RMS 0.000287585 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -6.02D-05 DEPred=-3.96D-05 R= 1.52D+00 SS= 1.41D+00 RLast= 8.85D-02 DXNew= 1.4270D+00 2.6543D-01 Trust test= 1.52D+00 RLast= 8.85D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00193 0.00469 0.01123 0.01565 0.02068 Eigenvalues --- 0.02078 0.02098 0.02109 0.02115 0.02122 Eigenvalues --- 0.02127 0.02132 0.02132 0.02134 0.02135 Eigenvalues --- 0.02141 0.02144 0.02149 0.02156 0.02163 Eigenvalues --- 0.02277 0.02587 0.04103 0.06502 0.07395 Eigenvalues --- 0.08576 0.15728 0.15928 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16079 0.16198 0.20057 0.21952 0.21988 Eigenvalues --- 0.22007 0.22018 0.22337 0.23382 0.23668 Eigenvalues --- 0.24692 0.25436 0.26567 0.31378 0.32092 Eigenvalues --- 0.32432 0.33235 0.33252 0.33262 0.33302 Eigenvalues --- 0.33344 0.33384 0.33385 0.33457 0.34214 Eigenvalues --- 0.37237 0.38458 0.41683 0.41744 0.41802 Eigenvalues --- 0.42070 0.44479 0.45409 0.45674 0.45918 Eigenvalues --- 0.46112 0.46173 0.46267 0.46562 0.48765 Eigenvalues --- 0.57176 0.60172 0.99283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.07026710D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17272 -0.94404 -0.40719 0.08930 0.08921 Iteration 1 RMS(Cart)= 0.03161607 RMS(Int)= 0.00030544 Iteration 2 RMS(Cart)= 0.00043978 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88048 -0.00016 -0.00125 0.00064 -0.00060 2.87988 R2 2.90012 0.00007 0.00243 -0.00065 0.00178 2.90190 R3 2.62859 -0.00014 0.00019 0.00001 0.00021 2.62880 R4 2.04786 0.00010 -0.00058 -0.00044 -0.00102 2.04684 R5 2.61891 0.00037 0.00116 0.00003 0.00119 2.62009 R6 2.62974 -0.00018 -0.00089 -0.00015 -0.00104 2.62870 R7 2.62216 -0.00012 -0.00057 -0.00032 -0.00089 2.62126 R8 2.03415 0.00010 0.00009 -0.00012 -0.00003 2.03411 R9 2.61278 0.00035 0.00108 -0.00004 0.00104 2.61382 R10 2.03180 0.00016 0.00023 -0.00011 0.00012 2.03193 R11 2.62272 -0.00017 -0.00011 -0.00096 -0.00107 2.62165 R12 2.03170 0.00014 0.00017 -0.00011 0.00006 2.03176 R13 2.61191 0.00042 0.00105 0.00022 0.00127 2.61318 R14 2.03169 0.00016 0.00022 -0.00008 0.00014 2.03183 R15 2.03254 0.00006 0.00014 -0.00037 -0.00023 2.03230 R16 2.81975 0.00097 0.00080 0.00132 0.00212 2.82187 R17 2.26675 -0.00052 0.00013 -0.00044 -0.00031 2.26644 R18 2.62894 -0.00007 0.00042 -0.00084 -0.00042 2.62852 R19 2.63310 0.00016 0.00029 0.00016 0.00045 2.63354 R20 2.61640 0.00019 0.00001 0.00004 0.00005 2.61645 R21 2.02642 -0.00011 0.00010 -0.00004 0.00006 2.02648 R22 2.61673 -0.00006 0.00023 -0.00032 -0.00009 2.61664 R23 2.03068 0.00016 0.00024 -0.00012 0.00011 2.03079 R24 2.62146 0.00017 0.00049 -0.00020 0.00028 2.62174 R25 2.03183 0.00014 0.00018 -0.00015 0.00003 2.03186 R26 2.61035 0.00001 0.00015 -0.00039 -0.00025 2.61010 R27 2.03082 0.00016 0.00018 -0.00002 0.00016 2.03099 R28 2.02679 0.00022 0.00058 -0.00045 0.00013 2.02692 R29 1.79848 -0.00006 0.00037 -0.00055 -0.00018 1.79829 A1 1.93392 0.00075 0.00145 -0.00265 -0.00117 1.93275 A2 1.94222 0.00022 0.00008 0.00499 0.00507 1.94729 A3 1.89781 -0.00008 0.00047 0.00104 0.00149 1.89931 A4 1.91034 -0.00132 -0.00339 -0.00262 -0.00600 1.90434 A5 1.89687 0.00021 0.00323 0.00231 0.00554 1.90241 A6 1.88134 0.00021 -0.00183 -0.00307 -0.00491 1.87644 A7 2.10355 0.00066 -0.00016 0.00217 0.00201 2.10556 A8 2.10362 -0.00062 0.00004 -0.00165 -0.00161 2.10200 A9 2.07514 -0.00005 0.00033 -0.00064 -0.00031 2.07483 A10 2.10728 0.00001 -0.00005 0.00014 0.00009 2.10737 A11 2.09012 0.00008 0.00043 -0.00001 0.00042 2.09054 A12 2.08575 -0.00009 -0.00039 -0.00016 -0.00055 2.08520 A13 2.09384 0.00004 -0.00002 0.00028 0.00025 2.09410 A14 2.09151 -0.00002 -0.00031 0.00018 -0.00014 2.09138 A15 2.09782 -0.00001 0.00033 -0.00045 -0.00012 2.09770 A16 2.08906 -0.00005 -0.00019 -0.00020 -0.00039 2.08867 A17 2.09811 -0.00002 -0.00014 -0.00004 -0.00018 2.09793 A18 2.09602 0.00007 0.00033 0.00023 0.00056 2.09658 A19 2.09758 0.00001 0.00025 -0.00003 0.00022 2.09780 A20 2.09456 0.00005 0.00057 -0.00003 0.00054 2.09510 A21 2.09104 -0.00006 -0.00082 0.00006 -0.00076 2.09028 A22 2.10342 0.00003 -0.00031 0.00044 0.00013 2.10355 A23 2.09238 -0.00012 0.00044 -0.00074 -0.00031 2.09208 A24 2.08737 0.00008 -0.00012 0.00030 0.00018 2.08755 A25 2.11553 0.00145 0.00357 -0.00009 0.00348 2.11901 A26 2.05727 -0.00136 -0.00198 -0.00157 -0.00355 2.05372 A27 2.11035 -0.00010 -0.00164 0.00168 0.00003 2.11038 A28 2.14716 0.00064 0.00151 -0.00079 0.00072 2.14787 A29 2.05534 -0.00050 -0.00036 0.00026 -0.00010 2.05524 A30 2.08056 -0.00014 -0.00114 0.00055 -0.00059 2.07997 A31 2.09994 0.00014 0.00109 -0.00027 0.00082 2.10076 A32 2.10961 -0.00013 -0.00127 -0.00020 -0.00147 2.10815 A33 2.07360 -0.00002 0.00019 0.00046 0.00065 2.07425 A34 2.09433 -0.00001 -0.00014 -0.00009 -0.00023 2.09410 A35 2.09146 -0.00004 -0.00038 -0.00006 -0.00044 2.09102 A36 2.09739 0.00006 0.00052 0.00015 0.00067 2.09806 A37 2.09658 -0.00011 -0.00066 0.00022 -0.00044 2.09614 A38 2.09272 0.00005 0.00002 0.00012 0.00014 2.09286 A39 2.09388 0.00006 0.00064 -0.00034 0.00030 2.09419 A40 2.09207 0.00009 0.00055 -0.00001 0.00054 2.09261 A41 2.09650 0.00005 0.00079 -0.00009 0.00070 2.09720 A42 2.09462 -0.00014 -0.00135 0.00010 -0.00125 2.09337 A43 2.10289 0.00002 0.00030 -0.00040 -0.00010 2.10279 A44 2.07463 -0.00004 -0.00052 0.00034 -0.00018 2.07445 A45 2.10567 0.00002 0.00022 0.00006 0.00027 2.10594 A46 1.88437 0.00003 0.00141 -0.00173 -0.00031 1.88406 D1 2.27182 0.00052 -0.01533 -0.00464 -0.01998 2.25184 D2 -0.91513 0.00050 -0.00986 -0.00787 -0.01774 -0.93287 D3 -1.88154 -0.00049 -0.01857 -0.00639 -0.02496 -1.90651 D4 1.21469 -0.00051 -0.01310 -0.00962 -0.02272 1.19197 D5 0.18810 -0.00014 -0.02050 -0.00653 -0.02702 0.16108 D6 -2.99886 -0.00016 -0.01503 -0.00976 -0.02477 -3.02363 D7 -1.25477 -0.00032 -0.01570 -0.01661 -0.03231 -1.28708 D8 1.87799 -0.00030 -0.02201 -0.01463 -0.03664 1.84135 D9 2.88006 -0.00020 -0.01447 -0.01934 -0.03383 2.84623 D10 -0.27037 -0.00018 -0.02078 -0.01735 -0.03815 -0.30852 D11 0.82952 0.00017 -0.01223 -0.01549 -0.02770 0.80182 D12 -2.32090 0.00018 -0.01854 -0.01351 -0.03203 -2.35293 D13 -1.88945 0.00010 0.04451 0.01457 0.05911 -1.83034 D14 0.25398 0.00028 0.04417 0.01275 0.05686 0.31085 D15 2.31424 -0.00007 0.04507 0.01231 0.05740 2.37164 D16 3.10712 0.00000 0.00493 -0.00332 0.00160 3.10873 D17 -0.02476 0.00007 0.00573 0.00007 0.00579 -0.01897 D18 0.01016 0.00003 -0.00046 -0.00011 -0.00057 0.00959 D19 -3.12172 0.00011 0.00034 0.00327 0.00361 -3.11811 D20 -3.10724 -0.00004 -0.00403 0.00212 -0.00192 -3.10916 D21 0.03009 -0.00002 -0.00199 0.00096 -0.00104 0.02905 D22 -0.01028 -0.00004 0.00133 -0.00099 0.00035 -0.00994 D23 3.12705 -0.00003 0.00337 -0.00214 0.00123 3.12827 D24 -0.00350 0.00000 -0.00079 0.00175 0.00096 -0.00255 D25 -3.13936 0.00002 0.00058 0.00039 0.00097 -3.13839 D26 3.12840 -0.00008 -0.00158 -0.00162 -0.00321 3.12519 D27 -0.00745 -0.00006 -0.00021 -0.00298 -0.00320 -0.01065 D28 -0.00318 -0.00003 0.00119 -0.00229 -0.00110 -0.00428 D29 -3.14145 0.00001 0.00084 -0.00083 0.00001 -3.14144 D30 3.13266 -0.00004 -0.00019 -0.00093 -0.00112 3.13154 D31 -0.00562 -0.00001 -0.00054 0.00053 -0.00001 -0.00563 D32 0.00304 0.00002 -0.00032 0.00120 0.00088 0.00392 D33 -3.13734 0.00003 -0.00152 0.00232 0.00080 -3.13654 D34 3.14132 -0.00001 0.00002 -0.00025 -0.00023 3.14109 D35 0.00094 -0.00001 -0.00117 0.00086 -0.00031 0.00063 D36 0.00377 0.00001 -0.00095 0.00045 -0.00050 0.00326 D37 -3.13357 0.00000 -0.00298 0.00160 -0.00138 -3.13496 D38 -3.13904 0.00001 0.00025 -0.00067 -0.00042 -3.13946 D39 0.00680 -0.00001 -0.00178 0.00049 -0.00130 0.00550 D40 -0.10054 0.00013 0.00242 0.00965 0.01207 -0.08848 D41 3.05881 0.00015 0.00174 0.00836 0.01010 3.06891 D42 3.05015 0.00011 0.00893 0.00762 0.01655 3.06670 D43 -0.07368 0.00014 0.00826 0.00633 0.01458 -0.05910 D44 -3.12219 0.00000 -0.00130 -0.00167 -0.00297 -3.12516 D45 0.02863 -0.00004 -0.00276 -0.00132 -0.00409 0.02454 D46 0.00140 -0.00003 -0.00061 -0.00036 -0.00097 0.00043 D47 -3.13097 -0.00007 -0.00207 -0.00002 -0.00209 -3.13305 D48 3.12670 0.00000 0.00047 0.00113 0.00160 3.12830 D49 -0.01241 -0.00001 0.00062 0.00056 0.00118 -0.01123 D50 0.00216 0.00002 -0.00021 -0.00009 -0.00030 0.00186 D51 -3.13694 0.00000 -0.00006 -0.00067 -0.00073 -3.13767 D52 -0.00304 0.00002 0.00096 0.00024 0.00119 -0.00185 D53 3.14084 0.00001 0.00007 0.00082 0.00088 -3.14146 D54 3.12951 0.00006 0.00238 -0.00010 0.00228 3.13179 D55 -0.00979 0.00005 0.00149 0.00048 0.00197 -0.00782 D56 0.00114 0.00001 -0.00049 0.00034 -0.00015 0.00099 D57 -3.14005 0.00000 -0.00009 -0.00024 -0.00034 -3.14039 D58 3.14043 0.00002 0.00040 -0.00024 0.00016 3.14059 D59 -0.00076 0.00001 0.00080 -0.00083 -0.00003 -0.00078 D60 0.00241 -0.00002 -0.00032 -0.00079 -0.00111 0.00129 D61 -3.14078 -0.00002 -0.00035 -0.00049 -0.00084 3.14156 D62 -3.13959 -0.00001 -0.00072 -0.00020 -0.00093 -3.14052 D63 0.00041 -0.00001 -0.00076 0.00010 -0.00066 -0.00025 D64 -0.00406 0.00001 0.00067 0.00067 0.00134 -0.00273 D65 3.13500 0.00002 0.00052 0.00125 0.00177 3.13677 D66 3.13912 0.00001 0.00070 0.00036 0.00107 3.14019 D67 -0.00501 0.00002 0.00055 0.00095 0.00150 -0.00351 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.148743 0.001800 NO RMS Displacement 0.031557 0.001200 NO Predicted change in Energy=-4.289415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129122 -0.042834 0.099017 2 6 0 0.012164 0.033904 1.616550 3 6 0 1.138003 0.223058 2.403361 4 6 0 1.029507 0.332040 3.781923 5 6 0 -0.212523 0.255184 4.385768 6 6 0 -1.345384 0.074152 3.605703 7 6 0 -1.233692 -0.033670 2.231608 8 1 0 -2.118705 -0.167689 1.635469 9 1 0 -2.314274 0.018251 4.068495 10 1 0 -0.300717 0.339341 5.453998 11 1 0 1.912049 0.481500 4.377695 12 1 0 2.106914 0.299256 1.940699 13 6 0 -0.584482 -1.291653 -0.438897 14 6 0 -0.001825 -2.655731 -0.266709 15 6 0 1.253115 -2.880213 0.289603 16 6 0 1.747263 -4.168431 0.405042 17 6 0 0.989970 -5.241868 -0.032617 18 6 0 -0.263373 -5.028711 -0.588029 19 6 0 -0.754799 -3.743238 -0.705471 20 1 0 -1.720281 -3.564032 -1.136977 21 1 0 -0.851987 -5.861173 -0.928074 22 1 0 1.374359 -6.241873 0.058599 23 1 0 2.717933 -4.331575 0.836379 24 1 0 1.851123 -2.063116 0.642745 25 8 0 -1.637040 -1.136570 -0.992524 26 8 0 -0.405512 1.086272 -0.512902 27 1 0 -1.245039 0.845325 -0.890674 28 1 0 1.177486 -0.093007 -0.168589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523967 0.000000 3 C 2.529534 1.386494 0.000000 4 C 3.809859 2.410957 1.387113 0.000000 5 C 4.310658 2.787116 2.398935 1.383175 0.000000 6 C 3.805877 2.408586 2.763152 2.395344 1.387317 7 C 2.530867 1.391050 2.391724 2.767543 2.401381 8 H 2.725618 2.140467 3.368751 3.842946 3.372906 9 H 4.661617 3.380029 3.838337 3.370676 2.138728 10 H 5.385781 3.862278 3.374881 2.136676 1.075163 11 H 4.664852 3.381394 2.136336 1.075250 2.136608 12 H 2.724057 2.136226 1.076407 2.133539 3.370474 13 C 1.535620 2.517528 3.652360 4.801735 5.080201 14 C 2.641615 3.283443 4.088509 5.136326 5.492118 15 C 3.057842 3.434068 3.756529 4.750249 5.362590 16 C 4.442137 4.705097 4.863091 5.672103 6.265406 17 C 5.271465 5.613343 5.985091 6.754312 7.154417 18 C 5.048272 5.528667 6.204301 7.036027 7.256775 19 C 3.888637 4.499646 5.383218 6.318888 6.496318 20 H 4.164950 4.850610 5.919952 6.851007 6.881893 21 H 5.989203 6.478719 7.216397 8.004998 8.127463 22 H 6.323000 6.608189 6.881069 7.562963 7.965823 23 H 5.063491 5.194926 5.069151 5.768563 6.498006 24 H 2.709699 2.954244 2.972356 4.033146 4.862445 25 O 2.346710 3.301083 4.591458 5.662388 5.735176 26 O 1.391100 2.411741 3.410596 4.590606 4.972415 27 H 1.912232 2.919783 4.113001 5.222086 5.408807 28 H 1.083143 2.135603 2.591599 3.976067 4.774466 6 7 8 9 10 6 C 0.000000 7 C 1.382837 0.000000 8 H 2.130337 1.075449 0.000000 9 H 1.075197 2.131785 2.447946 0.000000 10 H 2.139591 3.375407 4.259498 2.465182 0.000000 11 H 3.372355 3.842757 4.918153 4.262864 2.464746 12 H 3.839437 3.369736 4.262283 4.914609 4.259291 13 C 4.336263 3.022513 2.814272 5.002460 6.121018 14 C 4.924733 3.825479 3.780187 5.593890 6.464231 15 C 5.145579 4.249517 4.531921 5.950410 6.280994 16 C 6.148838 5.414673 5.697859 6.888054 7.071506 17 C 6.852103 6.098911 6.180102 7.443521 7.932131 18 C 6.693082 5.817414 5.658245 7.166676 8.082293 19 C 5.788564 4.755698 4.486066 6.274672 7.403559 20 H 5.989152 4.903834 4.402311 6.346851 7.790534 21 H 7.485096 6.639961 6.371192 7.853128 8.915218 22 H 7.737644 7.075711 7.182182 8.299063 8.673442 23 H 6.602283 6.002832 6.431917 7.395314 7.228562 24 H 4.854348 4.019853 4.509731 5.780864 5.792268 25 O 4.763885 3.431341 2.842020 5.235091 6.746978 26 O 4.344036 3.077740 3.020421 5.076735 6.014381 27 H 4.563133 3.243671 2.858476 5.140104 6.434487 28 H 4.542917 3.402682 3.758334 5.491598 5.829707 11 12 13 14 15 11 H 0.000000 12 H 2.451557 0.000000 13 C 5.707565 3.929005 0.000000 14 C 5.922468 4.248691 1.493267 0.000000 15 C 5.333648 3.682949 2.535941 1.390953 0.000000 16 C 6.118087 4.737913 3.798042 2.408074 1.384563 17 C 7.284094 5.987119 4.271787 2.779669 2.398017 18 C 7.730026 6.356096 3.753793 2.408877 2.772367 19 C 7.127346 5.615458 2.471910 1.393611 2.401396 20 H 7.744143 6.248560 2.634590 2.129664 3.368059 21 H 8.718979 7.411872 4.603409 3.381574 3.847118 22 H 8.009211 6.845824 5.346891 3.854883 3.371769 23 H 6.029598 4.799735 4.666198 3.379695 2.133333 24 H 4.519805 2.707566 2.774397 2.147490 1.072366 25 O 6.637276 4.968158 1.199347 2.347038 3.610698 26 O 5.445620 3.598866 2.385798 3.771758 4.373564 27 H 6.152665 4.421590 2.281910 3.767268 4.638260 28 H 4.640941 2.338119 2.148103 2.822757 2.825628 16 17 18 19 20 16 C 0.000000 17 C 1.384667 0.000000 18 C 2.401859 1.387367 0.000000 19 C 2.770260 2.396423 1.381208 0.000000 20 H 3.842783 3.373456 2.137571 1.072598 0.000000 21 H 3.376192 2.139671 1.074751 2.131818 2.464636 22 H 2.135004 1.075214 2.138236 3.370504 4.263453 23 H 1.074648 2.137672 3.376851 3.844907 4.917418 24 H 2.121236 3.361868 3.844561 3.381024 4.263225 25 O 4.753828 4.967503 4.147210 2.766852 2.433181 26 O 5.752301 6.497954 6.117097 4.845952 4.872722 27 H 5.980844 6.541058 5.963184 4.618392 4.441728 28 H 4.154850 5.154068 5.158796 4.164871 4.624159 21 22 23 24 25 21 H 0.000000 22 H 2.464767 0.000000 23 H 4.265829 2.461580 0.000000 24 H 4.919300 4.246238 2.436136 0.000000 25 O 4.789817 6.019760 5.702521 3.962307 0.000000 26 O 6.974146 7.562822 6.397620 4.043089 2.586064 27 H 6.718110 7.615165 6.744490 4.516262 2.022855 28 H 6.161763 6.156210 4.620432 2.234587 3.112788 26 27 28 26 O 0.000000 27 H 0.951616 0.000000 28 H 2.003780 2.696387 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 0.671448 1.215666 -0.924966 2 6 0 1.620907 0.198009 -0.304179 3 6 0 2.136640 -0.841707 -1.062715 4 6 0 3.031211 -1.746535 -0.510348 5 6 0 3.420368 -1.615162 0.810436 6 6 0 2.915708 -0.573107 1.574693 7 6 0 2.024398 0.327429 1.020761 8 1 0 1.643828 1.135285 1.620032 9 1 0 3.217799 -0.462665 2.600652 10 1 0 4.113663 -2.314415 1.242134 11 1 0 3.424305 -2.545623 -1.112925 12 1 0 1.851097 -0.942677 -2.095634 13 6 0 -0.594435 1.370691 -0.069609 14 6 0 -1.650075 0.314858 -0.043373 15 6 0 -1.614009 -0.814630 -0.854364 16 6 0 -2.633597 -1.749652 -0.797895 17 6 0 -3.695553 -1.563838 0.071028 18 6 0 -3.740422 -0.441138 0.884858 19 6 0 -2.724445 0.492721 0.826252 20 1 0 -2.748944 1.367324 1.446684 21 1 0 -4.564239 -0.295919 1.559637 22 1 0 -4.486166 -2.291233 0.114749 23 1 0 -2.596586 -2.619101 -1.428417 24 1 0 -0.795865 -0.981301 -1.527291 25 8 0 -0.701956 2.366096 0.590725 26 8 0 1.278129 2.459062 -1.070102 27 1 0 0.933293 3.034218 -0.394931 28 1 0 0.389579 0.873214 -1.913133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8504573 0.3693587 0.3097989 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7958845485 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870180071 A.U. after 13 cycles Convg = 0.5013D-08 -V/T = 2.0012 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 0.000211569 -0.000104760 -0.000377369 2 6 0.000204717 0.000063552 -0.000084418 3 6 -0.000130132 0.000049929 0.000035465 4 6 0.000010491 -0.000105488 -0.000049664 5 6 -0.000018282 0.000042820 -0.000075112 6 6 -0.000004881 -0.000025791 -0.000042314 7 6 -0.000147090 0.000027989 0.000087334 8 1 -0.000048364 -0.000019332 -0.000059138 9 1 -0.000095217 -0.000006964 0.000047975 10 1 0.000009158 0.000004600 0.000111502 11 1 0.000084667 0.000017128 0.000064248 12 1 0.000111217 0.000008524 -0.000029979 13 6 -0.000165312 -0.000063647 0.000194947 14 6 0.000152328 -0.000104828 0.000005315 15 6 -0.000223345 0.000301617 0.000086286 16 6 -0.000055077 -0.000200216 -0.000024456 17 6 0.000113517 0.000136809 0.000053195 18 6 -0.000065311 0.000081754 -0.000024207 19 6 0.000051331 0.000140256 -0.000111595 20 1 -0.000145736 0.000022224 -0.000058621 21 1 -0.000018147 -0.000112540 -0.000023974 22 1 0.000030425 -0.000115406 0.000001657 23 1 0.000092570 -0.000037298 0.000044873 24 1 0.000051339 -0.000039712 0.000004889 25 8 0.000100350 -0.000007427 0.000143646 26 8 -0.000339898 -0.000053388 0.000008050 27 1 0.000103953 0.000074784 0.000049056 28 1 0.000129161 0.000024812 0.000022411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377369 RMS 0.000109783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000257016 RMS 0.000074891 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.95D-05 DEPred=-4.29D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4270D+00 4.3532D-01 Trust test= 1.15D+00 RLast= 1.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00206 0.00434 0.01134 0.01571 0.02040 Eigenvalues --- 0.02076 0.02098 0.02110 0.02114 0.02123 Eigenvalues --- 0.02127 0.02132 0.02132 0.02134 0.02136 Eigenvalues --- 0.02142 0.02145 0.02149 0.02156 0.02168 Eigenvalues --- 0.02276 0.02525 0.04205 0.06533 0.07285 Eigenvalues --- 0.08643 0.15772 0.15939 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16123 0.16239 0.19918 0.21964 0.21988 Eigenvalues --- 0.22008 0.22026 0.22456 0.23604 0.23687 Eigenvalues --- 0.24640 0.25548 0.26358 0.31382 0.32097 Eigenvalues --- 0.32250 0.33230 0.33247 0.33254 0.33298 Eigenvalues --- 0.33344 0.33385 0.33387 0.33455 0.34296 Eigenvalues --- 0.36408 0.38342 0.41566 0.41713 0.41797 Eigenvalues --- 0.41937 0.44451 0.45425 0.45713 0.45931 Eigenvalues --- 0.46072 0.46171 0.46276 0.46562 0.48247 Eigenvalues --- 0.55081 0.60584 0.98877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.00927976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04648 0.02667 -0.10076 -0.07078 0.09840 Iteration 1 RMS(Cart)= 0.00544117 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87988 0.00001 -0.00057 0.00063 0.00007 2.87994 R2 2.90190 -0.00007 0.00055 0.00010 0.00065 2.90255 R3 2.62880 0.00008 0.00005 0.00020 0.00025 2.62905 R4 2.04684 0.00012 0.00030 -0.00002 0.00028 2.04712 R5 2.62009 0.00001 0.00019 -0.00014 0.00006 2.62015 R6 2.62870 0.00021 -0.00012 0.00046 0.00034 2.62905 R7 2.62126 0.00003 -0.00002 -0.00005 -0.00007 2.62119 R8 2.03411 0.00011 0.00017 0.00009 0.00025 2.03437 R9 2.61382 0.00009 0.00020 0.00004 0.00024 2.61406 R10 2.03193 0.00011 0.00022 -0.00001 0.00021 2.03214 R11 2.62165 0.00008 0.00001 0.00000 0.00002 2.62167 R12 2.03176 0.00011 0.00021 0.00001 0.00022 2.03198 R13 2.61318 0.00002 0.00022 -0.00011 0.00011 2.61329 R14 2.03183 0.00011 0.00021 0.00000 0.00022 2.03204 R15 2.03230 0.00007 0.00015 -0.00007 0.00008 2.03239 R16 2.82187 -0.00008 0.00017 -0.00013 0.00005 2.82191 R17 2.26644 -0.00016 -0.00014 0.00009 -0.00005 2.26639 R18 2.62852 -0.00006 -0.00001 -0.00021 -0.00022 2.62830 R19 2.63354 0.00000 0.00010 0.00001 0.00011 2.63365 R20 2.61645 0.00021 0.00016 0.00023 0.00039 2.61684 R21 2.02648 0.00000 0.00002 -0.00010 -0.00009 2.02639 R22 2.61664 -0.00005 -0.00003 -0.00010 -0.00013 2.61651 R23 2.03079 0.00011 0.00023 -0.00002 0.00021 2.03100 R24 2.62174 0.00012 0.00014 0.00013 0.00026 2.62201 R25 2.03186 0.00012 0.00020 0.00004 0.00024 2.03210 R26 2.61010 0.00006 0.00006 -0.00005 0.00001 2.61011 R27 2.03099 0.00010 0.00023 -0.00003 0.00020 2.03119 R28 2.02692 0.00016 0.00028 0.00005 0.00032 2.02724 R29 1.79829 -0.00013 -0.00011 -0.00008 -0.00019 1.79810 A1 1.93275 -0.00009 0.00039 -0.00065 -0.00025 1.93249 A2 1.94729 -0.00006 -0.00109 0.00008 -0.00102 1.94627 A3 1.89931 0.00002 0.00058 -0.00015 0.00043 1.89973 A4 1.90434 -0.00004 -0.00081 -0.00006 -0.00087 1.90346 A5 1.90241 0.00009 0.00036 0.00071 0.00107 1.90348 A6 1.87644 0.00008 0.00062 0.00012 0.00073 1.87717 A7 2.10556 0.00015 0.00072 0.00035 0.00106 2.10663 A8 2.10200 -0.00015 -0.00080 -0.00016 -0.00097 2.10104 A9 2.07483 0.00000 0.00012 -0.00018 -0.00006 2.07477 A10 2.10737 -0.00001 -0.00008 0.00006 -0.00002 2.10734 A11 2.09054 0.00003 0.00021 -0.00003 0.00017 2.09071 A12 2.08520 -0.00002 -0.00013 -0.00001 -0.00015 2.08505 A13 2.09410 0.00001 0.00001 0.00004 0.00006 2.09416 A14 2.09138 0.00000 -0.00003 0.00003 0.00000 2.09138 A15 2.09770 -0.00001 0.00001 -0.00008 -0.00006 2.09763 A16 2.08867 0.00003 -0.00001 0.00008 0.00007 2.08874 A17 2.09793 -0.00003 -0.00008 -0.00011 -0.00018 2.09775 A18 2.09658 0.00000 0.00008 0.00003 0.00011 2.09669 A19 2.09780 -0.00004 0.00001 -0.00016 -0.00015 2.09765 A20 2.09510 0.00002 0.00009 0.00003 0.00013 2.09523 A21 2.09028 0.00002 -0.00011 0.00013 0.00002 2.09031 A22 2.10355 0.00000 -0.00007 0.00016 0.00010 2.10365 A23 2.09208 -0.00002 -0.00023 0.00000 -0.00023 2.09185 A24 2.08755 0.00002 0.00030 -0.00017 0.00013 2.08769 A25 2.11901 0.00026 0.00103 0.00052 0.00156 2.12057 A26 2.05372 -0.00015 -0.00074 0.00007 -0.00066 2.05306 A27 2.11038 -0.00011 -0.00031 -0.00060 -0.00089 2.10949 A28 2.14787 0.00012 0.00042 0.00018 0.00060 2.14847 A29 2.05524 -0.00023 -0.00033 -0.00057 -0.00090 2.05434 A30 2.07997 0.00012 -0.00009 0.00039 0.00030 2.08026 A31 2.10076 -0.00007 0.00014 -0.00031 -0.00017 2.10059 A32 2.10815 0.00010 -0.00013 0.00047 0.00034 2.10849 A33 2.07425 -0.00003 0.00000 -0.00017 -0.00017 2.07408 A34 2.09410 -0.00001 -0.00003 0.00003 -0.00001 2.09409 A35 2.09102 0.00002 -0.00004 0.00007 0.00003 2.09106 A36 2.09806 -0.00002 0.00008 -0.00010 -0.00003 2.09804 A37 2.09614 0.00002 -0.00010 0.00015 0.00005 2.09619 A38 2.09286 0.00001 0.00003 0.00004 0.00008 2.09294 A39 2.09419 -0.00003 0.00007 -0.00019 -0.00013 2.09406 A40 2.09261 -0.00001 0.00013 -0.00012 0.00001 2.09262 A41 2.09720 -0.00005 0.00006 -0.00026 -0.00021 2.09699 A42 2.09337 0.00005 -0.00019 0.00039 0.00020 2.09357 A43 2.10279 -0.00006 -0.00005 -0.00013 -0.00018 2.10262 A44 2.07445 0.00003 0.00001 0.00011 0.00012 2.07457 A45 2.10594 0.00002 0.00003 0.00002 0.00005 2.10599 A46 1.88406 0.00007 0.00035 -0.00001 0.00034 1.88440 D1 2.25184 0.00006 -0.00464 -0.00014 -0.00478 2.24706 D2 -0.93287 0.00007 -0.00363 -0.00006 -0.00369 -0.93656 D3 -1.90651 -0.00009 -0.00615 -0.00062 -0.00677 -1.91328 D4 1.19197 -0.00008 -0.00514 -0.00055 -0.00569 1.18628 D5 0.16108 -0.00002 -0.00569 -0.00053 -0.00621 0.15487 D6 -3.02363 0.00000 -0.00468 -0.00045 -0.00513 -3.02876 D7 -1.28708 -0.00006 -0.00243 0.00028 -0.00215 -1.28923 D8 1.84135 -0.00002 -0.00032 -0.00065 -0.00097 1.84038 D9 2.84623 0.00010 -0.00077 0.00066 -0.00011 2.84612 D10 -0.30852 0.00014 0.00135 -0.00028 0.00107 -0.30745 D11 0.80182 -0.00003 -0.00126 0.00015 -0.00110 0.80072 D12 -2.35293 0.00001 0.00086 -0.00078 0.00008 -2.35285 D13 -1.83034 0.00008 -0.00283 0.00345 0.00064 -1.82970 D14 0.31085 -0.00010 -0.00360 0.00264 -0.00096 0.30988 D15 2.37164 0.00004 -0.00327 0.00352 0.00025 2.37189 D16 3.10873 0.00004 0.00131 0.00070 0.00201 3.11074 D17 -0.01897 0.00001 0.00156 -0.00020 0.00135 -0.01762 D18 0.00959 0.00002 0.00034 0.00062 0.00096 0.01055 D19 -3.11811 0.00000 0.00059 -0.00028 0.00031 -3.11780 D20 -3.10916 -0.00003 -0.00118 -0.00024 -0.00142 -3.11059 D21 0.02905 -0.00001 -0.00101 -0.00006 -0.00107 0.02798 D22 -0.00994 -0.00001 -0.00018 -0.00015 -0.00033 -0.01027 D23 3.12827 0.00001 0.00000 0.00003 0.00003 3.12830 D24 -0.00255 -0.00003 -0.00024 -0.00100 -0.00124 -0.00379 D25 -3.13839 -0.00001 -0.00004 -0.00035 -0.00040 -3.13878 D26 3.12519 0.00000 -0.00048 -0.00011 -0.00059 3.12460 D27 -0.01065 0.00001 -0.00028 0.00054 0.00026 -0.01039 D28 -0.00428 0.00002 -0.00003 0.00090 0.00087 -0.00341 D29 -3.14144 0.00001 0.00009 0.00031 0.00040 -3.14104 D30 3.13154 0.00000 -0.00022 0.00025 0.00002 3.13156 D31 -0.00563 -0.00001 -0.00011 -0.00034 -0.00045 -0.00607 D32 0.00392 -0.00001 0.00019 -0.00043 -0.00025 0.00367 D33 -3.13654 -0.00001 -0.00004 -0.00023 -0.00027 -3.13682 D34 3.14109 0.00001 0.00007 0.00015 0.00022 3.14131 D35 0.00063 0.00000 -0.00016 0.00036 0.00019 0.00082 D36 0.00326 0.00000 -0.00008 0.00006 -0.00002 0.00324 D37 -3.13496 -0.00002 -0.00026 -0.00012 -0.00038 -3.13534 D38 -3.13946 0.00000 0.00015 -0.00014 0.00000 -3.13945 D39 0.00550 -0.00001 -0.00003 -0.00032 -0.00035 0.00515 D40 -0.08848 0.00018 0.00242 0.00529 0.00771 -0.08076 D41 3.06891 0.00018 0.00249 0.00540 0.00790 3.07680 D42 3.06670 0.00014 0.00024 0.00625 0.00649 3.07319 D43 -0.05910 0.00014 0.00031 0.00636 0.00667 -0.05243 D44 -3.12516 0.00000 -0.00019 0.00009 -0.00010 -3.12526 D45 0.02454 0.00000 -0.00053 0.00011 -0.00043 0.02412 D46 0.00043 0.00000 -0.00026 -0.00004 -0.00030 0.00013 D47 -3.13305 0.00000 -0.00061 -0.00002 -0.00063 -3.13368 D48 3.12830 0.00000 0.00002 -0.00030 -0.00028 3.12802 D49 -0.01123 0.00000 -0.00009 -0.00009 -0.00019 -0.01142 D50 0.00186 0.00000 0.00008 -0.00019 -0.00010 0.00176 D51 -3.13767 0.00000 -0.00003 0.00002 -0.00001 -3.13768 D52 -0.00185 0.00001 0.00028 0.00016 0.00044 -0.00141 D53 -3.14146 0.00000 0.00010 0.00011 0.00021 -3.14125 D54 3.13179 0.00001 0.00062 0.00014 0.00076 3.13255 D55 -0.00782 0.00001 0.00044 0.00010 0.00053 -0.00729 D56 0.00099 -0.00001 -0.00011 -0.00006 -0.00017 0.00082 D57 -3.14039 -0.00001 -0.00005 -0.00020 -0.00025 -3.14063 D58 3.14059 0.00000 0.00006 -0.00001 0.00005 3.14065 D59 -0.00078 0.00000 0.00013 -0.00015 -0.00002 -0.00080 D60 0.00129 0.00000 -0.00006 -0.00017 -0.00023 0.00107 D61 3.14156 0.00000 -0.00014 -0.00004 -0.00018 3.14138 D62 -3.14052 0.00000 -0.00013 -0.00002 -0.00015 -3.14067 D63 -0.00025 0.00000 -0.00021 0.00011 -0.00011 -0.00035 D64 -0.00273 0.00001 0.00008 0.00029 0.00037 -0.00236 D65 3.13677 0.00000 0.00020 0.00008 0.00028 3.13704 D66 3.14019 0.00001 0.00016 0.00016 0.00032 3.14050 D67 -0.00351 0.00000 0.00028 -0.00005 0.00023 -0.00328 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.023151 0.001800 NO RMS Displacement 0.005441 0.001200 NO Predicted change in Energy=-3.940552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127167 -0.042953 0.099101 2 6 0 0.012306 0.036265 1.616702 3 6 0 1.138924 0.222571 2.403128 4 6 0 1.031229 0.331248 3.781740 5 6 0 -0.210958 0.258431 4.386052 6 6 0 -1.344688 0.080697 3.606474 7 6 0 -1.233682 -0.027578 2.232303 8 1 0 -2.119171 -0.159383 1.636300 9 1 0 -2.313704 0.027684 4.069607 10 1 0 -0.298324 0.342776 5.454450 11 1 0 1.914476 0.478130 4.377312 12 1 0 2.108078 0.296192 1.940243 13 6 0 -0.585849 -1.294007 -0.435370 14 6 0 -0.001671 -2.657682 -0.264950 15 6 0 1.251426 -2.882586 0.295042 16 6 0 1.746304 -4.170941 0.408297 17 6 0 0.991681 -5.243551 -0.035725 18 6 0 -0.259891 -5.029731 -0.595212 19 6 0 -0.752223 -3.744363 -0.710048 20 1 0 -1.716501 -3.564596 -1.144430 21 1 0 -0.846254 -5.861836 -0.940325 22 1 0 1.376638 -6.243649 0.053550 23 1 0 2.715610 -4.334675 0.842740 24 1 0 1.847757 -2.066208 0.652519 25 8 0 -1.639891 -1.140679 -0.986599 26 8 0 -0.412504 1.083875 -0.512894 27 1 0 -1.252193 0.840236 -0.888318 28 1 0 1.175285 -0.090787 -0.170495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524001 0.000000 3 C 2.530355 1.386523 0.000000 4 C 3.810405 2.410936 1.387077 0.000000 5 C 4.310813 2.787204 2.399053 1.383302 0.000000 6 C 3.805694 2.408859 2.763422 2.395511 1.387326 7 C 2.530354 1.391232 2.391864 2.767550 2.401333 8 H 2.724440 2.140527 3.368843 3.843001 3.372978 9 H 4.661304 3.380405 3.838720 3.370993 2.138906 10 H 5.386055 3.862480 3.375011 2.136774 1.075277 11 H 4.665735 3.381488 2.136397 1.075362 2.136776 12 H 2.725588 2.136470 1.076541 2.133529 3.370658 13 C 1.535964 2.517620 3.651291 4.800043 5.079047 14 C 2.643093 3.286055 4.088454 5.135785 5.493572 15 C 3.060370 3.435389 3.754822 4.747029 5.361056 16 C 4.444940 4.708246 4.863251 5.671081 6.266797 17 C 5.273688 5.618376 5.987335 6.756700 7.160326 18 C 5.049737 5.534525 6.207528 7.040227 7.264987 19 C 3.889536 4.504600 5.385617 6.321983 6.502735 20 H 4.165027 4.855802 5.922943 6.855273 6.889733 21 H 5.990605 6.485607 7.220777 8.011063 8.138277 22 H 6.325495 6.613786 6.883969 7.566240 7.972959 23 H 5.066746 5.197306 5.068456 5.765909 6.497421 24 H 2.712980 2.952782 2.967421 4.025735 4.856081 25 O 2.346538 3.300322 4.590263 5.660257 5.732777 26 O 1.391231 2.411043 3.413497 4.592897 4.972087 27 H 1.912500 2.918981 4.114920 5.223268 5.407555 28 H 1.083292 2.136055 2.592884 3.977314 4.775535 6 7 8 9 10 6 C 0.000000 7 C 1.382893 0.000000 8 H 2.130504 1.075492 0.000000 9 H 1.075311 2.131945 2.448228 0.000000 10 H 2.139761 3.375543 4.259802 2.465528 0.000000 11 H 3.372579 3.842876 4.918320 4.263225 2.464758 12 H 3.839838 3.370087 4.262578 4.915123 4.259412 13 C 4.336145 3.023244 2.816073 5.002716 6.119780 14 C 4.928523 3.830348 3.786828 5.598667 6.465469 15 C 5.146498 4.252036 4.536049 5.952072 6.278867 16 C 6.152967 5.419849 5.704603 6.893280 7.072327 17 C 6.860893 6.107582 6.190464 7.454209 7.938084 18 C 6.704284 5.827919 5.670702 7.180260 8.090965 19 C 5.797798 4.764842 4.497331 6.285831 7.410247 20 H 5.999791 4.913851 4.414757 6.359820 7.798974 21 H 7.499034 6.652385 6.385709 7.870151 8.926958 22 H 7.747660 7.085215 7.193336 8.311255 8.680795 23 H 6.604525 6.006569 6.437229 7.398435 7.227047 24 H 4.850439 4.018332 4.510025 5.777424 5.785102 25 O 4.761851 3.430062 2.841171 5.233003 6.744446 26 O 4.341028 3.073397 3.012879 5.072417 6.014272 27 H 4.559453 3.239092 2.850366 5.134985 6.433354 28 H 4.543695 3.403021 3.758012 5.492316 5.830909 11 12 13 14 15 11 H 0.000000 12 H 2.451507 0.000000 13 C 5.705611 3.928042 0.000000 14 C 5.920771 4.247268 1.493291 0.000000 15 C 5.329069 3.680376 2.536270 1.390836 0.000000 16 C 6.115163 4.736350 3.798350 2.408035 1.384771 17 C 7.284510 5.986614 4.271676 2.779570 2.398131 18 C 7.732425 6.356198 3.753323 2.408810 2.772519 19 C 7.128952 5.615287 2.471311 1.393670 2.401557 20 H 7.747080 6.248863 2.633764 2.129934 3.368354 21 H 8.723191 7.412628 4.603026 3.381723 3.847379 22 H 8.010399 6.845738 5.346902 3.854911 3.372053 23 H 6.024791 4.797764 4.666783 3.379778 2.133628 24 H 4.511340 2.703134 2.775290 2.147550 1.072321 25 O 6.635179 4.967723 1.199320 2.346453 3.610618 26 O 5.449392 3.604395 2.385451 3.772202 4.376555 27 H 6.155142 4.425852 2.281264 3.766673 4.639812 28 H 4.642479 2.339887 2.149300 2.825438 2.831372 16 17 18 19 20 16 C 0.000000 17 C 1.384596 0.000000 18 C 2.401951 1.387507 0.000000 19 C 2.770433 2.396554 1.381213 0.000000 20 H 3.843128 3.373776 2.137750 1.072770 0.000000 21 H 3.376280 2.139762 1.074860 2.132031 2.465015 22 H 2.135092 1.075341 2.138391 3.370691 4.263800 23 H 1.074757 2.137683 3.377042 3.845189 4.917873 24 H 2.121282 3.361853 3.844668 3.381225 4.263581 25 O 4.753372 4.966175 4.145156 2.764708 2.430258 26 O 5.755184 6.498903 6.116064 4.844188 4.869037 27 H 5.981981 6.540210 5.960460 4.615225 4.436633 28 H 4.160375 5.157796 5.160745 4.165937 4.623670 21 22 23 24 25 21 H 0.000000 22 H 2.464715 0.000000 23 H 4.265960 2.461676 0.000000 24 H 4.919515 4.246378 2.436246 0.000000 25 O 4.787622 6.018444 5.702498 3.963206 0.000000 26 O 6.972355 7.564027 6.401838 4.048456 2.584475 27 H 6.714555 7.614414 6.746831 4.520098 2.020888 28 H 6.163138 6.160232 4.627076 2.243181 3.113441 26 27 28 26 O 0.000000 27 H 0.951515 0.000000 28 H 2.004530 2.697169 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 0.671618 1.213706 -0.927613 2 6 0 1.622825 0.197846 -0.306473 3 6 0 2.135564 -0.845805 -1.061679 4 6 0 3.029734 -1.749695 -0.507222 5 6 0 3.422733 -1.612650 0.811980 6 6 0 2.921499 -0.566463 1.572855 7 6 0 2.029949 0.332734 1.017000 8 1 0 1.651605 1.143731 1.613509 9 1 0 3.226361 -0.451714 2.597641 10 1 0 4.116119 -2.311163 1.245012 11 1 0 3.420253 -2.552174 -1.107161 12 1 0 1.847562 -0.951106 -2.093623 13 6 0 -0.593940 1.367855 -0.070999 14 6 0 -1.650652 0.313097 -0.043359 15 6 0 -1.613076 -0.820910 -0.847748 16 6 0 -2.634314 -1.754330 -0.789539 17 6 0 -3.699290 -1.561815 0.074098 18 6 0 -3.745697 -0.434147 0.881183 19 6 0 -2.728009 0.497767 0.821231 20 1 0 -2.753485 1.376086 1.436652 21 1 0 -4.572178 -0.283855 1.551754 22 1 0 -4.491316 -2.287783 0.119080 23 1 0 -2.596203 -2.627631 -1.414836 24 1 0 -0.793037 -0.992565 -1.517033 25 8 0 -0.701010 2.363499 0.588998 26 8 0 1.277096 2.457965 -1.071630 27 1 0 0.931713 3.032410 -0.396275 28 1 0 0.390249 0.870912 -1.915968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8515690 0.3690206 0.3094321 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.7036845327 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870185656 A.U. after 12 cycles Convg = 0.1600D-08 -V/T = 2.0012 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 0.000000435 -0.000010068 -0.000265937 2 6 0.000069843 -0.000049819 0.000039733 3 6 -0.000056040 -0.000039013 -0.000100796 4 6 -0.000070589 0.000037682 0.000081441 5 6 0.000107437 -0.000014970 -0.000010966 6 6 -0.000035835 0.000004192 -0.000106637 7 6 -0.000047752 -0.000007843 0.000091281 8 1 -0.000017724 -0.000010150 -0.000020555 9 1 -0.000011425 0.000001310 0.000014346 10 1 0.000002343 0.000000087 0.000024008 11 1 0.000013400 0.000000977 0.000016988 12 1 0.000021515 -0.000008398 -0.000011533 13 6 -0.000039972 -0.000039551 0.000102565 14 6 0.000089863 0.000016854 0.000005260 15 6 -0.000123312 0.000116836 0.000047628 16 6 -0.000019986 -0.000083702 -0.000010672 17 6 0.000052663 0.000055291 0.000025782 18 6 -0.000042109 0.000038312 -0.000009993 19 6 0.000010689 0.000005834 -0.000109094 20 1 -0.000000115 0.000001642 0.000008059 21 1 0.000010135 -0.000035115 -0.000001276 22 1 0.000004017 -0.000022487 -0.000002552 23 1 0.000018669 -0.000014435 0.000012488 24 1 0.000018904 0.000040382 0.000036898 25 8 -0.000006967 0.000056333 0.000120806 26 8 -0.000016544 -0.000004660 0.000026153 27 1 0.000045410 -0.000005418 0.000002202 28 1 0.000023048 -0.000030105 -0.000005626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265937 RMS 0.000055281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000210799 RMS 0.000047072 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -5.59D-06 DEPred=-3.94D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.4270D+00 6.1977D-02 Trust test= 1.42D+00 RLast= 2.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00194 0.00394 0.01166 0.01346 0.01621 Eigenvalues --- 0.02075 0.02097 0.02103 0.02112 0.02120 Eigenvalues --- 0.02125 0.02128 0.02132 0.02133 0.02134 Eigenvalues --- 0.02138 0.02144 0.02149 0.02153 0.02157 Eigenvalues --- 0.02229 0.02295 0.04224 0.06502 0.07340 Eigenvalues --- 0.08699 0.15774 0.15947 0.15991 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16048 0.16373 0.20039 0.21983 0.21987 Eigenvalues --- 0.22016 0.22046 0.22421 0.23421 0.23726 Eigenvalues --- 0.24587 0.25215 0.26606 0.31495 0.32072 Eigenvalues --- 0.33067 0.33236 0.33254 0.33291 0.33343 Eigenvalues --- 0.33377 0.33386 0.33417 0.33483 0.35652 Eigenvalues --- 0.37228 0.38414 0.41692 0.41732 0.41843 Eigenvalues --- 0.42022 0.44535 0.45376 0.45484 0.45907 Eigenvalues --- 0.46169 0.46229 0.46305 0.46458 0.48936 Eigenvalues --- 0.59711 0.64658 0.98523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.15273949D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44224 -0.32993 -0.23919 0.09527 0.03162 Iteration 1 RMS(Cart)= 0.00736238 RMS(Int)= 0.00001287 Iteration 2 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87994 0.00001 -0.00001 0.00011 0.00010 2.88005 R2 2.90255 -0.00018 0.00029 -0.00034 -0.00006 2.90249 R3 2.62905 -0.00003 0.00011 -0.00008 0.00003 2.62908 R4 2.04712 0.00003 0.00015 -0.00006 0.00010 2.04722 R5 2.62015 -0.00006 0.00005 -0.00013 -0.00008 2.62007 R6 2.62905 0.00006 0.00012 0.00010 0.00022 2.62927 R7 2.62119 0.00007 -0.00006 0.00011 0.00005 2.62125 R8 2.03437 0.00002 0.00013 0.00002 0.00015 2.03452 R9 2.61406 -0.00006 0.00013 -0.00012 0.00001 2.61407 R10 2.03214 0.00002 0.00012 -0.00001 0.00011 2.03225 R11 2.62167 0.00007 -0.00009 0.00021 0.00013 2.62179 R12 2.03198 0.00002 0.00012 0.00000 0.00012 2.03210 R13 2.61329 -0.00005 0.00010 -0.00014 -0.00003 2.61326 R14 2.03204 0.00002 0.00012 -0.00002 0.00010 2.03214 R15 2.03239 0.00003 0.00002 0.00004 0.00006 2.03245 R16 2.82191 -0.00010 0.00023 -0.00011 0.00012 2.82203 R17 2.26639 -0.00004 -0.00010 0.00008 -0.00003 2.26636 R18 2.62830 -0.00006 -0.00020 -0.00007 -0.00027 2.62803 R19 2.63365 0.00001 0.00009 0.00007 0.00015 2.63381 R20 2.61684 0.00006 0.00021 0.00014 0.00035 2.61719 R21 2.02639 0.00005 -0.00005 0.00005 0.00000 2.02639 R22 2.61651 -0.00004 -0.00011 -0.00012 -0.00022 2.61628 R23 2.03100 0.00002 0.00012 0.00001 0.00013 2.03112 R24 2.62201 0.00005 0.00012 0.00014 0.00027 2.62227 R25 2.03210 0.00002 0.00012 0.00001 0.00013 2.03223 R26 2.61011 0.00000 -0.00003 -0.00002 -0.00005 2.61006 R27 2.03119 0.00002 0.00013 -0.00001 0.00011 2.03130 R28 2.02724 0.00000 0.00014 -0.00006 0.00008 2.02732 R29 1.79810 -0.00004 -0.00016 0.00004 -0.00012 1.79798 A1 1.93249 -0.00014 -0.00023 -0.00045 -0.00067 1.93182 A2 1.94627 0.00004 -0.00021 -0.00009 -0.00030 1.94597 A3 1.89973 0.00003 0.00046 -0.00011 0.00035 1.90008 A4 1.90346 0.00008 -0.00097 0.00041 -0.00055 1.90291 A5 1.90348 0.00001 0.00071 0.00008 0.00080 1.90427 A6 1.87717 -0.00002 0.00027 0.00017 0.00044 1.87761 A7 2.10663 -0.00002 0.00088 -0.00027 0.00062 2.10724 A8 2.10104 0.00000 -0.00080 0.00020 -0.00060 2.10044 A9 2.07477 0.00001 -0.00007 0.00008 0.00001 2.07478 A10 2.10734 0.00000 -0.00001 0.00001 0.00000 2.10734 A11 2.09071 0.00000 0.00012 -0.00001 0.00011 2.09082 A12 2.08505 0.00000 -0.00011 0.00000 -0.00011 2.08495 A13 2.09416 -0.00001 0.00006 -0.00006 0.00000 2.09416 A14 2.09138 0.00001 0.00001 0.00003 0.00005 2.09142 A15 2.09763 0.00000 -0.00007 0.00002 -0.00005 2.09758 A16 2.08874 0.00001 0.00001 0.00002 0.00003 2.08878 A17 2.09775 -0.00001 -0.00010 -0.00006 -0.00016 2.09759 A18 2.09669 0.00000 0.00009 0.00004 0.00013 2.09681 A19 2.09765 0.00000 -0.00007 0.00003 -0.00004 2.09761 A20 2.09523 -0.00001 0.00007 -0.00002 0.00005 2.09527 A21 2.09031 0.00001 0.00000 -0.00001 -0.00001 2.09030 A22 2.10365 -0.00001 0.00008 -0.00009 -0.00001 2.10364 A23 2.09185 0.00000 -0.00024 0.00011 -0.00014 2.09171 A24 2.08769 0.00001 0.00017 -0.00002 0.00015 2.08783 A25 2.12057 -0.00021 0.00091 -0.00038 0.00053 2.12110 A26 2.05306 0.00002 -0.00065 -0.00010 -0.00075 2.05231 A27 2.10949 0.00019 -0.00026 0.00049 0.00023 2.10972 A28 2.14847 -0.00014 0.00029 -0.00030 -0.00002 2.14846 A29 2.05434 0.00008 -0.00046 0.00022 -0.00024 2.05410 A30 2.08026 0.00006 0.00017 0.00008 0.00025 2.08052 A31 2.10059 -0.00003 -0.00008 -0.00001 -0.00009 2.10050 A32 2.10849 0.00001 0.00010 0.00000 0.00010 2.10859 A33 2.07408 0.00002 -0.00002 0.00000 -0.00002 2.07406 A34 2.09409 -0.00001 -0.00002 -0.00005 -0.00006 2.09403 A35 2.09106 0.00002 0.00000 0.00009 0.00009 2.09115 A36 2.09804 -0.00001 0.00002 -0.00004 -0.00002 2.09801 A37 2.09619 0.00002 0.00003 0.00005 0.00007 2.09626 A38 2.09294 0.00000 0.00006 -0.00001 0.00005 2.09299 A39 2.09406 -0.00002 -0.00008 -0.00004 -0.00012 2.09394 A40 2.09262 0.00000 0.00003 0.00000 0.00003 2.09265 A41 2.09699 -0.00003 -0.00009 -0.00018 -0.00027 2.09672 A42 2.09357 0.00003 0.00006 0.00017 0.00024 2.09381 A43 2.10262 -0.00004 -0.00013 -0.00008 -0.00021 2.10241 A44 2.07457 0.00002 0.00009 -0.00005 0.00004 2.07461 A45 2.10599 0.00002 0.00004 0.00013 0.00017 2.10616 A46 1.88440 -0.00002 0.00005 0.00004 0.00010 1.88450 D1 2.24706 -0.00003 -0.00359 0.00043 -0.00317 2.24390 D2 -0.93656 -0.00003 -0.00330 0.00094 -0.00236 -0.93892 D3 -1.91328 0.00000 -0.00513 0.00058 -0.00454 -1.91782 D4 1.18628 0.00000 -0.00483 0.00109 -0.00374 1.18254 D5 0.15487 0.00002 -0.00462 0.00067 -0.00395 0.15091 D6 -3.02876 0.00003 -0.00433 0.00118 -0.00315 -3.03191 D7 -1.28923 0.00002 -0.00228 -0.00375 -0.00602 -1.29526 D8 1.84038 0.00003 -0.00142 -0.00322 -0.00464 1.83574 D9 2.84612 0.00000 -0.00121 -0.00363 -0.00483 2.84129 D10 -0.30745 0.00002 -0.00035 -0.00310 -0.00345 -0.31090 D11 0.80072 -0.00003 -0.00139 -0.00411 -0.00550 0.79521 D12 -2.35285 -0.00001 -0.00053 -0.00359 -0.00412 -2.35698 D13 -1.82970 0.00004 0.00005 0.00389 0.00394 -1.82576 D14 0.30988 -0.00006 -0.00105 0.00356 0.00251 0.31240 D15 2.37189 -0.00001 -0.00057 0.00398 0.00341 2.37530 D16 3.11074 -0.00001 0.00075 0.00013 0.00088 3.11162 D17 -0.01762 0.00000 0.00092 0.00006 0.00098 -0.01664 D18 0.01055 -0.00001 0.00048 -0.00037 0.00011 0.01066 D19 -3.11780 -0.00001 0.00065 -0.00045 0.00020 -3.11760 D20 -3.11059 0.00000 -0.00062 -0.00016 -0.00079 -3.11138 D21 0.02798 0.00000 -0.00060 0.00022 -0.00038 0.02761 D22 -0.01027 0.00001 -0.00031 0.00033 0.00002 -0.01025 D23 3.12830 0.00001 -0.00028 0.00071 0.00043 3.12873 D24 -0.00379 0.00001 -0.00039 0.00033 -0.00006 -0.00385 D25 -3.13878 0.00000 -0.00011 0.00007 -0.00004 -3.13882 D26 3.12460 0.00001 -0.00055 0.00040 -0.00015 3.12445 D27 -0.01039 0.00000 -0.00028 0.00015 -0.00013 -0.01052 D28 -0.00341 -0.00001 0.00012 -0.00023 -0.00012 -0.00352 D29 -3.14104 -0.00001 0.00010 -0.00019 -0.00008 -3.14113 D30 3.13156 0.00000 -0.00016 0.00002 -0.00013 3.13143 D31 -0.00607 0.00000 -0.00017 0.00007 -0.00010 -0.00618 D32 0.00367 0.00001 0.00005 0.00019 0.00024 0.00391 D33 -3.13682 0.00000 0.00015 -0.00014 0.00000 -3.13681 D34 3.14131 0.00000 0.00006 0.00014 0.00021 3.14152 D35 0.00082 0.00000 0.00016 -0.00019 -0.00003 0.00080 D36 0.00324 0.00000 0.00005 -0.00024 -0.00019 0.00305 D37 -3.13534 0.00000 0.00002 -0.00062 -0.00060 -3.13594 D38 -3.13945 0.00000 -0.00005 0.00009 0.00004 -3.13941 D39 0.00515 0.00000 -0.00008 -0.00029 -0.00036 0.00479 D40 -0.08076 0.00014 0.00472 0.00729 0.01201 -0.06876 D41 3.07680 0.00014 0.00471 0.00727 0.01198 3.08878 D42 3.07319 0.00012 0.00384 0.00675 0.01059 3.08378 D43 -0.05243 0.00012 0.00382 0.00674 0.01056 -0.04187 D44 -3.12526 0.00000 -0.00021 -0.00008 -0.00029 -3.12555 D45 0.02412 0.00001 -0.00040 0.00045 0.00005 0.02417 D46 0.00013 0.00000 -0.00020 -0.00006 -0.00027 -0.00013 D47 -3.13368 0.00001 -0.00039 0.00047 0.00008 -3.13360 D48 3.12802 0.00000 -0.00004 -0.00018 -0.00021 3.12781 D49 -0.01142 0.00000 -0.00007 -0.00015 -0.00022 -0.01164 D50 0.00176 0.00000 -0.00006 -0.00019 -0.00024 0.00152 D51 -3.13768 0.00000 -0.00009 -0.00016 -0.00024 -3.13793 D52 -0.00141 0.00000 0.00025 0.00034 0.00059 -0.00082 D53 -3.14125 0.00000 0.00019 0.00026 0.00045 -3.14080 D54 3.13255 -0.00001 0.00043 -0.00018 0.00025 3.13280 D55 -0.00729 -0.00001 0.00037 -0.00026 0.00011 -0.00718 D56 0.00082 -0.00001 -0.00005 -0.00036 -0.00041 0.00040 D57 -3.14063 0.00000 -0.00014 -0.00016 -0.00029 -3.14092 D58 3.14065 -0.00001 0.00001 -0.00028 -0.00027 3.14038 D59 -0.00080 0.00000 -0.00008 -0.00008 -0.00015 -0.00095 D60 0.00107 0.00000 -0.00021 0.00011 -0.00009 0.00097 D61 3.14138 0.00000 -0.00016 0.00010 -0.00006 3.14132 D62 -3.14067 0.00000 -0.00012 -0.00009 -0.00021 -3.14088 D63 -0.00035 0.00000 -0.00007 -0.00011 -0.00018 -0.00053 D64 -0.00236 0.00000 0.00026 0.00016 0.00042 -0.00194 D65 3.13704 0.00000 0.00029 0.00013 0.00042 3.13747 D66 3.14050 0.00000 0.00022 0.00017 0.00039 3.14089 D67 -0.00328 0.00000 0.00025 0.00014 0.00039 -0.00289 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.033134 0.001800 NO RMS Displacement 0.007360 0.001200 NO Predicted change in Energy=-3.077953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125291 -0.045337 0.099959 2 6 0 0.012172 0.037725 1.617539 3 6 0 1.139732 0.221394 2.403166 4 6 0 1.033026 0.332427 3.781695 5 6 0 -0.209130 0.264709 4.386670 6 6 0 -1.343906 0.089840 3.607848 7 6 0 -1.233868 -0.020939 2.233816 8 1 0 -2.119965 -0.151044 1.638284 9 1 0 -2.312941 0.040791 4.071499 10 1 0 -0.295552 0.350837 5.455069 11 1 0 1.917055 0.477187 4.376733 12 1 0 2.109027 0.291208 1.939802 13 6 0 -0.589483 -1.297421 -0.429642 14 6 0 -0.003064 -2.660669 -0.262978 15 6 0 1.247846 -2.885439 0.301587 16 6 0 1.744871 -4.173473 0.411316 17 6 0 0.994705 -5.245377 -0.041513 18 6 0 -0.254809 -5.031519 -0.605912 19 6 0 -0.749500 -3.746729 -0.716684 20 1 0 -1.712300 -3.566814 -1.154373 21 1 0 -0.837501 -5.863419 -0.957859 22 1 0 1.381310 -6.245180 0.044726 23 1 0 2.712419 -4.337361 0.849766 24 1 0 1.840800 -2.069527 0.665681 25 8 0 -1.646456 -1.144559 -0.975327 26 8 0 -0.415932 1.079733 -0.513937 27 1 0 -1.257520 0.835673 -0.884639 28 1 0 1.173053 -0.093817 -0.171101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524055 0.000000 3 C 2.530810 1.386483 0.000000 4 C 3.810757 2.410926 1.387104 0.000000 5 C 4.310900 2.787218 2.399082 1.383305 0.000000 6 C 3.805535 2.408940 2.763516 2.395595 1.387393 7 C 2.530070 1.391350 2.391941 2.767599 2.401346 8 H 2.723746 2.140577 3.368883 3.843085 3.373094 9 H 4.661064 3.380544 3.838867 3.371132 2.139040 10 H 5.386211 3.862560 3.375042 2.136735 1.075343 11 H 4.666288 3.381546 2.136499 1.075422 2.136799 12 H 2.726443 2.136564 1.076621 2.133553 3.370715 13 C 1.535934 2.517052 3.649902 4.798364 5.077576 14 C 2.643512 3.289058 4.089082 5.137264 5.497229 15 C 3.060549 3.435623 3.752430 4.744677 5.360421 16 C 4.445390 4.710776 4.862974 5.671800 6.270489 17 C 5.274116 5.623965 5.990248 6.762417 7.170709 18 C 5.050222 5.541863 6.212278 7.048513 7.278599 19 C 3.890047 4.511190 5.389681 6.328691 6.513667 20 H 4.165440 4.863127 5.927958 6.863357 6.902409 21 H 5.991328 6.494468 7.227094 8.021892 8.155538 22 H 6.326032 6.619907 6.887465 7.573054 7.985026 23 H 5.067239 5.198287 5.066424 5.763982 6.498015 24 H 2.712997 2.947952 2.959505 4.016395 4.847333 25 O 2.345979 3.297241 4.587253 5.656003 5.727387 26 O 1.391249 2.410859 3.415599 4.594605 4.972221 27 H 1.912531 2.917145 4.115071 5.222502 5.404796 28 H 1.083342 2.136395 2.593707 3.978177 4.776217 6 7 8 9 10 6 C 0.000000 7 C 1.382875 0.000000 8 H 2.130604 1.075524 0.000000 9 H 1.075364 2.131968 2.448382 0.000000 10 H 2.139951 3.375667 4.260071 2.465817 0.000000 11 H 3.372698 3.842986 4.918466 4.263388 2.464631 12 H 3.840009 3.370286 4.262730 4.915347 4.259420 13 C 4.335316 3.023019 2.816535 5.002138 6.118249 14 C 4.934212 3.836278 3.793980 5.605453 6.469217 15 C 5.147894 4.254147 4.539363 5.954348 6.278051 16 C 6.159074 5.425673 5.711597 6.900927 7.076168 17 C 6.873970 6.118693 6.202831 7.470004 7.949514 18 C 6.720879 5.841962 5.686322 7.200167 8.105979 19 C 5.811553 4.777193 4.511430 6.302091 7.422038 20 H 6.015445 4.927672 4.430870 6.378505 7.812803 21 H 7.519535 6.669217 6.404365 7.895002 8.946302 22 H 7.762416 7.097354 7.206722 8.329215 8.694315 23 H 6.607639 6.010015 6.441968 7.402839 7.227441 24 H 4.843713 4.013644 4.507126 5.771187 5.775846 25 O 4.756129 3.425106 2.835885 5.226826 6.738779 26 O 4.339370 3.070935 3.008421 5.069937 6.014550 27 H 4.554795 3.234053 2.842985 5.129234 6.430578 28 H 4.544146 3.403264 3.757808 5.492716 5.831664 11 12 13 14 15 11 H 0.000000 12 H 2.451546 0.000000 13 C 5.703789 3.926826 0.000000 14 C 5.921141 4.245790 1.493355 0.000000 15 C 5.325590 3.676474 2.536193 1.390694 0.000000 16 C 6.114149 4.733102 3.798433 2.408013 1.384958 17 C 7.288303 5.985072 4.271610 2.779443 2.398146 18 C 7.738836 6.356083 3.753208 2.408716 2.772578 19 C 7.134065 5.615427 2.471256 1.393751 2.401684 20 H 7.753663 6.249863 2.633647 2.130064 3.368465 21 H 8.732052 7.413359 4.603136 3.381827 3.847498 22 H 8.015206 6.844359 5.346903 3.854853 3.372188 23 H 6.020961 4.793319 4.666978 3.379844 2.133906 24 H 4.501497 2.695996 2.775275 2.147484 1.072320 25 O 6.631231 4.966191 1.199304 2.346651 3.610839 26 O 5.452021 3.608049 2.384971 3.771478 4.376736 27 H 6.155361 4.428040 2.281093 3.766235 4.640114 28 H 4.643531 2.340983 2.149893 2.824964 2.832345 16 17 18 19 20 16 C 0.000000 17 C 1.384478 0.000000 18 C 2.402023 1.387648 0.000000 19 C 2.770628 2.396675 1.381186 0.000000 20 H 3.843364 3.374004 2.137861 1.072812 0.000000 21 H 3.376270 2.139777 1.074920 2.132202 2.465417 22 H 2.135072 1.075410 2.138501 3.370809 4.264024 23 H 1.074825 2.137619 3.377173 3.845451 4.918176 24 H 2.121437 3.361848 3.844727 3.381359 4.263682 25 O 4.753756 4.966331 4.145070 2.764546 2.429756 26 O 5.755114 6.497699 6.114068 4.842221 4.866326 27 H 5.982089 6.539307 5.958780 4.613534 4.434126 28 H 4.160502 5.156275 5.158367 4.163849 4.621017 21 22 23 24 25 21 H 0.000000 22 H 2.464557 0.000000 23 H 4.265946 2.461648 0.000000 24 H 4.919633 4.246504 2.436531 0.000000 25 O 4.787729 6.018655 5.703047 3.963512 0.000000 26 O 6.970089 7.562839 6.402435 4.049959 2.583515 27 H 6.712645 7.613515 6.747507 4.521422 2.020102 28 H 6.160326 6.158670 4.628119 2.247113 3.114558 26 27 28 26 O 0.000000 27 H 0.951449 0.000000 28 H 2.004901 2.698291 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 0.669990 1.209241 -0.931018 2 6 0 1.624318 0.197021 -0.308593 3 6 0 2.134160 -0.851019 -1.059597 4 6 0 3.030253 -1.751837 -0.503177 5 6 0 3.428132 -1.607191 0.813752 6 6 0 2.929965 -0.556399 1.570405 7 6 0 2.036403 0.339598 1.012661 8 1 0 1.659931 1.153931 1.605859 9 1 0 3.238626 -0.435724 2.593427 10 1 0 4.122998 -2.303464 1.248181 11 1 0 3.418505 -2.557907 -1.099872 12 1 0 1.842497 -0.962292 -2.089968 13 6 0 -0.593207 1.363950 -0.071082 14 6 0 -1.651934 0.311162 -0.042041 15 6 0 -1.611654 -0.828505 -0.838010 16 6 0 -2.634844 -1.759997 -0.778731 17 6 0 -3.704471 -1.559189 0.077044 18 6 0 -3.753627 -0.425456 0.875668 19 6 0 -2.733868 0.504115 0.815123 20 1 0 -2.761083 1.386839 1.424206 21 1 0 -4.584014 -0.268994 1.540071 22 1 0 -4.498146 -2.283411 0.122753 23 1 0 -2.594575 -2.638121 -1.397217 24 1 0 -0.788071 -1.006435 -1.501276 25 8 0 -0.697017 2.359639 0.589341 26 8 0 1.273046 2.454190 -1.079330 27 1 0 0.930399 3.028861 -0.402867 28 1 0 0.387007 0.863114 -1.917805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8535383 0.3684194 0.3089791 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.6234095076 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870189786 A.U. after 12 cycles Convg = 0.2353D-08 -V/T = 2.0012 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 -0.000061356 0.000032468 -0.000123553 2 6 -0.000008412 -0.000104927 0.000085553 3 6 0.000012169 -0.000002525 -0.000130864 4 6 -0.000077414 0.000044906 0.000118389 5 6 0.000115024 0.000001499 0.000017616 6 6 -0.000030029 -0.000005383 -0.000086029 7 6 -0.000000303 -0.000028280 0.000079953 8 1 0.000011309 0.000008843 0.000017309 9 1 0.000028272 0.000004891 0.000002131 10 1 -0.000013474 -0.000001892 -0.000027008 11 1 -0.000021251 -0.000006234 -0.000014083 12 1 -0.000028937 -0.000016122 -0.000000481 13 6 0.000076252 -0.000031993 0.000015694 14 6 -0.000063831 0.000124952 -0.000035528 15 6 0.000008639 -0.000026450 0.000057177 16 6 0.000005976 0.000046186 0.000000437 17 6 -0.000034196 -0.000017317 -0.000000274 18 6 -0.000004179 -0.000006304 -0.000006084 19 6 0.000032567 -0.000042964 -0.000058129 20 1 0.000036420 -0.000006194 0.000021494 21 1 0.000013622 0.000017641 0.000007918 22 1 -0.000010239 0.000027176 -0.000007721 23 1 -0.000025463 0.000008332 -0.000009894 24 1 -0.000004515 0.000036779 0.000039393 25 8 -0.000082141 -0.000075717 0.000046116 26 8 0.000165412 0.000076290 0.000030335 27 1 0.000005889 -0.000038790 -0.000014844 28 1 -0.000045811 -0.000018873 -0.000025024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165412 RMS 0.000050423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000285768 RMS 0.000052346 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 Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -4.13D-06 DEPred=-3.08D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.4270D+00 8.3300D-02 Trust test= 1.34D+00 RLast= 2.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00187 0.00407 0.00703 0.01180 0.01611 Eigenvalues --- 0.02074 0.02093 0.02099 0.02112 0.02117 Eigenvalues --- 0.02125 0.02127 0.02132 0.02133 0.02135 Eigenvalues --- 0.02139 0.02144 0.02149 0.02156 0.02157 Eigenvalues --- 0.02234 0.02294 0.04178 0.06509 0.07836 Eigenvalues --- 0.08828 0.15765 0.15919 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16019 Eigenvalues --- 0.16063 0.16431 0.19992 0.21945 0.21986 Eigenvalues --- 0.22032 0.22052 0.22246 0.23401 0.23747 Eigenvalues --- 0.24772 0.26385 0.26800 0.31532 0.32100 Eigenvalues --- 0.33078 0.33237 0.33254 0.33289 0.33346 Eigenvalues --- 0.33375 0.33386 0.33416 0.33455 0.36306 Eigenvalues --- 0.38138 0.38473 0.41718 0.41819 0.41846 Eigenvalues --- 0.42171 0.44574 0.45349 0.45558 0.45911 Eigenvalues --- 0.46164 0.46209 0.46344 0.46809 0.49589 Eigenvalues --- 0.60123 0.61978 0.98819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.51312931D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92937 -0.97975 -0.02327 0.07853 -0.00488 Iteration 1 RMS(Cart)= 0.01116830 RMS(Int)= 0.00003856 Iteration 2 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88005 0.00006 0.00013 0.00032 0.00045 2.88050 R2 2.90249 -0.00004 -0.00021 0.00024 0.00004 2.90253 R3 2.62908 -0.00004 0.00000 -0.00006 -0.00005 2.62902 R4 2.04722 -0.00004 0.00015 -0.00017 -0.00002 2.04720 R5 2.62007 -0.00005 -0.00016 0.00003 -0.00012 2.61995 R6 2.62927 0.00000 0.00026 0.00001 0.00027 2.62955 R7 2.62125 0.00007 0.00012 0.00012 0.00023 2.62148 R8 2.03452 -0.00003 0.00013 -0.00003 0.00010 2.03462 R9 2.61407 -0.00010 -0.00008 -0.00009 -0.00017 2.61390 R10 2.03225 -0.00003 0.00009 -0.00001 0.00007 2.03233 R11 2.62179 0.00002 0.00020 -0.00002 0.00018 2.62197 R12 2.03210 -0.00003 0.00010 -0.00002 0.00008 2.03218 R13 2.61326 -0.00006 -0.00013 0.00000 -0.00013 2.61313 R14 2.03214 -0.00002 0.00007 0.00000 0.00007 2.03222 R15 2.03245 -0.00002 0.00007 -0.00007 0.00000 2.03245 R16 2.82203 -0.00016 -0.00005 -0.00025 -0.00030 2.82173 R17 2.26636 0.00004 0.00000 0.00004 0.00004 2.26640 R18 2.62803 0.00000 -0.00021 0.00003 -0.00017 2.62786 R19 2.63381 0.00000 0.00011 0.00005 0.00016 2.63397 R20 2.61719 -0.00006 0.00030 -0.00008 0.00023 2.61742 R21 2.02639 0.00004 0.00000 -0.00001 -0.00001 2.02638 R22 2.61628 0.00002 -0.00019 0.00005 -0.00015 2.61614 R23 2.03112 -0.00003 0.00010 -0.00003 0.00007 2.03119 R24 2.62227 -0.00003 0.00021 -0.00003 0.00019 2.62246 R25 2.03223 -0.00003 0.00011 -0.00003 0.00008 2.03231 R26 2.61006 -0.00004 -0.00003 -0.00011 -0.00014 2.60993 R27 2.03130 -0.00002 0.00009 -0.00001 0.00008 2.03138 R28 2.02732 -0.00004 0.00005 0.00003 0.00008 2.02740 R29 1.79798 0.00001 -0.00009 0.00000 -0.00009 1.79789 A1 1.93182 -0.00009 -0.00052 0.00035 -0.00018 1.93164 A2 1.94597 0.00004 -0.00060 0.00066 0.00006 1.94603 A3 1.90008 0.00001 0.00019 -0.00015 0.00004 1.90013 A4 1.90291 0.00014 -0.00003 0.00024 0.00021 1.90313 A5 1.90427 -0.00004 0.00029 0.00007 0.00036 1.90463 A6 1.87761 -0.00007 0.00072 -0.00123 -0.00050 1.87711 A7 2.10724 -0.00012 0.00037 -0.00030 0.00007 2.10731 A8 2.10044 0.00012 -0.00039 0.00038 -0.00001 2.10043 A9 2.07478 0.00000 0.00004 -0.00012 -0.00008 2.07470 A10 2.10734 0.00000 0.00000 0.00007 0.00007 2.10741 A11 2.09082 -0.00002 0.00006 -0.00006 0.00000 2.09082 A12 2.08495 0.00001 -0.00005 -0.00002 -0.00007 2.08488 A13 2.09416 -0.00001 -0.00002 0.00000 -0.00001 2.09415 A14 2.09142 0.00000 0.00005 -0.00002 0.00003 2.09145 A15 2.09758 0.00000 -0.00003 0.00002 -0.00001 2.09757 A16 2.08878 -0.00001 0.00005 -0.00007 -0.00002 2.08876 A17 2.09759 0.00002 -0.00013 0.00014 0.00001 2.09760 A18 2.09681 -0.00001 0.00007 -0.00006 0.00001 2.09682 A19 2.09761 0.00002 -0.00005 0.00009 0.00005 2.09765 A20 2.09527 -0.00002 0.00000 -0.00011 -0.00011 2.09517 A21 2.09030 0.00000 0.00005 0.00002 0.00006 2.09036 A22 2.10364 -0.00001 -0.00002 0.00002 0.00000 2.10364 A23 2.09171 0.00001 -0.00009 0.00004 -0.00005 2.09166 A24 2.08783 -0.00001 0.00012 -0.00006 0.00005 2.08789 A25 2.12110 -0.00029 0.00017 0.00006 0.00022 2.12132 A26 2.05231 0.00023 -0.00040 0.00038 -0.00002 2.05229 A27 2.10972 0.00006 0.00025 -0.00044 -0.00019 2.10954 A28 2.14846 -0.00013 -0.00009 0.00010 0.00000 2.14846 A29 2.05410 0.00012 -0.00017 -0.00005 -0.00022 2.05388 A30 2.08052 0.00002 0.00026 -0.00004 0.00022 2.08074 A31 2.10050 -0.00002 -0.00013 -0.00003 -0.00016 2.10034 A32 2.10859 -0.00001 0.00018 -0.00001 0.00018 2.10877 A33 2.07406 0.00003 -0.00006 0.00003 -0.00003 2.07404 A34 2.09403 0.00000 -0.00004 0.00003 -0.00001 2.09402 A35 2.09115 -0.00001 0.00011 -0.00010 0.00001 2.09116 A36 2.09801 0.00000 -0.00007 0.00006 0.00000 2.09801 A37 2.09626 0.00001 0.00010 0.00000 0.00010 2.09636 A38 2.09299 0.00000 0.00003 0.00003 0.00006 2.09304 A39 2.09394 -0.00001 -0.00013 -0.00003 -0.00016 2.09378 A40 2.09265 -0.00001 -0.00001 -0.00004 -0.00005 2.09260 A41 2.09672 0.00001 -0.00029 0.00009 -0.00020 2.09652 A42 2.09381 0.00001 0.00030 -0.00005 0.00025 2.09406 A43 2.10241 0.00000 -0.00017 0.00007 -0.00010 2.10231 A44 2.07461 0.00000 0.00004 -0.00006 -0.00002 2.07459 A45 2.10616 0.00000 0.00013 -0.00002 0.00012 2.10628 A46 1.88450 -0.00006 0.00010 -0.00036 -0.00026 1.88424 D1 2.24390 -0.00006 -0.00129 0.00339 0.00211 2.24600 D2 -0.93892 -0.00008 -0.00074 0.00214 0.00140 -0.93753 D3 -1.91782 0.00009 -0.00210 0.00440 0.00230 -1.91552 D4 1.18254 0.00008 -0.00155 0.00314 0.00159 1.18413 D5 0.15091 0.00003 -0.00144 0.00319 0.00175 0.15266 D6 -3.03191 0.00002 -0.00090 0.00193 0.00104 -3.03087 D7 -1.29526 0.00007 -0.00320 -0.00091 -0.00411 -1.29937 D8 1.83574 0.00006 -0.00170 -0.00056 -0.00227 1.83347 D9 2.84129 -0.00003 -0.00208 -0.00213 -0.00422 2.83707 D10 -0.31090 -0.00003 -0.00059 -0.00179 -0.00238 -0.31328 D11 0.79521 0.00000 -0.00310 -0.00084 -0.00394 0.79128 D12 -2.35698 -0.00001 -0.00161 -0.00049 -0.00210 -2.35907 D13 -1.82576 -0.00002 -0.00056 0.00395 0.00339 -1.82237 D14 0.31240 -0.00001 -0.00164 0.00500 0.00336 0.31576 D15 2.37530 -0.00001 -0.00090 0.00452 0.00362 2.37892 D16 3.11162 -0.00002 0.00062 -0.00104 -0.00042 3.11120 D17 -0.01664 -0.00001 0.00043 -0.00065 -0.00022 -0.01686 D18 0.01066 -0.00001 0.00009 0.00018 0.00028 0.01093 D19 -3.11760 -0.00001 -0.00010 0.00058 0.00048 -3.11712 D20 -3.11138 0.00002 -0.00053 0.00098 0.00045 -3.11092 D21 0.02761 0.00001 -0.00023 0.00071 0.00048 0.02808 D22 -0.01025 0.00001 0.00001 -0.00026 -0.00024 -0.01049 D23 3.12873 0.00000 0.00032 -0.00053 -0.00022 3.12852 D24 -0.00385 0.00001 -0.00007 -0.00011 -0.00017 -0.00402 D25 -3.13882 0.00000 -0.00009 0.00007 -0.00001 -3.13884 D26 3.12445 0.00001 0.00012 -0.00050 -0.00037 3.12408 D27 -0.01052 0.00000 0.00010 -0.00032 -0.00022 -0.01074 D28 -0.00352 -0.00001 -0.00007 0.00009 0.00003 -0.00349 D29 -3.14113 0.00000 -0.00010 0.00017 0.00008 -3.14105 D30 3.13143 0.00000 -0.00004 -0.00009 -0.00013 3.13130 D31 -0.00618 0.00000 -0.00007 -0.00001 -0.00008 -0.00625 D32 0.00391 0.00000 0.00017 -0.00016 0.00000 0.00391 D33 -3.13681 0.00000 -0.00005 0.00021 0.00016 -3.13666 D34 3.14152 0.00000 0.00020 -0.00024 -0.00005 3.14147 D35 0.00080 0.00000 -0.00002 0.00013 0.00011 0.00090 D36 0.00305 0.00000 -0.00014 0.00025 0.00010 0.00315 D37 -3.13594 0.00001 -0.00045 0.00053 0.00008 -3.13586 D38 -3.13941 0.00000 0.00007 -0.00012 -0.00005 -3.13946 D39 0.00479 0.00001 -0.00023 0.00016 -0.00007 0.00471 D40 -0.06876 0.00010 0.00988 0.00754 0.01742 -0.05134 D41 3.08878 0.00009 0.00998 0.00720 0.01718 3.10597 D42 3.08378 0.00010 0.00834 0.00717 0.01552 3.09930 D43 -0.04187 0.00009 0.00845 0.00683 0.01528 -0.02659 D44 -3.12555 0.00000 -0.00005 -0.00038 -0.00043 -3.12598 D45 0.02417 0.00001 0.00036 0.00022 0.00058 0.02475 D46 -0.00013 0.00000 -0.00016 -0.00003 -0.00020 -0.00033 D47 -3.13360 0.00002 0.00025 0.00056 0.00082 -3.13278 D48 3.12781 0.00000 -0.00030 0.00010 -0.00020 3.12760 D49 -0.01164 0.00000 -0.00028 0.00009 -0.00018 -0.01182 D50 0.00152 -0.00001 -0.00020 -0.00023 -0.00043 0.00109 D51 -3.13793 -0.00001 -0.00017 -0.00023 -0.00041 -3.13834 D52 -0.00082 0.00000 0.00044 0.00014 0.00059 -0.00023 D53 -3.14080 0.00000 0.00034 0.00025 0.00060 -3.14020 D54 3.13280 -0.00002 0.00004 -0.00044 -0.00040 3.13240 D55 -0.00718 -0.00001 -0.00006 -0.00033 -0.00039 -0.00757 D56 0.00040 0.00000 -0.00036 0.00001 -0.00036 0.00005 D57 -3.14092 0.00000 -0.00024 -0.00020 -0.00043 -3.14136 D58 3.14038 -0.00001 -0.00026 -0.00010 -0.00037 3.14001 D59 -0.00095 -0.00001 -0.00013 -0.00031 -0.00044 -0.00139 D60 0.00097 0.00000 0.00001 -0.00027 -0.00026 0.00071 D61 3.14132 0.00000 0.00001 -0.00012 -0.00011 3.14121 D62 -3.14088 0.00000 -0.00012 -0.00006 -0.00019 -3.14107 D63 -0.00053 0.00000 -0.00012 0.00008 -0.00003 -0.00057 D64 -0.00194 0.00000 0.00028 0.00038 0.00066 -0.00128 D65 3.13747 0.00000 0.00025 0.00039 0.00064 3.13810 D66 3.14089 0.00000 0.00027 0.00023 0.00050 3.14140 D67 -0.00289 0.00000 0.00024 0.00024 0.00048 -0.00240 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.054031 0.001800 NO RMS Displacement 0.011171 0.001200 NO Predicted change in Energy=-2.673751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122614 -0.048240 0.100370 2 6 0 0.012531 0.038042 1.618233 3 6 0 1.141360 0.225061 2.401126 4 6 0 1.037317 0.339508 3.779703 5 6 0 -0.203472 0.272065 4.387304 6 6 0 -1.339688 0.094005 3.611141 7 6 0 -1.232335 -0.020198 2.237245 8 1 0 -2.119481 -0.152680 1.643800 9 1 0 -2.307747 0.045302 4.076951 10 1 0 -0.287860 0.360899 5.455686 11 1 0 1.922398 0.486838 4.372613 12 1 0 2.109682 0.295044 1.935639 13 6 0 -0.594107 -1.301021 -0.424986 14 6 0 -0.006116 -2.663776 -0.261272 15 6 0 1.239301 -2.889256 0.314812 16 6 0 1.738006 -4.177022 0.421549 17 6 0 0.995245 -5.247476 -0.046427 18 6 0 -0.248795 -5.032761 -0.622711 19 6 0 -0.745447 -3.748495 -0.729832 20 1 0 -1.704242 -3.567782 -1.176006 21 1 0 -0.825509 -5.863806 -0.986451 22 1 0 1.383241 -6.247016 0.037103 23 1 0 2.701103 -4.341721 0.869486 24 1 0 1.826279 -2.074535 0.691034 25 8 0 -1.653242 -1.148871 -0.966710 26 8 0 -0.418821 1.075977 -0.514834 27 1 0 -1.262635 0.832420 -0.880656 28 1 0 1.169797 -0.097606 -0.172719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524293 0.000000 3 C 2.531010 1.386417 0.000000 4 C 3.811104 2.411021 1.387227 0.000000 5 C 4.311233 2.787325 2.399101 1.383215 0.000000 6 C 3.805795 2.409006 2.763496 2.395587 1.387488 7 C 2.530397 1.391495 2.391952 2.767649 2.401402 8 H 2.723981 2.140678 3.368874 3.843137 3.373175 9 H 4.661395 3.380686 3.838886 3.371108 2.139092 10 H 5.386584 3.862708 3.375123 2.136696 1.075385 11 H 4.666647 3.381660 2.136659 1.075462 2.136742 12 H 2.726627 2.136548 1.076672 2.133662 3.370737 13 C 1.535952 2.517110 3.650709 4.799196 5.077925 14 C 2.643556 3.291308 4.092730 5.141784 5.501579 15 C 3.060122 3.431172 3.749836 4.740378 5.353572 16 C 4.445165 4.709148 4.863439 5.671613 6.268247 17 C 5.274001 5.627923 5.996709 6.771663 7.180544 18 C 5.050370 5.550059 6.222605 7.063752 7.296813 19 C 3.890329 4.519492 5.399267 6.342391 6.530216 20 H 4.165780 4.874120 5.939611 6.880560 6.924388 21 H 5.991738 6.505267 7.240065 8.041607 8.180042 22 H 6.325979 6.624256 6.894555 7.583469 7.996269 23 H 5.066964 5.193396 5.063025 5.757730 6.488345 24 H 2.712421 2.934682 2.946467 3.998742 4.825850 25 O 2.346000 3.296285 4.586917 5.655335 5.725937 26 O 1.391220 2.411089 3.414827 4.594102 4.972284 27 H 1.912299 2.915738 4.113170 5.220314 5.402520 28 H 1.083331 2.136626 2.594147 3.978725 4.776644 6 7 8 9 10 6 C 0.000000 7 C 1.382808 0.000000 8 H 2.130577 1.075526 0.000000 9 H 1.075402 2.131976 2.448441 0.000000 10 H 2.140075 3.375741 4.260172 2.465859 0.000000 11 H 3.372738 3.843075 4.918556 4.263391 2.464578 12 H 3.840036 3.370374 4.262798 4.915411 4.259492 13 C 4.335010 3.022468 2.815196 5.001658 6.118665 14 C 4.937545 3.838581 3.794893 5.608635 6.473920 15 C 5.139729 4.246908 4.531718 5.945324 6.270910 16 C 6.155272 5.422071 5.706963 6.896238 7.073852 17 C 6.881942 6.123863 6.206072 7.478335 7.960745 18 C 6.737898 5.854270 5.696641 7.218921 8.126500 19 C 5.827691 4.789656 4.522387 6.319719 7.440238 20 H 6.038076 4.945536 4.448219 6.404073 7.837092 21 H 7.543059 6.686215 6.419466 7.921655 8.974249 22 H 7.771527 7.103177 7.210511 8.338887 8.707362 23 H 6.596994 6.001521 6.433168 7.390696 7.216770 24 H 4.822130 3.995771 4.491137 5.748767 5.753505 25 O 4.753922 3.422921 2.832761 5.224264 6.737272 26 O 4.340038 3.072026 3.010240 5.070978 6.014615 27 H 4.552739 3.232519 2.842091 5.127346 6.428199 28 H 4.544428 3.403550 3.757942 5.493035 5.832146 11 12 13 14 15 11 H 0.000000 12 H 2.451674 0.000000 13 C 5.704927 3.928161 0.000000 14 C 5.926080 4.249428 1.493197 0.000000 15 C 5.322630 3.677555 2.535976 1.390603 0.000000 16 C 6.115268 4.736030 3.798257 2.407928 1.385078 17 C 7.298622 5.990833 4.271283 2.779278 2.398177 18 C 7.754567 6.363417 3.752895 2.408655 2.772722 19 C 7.147755 5.621985 2.471026 1.393834 2.401832 20 H 7.770433 6.256978 2.633370 2.130163 3.368587 21 H 8.752214 7.421953 4.603021 3.381934 3.847683 22 H 8.026963 6.850599 5.346616 3.854731 3.372298 23 H 6.016084 4.794377 4.666897 3.379815 2.134053 24 H 4.485966 2.691516 2.775265 2.147502 1.072315 25 O 6.630922 4.966701 1.199326 2.346403 3.610823 26 O 5.451196 3.606661 2.385145 3.770991 4.377300 27 H 6.153105 4.426377 2.281695 3.766412 4.641088 28 H 4.644139 2.341523 2.150163 2.824153 2.834753 16 17 18 19 20 16 C 0.000000 17 C 1.384401 0.000000 18 C 2.402113 1.387748 0.000000 19 C 2.770713 2.396663 1.381114 0.000000 20 H 3.843491 3.374100 2.137901 1.072854 0.000000 21 H 3.376287 2.139779 1.074961 2.132323 2.465731 22 H 2.135072 1.075453 2.138531 3.370773 4.264092 23 H 1.074862 2.137577 3.377290 3.845574 4.918341 24 H 2.121525 3.361848 3.844862 3.381536 4.263825 25 O 4.753686 4.965881 4.144322 2.763739 2.428485 26 O 5.755234 6.496541 6.112056 4.840294 4.863533 27 H 5.982816 6.539043 5.957747 4.612485 4.432158 28 H 4.161447 5.154374 5.154672 4.160232 4.616146 21 22 23 24 25 21 H 0.000000 22 H 2.464364 0.000000 23 H 4.265939 2.461660 0.000000 24 H 4.919808 4.246588 2.436657 0.000000 25 O 4.787081 6.018219 5.703177 3.963842 0.000000 26 O 6.967669 7.561633 6.403259 4.052200 2.584170 27 H 6.711312 7.613235 6.748774 4.523493 2.021260 28 H 6.155685 6.156689 4.630723 2.255057 3.115306 26 27 28 26 O 0.000000 27 H 0.951403 0.000000 28 H 2.004508 2.698676 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 0.667515 1.206877 -0.931782 2 6 0 1.625027 0.197605 -0.308877 3 6 0 2.137688 -0.849419 -1.059257 4 6 0 3.036943 -1.747127 -0.502608 5 6 0 3.435244 -1.600118 0.813838 6 6 0 2.934351 -0.550095 1.569933 7 6 0 2.037732 0.342663 1.012067 8 1 0 1.659230 1.156425 1.604758 9 1 0 3.243513 -0.427566 2.592624 10 1 0 4.132577 -2.293886 1.248423 11 1 0 3.427353 -2.552506 -1.098899 12 1 0 1.845958 -0.962338 -2.089484 13 6 0 -0.594489 1.360562 -0.069879 14 6 0 -1.653477 0.308262 -0.040784 15 6 0 -1.604731 -0.839966 -0.823709 16 6 0 -2.628557 -1.770959 -0.764784 17 6 0 -3.707287 -1.560528 0.077016 18 6 0 -3.764996 -0.417889 0.862439 19 6 0 -2.744399 0.510715 0.802824 20 1 0 -2.777691 1.399973 1.402097 21 1 0 -4.602707 -0.254173 1.515874 22 1 0 -4.501641 -2.284099 0.122219 23 1 0 -2.581603 -2.656146 -1.372707 24 1 0 -0.773878 -1.025558 -1.475705 25 8 0 -0.698063 2.356187 0.590716 26 8 0 1.267840 2.452673 -1.083755 27 1 0 0.927417 3.026995 -0.405940 28 1 0 0.383862 0.858500 -1.917571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8557320 0.3678852 0.3084365 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5461274095 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870194058 A.U. after 12 cycles Convg = 0.7044D-08 -V/T = 2.0012 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 -0.000005269 0.000007775 0.000107962 2 6 -0.000136290 -0.000019473 0.000030486 3 6 0.000085818 0.000034252 -0.000060828 4 6 -0.000021574 0.000051043 0.000048262 5 6 0.000040344 -0.000012062 0.000032087 6 6 -0.000022679 0.000015037 -0.000006251 7 6 0.000072781 -0.000048130 0.000008804 8 1 0.000013520 0.000001564 0.000030189 9 1 0.000051239 0.000000198 -0.000018332 10 1 -0.000015507 -0.000006475 -0.000059981 11 1 -0.000040800 -0.000011806 -0.000038987 12 1 -0.000055403 -0.000027348 0.000008462 13 6 0.000067421 0.000039194 -0.000119600 14 6 -0.000087364 0.000102513 -0.000035486 15 6 0.000101660 -0.000155430 0.000049467 16 6 0.000020048 0.000116317 0.000017393 17 6 -0.000074123 -0.000075018 -0.000042479 18 6 0.000049268 -0.000062884 0.000019656 19 6 0.000010425 -0.000034122 -0.000022152 20 1 0.000076402 -0.000013786 0.000034437 21 1 0.000011749 0.000057426 0.000012987 22 1 -0.000014707 0.000057987 -0.000000714 23 1 -0.000049068 0.000017028 -0.000022845 24 1 -0.000028882 0.000039350 0.000015701 25 8 -0.000072621 0.000009066 0.000038488 26 8 0.000113711 0.000045440 0.000034774 27 1 -0.000051458 -0.000015430 -0.000048861 28 1 -0.000038642 -0.000112228 -0.000012638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155430 RMS 0.000054654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000245762 RMS 0.000046809 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.27D-06 DEPred=-2.67D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 1.4270D+00 1.0394D-01 Trust test= 1.60D+00 RLast= 3.46D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00150 0.00355 0.00544 0.01301 0.01621 Eigenvalues --- 0.02074 0.02089 0.02098 0.02112 0.02117 Eigenvalues --- 0.02124 0.02127 0.02132 0.02133 0.02135 Eigenvalues --- 0.02138 0.02145 0.02149 0.02157 0.02160 Eigenvalues --- 0.02223 0.02295 0.04196 0.06540 0.07632 Eigenvalues --- 0.08861 0.15783 0.15920 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16005 0.16010 0.16021 Eigenvalues --- 0.16183 0.16386 0.20388 0.21949 0.21987 Eigenvalues --- 0.22024 0.22062 0.22448 0.23521 0.23799 Eigenvalues --- 0.24734 0.26673 0.27968 0.31552 0.32140 Eigenvalues --- 0.33065 0.33237 0.33254 0.33293 0.33345 Eigenvalues --- 0.33385 0.33387 0.33443 0.33571 0.36438 Eigenvalues --- 0.38121 0.38749 0.41703 0.41727 0.41826 Eigenvalues --- 0.42199 0.44621 0.45391 0.45832 0.45953 Eigenvalues --- 0.46161 0.46241 0.46463 0.47326 0.50484 Eigenvalues --- 0.54400 0.60650 0.98760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.82695666D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64648 -0.19333 -0.93762 0.42759 0.05688 Iteration 1 RMS(Cart)= 0.01229293 RMS(Int)= 0.00004272 Iteration 2 RMS(Cart)= 0.00007143 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88050 -0.00003 0.00034 -0.00013 0.00020 2.88070 R2 2.90253 -0.00007 -0.00042 0.00000 -0.00042 2.90211 R3 2.62902 0.00001 -0.00015 0.00022 0.00007 2.62909 R4 2.04720 -0.00003 -0.00005 0.00002 -0.00003 2.04717 R5 2.61995 -0.00002 -0.00021 0.00010 -0.00011 2.61984 R6 2.62955 -0.00008 0.00017 -0.00004 0.00013 2.62968 R7 2.62148 -0.00001 0.00026 -0.00011 0.00015 2.62163 R8 2.03462 -0.00006 0.00001 -0.00005 -0.00004 2.03458 R9 2.61390 -0.00005 -0.00028 0.00011 -0.00018 2.61372 R10 2.03233 -0.00006 -0.00001 -0.00006 -0.00007 2.03226 R11 2.62197 -0.00003 0.00023 -0.00011 0.00012 2.62209 R12 2.03218 -0.00006 0.00000 -0.00007 -0.00007 2.03211 R13 2.61313 -0.00003 -0.00022 0.00005 -0.00017 2.61296 R14 2.03222 -0.00005 -0.00002 -0.00004 -0.00006 2.03216 R15 2.03245 -0.00003 0.00000 -0.00003 -0.00002 2.03243 R16 2.82173 -0.00004 -0.00028 -0.00001 -0.00029 2.82144 R17 2.26640 0.00005 0.00006 -0.00003 0.00003 2.26643 R18 2.62786 0.00004 -0.00010 0.00010 0.00000 2.62786 R19 2.63397 -0.00002 0.00009 -0.00005 0.00004 2.63400 R20 2.61742 -0.00011 0.00011 -0.00013 -0.00001 2.61740 R21 2.02638 0.00002 0.00003 0.00002 0.00005 2.02643 R22 2.61614 0.00004 -0.00012 0.00010 -0.00002 2.61612 R23 2.03119 -0.00006 0.00000 -0.00006 -0.00007 2.03113 R24 2.62246 -0.00008 0.00010 -0.00010 0.00000 2.62246 R25 2.03231 -0.00006 -0.00001 -0.00005 -0.00006 2.03225 R26 2.60993 -0.00001 -0.00010 0.00004 -0.00006 2.60986 R27 2.03138 -0.00006 -0.00001 -0.00006 -0.00007 2.03132 R28 2.02740 -0.00008 -0.00008 -0.00003 -0.00011 2.02729 R29 1.79789 0.00007 -0.00001 0.00004 0.00003 1.79793 A1 1.93164 0.00008 -0.00023 0.00050 0.00027 1.93192 A2 1.94603 -0.00001 0.00011 -0.00004 0.00007 1.94611 A3 1.90013 -0.00001 -0.00011 -0.00012 -0.00023 1.89990 A4 1.90313 0.00003 0.00065 -0.00022 0.00043 1.90356 A5 1.90463 -0.00010 -0.00024 -0.00043 -0.00067 1.90397 A6 1.87711 0.00001 -0.00020 0.00029 0.00009 1.87720 A7 2.10731 -0.00016 -0.00031 -0.00043 -0.00074 2.10657 A8 2.10043 0.00015 0.00028 0.00040 0.00068 2.10111 A9 2.07470 0.00001 0.00000 0.00003 0.00003 2.07473 A10 2.10741 -0.00001 0.00005 -0.00005 0.00000 2.10741 A11 2.09082 -0.00002 -0.00006 -0.00003 -0.00009 2.09073 A12 2.08488 0.00002 0.00001 0.00010 0.00010 2.08498 A13 2.09415 -0.00001 -0.00005 0.00002 -0.00003 2.09411 A14 2.09145 -0.00001 0.00005 -0.00010 -0.00005 2.09140 A15 2.09757 0.00001 0.00001 0.00008 0.00009 2.09766 A16 2.08876 -0.00001 -0.00001 0.00003 0.00002 2.08878 A17 2.09760 0.00002 0.00003 0.00010 0.00013 2.09773 A18 2.09682 -0.00002 -0.00002 -0.00013 -0.00015 2.09667 A19 2.09765 0.00001 0.00007 -0.00003 0.00004 2.09769 A20 2.09517 -0.00001 -0.00014 0.00002 -0.00012 2.09505 A21 2.09036 0.00000 0.00007 0.00001 0.00008 2.09044 A22 2.10364 -0.00001 -0.00006 0.00000 -0.00005 2.10358 A23 2.09166 0.00002 0.00003 0.00010 0.00013 2.09179 A24 2.08789 -0.00001 0.00003 -0.00011 -0.00008 2.08781 A25 2.12132 -0.00025 -0.00057 -0.00017 -0.00074 2.12058 A26 2.05229 0.00011 0.00017 0.00015 0.00032 2.05262 A27 2.10954 0.00013 0.00041 0.00002 0.00043 2.10996 A28 2.14846 -0.00011 -0.00033 0.00000 -0.00033 2.14813 A29 2.05388 0.00015 0.00019 0.00008 0.00027 2.05415 A30 2.08074 -0.00004 0.00015 -0.00007 0.00007 2.08081 A31 2.10034 0.00002 -0.00011 0.00002 -0.00009 2.10025 A32 2.10877 -0.00005 0.00008 -0.00017 -0.00009 2.10868 A33 2.07404 0.00003 0.00002 0.00015 0.00017 2.07421 A34 2.09402 0.00001 -0.00002 0.00004 0.00002 2.09404 A35 2.09116 -0.00001 0.00006 -0.00008 -0.00002 2.09114 A36 2.09801 0.00000 -0.00004 0.00003 -0.00001 2.09800 A37 2.09636 -0.00001 0.00010 -0.00005 0.00005 2.09641 A38 2.09304 -0.00001 0.00001 -0.00001 0.00000 2.09305 A39 2.09378 0.00001 -0.00011 0.00006 -0.00005 2.09373 A40 2.09260 0.00000 -0.00005 0.00001 -0.00004 2.09256 A41 2.09652 0.00002 -0.00019 0.00015 -0.00004 2.09648 A42 2.09406 -0.00002 0.00025 -0.00016 0.00009 2.09415 A43 2.10231 0.00002 -0.00007 0.00006 -0.00001 2.10230 A44 2.07459 -0.00001 -0.00004 -0.00002 -0.00006 2.07454 A45 2.10628 -0.00001 0.00011 -0.00004 0.00007 2.10635 A46 1.88424 0.00002 -0.00027 0.00051 0.00023 1.88447 D1 2.24600 -0.00002 0.00338 0.00504 0.00842 2.25442 D2 -0.93753 -0.00003 0.00263 0.00503 0.00766 -0.92986 D3 -1.91552 0.00006 0.00413 0.00508 0.00921 -1.90631 D4 1.18413 0.00005 0.00338 0.00507 0.00846 1.19259 D5 0.15266 0.00006 0.00388 0.00533 0.00922 0.16188 D6 -3.03087 0.00005 0.00313 0.00533 0.00846 -3.02241 D7 -1.29937 0.00003 -0.00251 -0.00096 -0.00346 -1.30283 D8 1.83347 0.00002 -0.00102 -0.00105 -0.00207 1.83140 D9 2.83707 -0.00002 -0.00294 -0.00109 -0.00403 2.83304 D10 -0.31328 -0.00004 -0.00145 -0.00119 -0.00263 -0.31591 D11 0.79128 0.00000 -0.00293 -0.00107 -0.00400 0.78728 D12 -2.35907 -0.00001 -0.00144 -0.00117 -0.00261 -2.36168 D13 -1.82237 -0.00006 0.00031 0.00300 0.00331 -1.81906 D14 0.31576 0.00006 0.00054 0.00346 0.00400 0.31975 D15 2.37892 -0.00004 0.00050 0.00299 0.00349 2.38241 D16 3.11120 -0.00002 -0.00094 0.00008 -0.00086 3.11034 D17 -0.01686 -0.00002 -0.00068 -0.00056 -0.00125 -0.01810 D18 0.01093 -0.00001 -0.00021 0.00007 -0.00013 0.01080 D19 -3.11712 -0.00001 0.00005 -0.00057 -0.00052 -3.11764 D20 -3.11092 0.00002 0.00074 0.00019 0.00092 -3.11000 D21 0.02808 0.00001 0.00071 0.00028 0.00099 0.02908 D22 -0.01049 0.00001 -0.00001 0.00017 0.00016 -0.01033 D23 3.12852 0.00000 -0.00003 0.00026 0.00023 3.12875 D24 -0.00402 0.00001 0.00041 -0.00039 0.00002 -0.00400 D25 -3.13884 0.00000 0.00011 -0.00031 -0.00020 -3.13904 D26 3.12408 0.00001 0.00016 0.00025 0.00040 3.12448 D27 -0.01074 0.00000 -0.00014 0.00033 0.00019 -0.01055 D28 -0.00349 -0.00001 -0.00039 0.00046 0.00007 -0.00342 D29 -3.14105 -0.00001 -0.00018 0.00006 -0.00012 -3.14117 D30 3.13130 0.00000 -0.00009 0.00038 0.00029 3.13159 D31 -0.00625 0.00001 0.00012 -0.00002 0.00010 -0.00616 D32 0.00391 0.00000 0.00018 -0.00022 -0.00004 0.00387 D33 -3.13666 0.00000 0.00019 -0.00038 -0.00019 -3.13685 D34 3.14147 0.00000 -0.00003 0.00018 0.00015 -3.14156 D35 0.00090 0.00000 -0.00002 0.00002 0.00000 0.00090 D36 0.00315 0.00000 0.00002 -0.00009 -0.00007 0.00308 D37 -3.13586 0.00000 0.00004 -0.00019 -0.00015 -3.13600 D38 -3.13946 0.00000 0.00001 0.00006 0.00007 -3.13939 D39 0.00471 0.00001 0.00003 -0.00003 0.00000 0.00472 D40 -0.05134 0.00003 0.01228 0.00447 0.01675 -0.03458 D41 3.10597 0.00003 0.01214 0.00425 0.01638 3.12235 D42 3.09930 0.00005 0.01074 0.00457 0.01532 3.11461 D43 -0.02659 0.00005 0.01060 0.00434 0.01494 -0.01164 D44 -3.12598 0.00000 -0.00019 -0.00016 -0.00035 -3.12633 D45 0.02475 0.00001 0.00084 0.00000 0.00084 0.02559 D46 -0.00033 0.00000 -0.00005 0.00008 0.00003 -0.00030 D47 -3.13278 0.00001 0.00099 0.00023 0.00122 -3.13156 D48 3.12760 0.00000 -0.00019 0.00002 -0.00017 3.12744 D49 -0.01182 0.00000 -0.00019 0.00014 -0.00005 -0.01187 D50 0.00109 0.00000 -0.00032 -0.00020 -0.00052 0.00057 D51 -3.13834 0.00000 -0.00033 -0.00008 -0.00040 -3.13874 D52 -0.00023 0.00000 0.00037 0.00009 0.00045 0.00022 D53 -3.14020 0.00000 0.00044 0.00007 0.00050 -3.13970 D54 3.13240 -0.00001 -0.00064 -0.00007 -0.00071 3.13169 D55 -0.00757 -0.00001 -0.00058 -0.00009 -0.00067 -0.00824 D56 0.00005 0.00000 -0.00033 -0.00013 -0.00045 -0.00041 D57 -3.14136 0.00000 -0.00027 -0.00005 -0.00033 3.14150 D58 3.14001 0.00000 -0.00039 -0.00011 -0.00050 3.13951 D59 -0.00139 0.00000 -0.00034 -0.00003 -0.00037 -0.00177 D60 0.00071 0.00000 -0.00004 0.00000 -0.00003 0.00067 D61 3.14121 0.00000 0.00004 0.00001 0.00005 3.14126 D62 -3.14107 0.00000 -0.00009 -0.00007 -0.00016 -3.14123 D63 -0.00057 0.00000 -0.00001 -0.00006 -0.00008 -0.00064 D64 -0.00128 0.00000 0.00036 0.00016 0.00052 -0.00076 D65 3.13810 0.00000 0.00037 0.00003 0.00040 3.13851 D66 3.14140 0.00000 0.00029 0.00015 0.00044 -3.14135 D67 -0.00240 0.00000 0.00029 0.00002 0.00032 -0.00208 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.053112 0.001800 NO RMS Displacement 0.012297 0.001200 NO Predicted change in Energy=-2.139059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121457 -0.051528 0.100790 2 6 0 0.013552 0.037538 1.618757 3 6 0 1.143118 0.233445 2.398304 4 6 0 1.041722 0.351545 3.776850 5 6 0 -0.197130 0.278819 4.387574 6 6 0 -1.334195 0.091726 3.614674 7 6 0 -1.229529 -0.026118 2.240969 8 1 0 -2.117354 -0.165737 1.650205 9 1 0 -2.300738 0.038717 4.083082 10 1 0 -0.279622 0.370323 5.455839 11 1 0 1.927384 0.505597 4.367112 12 1 0 2.109880 0.307187 1.930208 13 6 0 -0.598374 -1.303396 -0.421833 14 6 0 -0.010138 -2.666126 -0.260206 15 6 0 1.229070 -2.892928 0.328608 16 6 0 1.728705 -4.180496 0.433263 17 6 0 0.993367 -5.249275 -0.049981 18 6 0 -0.244441 -5.033215 -0.639043 19 6 0 -0.742294 -3.749238 -0.743576 20 1 0 -1.696393 -3.567401 -1.199124 21 1 0 -0.815320 -5.863006 -1.014557 22 1 0 1.382219 -6.248603 0.031681 23 1 0 2.686709 -4.346348 0.891491 24 1 0 1.809769 -2.079510 0.717266 25 8 0 -1.658888 -1.150434 -0.960659 26 8 0 -0.417508 1.073238 -0.515660 27 1 0 -1.263843 0.832479 -0.877536 28 1 0 1.168191 -0.104356 -0.173305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524401 0.000000 3 C 2.530528 1.386359 0.000000 4 C 3.810875 2.411037 1.387306 0.000000 5 C 4.311281 2.787284 2.399066 1.383122 0.000000 6 C 3.806156 2.408951 2.763462 2.395577 1.387550 7 C 2.531042 1.391565 2.391984 2.767696 2.401405 8 H 2.725070 2.140811 3.368929 3.843171 3.373141 9 H 4.661955 3.380657 3.838821 3.371006 2.139049 10 H 5.386592 3.862629 3.375122 2.136658 1.075346 11 H 4.666183 3.381611 2.136667 1.075425 2.136681 12 H 2.725669 2.136423 1.076652 2.133779 3.370719 13 C 1.535729 2.517253 3.653470 4.801841 5.078857 14 C 2.642680 3.292546 4.099412 5.148841 5.505408 15 C 3.058147 3.424850 3.750365 4.738362 5.345019 16 C 4.443215 4.705205 4.866947 5.673703 6.263457 17 C 5.272526 5.629842 6.006392 6.783521 7.188115 18 C 5.049598 5.556686 6.236064 7.081663 7.313468 19 C 3.889997 4.526764 5.411835 6.358725 6.546078 20 H 4.166019 4.884665 5.954052 6.900414 6.946394 21 H 5.991229 6.514430 7.256019 8.063921 8.202877 22 H 6.324400 6.626284 6.904710 7.596327 8.004710 23 H 5.064702 5.185860 5.062377 5.753388 6.475437 24 H 2.709825 2.919070 2.935996 3.982584 4.802136 25 O 2.346038 3.295712 4.587918 5.656255 5.725652 26 O 1.391256 2.411270 3.410570 4.590842 4.972059 27 H 1.912498 2.914644 4.108946 5.216344 5.400537 28 H 1.083315 2.136541 2.593821 3.978386 4.776247 6 7 8 9 10 6 C 0.000000 7 C 1.382718 0.000000 8 H 2.130438 1.075513 0.000000 9 H 1.075370 2.131918 2.448331 0.000000 10 H 2.140007 3.375631 4.259985 2.465631 0.000000 11 H 3.372737 3.843086 4.918555 4.263293 2.464650 12 H 3.839987 3.370359 4.262812 4.915333 4.259552 13 C 4.333727 3.019985 2.809788 4.999357 6.119638 14 C 4.936960 3.835679 3.787080 5.605995 6.478103 15 C 5.126083 4.233253 4.514725 5.928758 6.262065 16 C 6.144478 5.410897 5.691345 6.881813 7.068918 17 C 6.882844 6.121363 6.197546 7.476376 7.969595 18 C 6.748829 5.859683 5.695682 7.228507 8.145370 19 C 5.839323 4.796512 4.523544 6.330401 7.457721 20 H 6.057479 4.959121 4.457263 6.424253 7.861389 21 H 7.560281 6.696214 6.423015 7.938686 9.000410 22 H 7.772807 7.100810 7.201937 8.337171 8.717419 23 H 6.578746 5.985182 6.413437 7.368153 7.202734 24 H 4.795180 3.971828 4.467124 5.719429 5.728989 25 O 4.752059 3.420359 2.827796 5.221626 6.736953 26 O 4.343195 3.076843 3.019190 5.075945 6.014309 27 H 4.553419 3.234724 2.848578 5.129615 6.426035 28 H 4.544136 3.403513 3.758160 5.492792 5.831702 11 12 13 14 15 11 H 0.000000 12 H 2.451769 0.000000 13 C 5.708406 3.932011 0.000000 14 C 5.935140 4.258283 1.493043 0.000000 15 C 5.324203 3.685334 2.535611 1.390603 0.000000 16 C 6.121610 4.746097 3.797919 2.407860 1.385070 17 C 7.314482 6.003501 4.271051 2.779186 2.398178 18 C 7.775400 6.376814 3.752865 2.408636 2.772798 19 C 7.165887 5.633702 2.471108 1.393855 2.401900 20 H 7.791281 6.268402 2.633542 2.130099 3.368562 21 H 8.777465 7.436378 4.603089 3.381924 3.847725 22 H 8.044401 6.863838 5.346354 3.854608 3.372266 23 H 6.016468 4.802817 4.666492 3.379724 2.134006 24 H 4.474147 2.693996 2.774716 2.147470 1.072341 25 O 6.632415 4.968439 1.199342 2.346558 3.610927 26 O 5.446302 3.599555 2.385352 3.770152 4.376583 27 H 6.147937 4.420562 2.283085 3.767375 4.641989 28 H 4.643684 2.341134 2.149469 2.821112 2.834035 16 17 18 19 20 16 C 0.000000 17 C 1.384390 0.000000 18 C 2.402139 1.387748 0.000000 19 C 2.770699 2.396603 1.381080 0.000000 20 H 3.843419 3.374024 2.137865 1.072797 0.000000 21 H 3.376253 2.139724 1.074927 2.132318 2.465798 22 H 2.135039 1.075421 2.138472 3.370669 4.263986 23 H 1.074827 2.137535 3.377271 3.845524 4.918233 24 H 2.121644 3.361933 3.844961 3.381579 4.263747 25 O 4.753954 4.966315 4.144886 2.764245 2.428991 26 O 5.753990 6.494736 6.110150 4.838771 4.861912 27 H 5.983599 6.539693 5.958391 4.613252 4.432771 28 H 4.158968 5.149366 5.148406 4.154555 4.609862 21 22 23 24 25 21 H 0.000000 22 H 2.464239 0.000000 23 H 4.265850 2.461614 0.000000 24 H 4.919872 4.246665 2.436788 0.000000 25 O 4.787781 6.018671 5.703380 3.963608 0.000000 26 O 6.965532 7.559627 6.402199 4.052245 2.585298 27 H 6.711891 7.613807 6.749562 4.524397 2.023590 28 H 6.148502 6.151390 4.629707 2.259639 3.115539 26 27 28 26 O 0.000000 27 H 0.951421 0.000000 28 H 2.004589 2.699703 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 0.664541 1.205784 -0.930406 2 6 0 1.624987 0.199061 -0.307629 3 6 0 2.145811 -0.841745 -1.060928 4 6 0 3.048497 -1.736814 -0.505385 5 6 0 3.441902 -1.593250 0.812814 6 6 0 2.932676 -0.549370 1.571957 7 6 0 2.032742 0.340662 1.015298 8 1 0 1.647748 1.149524 1.610488 9 1 0 3.237955 -0.429745 2.596123 10 1 0 4.141714 -2.284900 1.246695 11 1 0 3.445078 -2.537446 -1.103926 12 1 0 1.857511 -0.951967 -2.092390 13 6 0 -0.596470 1.358333 -0.067247 14 6 0 -1.654891 0.305645 -0.039486 15 6 0 -1.596170 -0.850195 -0.810433 16 6 0 -2.619597 -1.781745 -0.753583 17 6 0 -3.708052 -1.564006 0.073696 18 6 0 -3.775741 -0.413734 0.847088 19 6 0 -2.755298 0.515146 0.790000 20 1 0 -2.795934 1.410051 1.380243 21 1 0 -4.621001 -0.244461 1.489233 22 1 0 -4.502204 -2.287867 0.117061 23 1 0 -2.564753 -2.673045 -1.351770 24 1 0 -0.757354 -1.041634 -1.450476 25 8 0 -0.700324 2.353542 0.593960 26 8 0 1.262474 2.452355 -1.085751 27 1 0 0.924782 3.026620 -0.406497 28 1 0 0.379642 0.855058 -1.914985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8577145 0.3674713 0.3080408 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.5284903462 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870197357 A.U. after 12 cycles Convg = 0.6210D-08 -V/T = 2.0012 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 -0.000033653 -0.000019985 0.000230245 2 6 -0.000193174 0.000034905 -0.000042712 3 6 0.000099565 0.000041660 0.000067050 4 6 0.000034997 0.000035586 -0.000051839 5 6 -0.000065184 -0.000025483 0.000019018 6 6 0.000033081 0.000021544 0.000093869 7 6 0.000105989 -0.000028613 -0.000084051 8 1 0.000007433 0.000004624 0.000022085 9 1 0.000025296 0.000000026 -0.000017726 10 1 -0.000003592 0.000000171 -0.000030332 11 1 -0.000021805 -0.000002541 -0.000018182 12 1 -0.000038367 -0.000004739 0.000003743 13 6 0.000009189 0.000074704 -0.000155569 14 6 -0.000080568 0.000018282 -0.000047129 15 6 0.000131769 -0.000172164 0.000035464 16 6 0.000012917 0.000118107 0.000016980 17 6 -0.000082341 -0.000070562 -0.000042778 18 6 0.000075216 -0.000064675 0.000027539 19 6 0.000022258 0.000014029 0.000014324 20 1 0.000029302 -0.000008456 0.000012964 21 1 -0.000007635 0.000041828 0.000001053 22 1 -0.000002939 0.000034881 0.000003317 23 1 -0.000023761 0.000010927 -0.000011659 24 1 -0.000032330 -0.000008102 -0.000012810 25 8 -0.000026909 0.000008633 0.000006504 26 8 0.000091439 0.000030674 0.000011067 27 1 -0.000025333 -0.000040379 -0.000014426 28 1 -0.000040862 -0.000044883 -0.000036009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230245 RMS 0.000060393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000223320 RMS 0.000039459 Search for a local minimum. Step number 14 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -3.30D-06 DEPred=-2.14D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 3.96D-02 DXNew= 1.4270D+00 1.1868D-01 Trust test= 1.54D+00 RLast= 3.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00135 0.00283 0.00518 0.01249 0.01599 Eigenvalues --- 0.02075 0.02082 0.02098 0.02112 0.02118 Eigenvalues --- 0.02124 0.02127 0.02132 0.02133 0.02135 Eigenvalues --- 0.02139 0.02145 0.02149 0.02157 0.02159 Eigenvalues --- 0.02218 0.02294 0.04224 0.06636 0.07365 Eigenvalues --- 0.08775 0.15806 0.15937 0.15994 0.16000 Eigenvalues --- 0.16000 0.16003 0.16007 0.16013 0.16026 Eigenvalues --- 0.16192 0.16543 0.20085 0.21964 0.21988 Eigenvalues --- 0.22020 0.22074 0.22595 0.23655 0.23821 Eigenvalues --- 0.24644 0.25960 0.27361 0.32001 0.32116 Eigenvalues --- 0.33052 0.33237 0.33255 0.33295 0.33345 Eigenvalues --- 0.33386 0.33397 0.33430 0.33718 0.35459 Eigenvalues --- 0.38408 0.38967 0.41635 0.41726 0.41830 Eigenvalues --- 0.42078 0.44632 0.45418 0.45891 0.46020 Eigenvalues --- 0.46212 0.46249 0.46552 0.47008 0.48675 Eigenvalues --- 0.59239 0.65018 0.98517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.25310929D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58526 -0.49825 -0.46376 0.41289 -0.03614 Iteration 1 RMS(Cart)= 0.00988669 RMS(Int)= 0.00002474 Iteration 2 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88070 -0.00003 0.00012 -0.00016 -0.00004 2.88067 R2 2.90211 0.00004 -0.00020 0.00005 -0.00015 2.90196 R3 2.62909 -0.00003 0.00003 -0.00005 -0.00002 2.62908 R4 2.04717 -0.00003 -0.00005 -0.00002 -0.00007 2.04710 R5 2.61984 0.00007 -0.00004 0.00018 0.00014 2.61998 R6 2.62968 -0.00011 0.00003 -0.00012 -0.00009 2.62958 R7 2.62163 -0.00005 0.00009 -0.00013 -0.00004 2.62159 R8 2.03458 -0.00004 -0.00006 0.00001 -0.00005 2.03452 R9 2.61372 0.00002 -0.00011 0.00011 0.00000 2.61372 R10 2.03226 -0.00003 -0.00007 0.00003 -0.00004 2.03222 R11 2.62209 -0.00006 0.00004 -0.00009 -0.00005 2.62204 R12 2.03211 -0.00003 -0.00007 0.00003 -0.00004 2.03207 R13 2.61296 0.00005 -0.00009 0.00017 0.00007 2.61303 R14 2.03216 -0.00003 -0.00006 0.00001 -0.00005 2.03210 R15 2.03243 -0.00002 -0.00003 0.00002 -0.00001 2.03242 R16 2.82144 0.00009 -0.00024 0.00015 -0.00009 2.82135 R17 2.26643 0.00002 0.00003 -0.00003 0.00000 2.26643 R18 2.62786 0.00008 0.00008 0.00010 0.00018 2.62804 R19 2.63400 -0.00003 -0.00002 -0.00006 -0.00008 2.63393 R20 2.61740 -0.00009 -0.00011 -0.00004 -0.00014 2.61726 R21 2.02643 -0.00003 0.00003 0.00000 0.00003 2.02646 R22 2.61612 0.00004 0.00005 0.00004 0.00010 2.61622 R23 2.03113 -0.00003 -0.00007 0.00003 -0.00004 2.03109 R24 2.62246 -0.00007 -0.00007 -0.00004 -0.00012 2.62235 R25 2.03225 -0.00003 -0.00007 0.00002 -0.00005 2.03220 R26 2.60986 0.00002 -0.00003 0.00010 0.00007 2.60993 R27 2.03132 -0.00003 -0.00007 0.00002 -0.00004 2.03127 R28 2.02729 -0.00003 -0.00007 0.00002 -0.00005 2.02724 R29 1.79793 0.00004 0.00005 -0.00004 0.00001 1.79793 A1 1.93192 0.00022 0.00039 0.00073 0.00112 1.93304 A2 1.94611 -0.00006 0.00012 -0.00017 -0.00004 1.94606 A3 1.89990 -0.00002 -0.00025 0.00015 -0.00010 1.89979 A4 1.90356 -0.00008 0.00045 -0.00020 0.00024 1.90380 A5 1.90397 -0.00008 -0.00062 -0.00018 -0.00080 1.90317 A6 1.87720 0.00002 -0.00013 -0.00036 -0.00049 1.87671 A7 2.10657 -0.00010 -0.00062 -0.00026 -0.00088 2.10569 A8 2.10111 0.00011 0.00059 0.00028 0.00086 2.10197 A9 2.07473 -0.00001 0.00000 -0.00003 -0.00002 2.07471 A10 2.10741 0.00001 0.00000 0.00004 0.00004 2.10745 A11 2.09073 -0.00002 -0.00009 -0.00008 -0.00017 2.09055 A12 2.08498 0.00001 0.00009 0.00004 0.00013 2.08511 A13 2.09411 0.00000 -0.00002 -0.00001 -0.00003 2.09408 A14 2.09140 0.00000 -0.00005 0.00003 -0.00001 2.09138 A15 2.09766 0.00000 0.00007 -0.00003 0.00004 2.09770 A16 2.08878 -0.00001 0.00000 -0.00002 -0.00001 2.08877 A17 2.09773 0.00001 0.00013 -0.00005 0.00008 2.09780 A18 2.09667 0.00000 -0.00013 0.00007 -0.00006 2.09660 A19 2.09769 0.00002 0.00004 0.00003 0.00007 2.09776 A20 2.09505 0.00000 -0.00009 0.00004 -0.00005 2.09500 A21 2.09044 -0.00001 0.00006 -0.00007 -0.00002 2.09043 A22 2.10358 0.00000 -0.00003 -0.00002 -0.00004 2.10354 A23 2.09179 0.00001 0.00012 0.00006 0.00018 2.09197 A24 2.08781 -0.00001 -0.00009 -0.00005 -0.00014 2.08767 A25 2.12058 0.00004 -0.00056 0.00008 -0.00048 2.12010 A26 2.05262 -0.00003 0.00044 -0.00016 0.00028 2.05290 A27 2.10996 -0.00001 0.00011 0.00009 0.00021 2.11017 A28 2.14813 0.00006 -0.00017 0.00009 -0.00008 2.14805 A29 2.05415 0.00002 0.00019 -0.00002 0.00018 2.05432 A30 2.08081 -0.00007 -0.00002 -0.00007 -0.00009 2.08072 A31 2.10025 0.00004 -0.00004 0.00006 0.00002 2.10028 A32 2.10868 -0.00004 -0.00006 -0.00010 -0.00016 2.10851 A33 2.07421 0.00000 0.00010 0.00004 0.00013 2.07434 A34 2.09404 0.00001 0.00004 0.00000 0.00003 2.09407 A35 2.09114 -0.00001 -0.00004 0.00002 -0.00002 2.09112 A36 2.09800 0.00000 0.00000 -0.00001 -0.00001 2.09799 A37 2.09641 -0.00002 0.00001 -0.00004 -0.00003 2.09638 A38 2.09305 0.00000 -0.00001 -0.00003 -0.00004 2.09301 A39 2.09373 0.00002 0.00000 0.00007 0.00007 2.09380 A40 2.09256 0.00001 -0.00004 0.00004 0.00000 2.09256 A41 2.09648 0.00003 0.00005 0.00006 0.00011 2.09659 A42 2.09415 -0.00004 -0.00001 -0.00010 -0.00011 2.09404 A43 2.10230 0.00004 0.00006 0.00001 0.00007 2.10236 A44 2.07454 -0.00002 -0.00005 0.00003 -0.00002 2.07452 A45 2.10635 -0.00002 -0.00001 -0.00004 -0.00005 2.10631 A46 1.88447 -0.00005 0.00009 -0.00045 -0.00036 1.88412 D1 2.25442 0.00004 0.00613 0.00309 0.00923 2.26365 D2 -0.92986 0.00003 0.00536 0.00272 0.00809 -0.92178 D3 -1.90631 0.00005 0.00706 0.00323 0.01028 -1.89603 D4 1.19259 0.00003 0.00629 0.00286 0.00915 1.20173 D5 0.16188 0.00002 0.00681 0.00278 0.00959 0.17147 D6 -3.02241 0.00000 0.00604 0.00241 0.00845 -3.01396 D7 -1.30283 -0.00003 -0.00019 -0.00098 -0.00117 -1.30400 D8 1.83140 -0.00003 0.00030 -0.00057 -0.00026 1.83113 D9 2.83304 -0.00004 -0.00091 -0.00111 -0.00202 2.83103 D10 -0.31591 -0.00004 -0.00041 -0.00070 -0.00111 -0.31703 D11 0.78728 0.00003 -0.00065 -0.00046 -0.00111 0.78616 D12 -2.36168 0.00003 -0.00015 -0.00006 -0.00021 -2.36189 D13 -1.81906 -0.00008 0.00077 0.00109 0.00186 -1.81720 D14 0.31975 0.00010 0.00165 0.00176 0.00341 0.32317 D15 2.38241 -0.00003 0.00108 0.00123 0.00232 2.38472 D16 3.11034 -0.00002 -0.00080 -0.00059 -0.00139 3.10895 D17 -0.01810 -0.00001 -0.00107 -0.00022 -0.00129 -0.01940 D18 0.01080 -0.00001 -0.00006 -0.00023 -0.00029 0.01051 D19 -3.11764 0.00000 -0.00033 0.00013 -0.00019 -3.11783 D20 -3.11000 0.00002 0.00082 0.00035 0.00117 -3.10883 D21 0.02908 0.00001 0.00073 0.00040 0.00112 0.03020 D22 -0.01033 0.00000 0.00005 -0.00002 0.00003 -0.01030 D23 3.12875 0.00000 -0.00004 0.00003 -0.00002 3.12873 D24 -0.00400 0.00001 -0.00003 0.00046 0.00044 -0.00356 D25 -3.13904 0.00001 -0.00012 0.00023 0.00011 -3.13892 D26 3.12448 0.00000 0.00024 0.00010 0.00034 3.12482 D27 -0.01055 0.00000 0.00015 -0.00013 0.00002 -0.01053 D28 -0.00342 -0.00001 0.00012 -0.00044 -0.00033 -0.00375 D29 -3.14117 0.00000 -0.00002 -0.00015 -0.00017 -3.14134 D30 3.13159 0.00000 0.00021 -0.00021 0.00000 3.13159 D31 -0.00616 0.00000 0.00007 0.00008 0.00015 -0.00600 D32 0.00387 0.00000 -0.00012 0.00020 0.00007 0.00395 D33 -3.13685 0.00000 -0.00011 0.00019 0.00009 -3.13676 D34 -3.14156 0.00000 0.00001 -0.00009 -0.00008 3.14154 D35 0.00090 0.00000 0.00003 -0.00010 -0.00007 0.00083 D36 0.00308 0.00000 0.00004 0.00003 0.00007 0.00315 D37 -3.13600 0.00001 0.00013 -0.00001 0.00012 -3.13588 D38 -3.13939 0.00000 0.00002 0.00004 0.00006 -3.13932 D39 0.00472 0.00000 0.00012 -0.00001 0.00011 0.00483 D40 -0.03458 0.00000 0.00707 0.00300 0.01008 -0.02451 D41 3.12235 0.00000 0.00685 0.00282 0.00967 3.13202 D42 3.11461 0.00000 0.00656 0.00258 0.00914 3.12376 D43 -0.01164 0.00000 0.00634 0.00240 0.00874 -0.00290 D44 -3.12633 0.00000 -0.00013 -0.00026 -0.00039 -3.12672 D45 0.02559 0.00000 0.00051 -0.00001 0.00049 0.02608 D46 -0.00030 0.00000 0.00009 -0.00007 0.00002 -0.00028 D47 -3.13156 0.00000 0.00073 0.00017 0.00091 -3.13066 D48 3.12744 0.00000 -0.00005 0.00009 0.00004 3.12748 D49 -0.01187 0.00000 0.00003 0.00008 0.00011 -0.01176 D50 0.00057 0.00000 -0.00025 -0.00009 -0.00035 0.00022 D51 -3.13874 0.00000 -0.00018 -0.00010 -0.00028 -3.13901 D52 0.00022 0.00000 0.00011 0.00017 0.00028 0.00050 D53 -3.13970 0.00000 0.00018 0.00016 0.00034 -3.13936 D54 3.13169 0.00000 -0.00052 -0.00007 -0.00059 3.13109 D55 -0.00824 0.00000 -0.00045 -0.00008 -0.00053 -0.00876 D56 -0.00041 0.00000 -0.00015 -0.00011 -0.00025 -0.00066 D57 3.14150 0.00000 -0.00013 -0.00006 -0.00018 3.14132 D58 3.13951 0.00000 -0.00022 -0.00009 -0.00032 3.13919 D59 -0.00177 0.00000 -0.00020 -0.00004 -0.00024 -0.00201 D60 0.00067 0.00000 -0.00002 -0.00005 -0.00007 0.00060 D61 3.14126 0.00000 0.00004 0.00001 0.00005 3.14131 D62 -3.14123 0.00000 -0.00004 -0.00011 -0.00014 -3.14138 D63 -0.00064 0.00000 0.00002 -0.00004 -0.00003 -0.00067 D64 -0.00076 0.00000 0.00022 0.00016 0.00037 -0.00039 D65 3.13851 0.00000 0.00014 0.00016 0.00030 3.13881 D66 -3.14135 0.00000 0.00017 0.00009 0.00026 -3.14109 D67 -0.00208 0.00000 0.00009 0.00009 0.00018 -0.00190 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.038214 0.001800 NO RMS Displacement 0.009888 0.001200 NO Predicted change in Energy=-1.032712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121330 -0.053868 0.101623 2 6 0 0.014510 0.036797 1.619552 3 6 0 1.144196 0.242624 2.396494 4 6 0 1.044573 0.363956 3.774867 5 6 0 -0.192571 0.284013 4.388147 6 6 0 -1.329707 0.086853 3.617911 7 6 0 -1.226873 -0.033898 2.244281 8 1 0 -2.114923 -0.181230 1.655742 9 1 0 -2.294926 0.028277 4.088319 10 1 0 -0.273781 0.377824 5.456288 11 1 0 1.930242 0.525819 4.362984 12 1 0 2.109460 0.321681 1.926246 13 6 0 -0.600269 -1.304640 -0.420950 14 6 0 -0.012731 -2.667736 -0.260327 15 6 0 1.221782 -2.896407 0.337780 16 6 0 1.721050 -4.184111 0.441501 17 6 0 0.990299 -5.251313 -0.052226 18 6 0 -0.242658 -5.033443 -0.650577 19 6 0 -0.740366 -3.749267 -0.753842 20 1 0 -1.690870 -3.566103 -1.216258 21 1 0 -0.810063 -5.861871 -1.034210 22 1 0 1.379015 -6.250733 0.028607 23 1 0 2.675172 -4.351389 0.907199 24 1 0 1.798468 -2.084274 0.735043 25 8 0 -1.660737 -1.150521 -0.959542 26 8 0 -0.415083 1.071767 -0.515449 27 1 0 -1.262951 0.833019 -0.875074 28 1 0 1.167791 -0.108925 -0.172937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524382 0.000000 3 C 2.529940 1.386432 0.000000 4 C 3.810470 2.411109 1.387285 0.000000 5 C 4.311263 2.787313 2.399029 1.383123 0.000000 6 C 3.806520 2.408913 2.763389 2.395544 1.387521 7 C 2.531607 1.391515 2.391987 2.767751 2.401460 8 H 2.726231 2.140871 3.369009 3.843219 3.373118 9 H 4.662487 3.380588 3.838721 3.370933 2.138971 10 H 5.386549 3.862635 3.375097 2.136686 1.075323 11 H 4.665555 3.381655 2.136622 1.075402 2.136688 12 H 2.724509 2.136361 1.076623 2.133816 3.370716 13 C 1.535649 2.518145 3.657208 4.805684 5.081087 14 C 2.642212 3.293810 4.106991 5.156728 5.509399 15 C 3.057252 3.421131 3.754709 4.740774 5.340500 16 C 4.442243 4.702781 4.873474 5.679249 6.261157 17 C 5.271831 5.631262 6.016914 6.795648 7.194159 18 C 5.049203 5.561200 6.248591 7.097424 7.325747 19 C 3.889770 4.531790 5.423227 6.372897 6.558009 20 H 4.166134 4.891935 5.966237 6.916599 6.962589 21 H 5.990869 6.520480 7.270057 8.082563 8.219194 22 H 6.323625 6.627670 6.915614 7.609233 8.011141 23 H 5.063571 5.180999 5.066246 5.754725 6.467450 24 H 2.708609 2.909263 2.933079 3.975264 4.787295 25 O 2.346163 3.296650 4.590368 5.659238 5.728104 26 O 1.391247 2.411212 3.405618 4.586763 4.971451 27 H 1.912260 2.913595 4.104397 5.212162 5.398946 28 H 1.083280 2.136425 2.593476 3.977934 4.775822 6 7 8 9 10 6 C 0.000000 7 C 1.382756 0.000000 8 H 2.130385 1.075508 0.000000 9 H 1.075343 2.131919 2.448208 0.000000 10 H 2.139924 3.375631 4.259870 2.465471 0.000000 11 H 3.372698 3.843118 4.918581 4.263219 2.464738 12 H 3.839889 3.370267 4.262805 4.915207 4.259599 13 C 4.333673 3.018422 2.805151 4.998203 6.122025 14 C 4.935880 3.832010 3.777994 5.602466 6.482535 15 C 5.115584 4.221921 4.499201 5.915028 6.257509 16 C 6.134968 5.400419 5.675572 6.868155 7.066731 17 C 6.881014 6.116470 6.185895 7.470668 7.976766 18 C 6.754190 5.860403 5.689327 7.231178 8.159446 19 C 5.845970 4.798895 4.519556 6.335062 7.471030 20 H 6.069902 4.966598 4.459324 6.436069 7.879439 21 H 7.569649 6.699814 6.419360 7.946003 9.019310 22 H 7.770796 7.095696 7.189856 8.330970 8.725206 23 H 6.563918 5.971137 6.394963 7.348665 7.194164 24 H 4.776003 3.954052 4.447909 5.697649 5.713694 25 O 4.753288 3.420463 2.825866 5.222323 6.739611 26 O 4.346407 3.081819 3.028783 5.081078 6.013581 27 H 4.555012 3.237780 2.856499 5.133015 6.424313 28 H 4.543826 3.403379 3.758391 5.492498 5.831229 11 12 13 14 15 11 H 0.000000 12 H 2.451833 0.000000 13 C 5.713150 3.936608 0.000000 14 C 5.945498 4.268654 1.492994 0.000000 15 C 5.330649 3.696930 2.535600 1.390699 0.000000 16 C 6.132311 4.759989 3.797855 2.407894 1.384994 17 C 7.331632 6.018732 4.271076 2.779252 2.398180 18 C 7.795042 6.391387 3.752944 2.408678 2.772788 19 C 7.182647 5.645972 2.471163 1.393815 2.401881 20 H 7.809240 6.279547 2.633656 2.130028 3.368541 21 H 8.800089 7.451459 4.603093 3.381883 3.847691 22 H 8.063023 6.879768 5.346354 3.854647 3.372212 23 H 6.023665 4.816230 4.666388 3.379738 2.133906 24 H 4.471232 2.702648 2.774543 2.147470 1.072355 25 O 6.635852 4.970869 1.199343 2.346649 3.611104 26 O 5.440378 3.591353 2.385483 3.769729 4.376497 27 H 6.142320 4.413843 2.283629 3.767791 4.642578 28 H 4.643147 2.340669 2.148786 2.819358 2.834396 16 17 18 19 20 16 C 0.000000 17 C 1.384443 0.000000 18 C 2.402113 1.387687 0.000000 19 C 2.770650 2.396583 1.381117 0.000000 20 H 3.843344 3.373955 2.137849 1.072770 0.000000 21 H 3.376260 2.139715 1.074903 2.132267 2.465667 22 H 2.135040 1.075395 2.138436 3.370658 4.263932 23 H 1.074806 2.137559 3.377217 3.845454 4.918137 24 H 2.121668 3.362002 3.844962 3.381517 4.263669 25 O 4.754163 4.966659 4.145296 2.764575 2.429372 26 O 5.753526 6.493921 6.109138 4.837872 4.860926 27 H 5.984081 6.540131 5.958756 4.613582 4.433035 28 H 4.158217 5.146865 5.144743 4.150976 4.605708 21 22 23 24 25 21 H 0.000000 22 H 2.464317 0.000000 23 H 4.265852 2.461596 0.000000 24 H 4.919850 4.246689 2.436813 0.000000 25 O 4.788114 6.019027 5.703541 3.963535 0.000000 26 O 6.964227 7.558689 6.401892 4.052669 2.586008 27 H 6.712078 7.614208 6.750067 4.524971 2.024797 28 H 6.144110 6.148742 4.630053 2.263666 3.115163 26 27 28 26 O 0.000000 27 H 0.951425 0.000000 28 H 2.004205 2.699771 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 0.662615 1.205717 -0.927784 2 6 0 1.624979 0.200467 -0.305633 3 6 0 2.155055 -0.832636 -1.063202 4 6 0 3.060768 -1.725768 -0.509526 5 6 0 3.447576 -1.588323 0.811276 6 6 0 2.928994 -0.552266 1.574738 7 6 0 2.026255 0.336088 1.019847 8 1 0 1.634182 1.138910 1.618573 9 1 0 3.229176 -0.437384 2.600923 10 1 0 4.149576 -2.278526 1.243865 11 1 0 3.464564 -2.520243 -1.111398 12 1 0 1.871569 -0.938004 -2.096474 13 6 0 -0.598802 1.357200 -0.065174 14 6 0 -1.656403 0.303715 -0.039060 15 6 0 -1.590503 -0.856930 -0.802344 16 6 0 -2.613142 -1.789344 -0.747371 17 6 0 -3.708271 -1.567692 0.070091 18 6 0 -3.783191 -0.412740 0.835694 19 6 0 -2.763269 0.516898 0.780770 20 1 0 -2.809358 1.415259 1.365285 21 1 0 -4.633503 -0.240335 1.470252 22 1 0 -4.501870 -2.292216 0.111828 23 1 0 -2.552549 -2.684414 -1.339304 24 1 0 -0.746217 -1.051558 -1.434203 25 8 0 -0.704113 2.352276 0.596006 26 8 0 1.258919 2.452897 -1.084415 27 1 0 0.922405 3.026377 -0.403908 28 1 0 0.377614 0.854434 -1.912095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8590944 0.3670575 0.3077093 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.4613441424 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870198986 A.U. after 10 cycles Convg = 0.5525D-08 -V/T = 2.0012 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 0.000034324 -0.000035674 0.000209566 2 6 -0.000150189 0.000041955 -0.000053449 3 6 0.000070822 0.000061116 0.000101001 4 6 0.000061021 -0.000010984 -0.000089819 5 6 -0.000111498 -0.000002150 0.000003418 6 6 0.000049576 0.000015564 0.000108864 7 6 0.000093890 -0.000015748 -0.000095432 8 1 -0.000001395 0.000002803 0.000011989 9 1 0.000004984 -0.000003788 -0.000012311 10 1 0.000002870 -0.000000561 -0.000012379 11 1 -0.000009237 -0.000000371 -0.000005336 12 1 -0.000017251 -0.000000397 0.000000204 13 6 -0.000015862 0.000080623 -0.000104183 14 6 -0.000021713 -0.000053186 -0.000024569 15 6 0.000080770 -0.000100244 0.000020190 16 6 0.000006188 0.000072363 0.000008462 17 6 -0.000052807 -0.000039467 -0.000029180 18 6 0.000047725 -0.000037555 0.000020704 19 6 0.000014165 0.000020049 0.000016742 20 1 0.000004803 -0.000005127 0.000000539 21 1 -0.000008589 0.000020754 -0.000003195 22 1 -0.000000248 0.000013857 0.000002788 23 1 -0.000009239 0.000006354 -0.000004924 24 1 -0.000019866 -0.000017836 -0.000023707 25 8 0.000003131 0.000021854 0.000001810 26 8 -0.000018078 0.000006657 -0.000013435 27 1 -0.000041299 0.000008142 -0.000026471 28 1 0.000003003 -0.000049002 -0.000007886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209566 RMS 0.000050321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194376 RMS 0.000036705 Search for a local minimum. Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 DE= -1.63D-06 DEPred=-1.03D-06 R= 1.58D+00 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.4270D+00 9.0065D-02 Trust test= 1.58D+00 RLast= 3.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00113 0.00255 0.00469 0.01299 0.01589 Eigenvalues --- 0.02075 0.02085 0.02098 0.02112 0.02121 Eigenvalues --- 0.02124 0.02128 0.02132 0.02133 0.02135 Eigenvalues --- 0.02139 0.02145 0.02149 0.02156 0.02161 Eigenvalues --- 0.02223 0.02298 0.04229 0.06655 0.07209 Eigenvalues --- 0.08649 0.15801 0.15953 0.15992 0.16000 Eigenvalues --- 0.16000 0.16004 0.16010 0.16015 0.16024 Eigenvalues --- 0.16090 0.16771 0.19766 0.21962 0.21990 Eigenvalues --- 0.22018 0.22084 0.22412 0.23494 0.23891 Eigenvalues --- 0.24153 0.24906 0.26977 0.31938 0.32194 Eigenvalues --- 0.33075 0.33237 0.33255 0.33294 0.33346 Eigenvalues --- 0.33386 0.33394 0.33422 0.33586 0.35637 Eigenvalues --- 0.38432 0.39130 0.41700 0.41809 0.41837 Eigenvalues --- 0.42083 0.44926 0.45253 0.45664 0.45909 Eigenvalues --- 0.46201 0.46281 0.46319 0.46855 0.48891 Eigenvalues --- 0.59752 0.70125 0.98538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.99630650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90725 -1.00305 -0.39012 0.68793 -0.20201 Iteration 1 RMS(Cart)= 0.00563885 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88067 -0.00004 -0.00025 0.00003 -0.00022 2.88044 R2 2.90196 0.00004 -0.00013 0.00010 -0.00002 2.90193 R3 2.62908 0.00005 0.00001 0.00025 0.00026 2.62934 R4 2.04710 0.00001 -0.00003 0.00003 0.00000 2.04711 R5 2.61998 0.00007 0.00018 0.00010 0.00028 2.62026 R6 2.62958 -0.00009 -0.00019 -0.00009 -0.00027 2.62931 R7 2.62159 -0.00007 -0.00015 -0.00006 -0.00022 2.62137 R8 2.03452 -0.00002 -0.00006 0.00001 -0.00006 2.03447 R9 2.61372 0.00006 0.00010 0.00009 0.00019 2.61392 R10 2.03222 -0.00001 -0.00005 0.00001 -0.00003 2.03218 R11 2.62204 -0.00007 -0.00012 -0.00012 -0.00024 2.62179 R12 2.03207 -0.00001 -0.00005 0.00001 -0.00004 2.03203 R13 2.61303 0.00006 0.00014 0.00009 0.00022 2.61325 R14 2.03210 -0.00001 -0.00006 0.00003 -0.00003 2.03207 R15 2.03242 -0.00001 0.00000 -0.00001 0.00000 2.03241 R16 2.82135 0.00012 0.00011 0.00003 0.00015 2.82150 R17 2.26643 0.00000 -0.00003 0.00000 -0.00003 2.26640 R18 2.62804 0.00005 0.00020 -0.00002 0.00018 2.62822 R19 2.63393 -0.00002 -0.00012 0.00000 -0.00012 2.63380 R20 2.61726 -0.00005 -0.00017 -0.00004 -0.00021 2.61705 R21 2.02646 -0.00003 0.00002 -0.00001 0.00002 2.02647 R22 2.61622 0.00003 0.00012 0.00005 0.00017 2.61638 R23 2.03109 -0.00001 -0.00004 0.00000 -0.00004 2.03105 R24 2.62235 -0.00004 -0.00014 -0.00002 -0.00017 2.62218 R25 2.03220 -0.00001 -0.00005 0.00001 -0.00004 2.03216 R26 2.60993 0.00001 0.00013 -0.00004 0.00009 2.61002 R27 2.03127 -0.00001 -0.00005 0.00002 -0.00003 2.03124 R28 2.02724 -0.00001 -0.00006 0.00005 -0.00001 2.02723 R29 1.79793 0.00004 0.00002 0.00005 0.00007 1.79801 A1 1.93304 0.00019 0.00094 0.00012 0.00106 1.93410 A2 1.94606 -0.00006 -0.00014 0.00012 -0.00002 1.94605 A3 1.89979 -0.00002 -0.00002 -0.00013 -0.00015 1.89964 A4 1.90380 -0.00012 -0.00004 -0.00011 -0.00014 1.90366 A5 1.90317 -0.00005 -0.00068 -0.00001 -0.00068 1.90248 A6 1.87671 0.00005 -0.00012 -0.00001 -0.00012 1.87659 A7 2.10569 -0.00003 -0.00064 -0.00007 -0.00070 2.10499 A8 2.10197 0.00004 0.00060 0.00010 0.00070 2.10268 A9 2.07471 -0.00001 0.00002 -0.00005 -0.00003 2.07468 A10 2.10745 0.00000 0.00000 0.00001 0.00001 2.10746 A11 2.09055 -0.00001 -0.00013 -0.00004 -0.00017 2.09039 A12 2.08511 0.00001 0.00012 0.00003 0.00016 2.08526 A13 2.09408 0.00000 -0.00001 0.00002 0.00000 2.09409 A14 2.09138 0.00000 -0.00001 0.00004 0.00003 2.09141 A15 2.09770 0.00000 0.00003 -0.00006 -0.00003 2.09767 A16 2.08877 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A17 2.09780 0.00000 0.00002 -0.00001 0.00001 2.09781 A18 2.09660 0.00001 -0.00002 0.00004 0.00002 2.09662 A19 2.09776 0.00000 0.00003 0.00001 0.00004 2.09780 A20 2.09500 0.00001 0.00003 0.00003 0.00006 2.09505 A21 2.09043 -0.00001 -0.00005 -0.00004 -0.00009 2.09033 A22 2.10354 0.00001 -0.00003 0.00004 0.00000 2.10355 A23 2.09197 0.00001 0.00015 0.00004 0.00019 2.09216 A24 2.08767 -0.00001 -0.00011 -0.00008 -0.00019 2.08748 A25 2.12010 0.00014 -0.00037 0.00019 -0.00017 2.11993 A26 2.05290 -0.00009 0.00008 0.00007 0.00015 2.05304 A27 2.11017 -0.00004 0.00028 -0.00026 0.00003 2.11020 A28 2.14805 0.00008 -0.00004 0.00003 -0.00001 2.14804 A29 2.05432 -0.00003 0.00019 -0.00011 0.00009 2.05441 A30 2.08072 -0.00005 -0.00015 0.00007 -0.00007 2.08064 A31 2.10028 0.00002 0.00009 -0.00007 0.00002 2.10029 A32 2.10851 -0.00002 -0.00021 0.00004 -0.00016 2.10835 A33 2.07434 0.00000 0.00011 0.00003 0.00014 2.07449 A34 2.09407 0.00001 0.00002 0.00001 0.00003 2.09411 A35 2.09112 -0.00001 -0.00001 -0.00003 -0.00004 2.09108 A36 2.09799 0.00000 -0.00001 0.00002 0.00001 2.09800 A37 2.09638 -0.00001 -0.00006 0.00003 -0.00003 2.09635 A38 2.09301 0.00000 -0.00005 0.00001 -0.00005 2.09296 A39 2.09380 0.00001 0.00012 -0.00004 0.00008 2.09388 A40 2.09256 0.00000 0.00004 -0.00004 -0.00001 2.09255 A41 2.09659 0.00002 0.00015 0.00003 0.00018 2.09676 A42 2.09404 -0.00002 -0.00018 0.00001 -0.00017 2.09387 A43 2.10236 0.00003 0.00007 -0.00001 0.00006 2.10243 A44 2.07452 -0.00001 0.00000 0.00003 0.00004 2.07455 A45 2.10631 -0.00002 -0.00007 -0.00003 -0.00010 2.10620 A46 1.88412 0.00004 -0.00020 0.00048 0.00028 1.88440 D1 2.26365 0.00006 0.00590 0.00146 0.00736 2.27101 D2 -0.92178 0.00005 0.00545 0.00107 0.00652 -0.91526 D3 -1.89603 0.00001 0.00641 0.00150 0.00791 -1.88812 D4 1.20173 0.00000 0.00596 0.00110 0.00706 1.20880 D5 0.17147 0.00001 0.00617 0.00148 0.00765 0.17912 D6 -3.01396 0.00000 0.00572 0.00109 0.00680 -3.00715 D7 -1.30400 -0.00005 0.00005 -0.00075 -0.00070 -1.30470 D8 1.83113 -0.00004 0.00012 -0.00057 -0.00045 1.83068 D9 2.83103 -0.00002 -0.00037 -0.00092 -0.00129 2.82974 D10 -0.31703 -0.00002 -0.00030 -0.00074 -0.00103 -0.31806 D11 0.78616 0.00001 0.00017 -0.00084 -0.00067 0.78549 D12 -2.36189 0.00002 0.00025 -0.00067 -0.00042 -2.36231 D13 -1.81720 -0.00005 0.00052 0.00119 0.00170 -1.81550 D14 0.32317 0.00007 0.00159 0.00135 0.00293 0.32610 D15 2.38472 -0.00002 0.00070 0.00128 0.00197 2.38670 D16 3.10895 0.00000 -0.00079 -0.00005 -0.00084 3.10811 D17 -0.01940 0.00000 -0.00075 -0.00032 -0.00107 -0.02046 D18 0.01051 0.00000 -0.00036 0.00033 -0.00003 0.01048 D19 -3.11783 0.00000 -0.00032 0.00007 -0.00025 -3.11809 D20 -3.10883 0.00001 0.00060 0.00032 0.00092 -3.10791 D21 0.03020 0.00001 0.00062 0.00015 0.00077 0.03097 D22 -0.01030 0.00000 0.00014 -0.00006 0.00007 -0.01022 D23 3.12873 0.00000 0.00016 -0.00024 -0.00008 3.12865 D24 -0.00356 0.00000 0.00047 -0.00060 -0.00014 -0.00370 D25 -3.13892 0.00000 0.00012 -0.00017 -0.00005 -3.13897 D26 3.12482 0.00000 0.00042 -0.00034 0.00008 3.12491 D27 -0.01053 0.00000 0.00008 0.00010 0.00017 -0.01036 D28 -0.00375 0.00000 -0.00034 0.00060 0.00026 -0.00349 D29 -3.14134 0.00000 -0.00020 0.00024 0.00004 -3.14130 D30 3.13159 0.00000 0.00001 0.00016 0.00017 3.13176 D31 -0.00600 0.00000 0.00015 -0.00020 -0.00005 -0.00605 D32 0.00395 0.00000 0.00012 -0.00033 -0.00022 0.00373 D33 -3.13676 0.00000 0.00002 -0.00022 -0.00020 -3.13696 D34 3.14154 0.00000 -0.00002 0.00003 0.00000 3.14154 D35 0.00083 0.00000 -0.00012 0.00014 0.00002 0.00085 D36 0.00315 0.00000 -0.00002 0.00007 0.00005 0.00320 D37 -3.13588 0.00000 -0.00004 0.00024 0.00020 -3.13568 D38 -3.13932 0.00000 0.00008 -0.00005 0.00003 -3.13929 D39 0.00483 0.00000 0.00006 0.00013 0.00019 0.00502 D40 -0.02451 -0.00002 0.00150 0.00129 0.00279 -0.02172 D41 3.13202 -0.00001 0.00128 0.00125 0.00253 3.13455 D42 3.12376 -0.00002 0.00143 0.00110 0.00253 3.12628 D43 -0.00290 -0.00002 0.00120 0.00107 0.00227 -0.00063 D44 -3.12672 0.00000 -0.00017 -0.00003 -0.00020 -3.12692 D45 0.02608 0.00000 0.00009 -0.00011 -0.00002 0.02606 D46 -0.00028 0.00000 0.00006 0.00001 0.00007 -0.00021 D47 -3.13066 -0.00001 0.00032 -0.00008 0.00024 -3.13041 D48 3.12748 0.00000 0.00011 0.00003 0.00014 3.12762 D49 -0.01176 0.00000 0.00015 0.00001 0.00017 -0.01159 D50 0.00022 0.00000 -0.00011 0.00000 -0.00011 0.00011 D51 -3.13901 0.00000 -0.00006 -0.00002 -0.00008 -3.13910 D52 0.00050 0.00000 0.00004 -0.00006 -0.00001 0.00048 D53 -3.13936 0.00000 0.00006 -0.00003 0.00004 -3.13932 D54 3.13109 0.00000 -0.00022 0.00003 -0.00019 3.13090 D55 -0.00876 0.00000 -0.00020 0.00006 -0.00014 -0.00890 D56 -0.00066 0.00000 -0.00010 0.00010 0.00000 -0.00066 D57 3.14132 0.00000 0.00002 -0.00004 -0.00003 3.14129 D58 3.13919 0.00000 -0.00012 0.00007 -0.00005 3.13914 D59 -0.00201 0.00000 0.00000 -0.00008 -0.00008 -0.00209 D60 0.00060 0.00000 0.00005 -0.00009 -0.00004 0.00056 D61 3.14131 0.00000 0.00008 -0.00012 -0.00004 3.14127 D62 -3.14138 0.00000 -0.00007 0.00005 -0.00002 -3.14139 D63 -0.00067 0.00000 -0.00004 0.00003 -0.00001 -0.00068 D64 -0.00039 0.00000 0.00005 0.00004 0.00010 -0.00029 D65 3.13881 0.00000 0.00001 0.00006 0.00007 3.13888 D66 -3.14109 0.00000 0.00002 0.00007 0.00009 -3.14100 D67 -0.00190 0.00000 -0.00002 0.00009 0.00007 -0.00184 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.028676 0.001800 NO RMS Displacement 0.005639 0.001200 NO Predicted change in Energy=-3.935515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122471 -0.055277 0.102782 2 6 0 0.015251 0.036301 1.620511 3 6 0 1.144402 0.249880 2.396403 4 6 0 1.045037 0.373155 3.774506 5 6 0 -0.191336 0.287573 4.388809 6 6 0 -1.327730 0.082527 3.619768 7 6 0 -1.225151 -0.040218 2.246177 8 1 0 -2.112889 -0.193504 1.658692 9 1 0 -2.292305 0.019344 4.090864 10 1 0 -0.272357 0.382913 5.456808 11 1 0 1.930158 0.540994 4.361741 12 1 0 2.108822 0.333244 1.925237 13 6 0 -0.600051 -1.305033 -0.420907 14 6 0 -0.013531 -2.668727 -0.260927 15 6 0 1.219233 -2.898960 0.340396 16 6 0 1.717534 -4.186967 0.443560 17 6 0 0.987656 -5.253147 -0.053899 18 6 0 -0.243405 -5.033768 -0.655391 19 6 0 -0.740221 -3.749149 -0.758065 20 1 0 -1.689349 -3.564918 -1.222865 21 1 0 -0.810231 -5.861194 -1.041988 22 1 0 1.375724 -6.252826 0.026529 23 1 0 2.670207 -4.355389 0.911759 24 1 0 1.794995 -2.087634 0.740659 25 8 0 -1.660080 -1.149749 -0.959994 26 8 0 -0.411786 1.071122 -0.515075 27 1 0 -1.260680 0.834347 -0.873682 28 1 0 1.168990 -0.112039 -0.171217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524265 0.000000 3 C 2.529459 1.386581 0.000000 4 C 3.810019 2.411147 1.387169 0.000000 5 C 4.311154 2.787345 2.399021 1.383225 0.000000 6 C 3.806740 2.408893 2.763344 2.395503 1.387393 7 C 2.531888 1.391370 2.391968 2.767748 2.401477 8 H 2.727050 2.140852 3.369088 3.843212 3.373032 9 H 4.662779 3.380495 3.838659 3.370923 2.138875 10 H 5.386417 3.862646 3.375053 2.136764 1.075302 11 H 4.664976 3.381705 2.136519 1.075385 2.136748 12 H 2.723579 2.136370 1.076593 2.133783 3.370757 13 C 1.535636 2.518960 3.660343 4.808755 5.082992 14 C 2.642140 3.295120 4.113451 5.163171 5.512837 15 C 3.057103 3.421115 3.761378 4.746599 5.341662 16 C 4.441983 4.703081 4.881361 5.687017 6.263408 17 C 5.271711 5.632715 6.025932 6.805531 7.199115 18 C 5.049164 5.563473 6.257507 7.107664 7.332349 19 C 3.889728 4.534093 5.430903 6.381595 6.564047 20 H 4.166247 4.894816 5.973436 6.925245 6.969693 21 H 5.990751 6.523095 7.279310 8.093686 8.227024 22 H 6.323454 6.629086 6.924955 7.619732 8.016358 23 H 5.063237 5.180547 5.073535 5.761566 6.468030 24 H 2.708265 2.907357 2.937470 3.977707 4.784989 25 O 2.346241 3.297340 4.592328 5.661483 5.729991 26 O 1.391385 2.411212 3.401891 4.583666 4.970978 27 H 1.912595 2.913052 4.101156 5.209096 5.397802 28 H 1.083281 2.136213 2.593118 3.977375 4.775355 6 7 8 9 10 6 C 0.000000 7 C 1.382874 0.000000 8 H 2.130373 1.075506 0.000000 9 H 1.075327 2.131956 2.448052 0.000000 10 H 2.139804 3.375649 4.259754 2.465395 0.000000 11 H 3.372617 3.843097 4.918556 4.263177 2.464798 12 H 3.839816 3.370142 4.262788 4.915119 4.259633 13 C 4.333808 3.017258 2.801590 4.997377 6.124057 14 C 4.935212 3.829185 3.770805 5.599699 6.486292 15 C 5.111807 4.216566 4.490038 5.908757 6.258850 16 C 6.131110 5.394845 5.665371 6.861099 7.069379 17 C 6.879408 6.112405 6.176272 7.465679 7.982524 18 C 6.754941 5.858197 5.681382 7.229030 8.167022 19 C 5.847421 4.797583 4.513041 6.334242 7.477799 20 H 6.073361 4.967217 4.455242 6.437873 7.887412 21 H 7.571499 6.698355 6.411965 7.945026 9.028429 22 H 7.768960 7.091396 7.179816 8.325466 8.731388 23 H 6.558348 5.964495 6.384137 7.339723 7.194975 24 H 4.769725 3.947123 4.438702 5.689398 5.711357 25 O 4.754280 3.420490 2.824350 5.222801 6.741674 26 O 4.348931 3.085636 3.036164 5.085003 6.013024 27 H 4.556404 3.240315 2.862805 5.135679 6.423058 28 H 4.543461 3.403067 3.758448 5.492100 5.830705 11 12 13 14 15 11 H 0.000000 12 H 2.451863 0.000000 13 C 5.716948 3.940347 0.000000 14 C 5.953931 4.277327 1.493072 0.000000 15 C 5.339468 3.708131 2.535741 1.390792 0.000000 16 C 6.144181 4.772921 3.797900 2.407890 1.384885 17 C 7.345628 6.031728 4.271196 2.779291 2.398185 18 C 7.808582 6.402923 3.753085 2.408705 2.772779 19 C 7.193655 5.655360 2.471241 1.393749 2.401853 20 H 7.819665 6.287473 2.633778 2.129989 3.368551 21 H 8.814648 7.462999 4.603099 3.381809 3.847666 22 H 8.078209 6.893391 5.346452 3.854663 3.372153 23 H 6.035281 4.829655 4.666397 3.379714 2.133768 24 H 4.476627 2.713367 2.774518 2.147466 1.072363 25 O 6.638469 4.972770 1.199328 2.346724 3.611260 26 O 5.435905 3.585115 2.385461 3.769572 4.376484 27 H 6.138172 4.408922 2.284377 3.768604 4.643440 28 H 4.642579 2.340231 2.148275 2.818343 2.833937 16 17 18 19 20 16 C 0.000000 17 C 1.384531 0.000000 18 C 2.402092 1.387599 0.000000 19 C 2.770586 2.396543 1.381164 0.000000 20 H 3.843276 3.373864 2.137827 1.072765 0.000000 21 H 3.376312 2.139729 1.074887 2.132193 2.465451 22 H 2.135070 1.075372 2.138386 3.370639 4.263861 23 H 1.074785 2.137625 3.377172 3.845369 4.918048 24 H 2.121666 3.362081 3.844962 3.381439 4.263619 25 O 4.754254 4.966829 4.145522 2.764742 2.429609 26 O 5.753302 6.493651 6.108824 4.837554 4.860659 27 H 5.984853 6.540997 5.959637 4.614399 4.433871 28 H 4.157389 5.145642 5.143218 4.149463 4.604176 21 22 23 24 25 21 H 0.000000 22 H 2.464448 0.000000 23 H 4.265914 2.461622 0.000000 24 H 4.919836 4.246716 2.436798 0.000000 25 O 4.788181 6.019197 5.703593 3.963507 0.000000 26 O 6.963720 7.558356 6.401684 4.052714 2.586205 27 H 6.712786 7.615053 6.750780 4.525618 2.025736 28 H 6.142339 6.147447 4.629526 2.264150 3.114907 26 27 28 26 O 0.000000 27 H 0.951463 0.000000 28 H 2.004236 2.700444 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 0.661803 1.205344 -0.925851 2 6 0 1.625217 0.201058 -0.304058 3 6 0 2.162580 -0.826031 -1.064937 4 6 0 3.070043 -1.717968 -0.512490 5 6 0 3.451590 -1.585427 0.810448 6 6 0 2.925674 -0.555653 1.577155 7 6 0 2.021015 0.331652 1.023421 8 1 0 1.623473 1.129719 1.624889 9 1 0 3.221513 -0.444635 2.605008 10 1 0 4.155001 -2.274741 1.242113 11 1 0 3.479437 -2.507669 -1.116825 12 1 0 1.883073 -0.927388 -2.099662 13 6 0 -0.600224 1.356476 -0.064093 14 6 0 -1.657667 0.302694 -0.039180 15 6 0 -1.589341 -0.859240 -0.800458 16 6 0 -2.611671 -1.791898 -0.746637 17 6 0 -3.709086 -1.569396 0.067672 18 6 0 -3.786439 -0.413319 0.831172 19 6 0 -2.766685 0.516640 0.777425 20 1 0 -2.814701 1.415856 1.360460 21 1 0 -4.638387 -0.240057 1.463271 22 1 0 -4.502455 -2.294191 0.108443 23 1 0 -2.549136 -2.687886 -1.336941 24 1 0 -0.743195 -1.054495 -1.429643 25 8 0 -0.706366 2.351411 0.597137 26 8 0 1.257101 2.453092 -1.083016 27 1 0 0.921766 3.026217 -0.401576 28 1 0 0.376880 0.853653 -1.910041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8598953 0.3666476 0.3075067 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3707127618 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -686.870199794 A.U. after 11 cycles Convg = 0.9611D-08 -V/T = 2.0012 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 -0.000015943 -0.000023149 0.000034358 2 6 -0.000053359 0.000040427 -0.000027075 3 6 0.000021134 0.000006053 0.000057212 4 6 0.000032975 0.000010745 -0.000055709 5 6 -0.000055196 -0.000021544 -0.000002924 6 6 0.000018968 0.000011626 0.000049114 7 6 0.000027352 0.000000291 -0.000040233 8 1 -0.000003599 -0.000004119 0.000001442 9 1 -0.000005025 -0.000001120 -0.000003886 10 1 0.000004653 0.000001677 0.000002935 11 1 0.000002104 0.000000164 0.000003092 12 1 0.000002720 0.000002782 -0.000000973 13 6 -0.000017321 0.000033320 -0.000021410 14 6 0.000009866 -0.000037030 0.000001394 15 6 0.000005130 -0.000005838 -0.000007129 16 6 -0.000001126 -0.000007439 0.000003644 17 6 0.000006679 0.000000733 -0.000003270 18 6 0.000005417 -0.000003385 0.000003073 19 6 -0.000004172 0.000011612 0.000003565 20 1 -0.000001618 0.000002114 -0.000001689 21 1 -0.000001353 -0.000001627 -0.000000537 22 1 0.000002495 -0.000003856 0.000002794 23 1 0.000003551 -0.000003567 0.000001807 24 1 -0.000003805 -0.000012863 -0.000008543 25 8 0.000004984 0.000016769 -0.000002912 26 8 0.000000422 -0.000001438 0.000007384 27 1 0.000014159 -0.000019735 0.000013266 28 1 -0.000000091 0.000008398 -0.000008791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057212 RMS 0.000018765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073872 RMS 0.000015912 Search for a local minimum. Step number 16 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 DE= -8.08D-07 DEPred=-3.94D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.92D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00121 0.00255 0.00419 0.01256 0.01594 Eigenvalues --- 0.02073 0.02090 0.02099 0.02112 0.02118 Eigenvalues --- 0.02125 0.02128 0.02133 0.02133 0.02135 Eigenvalues --- 0.02139 0.02145 0.02149 0.02156 0.02171 Eigenvalues --- 0.02229 0.02297 0.04193 0.06641 0.07306 Eigenvalues --- 0.08590 0.15741 0.15810 0.15963 0.15997 Eigenvalues --- 0.16000 0.16001 0.16011 0.16015 0.16029 Eigenvalues --- 0.16095 0.17017 0.19260 0.21540 0.21985 Eigenvalues --- 0.22023 0.22036 0.22093 0.23267 0.23896 Eigenvalues --- 0.24202 0.24785 0.26887 0.31555 0.32163 Eigenvalues --- 0.33074 0.33237 0.33255 0.33288 0.33345 Eigenvalues --- 0.33368 0.33386 0.33414 0.33497 0.35887 Eigenvalues --- 0.38373 0.39270 0.41700 0.41826 0.41849 Eigenvalues --- 0.42141 0.43549 0.45107 0.45552 0.45906 Eigenvalues --- 0.46155 0.46257 0.46423 0.47030 0.49266 Eigenvalues --- 0.56162 0.60220 0.98697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.93459263D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10857 0.11602 -0.42734 0.18788 0.01486 Iteration 1 RMS(Cart)= 0.00111745 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88044 -0.00001 -0.00008 -0.00002 -0.00010 2.88034 R2 2.90193 0.00001 0.00005 -0.00003 0.00002 2.90195 R3 2.62934 -0.00003 0.00001 -0.00003 -0.00002 2.62932 R4 2.04711 0.00000 -0.00001 0.00001 0.00000 2.04711 R5 2.62026 0.00003 0.00009 0.00003 0.00012 2.62038 R6 2.62931 -0.00002 -0.00008 -0.00001 -0.00009 2.62922 R7 2.62137 -0.00004 -0.00007 -0.00006 -0.00012 2.62125 R8 2.03447 0.00000 -0.00001 0.00001 0.00000 2.03447 R9 2.61392 0.00004 0.00006 0.00006 0.00012 2.61404 R10 2.03218 0.00000 0.00000 0.00000 0.00000 2.03218 R11 2.62179 -0.00002 -0.00007 -0.00004 -0.00010 2.62169 R12 2.03203 0.00000 0.00000 0.00000 0.00000 2.03203 R13 2.61325 0.00003 0.00008 0.00003 0.00010 2.61336 R14 2.03207 0.00000 0.00000 0.00001 0.00000 2.03208 R15 2.03241 0.00000 0.00000 0.00001 0.00001 2.03242 R16 2.82150 0.00006 0.00006 0.00006 0.00012 2.82162 R17 2.26640 0.00000 -0.00001 0.00000 -0.00001 2.26639 R18 2.62822 0.00001 0.00006 -0.00003 0.00003 2.62825 R19 2.63380 0.00000 -0.00004 0.00001 -0.00004 2.63377 R20 2.61705 0.00001 -0.00005 0.00004 -0.00001 2.61704 R21 2.02647 -0.00001 0.00000 0.00000 0.00000 2.02647 R22 2.61638 -0.00001 0.00005 -0.00003 0.00002 2.61640 R23 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 R24 2.62218 0.00000 -0.00005 0.00002 -0.00002 2.62216 R25 2.03216 0.00000 -0.00001 0.00001 0.00001 2.03216 R26 2.61002 0.00001 0.00004 0.00001 0.00005 2.61007 R27 2.03124 0.00000 0.00000 0.00000 0.00000 2.03124 R28 2.02723 0.00000 0.00001 -0.00001 0.00000 2.02723 R29 1.79801 -0.00001 0.00000 -0.00002 -0.00002 1.79799 A1 1.93410 0.00006 0.00031 -0.00003 0.00029 1.93438 A2 1.94605 -0.00003 -0.00003 -0.00008 -0.00011 1.94594 A3 1.89964 0.00000 0.00001 0.00004 0.00004 1.89969 A4 1.90366 -0.00004 -0.00005 -0.00005 -0.00010 1.90355 A5 1.90248 0.00000 -0.00012 0.00010 -0.00002 1.90246 A6 1.87659 0.00001 -0.00013 0.00003 -0.00010 1.87648 A7 2.10499 0.00000 -0.00013 -0.00001 -0.00013 2.10485 A8 2.10268 0.00000 0.00013 0.00000 0.00013 2.10281 A9 2.07468 0.00000 -0.00001 0.00002 0.00000 2.07468 A10 2.10746 0.00000 0.00001 -0.00002 -0.00001 2.10745 A11 2.09039 0.00000 -0.00004 0.00001 -0.00003 2.09036 A12 2.08526 0.00000 0.00003 0.00001 0.00004 2.08530 A13 2.09409 0.00000 0.00000 0.00001 0.00001 2.09409 A14 2.09141 0.00000 0.00001 0.00001 0.00002 2.09143 A15 2.09767 0.00000 -0.00001 -0.00001 -0.00002 2.09765 A16 2.08874 0.00000 -0.00001 0.00002 0.00001 2.08875 A17 2.09781 -0.00001 -0.00001 -0.00003 -0.00004 2.09777 A18 2.09662 0.00000 0.00002 0.00001 0.00003 2.09666 A19 2.09780 0.00000 0.00001 -0.00003 -0.00002 2.09778 A20 2.09505 0.00001 0.00002 0.00004 0.00006 2.09511 A21 2.09033 0.00000 -0.00003 -0.00001 -0.00004 2.09029 A22 2.10355 0.00000 0.00000 0.00001 0.00001 2.10356 A23 2.09216 0.00000 0.00003 0.00002 0.00005 2.09221 A24 2.08748 0.00000 -0.00004 -0.00003 -0.00006 2.08741 A25 2.11993 0.00007 0.00002 0.00002 0.00004 2.11997 A26 2.05304 -0.00006 0.00001 -0.00006 -0.00004 2.05300 A27 2.11020 -0.00002 -0.00003 0.00004 0.00000 2.11020 A28 2.14804 0.00004 0.00005 -0.00003 0.00002 2.14806 A29 2.05441 -0.00002 0.00000 0.00001 0.00001 2.05442 A30 2.08064 -0.00002 -0.00005 0.00002 -0.00003 2.08061 A31 2.10029 0.00001 0.00003 0.00000 0.00003 2.10032 A32 2.10835 0.00000 -0.00004 0.00000 -0.00004 2.10832 A33 2.07449 -0.00001 0.00001 0.00000 0.00001 2.07449 A34 2.09411 0.00000 0.00001 -0.00001 0.00000 2.09410 A35 2.09108 0.00000 -0.00001 0.00003 0.00002 2.09110 A36 2.09800 0.00000 0.00000 -0.00002 -0.00002 2.09798 A37 2.09635 -0.00001 -0.00002 0.00000 -0.00002 2.09633 A38 2.09296 0.00000 -0.00002 0.00000 -0.00001 2.09294 A39 2.09388 0.00000 0.00004 0.00000 0.00003 2.09391 A40 2.09255 0.00001 0.00001 0.00001 0.00002 2.09257 A41 2.09676 0.00000 0.00006 -0.00004 0.00001 2.09678 A42 2.09387 0.00000 -0.00006 0.00003 -0.00003 2.09384 A43 2.10243 0.00000 0.00003 -0.00002 0.00000 2.10243 A44 2.07455 0.00000 0.00001 -0.00001 0.00001 2.07456 A45 2.10620 0.00000 -0.00004 0.00003 -0.00001 2.10620 A46 1.88440 -0.00004 -0.00009 -0.00014 -0.00023 1.88417 D1 2.27101 0.00003 0.00113 0.00028 0.00141 2.27242 D2 -0.91526 0.00003 0.00095 0.00059 0.00154 -0.91372 D3 -1.88812 0.00000 0.00127 0.00014 0.00140 -1.88672 D4 1.20880 0.00000 0.00108 0.00045 0.00153 1.21033 D5 0.17912 -0.00001 0.00109 0.00015 0.00124 0.18035 D6 -3.00715 -0.00001 0.00091 0.00046 0.00137 -3.00578 D7 -1.30470 -0.00003 0.00042 -0.00047 -0.00004 -1.30475 D8 1.83068 -0.00002 0.00035 -0.00042 -0.00008 1.83061 D9 2.82974 0.00000 0.00029 -0.00031 -0.00002 2.82972 D10 -0.31806 0.00000 0.00021 -0.00026 -0.00006 -0.31811 D11 0.78549 0.00001 0.00055 -0.00038 0.00017 0.78566 D12 -2.36231 0.00001 0.00047 -0.00033 0.00014 -2.36217 D13 -1.81550 -0.00001 -0.00012 0.00045 0.00033 -1.81517 D14 0.32610 0.00002 0.00022 0.00032 0.00054 0.32664 D15 2.38670 0.00000 -0.00003 0.00043 0.00040 2.38710 D16 3.10811 0.00000 -0.00022 0.00025 0.00003 3.10813 D17 -0.02046 0.00000 -0.00015 0.00016 0.00001 -0.02045 D18 0.01048 0.00000 -0.00004 -0.00006 -0.00011 0.01038 D19 -3.11809 0.00000 0.00003 -0.00015 -0.00012 -3.11821 D20 -3.10791 0.00000 0.00017 -0.00027 -0.00010 -3.10801 D21 0.03097 0.00000 0.00013 -0.00010 0.00003 0.03099 D22 -0.01022 0.00000 -0.00001 0.00004 0.00003 -0.01020 D23 3.12865 0.00000 -0.00006 0.00021 0.00016 3.12880 D24 -0.00370 0.00000 0.00008 0.00010 0.00019 -0.00352 D25 -3.13897 0.00000 0.00006 -0.00006 0.00000 -3.13897 D26 3.12491 0.00000 0.00001 0.00019 0.00020 3.12510 D27 -0.01036 0.00000 -0.00001 0.00002 0.00001 -0.01035 D28 -0.00349 -0.00001 -0.00006 -0.00012 -0.00018 -0.00367 D29 -3.14130 0.00000 -0.00001 -0.00009 -0.00010 -3.14140 D30 3.13176 0.00000 -0.00004 0.00004 0.00000 3.13176 D31 -0.00605 0.00000 0.00001 0.00007 0.00009 -0.00597 D32 0.00373 0.00000 0.00000 0.00010 0.00010 0.00383 D33 -3.13696 0.00000 0.00003 -0.00002 0.00001 -3.13695 D34 3.14154 0.00000 -0.00005 0.00007 0.00002 3.14156 D35 0.00085 0.00000 -0.00002 -0.00006 -0.00007 0.00078 D36 0.00320 0.00000 0.00003 -0.00006 -0.00003 0.00317 D37 -3.13568 0.00000 0.00008 -0.00023 -0.00015 -3.13583 D38 -3.13929 0.00000 0.00000 0.00006 0.00007 -3.13922 D39 0.00502 0.00000 0.00005 -0.00011 -0.00006 0.00496 D40 -0.02172 -0.00001 -0.00109 0.00047 -0.00062 -0.02234 D41 3.13455 -0.00001 -0.00113 0.00048 -0.00065 3.13390 D42 3.12628 -0.00001 -0.00101 0.00042 -0.00059 3.12570 D43 -0.00063 -0.00001 -0.00105 0.00043 -0.00061 -0.00125 D44 -3.12692 0.00000 -0.00003 -0.00002 -0.00005 -3.12697 D45 0.02606 0.00000 -0.00007 0.00001 -0.00006 0.02600 D46 -0.00021 0.00000 0.00001 -0.00003 -0.00002 -0.00023 D47 -3.13041 0.00000 -0.00003 0.00000 -0.00003 -3.13044 D48 3.12762 0.00000 0.00006 -0.00003 0.00003 3.12765 D49 -0.01159 0.00000 0.00006 0.00000 0.00006 -0.01153 D50 0.00011 0.00000 0.00002 -0.00002 0.00001 0.00012 D51 -3.13910 0.00000 0.00002 0.00001 0.00003 -3.13907 D52 0.00048 0.00000 -0.00004 0.00008 0.00005 0.00053 D53 -3.13932 0.00000 -0.00003 0.00004 0.00001 -3.13931 D54 3.13090 0.00000 0.00000 0.00006 0.00005 3.13096 D55 -0.00890 0.00000 0.00001 0.00002 0.00002 -0.00888 D56 -0.00066 0.00000 0.00004 -0.00009 -0.00005 -0.00071 D57 3.14129 0.00000 0.00003 0.00000 0.00002 3.14132 D58 3.13914 0.00000 0.00003 -0.00005 -0.00002 3.13912 D59 -0.00209 0.00000 0.00002 0.00004 0.00006 -0.00203 D60 0.00056 0.00000 -0.00001 0.00005 0.00004 0.00060 D61 3.14127 0.00000 0.00000 0.00004 0.00004 3.14131 D62 -3.14139 0.00000 0.00000 -0.00004 -0.00004 -3.14143 D63 -0.00068 0.00000 0.00001 -0.00005 -0.00004 -0.00072 D64 -0.00029 0.00000 -0.00002 0.00001 -0.00001 -0.00030 D65 3.13888 0.00000 -0.00002 -0.00002 -0.00004 3.13884 D66 -3.14100 0.00000 -0.00003 0.00001 -0.00002 -3.14102 D67 -0.00184 0.00000 -0.00002 -0.00002 -0.00004 -0.00188 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005574 0.001800 NO RMS Displacement 0.001117 0.001200 YES Predicted change in Energy=-7.787768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123005 -0.055330 0.103035 2 6 0 0.015420 0.036442 1.620670 3 6 0 1.144341 0.251509 2.396596 4 6 0 1.044770 0.374949 3.774603 5 6 0 -0.191561 0.287829 4.388921 6 6 0 -1.327645 0.081303 3.619915 7 6 0 -1.224861 -0.041519 2.246291 8 1 0 -2.112415 -0.196109 1.658861 9 1 0 -2.292171 0.016924 4.090949 10 1 0 -0.272683 0.383209 5.456908 11 1 0 1.929656 0.543943 4.361861 12 1 0 2.108672 0.335884 1.925426 13 6 0 -0.599581 -1.304869 -0.421113 14 6 0 -0.013422 -2.668790 -0.261141 15 6 0 1.219403 -2.899391 0.339958 16 6 0 1.717307 -4.187538 0.443175 17 6 0 0.986999 -5.253542 -0.054058 18 6 0 -0.244105 -5.033810 -0.655305 19 6 0 -0.740543 -3.749019 -0.758016 20 1 0 -1.689693 -3.564539 -1.222668 21 1 0 -0.811304 -5.861074 -1.041701 22 1 0 1.374761 -6.253338 0.026436 23 1 0 2.670017 -4.356234 0.911206 24 1 0 1.795507 -2.088196 0.739995 25 8 0 -1.659385 -1.149241 -0.960531 26 8 0 -0.410859 1.071178 -0.514944 27 1 0 -1.259830 0.834473 -0.873392 28 1 0 1.169577 -0.112204 -0.170745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524210 0.000000 3 C 2.529368 1.386643 0.000000 4 C 3.809882 2.411136 1.387103 0.000000 5 C 4.311094 2.787337 2.399023 1.383289 0.000000 6 C 3.806770 2.408902 2.763366 2.395518 1.387340 7 C 2.531893 1.391321 2.391981 2.767744 2.401467 8 H 2.727181 2.140845 3.369135 3.843213 3.372996 9 H 4.662806 3.380478 3.838682 3.370969 2.138864 10 H 5.386357 3.862638 3.375028 2.136796 1.075302 11 H 4.664838 3.381713 2.136470 1.075386 2.136793 12 H 2.723423 2.136409 1.076593 2.133745 3.370784 13 C 1.535646 2.519171 3.661019 4.809336 5.083266 14 C 2.642236 3.295501 4.114867 5.164431 5.513293 15 C 3.057270 3.421829 3.763451 4.748535 5.342592 16 C 4.442143 4.703714 4.883573 5.689201 6.264311 17 C 5.271866 5.633171 6.027939 6.807488 7.199712 18 C 5.049268 5.563710 6.259112 7.109146 7.332586 19 C 3.889790 4.534242 5.432182 6.382719 6.564182 20 H 4.166283 4.894798 5.974366 6.926008 6.969582 21 H 5.990827 6.523219 7.280804 8.095047 8.227074 22 H 6.323611 6.629534 6.927033 7.621800 8.016951 23 H 5.063416 5.181296 5.075960 5.764075 6.469192 24 H 2.708417 2.908331 2.939824 3.979892 4.786293 25 O 2.346215 3.297486 4.592742 5.661899 5.730298 26 O 1.391377 2.411066 3.401113 4.582991 4.970877 27 H 1.912431 2.912639 4.100331 5.208282 5.397403 28 H 1.083283 2.136198 2.593099 3.977269 4.775278 6 7 8 9 10 6 C 0.000000 7 C 1.382929 0.000000 8 H 2.130388 1.075511 0.000000 9 H 1.075328 2.131979 2.448009 0.000000 10 H 2.139775 3.375663 4.259740 2.465429 0.000000 11 H 3.372614 3.843095 4.918559 4.263211 2.464804 12 H 3.839840 3.370137 4.262821 4.915144 4.259630 13 C 4.333757 3.016964 2.800769 4.997070 6.124345 14 C 4.934854 3.828492 3.769129 5.598790 6.486756 15 C 5.111761 4.216155 4.488680 5.908128 6.259789 16 C 6.130775 5.394168 5.663583 6.860005 7.070312 17 C 6.878679 6.111392 6.173985 7.464037 7.983139 18 C 6.753957 5.856971 5.678847 7.227131 8.167256 19 C 5.846566 4.796456 4.510710 6.332641 7.477934 20 H 6.072384 4.966027 4.452890 6.436178 7.887292 21 H 7.570278 6.696950 6.409193 7.942790 9.028461 22 H 7.768124 7.090309 7.177411 8.323631 8.732002 23 H 6.558211 5.963999 6.382576 7.338841 7.196194 24 H 4.770193 3.947206 4.438036 5.689424 5.712664 25 O 4.754447 3.420463 2.823988 5.222816 6.742023 26 O 4.349414 3.086278 3.037554 5.085769 6.012937 27 H 4.556498 3.240526 2.863792 5.136030 6.422679 28 H 4.543419 3.402997 3.758452 5.492032 5.830611 11 12 13 14 15 11 H 0.000000 12 H 2.451846 0.000000 13 C 5.717691 3.941186 0.000000 14 C 5.955615 4.279302 1.493136 0.000000 15 C 5.341977 3.710999 2.535829 1.390811 0.000000 16 C 6.147203 4.776148 3.797992 2.407920 1.384878 17 C 7.348454 6.034749 4.271297 2.779328 2.398184 18 C 7.810795 6.405416 3.753160 2.408713 2.772752 19 C 7.195320 5.657325 2.471284 1.393731 2.401834 20 H 7.820888 6.288989 2.633808 2.129974 3.368541 21 H 8.816779 7.465413 4.603147 3.381799 3.847638 22 H 8.081265 6.896567 5.346557 3.854703 3.372150 23 H 6.038782 4.833190 4.666494 3.379749 2.133775 24 H 4.479293 2.716521 2.774566 2.147460 1.072363 25 O 6.638971 4.973187 1.199323 2.346779 3.611331 26 O 5.434999 3.583866 2.385376 3.769580 4.376531 27 H 6.137190 4.407809 2.284135 3.768453 4.643334 28 H 4.642496 2.340217 2.148267 2.818473 2.834027 16 17 18 19 20 16 C 0.000000 17 C 1.384541 0.000000 18 C 2.402076 1.387587 0.000000 19 C 2.770593 2.396570 1.381190 0.000000 20 H 3.843281 3.373880 2.137845 1.072763 0.000000 21 H 3.376307 2.139726 1.074887 2.132196 2.465439 22 H 2.135073 1.075375 2.138398 3.370681 4.263893 23 H 1.074787 2.137626 3.377155 3.845378 4.918056 24 H 2.121663 3.362086 3.844935 3.381408 4.263597 25 O 4.754333 4.966923 4.145607 2.764802 2.429671 26 O 5.753362 6.493728 6.108877 4.837569 4.860675 27 H 5.984755 6.540908 5.959530 4.614258 4.433744 28 H 4.157554 5.145902 5.143491 4.149683 4.604409 21 22 23 24 25 21 H 0.000000 22 H 2.464481 0.000000 23 H 4.265909 2.461607 0.000000 24 H 4.919808 4.246716 2.436817 0.000000 25 O 4.788236 6.019298 5.703676 3.963546 0.000000 26 O 6.963759 7.558443 6.401757 4.052723 2.586044 27 H 6.712664 7.614974 6.750698 4.525494 2.025428 28 H 6.142635 6.147724 4.629658 2.264019 3.114840 26 27 28 26 O 0.000000 27 H 0.951455 0.000000 28 H 2.004156 2.700357 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 0.661883 1.205353 -0.925458 2 6 0 1.625431 0.201207 -0.303783 3 6 0 2.164237 -0.824686 -1.065367 4 6 0 3.071797 -1.716547 -0.513122 5 6 0 3.451904 -1.585345 0.810432 6 6 0 2.924584 -0.556856 1.577800 7 6 0 2.019826 0.330510 1.024188 8 1 0 1.621089 1.127514 1.626283 9 1 0 3.219260 -0.446833 2.606095 10 1 0 4.155351 -2.274718 1.241944 11 1 0 3.482315 -2.505284 -1.117954 12 1 0 1.885709 -0.925062 -2.100452 13 6 0 -0.600364 1.356438 -0.063998 14 6 0 -1.657876 0.302628 -0.039335 15 6 0 -1.589771 -0.858987 -0.801152 16 6 0 -2.612078 -1.791669 -0.747497 17 6 0 -3.709321 -1.569510 0.067154 18 6 0 -3.786454 -0.413784 0.831187 19 6 0 -2.766687 0.516211 0.777615 20 1 0 -2.814577 1.415173 1.361049 21 1 0 -4.638230 -0.240776 1.463586 22 1 0 -4.502663 -2.294346 0.107806 23 1 0 -2.549701 -2.687403 -1.338207 24 1 0 -0.743783 -1.053942 -1.430642 25 8 0 -0.706620 2.351346 0.597245 26 8 0 1.257077 2.453170 -1.082382 27 1 0 0.921750 3.025905 -0.400622 28 1 0 0.377163 0.853855 -1.909778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8599429 0.3665688 0.3074894 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3496436715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.870199876 A.U. after 9 cycles Convg = 0.6205D-08 -V/T = 2.0012 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 0.000002238 -0.000000084 -0.000000121 2 6 -0.000007593 -0.000009954 0.000000378 3 6 0.000000610 0.000004321 0.000014584 4 6 0.000006573 -0.000005644 -0.000011316 5 6 -0.000014700 0.000003004 -0.000002433 6 6 0.000009143 0.000000231 0.000014125 7 6 0.000007440 -0.000000052 -0.000012498 8 1 -0.000001058 0.000002420 -0.000000380 9 1 -0.000002071 0.000000302 -0.000000219 10 1 0.000002375 0.000000474 0.000003328 11 1 0.000000726 0.000001418 0.000003443 12 1 0.000001042 0.000002752 -0.000001261 13 6 0.000004588 -0.000000604 0.000003036 14 6 0.000009741 -0.000009366 0.000004499 15 6 -0.000008202 0.000010964 -0.000002181 16 6 0.000000192 -0.000009894 -0.000003309 17 6 0.000006661 0.000006081 0.000007820 18 6 -0.000007966 0.000009381 -0.000003855 19 6 0.000001034 -0.000007643 -0.000001483 20 1 -0.000004223 0.000000933 -0.000001389 21 1 -0.000000062 -0.000003266 -0.000000821 22 1 0.000000066 -0.000002301 -0.000001009 23 1 0.000002216 -0.000000226 0.000001039 24 1 0.000000448 -0.000004620 -0.000000916 25 8 0.000001043 0.000002044 -0.000000879 26 8 -0.000009039 0.000002497 -0.000005391 27 1 -0.000002555 0.000006508 -0.000003515 28 1 0.000001331 0.000000325 0.000000725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014700 RMS 0.000005493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021575 RMS 0.000004020 Search for a local minimum. Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.23D-08 DEPred=-7.79D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.85D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00117 0.00252 0.00433 0.01275 0.01603 Eigenvalues --- 0.02072 0.02084 0.02098 0.02112 0.02114 Eigenvalues --- 0.02127 0.02129 0.02132 0.02134 0.02136 Eigenvalues --- 0.02140 0.02146 0.02149 0.02157 0.02206 Eigenvalues --- 0.02247 0.02298 0.04192 0.06741 0.07288 Eigenvalues --- 0.08591 0.15633 0.15804 0.15957 0.15997 Eigenvalues --- 0.16000 0.16002 0.16014 0.16020 0.16027 Eigenvalues --- 0.16130 0.18435 0.19007 0.21425 0.21977 Eigenvalues --- 0.22032 0.22053 0.22110 0.23251 0.23900 Eigenvalues --- 0.24371 0.24675 0.26745 0.31071 0.32168 Eigenvalues --- 0.33024 0.33237 0.33256 0.33280 0.33333 Eigenvalues --- 0.33357 0.33387 0.33411 0.33491 0.35828 Eigenvalues --- 0.37414 0.38954 0.40352 0.41713 0.41839 Eigenvalues --- 0.42004 0.42226 0.45470 0.45892 0.46131 Eigenvalues --- 0.46179 0.46329 0.46431 0.46994 0.49023 Eigenvalues --- 0.50463 0.60272 0.98649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.03885293D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82520 0.23560 -0.04966 -0.06032 0.04920 Iteration 1 RMS(Cart)= 0.00011335 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88034 0.00001 -0.00001 0.00001 0.00001 2.88035 R2 2.90195 0.00000 0.00001 0.00001 0.00002 2.90197 R3 2.62932 0.00002 0.00002 0.00001 0.00003 2.62935 R4 2.04711 0.00000 0.00000 0.00000 0.00001 2.04711 R5 2.62038 0.00001 0.00000 0.00002 0.00002 2.62040 R6 2.62922 -0.00001 -0.00001 -0.00001 -0.00002 2.62920 R7 2.62125 0.00000 0.00000 -0.00002 -0.00001 2.62123 R8 2.03447 0.00000 0.00000 0.00001 0.00000 2.03447 R9 2.61404 0.00001 0.00000 0.00002 0.00002 2.61405 R10 2.03218 0.00000 0.00000 0.00001 0.00001 2.03219 R11 2.62169 -0.00001 0.00000 -0.00001 -0.00002 2.62167 R12 2.03203 0.00000 0.00000 0.00001 0.00001 2.03203 R13 2.61336 0.00001 0.00000 0.00002 0.00003 2.61338 R14 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 R15 2.03242 0.00000 0.00000 0.00000 0.00000 2.03242 R16 2.82162 0.00001 0.00000 0.00002 0.00002 2.82164 R17 2.26639 0.00000 0.00000 0.00000 0.00000 2.26639 R18 2.62825 0.00000 0.00001 -0.00002 -0.00001 2.62824 R19 2.63377 0.00001 0.00000 0.00001 0.00001 2.63378 R20 2.61704 0.00001 -0.00001 0.00002 0.00001 2.61705 R21 2.02647 0.00000 0.00000 0.00000 0.00000 2.02647 R22 2.61640 0.00000 0.00001 -0.00002 -0.00001 2.61640 R23 2.03105 0.00000 0.00000 0.00001 0.00001 2.03106 R24 2.62216 0.00001 -0.00001 0.00002 0.00001 2.62217 R25 2.03216 0.00000 0.00000 0.00001 0.00001 2.03217 R26 2.61007 -0.00001 0.00000 -0.00001 -0.00001 2.61006 R27 2.03124 0.00000 0.00000 0.00001 0.00001 2.03125 R28 2.02723 0.00000 0.00000 0.00000 0.00001 2.02724 R29 1.79799 0.00000 0.00001 0.00000 0.00000 1.79799 A1 1.93438 0.00000 0.00001 0.00001 0.00002 1.93440 A2 1.94594 0.00000 0.00001 -0.00002 0.00000 1.94593 A3 1.89969 0.00000 -0.00001 0.00000 -0.00001 1.89968 A4 1.90355 0.00000 -0.00001 0.00000 0.00000 1.90355 A5 1.90246 0.00000 -0.00001 0.00001 -0.00001 1.90245 A6 1.87648 0.00000 0.00000 0.00000 0.00000 1.87649 A7 2.10485 0.00000 0.00001 0.00001 0.00002 2.10487 A8 2.10281 0.00000 0.00000 0.00000 -0.00001 2.10280 A9 2.07468 0.00000 0.00000 -0.00001 -0.00001 2.07467 A10 2.10745 0.00000 0.00000 0.00000 0.00001 2.10746 A11 2.09036 0.00000 0.00000 0.00000 -0.00001 2.09036 A12 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A13 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 A14 2.09143 0.00000 0.00000 0.00001 0.00001 2.09144 A15 2.09765 0.00000 0.00000 -0.00001 -0.00002 2.09763 A16 2.08875 0.00000 0.00000 0.00000 -0.00001 2.08875 A17 2.09777 0.00000 0.00000 -0.00002 -0.00001 2.09775 A18 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A19 2.09778 0.00000 0.00000 0.00000 0.00000 2.09779 A20 2.09511 0.00000 0.00000 0.00001 0.00001 2.09512 A21 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A22 2.10356 0.00000 0.00000 0.00000 0.00000 2.10356 A23 2.09221 0.00000 0.00000 0.00000 0.00000 2.09221 A24 2.08741 0.00000 0.00000 -0.00001 0.00000 2.08741 A25 2.11997 0.00002 0.00001 0.00004 0.00006 2.12003 A26 2.05300 -0.00001 0.00000 -0.00004 -0.00003 2.05296 A27 2.11020 -0.00001 -0.00002 -0.00001 -0.00002 2.11017 A28 2.14806 0.00001 0.00001 0.00000 0.00001 2.14808 A29 2.05442 -0.00001 -0.00001 -0.00001 -0.00002 2.05440 A30 2.08061 0.00000 0.00000 0.00001 0.00001 2.08062 A31 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A32 2.10832 0.00000 0.00000 0.00001 0.00001 2.10833 A33 2.07449 0.00000 0.00000 -0.00001 -0.00001 2.07448 A34 2.09410 0.00000 0.00000 -0.00001 0.00000 2.09410 A35 2.09110 0.00000 -0.00001 0.00001 0.00000 2.09110 A36 2.09798 0.00000 0.00000 0.00000 0.00000 2.09799 A37 2.09633 0.00000 0.00000 0.00000 0.00000 2.09634 A38 2.09294 0.00000 0.00000 0.00000 0.00000 2.09295 A39 2.09391 0.00000 0.00000 -0.00001 -0.00001 2.09390 A40 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A41 2.09678 0.00000 0.00001 -0.00002 -0.00001 2.09677 A42 2.09384 0.00000 -0.00001 0.00002 0.00001 2.09384 A43 2.10243 0.00000 0.00000 -0.00001 0.00000 2.10242 A44 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A45 2.10620 0.00000 -0.00001 0.00001 0.00000 2.10620 A46 1.88417 0.00001 0.00004 0.00002 0.00006 1.88423 D1 2.27242 0.00000 -0.00011 0.00006 -0.00005 2.27237 D2 -0.91372 0.00000 -0.00016 0.00001 -0.00015 -0.91387 D3 -1.88672 0.00000 -0.00010 0.00006 -0.00004 -1.88676 D4 1.21033 0.00000 -0.00015 0.00001 -0.00015 1.21018 D5 0.18035 0.00000 -0.00010 0.00005 -0.00004 0.18031 D6 -3.00578 0.00000 -0.00015 0.00000 -0.00015 -3.00593 D7 -1.30475 0.00000 0.00012 -0.00001 0.00012 -1.30463 D8 1.83061 0.00000 0.00008 0.00003 0.00012 1.83073 D9 2.82972 0.00000 0.00010 0.00001 0.00011 2.82983 D10 -0.31811 0.00000 0.00006 0.00005 0.00011 -0.31800 D11 0.78566 0.00000 0.00011 0.00000 0.00011 0.78578 D12 -2.36217 0.00000 0.00008 0.00004 0.00012 -2.36205 D13 -1.81517 0.00000 -0.00010 -0.00006 -0.00015 -1.81532 D14 0.32664 0.00000 -0.00008 -0.00006 -0.00013 0.32651 D15 2.38710 0.00000 -0.00010 -0.00005 -0.00014 2.38696 D16 3.10813 0.00000 -0.00003 -0.00003 -0.00006 3.10807 D17 -0.02045 0.00000 -0.00002 0.00001 -0.00001 -0.02046 D18 0.01038 0.00000 0.00002 0.00002 0.00004 0.01042 D19 -3.11821 0.00000 0.00003 0.00006 0.00009 -3.11811 D20 -3.10801 0.00000 0.00004 0.00003 0.00007 -3.10793 D21 0.03099 0.00000 0.00001 0.00001 0.00001 0.03101 D22 -0.01020 0.00000 -0.00001 -0.00002 -0.00003 -0.01023 D23 3.12880 0.00000 -0.00004 -0.00005 -0.00009 3.12871 D24 -0.00352 0.00000 -0.00004 0.00000 -0.00004 -0.00356 D25 -3.13897 0.00000 0.00001 0.00001 0.00002 -3.13895 D26 3.12510 0.00000 -0.00005 -0.00004 -0.00009 3.12501 D27 -0.01035 0.00000 0.00000 -0.00003 -0.00003 -0.01038 D28 -0.00367 0.00000 0.00004 -0.00001 0.00003 -0.00364 D29 -3.14140 0.00000 0.00002 0.00001 0.00003 -3.14137 D30 3.13176 0.00000 0.00000 -0.00003 -0.00004 3.13172 D31 -0.00597 0.00000 -0.00002 -0.00001 -0.00003 -0.00600 D32 0.00383 0.00000 -0.00003 0.00001 -0.00001 0.00382 D33 -3.13695 0.00000 0.00000 0.00003 0.00003 -3.13693 D34 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D35 0.00078 0.00000 0.00001 0.00001 0.00002 0.00080 D36 0.00317 0.00000 0.00001 0.00001 0.00002 0.00319 D37 -3.13583 0.00000 0.00005 0.00003 0.00008 -3.13576 D38 -3.13922 0.00000 -0.00001 -0.00001 -0.00002 -3.13925 D39 0.00496 0.00000 0.00002 0.00001 0.00003 0.00499 D40 -0.02234 0.00000 -0.00043 0.00023 -0.00021 -0.02254 D41 3.13390 0.00000 -0.00043 0.00024 -0.00019 3.13371 D42 3.12570 0.00000 -0.00040 0.00019 -0.00021 3.12549 D43 -0.00125 0.00000 -0.00039 0.00020 -0.00019 -0.00144 D44 -3.12697 0.00000 0.00001 0.00000 0.00001 -3.12696 D45 0.02600 0.00000 -0.00003 0.00002 -0.00001 0.02599 D46 -0.00023 0.00000 0.00001 -0.00001 0.00000 -0.00024 D47 -3.13044 0.00000 -0.00003 0.00000 -0.00003 -3.13047 D48 3.12765 0.00000 0.00001 -0.00001 0.00000 3.12765 D49 -0.01153 0.00000 0.00000 -0.00001 -0.00001 -0.01154 D50 0.00012 0.00000 0.00001 0.00000 0.00002 0.00014 D51 -3.13907 0.00000 0.00001 0.00000 0.00000 -3.13906 D52 0.00053 0.00000 -0.00003 0.00001 -0.00002 0.00051 D53 -3.13931 0.00000 -0.00002 0.00001 -0.00001 -3.13932 D54 3.13096 0.00000 0.00001 -0.00001 0.00000 3.13096 D55 -0.00888 0.00000 0.00001 0.00000 0.00001 -0.00887 D56 -0.00071 0.00000 0.00003 0.00000 0.00003 -0.00068 D57 3.14132 0.00000 0.00001 -0.00001 0.00000 3.14132 D58 3.13912 0.00000 0.00002 0.00000 0.00002 3.13915 D59 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D60 0.00060 0.00000 -0.00001 -0.00001 -0.00002 0.00058 D61 3.14131 0.00000 -0.00001 -0.00001 -0.00002 3.14129 D62 -3.14143 0.00000 0.00001 0.00000 0.00001 -3.14142 D63 -0.00072 0.00000 0.00001 0.00000 0.00001 -0.00070 D64 -0.00030 0.00000 -0.00001 0.00001 0.00000 -0.00031 D65 3.13884 0.00000 -0.00001 0.00001 0.00001 3.13885 D66 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14102 D67 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.560217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5242 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,26) 1.3914 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3913 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0766 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3833 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0754 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0753 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3829 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0753 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0755 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4931 -DE/DX = 0.0 ! ! R17 R(13,25) 1.1993 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3937 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0724 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3845 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0748 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3876 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0754 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3812 -DE/DX = 0.0 ! ! R27 R(18,21) 1.0749 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0728 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9515 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8319 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.4939 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8442 -DE/DX = 0.0 ! ! A4 A(13,1,26) 109.0656 -DE/DX = 0.0 ! ! A5 A(13,1,28) 109.0028 -DE/DX = 0.0 ! ! A6 A(26,1,28) 107.5146 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5993 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.482 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8705 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7479 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.769 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.4789 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9828 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8299 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1864 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6767 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1933 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1297 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1941 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0412 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7647 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5249 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8749 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6 -DE/DX = 0.0 ! ! A25 A(1,13,14) 121.4655 -DE/DX = 0.0 ! ! A26 A(1,13,25) 117.6281 -DE/DX = 0.0 ! ! A27 A(14,13,25) 120.9054 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.0749 -DE/DX = 0.0 ! ! A29 A(13,14,19) 117.7094 -DE/DX = 0.0 ! ! A30 A(15,14,19) 119.2104 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.3395 -DE/DX = 0.0 ! ! A32 A(14,15,24) 120.7976 -DE/DX = 0.0 ! ! A33 A(16,15,24) 118.8597 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.9833 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.8111 -DE/DX = 0.0 ! ! A36 A(17,16,23) 120.2055 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1111 -DE/DX = 0.0 ! ! A38 A(16,17,22) 119.9168 -DE/DX = 0.0 ! ! A39 A(18,17,22) 119.9721 -DE/DX = 0.0 ! ! A40 A(17,18,19) 119.8955 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.1365 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.9681 -DE/DX = 0.0 ! ! A43 A(14,19,18) 120.4602 -DE/DX = 0.0 ! ! A44 A(14,19,20) 118.8634 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.6762 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.9551 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 130.2 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -52.3522 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -108.101 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 69.3468 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 10.3336 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -172.2186 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -74.7565 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) 104.8861 -DE/DX = 0.0 ! ! D9 D(26,1,13,14) 162.1308 -DE/DX = 0.0 ! ! D10 D(26,1,13,25) -18.2266 -DE/DX = 0.0 ! ! D11 D(28,1,13,14) 45.0151 -DE/DX = 0.0 ! ! D12 D(28,1,13,25) -135.3423 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -104.0015 -DE/DX = 0.0 ! ! D14 D(13,1,26,27) 18.7152 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 136.7707 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.0829 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.1717 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.5945 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -178.6601 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.0756 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.7759 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.5841 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.2673 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2014 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.8496 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.0552 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.5929 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.2103 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9889 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.4366 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.342 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.2196 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7341 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9984 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0446 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.1819 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.67 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.8642 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.2839 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -1.2798 -DE/DX = 0.0 ! ! D41 D(1,13,14,19) 179.5595 -DE/DX = 0.0 ! ! D42 D(25,13,14,15) 179.0893 -DE/DX = 0.0 ! ! D43 D(25,13,14,19) -0.0715 -DE/DX = 0.0 ! ! D44 D(13,14,15,16) -179.1621 -DE/DX = 0.0 ! ! D45 D(13,14,15,24) 1.49 -DE/DX = 0.0 ! ! D46 D(19,14,15,16) -0.0133 -DE/DX = 0.0 ! ! D47 D(19,14,15,24) -179.3613 -DE/DX = 0.0 ! ! D48 D(13,14,19,18) 179.2012 -DE/DX = 0.0 ! ! D49 D(13,14,19,20) -0.6609 -DE/DX = 0.0 ! ! D50 D(15,14,19,18) 0.0069 -DE/DX = 0.0 ! ! D51 D(15,14,19,20) -179.8552 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.0303 -DE/DX = 0.0 ! ! D53 D(14,15,16,23) -179.8693 -DE/DX = 0.0 ! ! D54 D(24,15,16,17) 179.3907 -DE/DX = 0.0 ! ! D55 D(24,15,16,23) -0.5089 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.0407 -DE/DX = 0.0 ! ! D57 D(15,16,17,22) 179.9843 -DE/DX = 0.0 ! ! D58 D(23,16,17,18) 179.8585 -DE/DX = 0.0 ! ! D59 D(23,16,17,22) -0.1165 -DE/DX = 0.0 ! ! D60 D(16,17,18,19) 0.0342 -DE/DX = 0.0 ! ! D61 D(16,17,18,21) 179.984 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) -179.9908 -DE/DX = 0.0 ! ! D63 D(22,17,18,21) -0.041 -DE/DX = 0.0 ! ! D64 D(17,18,19,14) -0.0173 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) 179.8422 -DE/DX = 0.0 ! ! D66 D(21,18,19,14) -179.9672 -DE/DX = 0.0 ! ! D67 D(21,18,19,20) -0.1077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123005 -0.055330 0.103035 2 6 0 0.015420 0.036442 1.620670 3 6 0 1.144341 0.251509 2.396596 4 6 0 1.044770 0.374949 3.774603 5 6 0 -0.191561 0.287829 4.388921 6 6 0 -1.327645 0.081303 3.619915 7 6 0 -1.224861 -0.041519 2.246291 8 1 0 -2.112415 -0.196109 1.658861 9 1 0 -2.292171 0.016924 4.090949 10 1 0 -0.272683 0.383209 5.456908 11 1 0 1.929656 0.543943 4.361861 12 1 0 2.108672 0.335884 1.925426 13 6 0 -0.599581 -1.304869 -0.421113 14 6 0 -0.013422 -2.668790 -0.261141 15 6 0 1.219403 -2.899391 0.339958 16 6 0 1.717307 -4.187538 0.443175 17 6 0 0.986999 -5.253542 -0.054058 18 6 0 -0.244105 -5.033810 -0.655305 19 6 0 -0.740543 -3.749019 -0.758016 20 1 0 -1.689693 -3.564539 -1.222668 21 1 0 -0.811304 -5.861074 -1.041701 22 1 0 1.374761 -6.253338 0.026436 23 1 0 2.670017 -4.356234 0.911206 24 1 0 1.795507 -2.088196 0.739995 25 8 0 -1.659385 -1.149241 -0.960531 26 8 0 -0.410859 1.071178 -0.514944 27 1 0 -1.259830 0.834473 -0.873392 28 1 0 1.169577 -0.112204 -0.170745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524210 0.000000 3 C 2.529368 1.386643 0.000000 4 C 3.809882 2.411136 1.387103 0.000000 5 C 4.311094 2.787337 2.399023 1.383289 0.000000 6 C 3.806770 2.408902 2.763366 2.395518 1.387340 7 C 2.531893 1.391321 2.391981 2.767744 2.401467 8 H 2.727181 2.140845 3.369135 3.843213 3.372996 9 H 4.662806 3.380478 3.838682 3.370969 2.138864 10 H 5.386357 3.862638 3.375028 2.136796 1.075302 11 H 4.664838 3.381713 2.136470 1.075386 2.136793 12 H 2.723423 2.136409 1.076593 2.133745 3.370784 13 C 1.535646 2.519171 3.661019 4.809336 5.083266 14 C 2.642236 3.295501 4.114867 5.164431 5.513293 15 C 3.057270 3.421829 3.763451 4.748535 5.342592 16 C 4.442143 4.703714 4.883573 5.689201 6.264311 17 C 5.271866 5.633171 6.027939 6.807488 7.199712 18 C 5.049268 5.563710 6.259112 7.109146 7.332586 19 C 3.889790 4.534242 5.432182 6.382719 6.564182 20 H 4.166283 4.894798 5.974366 6.926008 6.969582 21 H 5.990827 6.523219 7.280804 8.095047 8.227074 22 H 6.323611 6.629534 6.927033 7.621800 8.016951 23 H 5.063416 5.181296 5.075960 5.764075 6.469192 24 H 2.708417 2.908331 2.939824 3.979892 4.786293 25 O 2.346215 3.297486 4.592742 5.661899 5.730298 26 O 1.391377 2.411066 3.401113 4.582991 4.970877 27 H 1.912431 2.912639 4.100331 5.208282 5.397403 28 H 1.083283 2.136198 2.593099 3.977269 4.775278 6 7 8 9 10 6 C 0.000000 7 C 1.382929 0.000000 8 H 2.130388 1.075511 0.000000 9 H 1.075328 2.131979 2.448009 0.000000 10 H 2.139775 3.375663 4.259740 2.465429 0.000000 11 H 3.372614 3.843095 4.918559 4.263211 2.464804 12 H 3.839840 3.370137 4.262821 4.915144 4.259630 13 C 4.333757 3.016964 2.800769 4.997070 6.124345 14 C 4.934854 3.828492 3.769129 5.598790 6.486756 15 C 5.111761 4.216155 4.488680 5.908128 6.259789 16 C 6.130775 5.394168 5.663583 6.860005 7.070312 17 C 6.878679 6.111392 6.173985 7.464037 7.983139 18 C 6.753957 5.856971 5.678847 7.227131 8.167256 19 C 5.846566 4.796456 4.510710 6.332641 7.477934 20 H 6.072384 4.966027 4.452890 6.436178 7.887292 21 H 7.570278 6.696950 6.409193 7.942790 9.028461 22 H 7.768124 7.090309 7.177411 8.323631 8.732002 23 H 6.558211 5.963999 6.382576 7.338841 7.196194 24 H 4.770193 3.947206 4.438036 5.689424 5.712664 25 O 4.754447 3.420463 2.823988 5.222816 6.742023 26 O 4.349414 3.086278 3.037554 5.085769 6.012937 27 H 4.556498 3.240526 2.863792 5.136030 6.422679 28 H 4.543419 3.402997 3.758452 5.492032 5.830611 11 12 13 14 15 11 H 0.000000 12 H 2.451846 0.000000 13 C 5.717691 3.941186 0.000000 14 C 5.955615 4.279302 1.493136 0.000000 15 C 5.341977 3.710999 2.535829 1.390811 0.000000 16 C 6.147203 4.776148 3.797992 2.407920 1.384878 17 C 7.348454 6.034749 4.271297 2.779328 2.398184 18 C 7.810795 6.405416 3.753160 2.408713 2.772752 19 C 7.195320 5.657325 2.471284 1.393731 2.401834 20 H 7.820888 6.288989 2.633808 2.129974 3.368541 21 H 8.816779 7.465413 4.603147 3.381799 3.847638 22 H 8.081265 6.896567 5.346557 3.854703 3.372150 23 H 6.038782 4.833190 4.666494 3.379749 2.133775 24 H 4.479293 2.716521 2.774566 2.147460 1.072363 25 O 6.638971 4.973187 1.199323 2.346779 3.611331 26 O 5.434999 3.583866 2.385376 3.769580 4.376531 27 H 6.137190 4.407809 2.284135 3.768453 4.643334 28 H 4.642496 2.340217 2.148267 2.818473 2.834027 16 17 18 19 20 16 C 0.000000 17 C 1.384541 0.000000 18 C 2.402076 1.387587 0.000000 19 C 2.770593 2.396570 1.381190 0.000000 20 H 3.843281 3.373880 2.137845 1.072763 0.000000 21 H 3.376307 2.139726 1.074887 2.132196 2.465439 22 H 2.135073 1.075375 2.138398 3.370681 4.263893 23 H 1.074787 2.137626 3.377155 3.845378 4.918056 24 H 2.121663 3.362086 3.844935 3.381408 4.263597 25 O 4.754333 4.966923 4.145607 2.764802 2.429671 26 O 5.753362 6.493728 6.108877 4.837569 4.860675 27 H 5.984755 6.540908 5.959530 4.614258 4.433744 28 H 4.157554 5.145902 5.143491 4.149683 4.604409 21 22 23 24 25 21 H 0.000000 22 H 2.464481 0.000000 23 H 4.265909 2.461607 0.000000 24 H 4.919808 4.246716 2.436817 0.000000 25 O 4.788236 6.019298 5.703676 3.963546 0.000000 26 O 6.963759 7.558443 6.401757 4.052723 2.586044 27 H 6.712664 7.614974 6.750698 4.525494 2.025428 28 H 6.142635 6.147724 4.629658 2.264019 3.114840 26 27 28 26 O 0.000000 27 H 0.951455 0.000000 28 H 2.004156 2.700357 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 0.661883 1.205353 -0.925458 2 6 0 1.625431 0.201207 -0.303783 3 6 0 2.164237 -0.824686 -1.065367 4 6 0 3.071797 -1.716547 -0.513122 5 6 0 3.451904 -1.585345 0.810432 6 6 0 2.924584 -0.556856 1.577800 7 6 0 2.019826 0.330510 1.024188 8 1 0 1.621089 1.127514 1.626283 9 1 0 3.219260 -0.446833 2.606095 10 1 0 4.155351 -2.274718 1.241944 11 1 0 3.482315 -2.505284 -1.117954 12 1 0 1.885709 -0.925062 -2.100452 13 6 0 -0.600364 1.356438 -0.063998 14 6 0 -1.657876 0.302628 -0.039335 15 6 0 -1.589771 -0.858987 -0.801152 16 6 0 -2.612078 -1.791669 -0.747497 17 6 0 -3.709321 -1.569510 0.067154 18 6 0 -3.786454 -0.413784 0.831187 19 6 0 -2.766687 0.516211 0.777615 20 1 0 -2.814577 1.415173 1.361049 21 1 0 -4.638230 -0.240776 1.463586 22 1 0 -4.502663 -2.294346 0.107806 23 1 0 -2.549701 -2.687403 -1.338207 24 1 0 -0.743783 -1.053942 -1.430642 25 8 0 -0.706620 2.351346 0.597245 26 8 0 1.257077 2.453170 -1.082382 27 1 0 0.921750 3.025905 -0.400622 28 1 0 0.377163 0.853855 -1.909778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8599429 0.3665688 0.3074894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56990 -20.55355 -11.34388 -11.29614 -11.25515 Alpha occ. eigenvalues -- -11.25226 -11.25167 -11.24778 -11.24468 -11.24343 Alpha occ. eigenvalues -- -11.24287 -11.23723 -11.23601 -11.23535 -11.23439 Alpha occ. eigenvalues -- -11.23362 -1.42408 -1.36241 -1.17250 -1.16033 Alpha occ. eigenvalues -- -1.06243 -1.03725 -1.03156 -1.01986 -0.95515 Alpha occ. eigenvalues -- -0.86923 -0.84265 -0.83472 -0.81314 -0.77135 Alpha occ. eigenvalues -- -0.73711 -0.71203 -0.69613 -0.66536 -0.65606 Alpha occ. eigenvalues -- -0.64282 -0.62995 -0.62430 -0.60774 -0.60351 Alpha occ. eigenvalues -- -0.59159 -0.58368 -0.55943 -0.53347 -0.52331 Alpha occ. eigenvalues -- -0.51683 -0.50799 -0.50360 -0.50250 -0.49510 Alpha occ. eigenvalues -- -0.44827 -0.42222 -0.35342 -0.34761 -0.33802 Alpha occ. eigenvalues -- -0.33179 Alpha virt. eigenvalues -- 0.07901 0.12968 0.13953 0.14258 0.20751 Alpha virt. eigenvalues -- 0.23091 0.24142 0.25899 0.27851 0.29076 Alpha virt. eigenvalues -- 0.30083 0.31000 0.31322 0.33247 0.33792 Alpha virt. eigenvalues -- 0.34614 0.35517 0.35902 0.36928 0.41363 Alpha virt. eigenvalues -- 0.43624 0.43980 0.45065 0.47183 0.47609 Alpha virt. eigenvalues -- 0.47780 0.50534 0.51300 0.52628 0.54165 Alpha virt. eigenvalues -- 0.55416 0.60213 0.65495 0.70154 0.71948 Alpha virt. eigenvalues -- 0.72745 0.73393 0.74744 0.75587 0.77086 Alpha virt. eigenvalues -- 0.77574 0.78333 0.79207 0.79455 0.80542 Alpha virt. eigenvalues -- 0.81375 0.81769 0.82574 0.82778 0.83258 Alpha virt. eigenvalues -- 0.83496 0.83973 0.84159 0.86578 0.87349 Alpha virt. eigenvalues -- 0.87596 0.89033 0.90925 0.91345 0.93415 Alpha virt. eigenvalues -- 0.97386 0.97794 1.00428 1.02046 1.03923 Alpha virt. eigenvalues -- 1.06229 1.08003 1.08912 1.09392 1.10027 Alpha virt. eigenvalues -- 1.10800 1.11237 1.11815 1.12478 1.12801 Alpha virt. eigenvalues -- 1.13322 1.15094 1.16954 1.17406 1.19612 Alpha virt. eigenvalues -- 1.20306 1.20658 1.21666 1.22816 1.25123 Alpha virt. eigenvalues -- 1.27222 1.27820 1.30035 1.31394 1.32522 Alpha virt. eigenvalues -- 1.33969 1.35959 1.37937 1.38642 1.40181 Alpha virt. eigenvalues -- 1.42024 1.43734 1.45245 1.45905 1.48843 Alpha virt. eigenvalues -- 1.50236 1.52506 1.55613 1.57988 1.61979 Alpha virt. eigenvalues -- 1.64736 1.66076 1.68333 1.68642 1.69770 Alpha virt. eigenvalues -- 1.71332 1.72251 1.74504 1.75345 1.75933 Alpha virt. eigenvalues -- 1.76372 1.77560 1.78127 1.79172 1.81948 Alpha virt. eigenvalues -- 1.86571 1.91363 1.98051 2.02697 2.04025 Alpha virt. eigenvalues -- 2.05101 2.07272 2.08928 2.11135 2.12463 Alpha virt. eigenvalues -- 2.14639 2.17133 2.18194 2.18809 2.21198 Alpha virt. eigenvalues -- 2.23870 2.26287 2.27337 2.29928 2.31682 Alpha virt. eigenvalues -- 2.32234 2.34294 2.38611 2.39507 2.40279 Alpha virt. eigenvalues -- 2.41091 2.45168 2.45622 2.46376 2.47009 Alpha virt. eigenvalues -- 2.47529 2.48637 2.50129 2.52891 2.54804 Alpha virt. eigenvalues -- 2.59646 2.61178 2.63083 2.63404 2.64833 Alpha virt. eigenvalues -- 2.67042 2.68178 2.70111 2.73572 2.78633 Alpha virt. eigenvalues -- 2.85048 2.89339 2.90244 2.91233 2.93527 Alpha virt. eigenvalues -- 2.93795 2.95407 2.97206 3.01451 3.04045 Alpha virt. eigenvalues -- 3.04447 3.09283 3.11072 3.11555 3.11810 Alpha virt. eigenvalues -- 3.12332 3.13681 3.15732 3.22426 3.26763 Alpha virt. eigenvalues -- 3.30824 3.37522 3.39602 3.45799 3.55922 Alpha virt. eigenvalues -- 3.82314 3.83111 4.29262 4.47249 4.51385 Alpha virt. eigenvalues -- 4.52862 4.53340 4.54872 4.57661 4.60533 Alpha virt. eigenvalues -- 4.73755 4.75746 4.78644 4.80860 4.86423 Alpha virt. eigenvalues -- 5.01471 5.14514 5.15930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838749 0.280962 -0.033415 0.003125 0.000077 0.002156 2 C 0.280962 4.962279 0.574098 -0.036640 -0.034593 -0.036899 3 C -0.033415 0.574098 4.917902 0.539741 -0.042038 -0.039604 4 C 0.003125 -0.036640 0.539741 4.887743 0.556145 -0.040935 5 C 0.000077 -0.034593 -0.042038 0.556145 4.887597 0.548783 6 C 0.002156 -0.036899 -0.039604 -0.040935 0.548783 4.888344 7 C -0.037979 0.519671 -0.043463 -0.038187 -0.043666 0.542038 8 H -0.002578 -0.033342 0.002608 0.000170 0.002407 -0.025005 9 H -0.000094 0.002039 0.000237 0.002646 -0.030347 0.384019 10 H 0.000006 0.000208 0.002697 -0.030959 0.383351 -0.030598 11 H -0.000098 0.002432 -0.030566 0.383277 -0.030480 0.002628 12 H -0.003341 -0.033810 0.381167 -0.029000 0.002612 0.000134 13 C 0.361836 -0.042026 0.001200 -0.000109 0.000008 0.000123 14 C -0.097874 0.008415 0.000141 -0.000014 0.000005 -0.000067 15 C -0.000203 -0.002512 -0.002139 -0.000066 0.000013 -0.000012 16 C 0.000005 -0.000051 0.000002 0.000000 0.000000 0.000001 17 C -0.000014 0.000004 0.000001 0.000000 0.000000 0.000000 18 C 0.000013 -0.000007 -0.000001 0.000000 0.000000 0.000000 19 C 0.004700 -0.000249 0.000010 0.000000 0.000000 -0.000003 20 H 0.000250 -0.000013 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 -0.000003 -0.000005 0.000000 0.000000 0.000000 24 H 0.001198 0.000942 0.003662 0.000091 -0.000015 -0.000038 25 O -0.067338 -0.006549 -0.000066 0.000001 0.000000 0.000103 26 O 0.256813 -0.075423 -0.001236 0.000026 -0.000011 0.000352 27 H -0.031505 0.000932 -0.000169 0.000004 -0.000001 0.000037 28 H 0.429113 -0.071853 -0.004397 0.000421 -0.000053 0.000071 7 8 9 10 11 12 1 C -0.037979 -0.002578 -0.000094 0.000006 -0.000098 -0.003341 2 C 0.519671 -0.033342 0.002039 0.000208 0.002432 -0.033810 3 C -0.043463 0.002608 0.000237 0.002697 -0.030566 0.381167 4 C -0.038187 0.000170 0.002646 -0.030959 0.383277 -0.029000 5 C -0.043666 0.002407 -0.030347 0.383351 -0.030480 0.002612 6 C 0.542038 -0.025005 0.384019 -0.030598 0.002628 0.000134 7 C 4.951549 0.376483 -0.030522 0.002743 0.000199 0.002859 8 H 0.376483 0.451486 -0.001402 -0.000112 0.000011 -0.000116 9 H -0.030522 -0.001402 0.468893 -0.001646 -0.000115 0.000011 10 H 0.002743 -0.000112 -0.001646 0.471884 -0.001702 -0.000116 11 H 0.000199 0.000011 -0.000115 -0.001702 0.472139 -0.001693 12 H 0.002859 -0.000116 0.000011 -0.000116 -0.001693 0.478239 13 C -0.007418 0.002056 -0.000006 0.000000 0.000001 0.000075 14 C 0.000854 0.000131 -0.000001 0.000000 0.000000 0.000026 15 C -0.000218 -0.000059 0.000000 0.000000 -0.000001 -0.000173 16 C 0.000005 0.000001 0.000000 0.000000 0.000000 -0.000005 17 C 0.000001 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 -0.000096 -0.000007 0.000000 0.000000 0.000000 0.000000 20 H -0.000003 0.000004 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 24 H -0.000046 -0.000004 0.000000 0.000000 0.000001 0.000453 25 O 0.001709 0.004024 0.000000 0.000000 0.000000 -0.000001 26 O 0.007023 0.000690 0.000001 0.000000 0.000001 0.000089 27 H 0.001354 0.000241 -0.000001 0.000000 0.000000 -0.000005 28 H 0.005857 0.000074 0.000002 0.000000 -0.000002 0.002105 13 14 15 16 17 18 1 C 0.361836 -0.097874 -0.000203 0.000005 -0.000014 0.000013 2 C -0.042026 0.008415 -0.002512 -0.000051 0.000004 -0.000007 3 C 0.001200 0.000141 -0.002139 0.000002 0.000001 -0.000001 4 C -0.000109 -0.000014 -0.000066 0.000000 0.000000 0.000000 5 C 0.000008 0.000005 0.000013 0.000000 0.000000 0.000000 6 C 0.000123 -0.000067 -0.000012 0.000001 0.000000 0.000000 7 C -0.007418 0.000854 -0.000218 0.000005 0.000001 0.000000 8 H 0.002056 0.000131 -0.000059 0.000001 0.000000 0.000000 9 H -0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 12 H 0.000075 0.000026 -0.000173 -0.000005 0.000000 0.000000 13 C 4.479145 0.326379 -0.029767 0.002856 -0.000108 0.002739 14 C 0.326379 5.028437 0.537286 -0.033325 -0.031201 -0.041064 15 C -0.029767 0.537286 4.923257 0.542004 -0.044361 -0.036229 16 C 0.002856 -0.033325 0.542004 4.897259 0.554115 -0.042130 17 C -0.000108 -0.031201 -0.044361 0.554115 4.871992 0.542899 18 C 0.002739 -0.041064 -0.036229 -0.042130 0.542899 4.921930 19 C -0.033817 0.533580 -0.049864 -0.035231 -0.042341 0.534506 20 H -0.004991 -0.025886 0.002993 0.000042 0.002346 -0.029417 21 H -0.000085 0.002038 0.000218 0.002524 -0.030499 0.384608 22 H 0.000005 0.000247 0.002748 -0.030097 0.382528 -0.030072 23 H -0.000074 0.001648 -0.029339 0.384397 -0.029163 0.002460 24 H -0.003305 -0.031006 0.373862 -0.026821 0.002538 0.000105 25 O 0.535211 -0.085625 0.002479 -0.000047 -0.000011 0.000773 26 O -0.034104 0.003784 -0.000071 -0.000001 0.000000 0.000000 27 H -0.013908 0.001755 -0.000054 0.000000 0.000000 0.000000 28 H -0.048503 0.003306 -0.001288 0.000046 0.000003 -0.000012 19 20 21 22 23 24 1 C 0.004700 0.000250 0.000001 0.000000 0.000003 0.001198 2 C -0.000249 -0.000013 0.000000 0.000000 -0.000003 0.000942 3 C 0.000010 0.000000 0.000000 0.000000 -0.000005 0.003662 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000091 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015 6 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000038 7 C -0.000096 -0.000003 0.000000 0.000000 0.000000 -0.000046 8 H -0.000007 0.000004 0.000000 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000453 13 C -0.033817 -0.004991 -0.000085 0.000005 -0.000074 -0.003305 14 C 0.533580 -0.025886 0.002038 0.000247 0.001648 -0.031006 15 C -0.049864 0.002993 0.000218 0.002748 -0.029339 0.373862 16 C -0.035231 0.000042 0.002524 -0.030097 0.384397 -0.026821 17 C -0.042341 0.002346 -0.030499 0.382528 -0.029163 0.002538 18 C 0.534506 -0.029417 0.384608 -0.030072 0.002460 0.000105 19 C 4.903833 0.377008 -0.029195 0.002411 0.000264 0.002735 20 H 0.377008 0.420419 -0.001266 -0.000097 0.000010 -0.000099 21 H -0.029195 -0.001266 0.461034 -0.001564 -0.000109 0.000010 22 H 0.002411 -0.000097 -0.001564 0.462766 -0.001558 -0.000112 23 H 0.000264 0.000010 -0.000109 -0.001558 0.461798 -0.001378 24 H 0.002735 -0.000099 0.000010 -0.000112 -0.001378 0.454854 25 O 0.002162 0.008726 0.000002 0.000000 0.000000 0.000025 26 O -0.000031 0.000001 0.000000 0.000000 0.000000 0.000033 27 H -0.000057 -0.000008 0.000000 0.000000 0.000000 -0.000003 28 H -0.000184 -0.000008 0.000000 0.000000 -0.000003 0.000275 25 26 27 28 1 C -0.067338 0.256813 -0.031505 0.429113 2 C -0.006549 -0.075423 0.000932 -0.071853 3 C -0.000066 -0.001236 -0.000169 -0.004397 4 C 0.000001 0.000026 0.000004 0.000421 5 C 0.000000 -0.000011 -0.000001 -0.000053 6 C 0.000103 0.000352 0.000037 0.000071 7 C 0.001709 0.007023 0.001354 0.005857 8 H 0.004024 0.000690 0.000241 0.000074 9 H 0.000000 0.000001 -0.000001 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 0.000000 -0.000002 12 H -0.000001 0.000089 -0.000005 0.002105 13 C 0.535211 -0.034104 -0.013908 -0.048503 14 C -0.085625 0.003784 0.001755 0.003306 15 C 0.002479 -0.000071 -0.000054 -0.001288 16 C -0.000047 -0.000001 0.000000 0.000046 17 C -0.000011 0.000000 0.000000 0.000003 18 C 0.000773 0.000000 0.000000 -0.000012 19 C 0.002162 -0.000031 -0.000057 -0.000184 20 H 0.008726 0.000001 -0.000008 -0.000008 21 H 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000003 24 H 0.000025 0.000033 -0.000003 0.000275 25 O 8.169720 -0.015041 0.028565 0.002414 26 O -0.015041 8.391439 0.258047 -0.041345 27 H 0.028565 0.258047 0.276826 0.004704 28 H 0.002414 -0.041345 0.004704 0.533626 Mulliken atomic charges: 1 1 C 0.095433 2 C 0.021991 3 C -0.226366 4 C -0.197480 5 C -0.199795 6 C -0.195627 7 C -0.210747 8 H 0.222241 9 H 0.206285 10 H 0.204246 11 H 0.203969 12 H 0.200490 13 C 0.506587 14 C -0.101970 15 C -0.188506 16 C -0.215551 17 C -0.178730 18 C -0.211104 19 C -0.170135 20 H 0.249988 21 H 0.212284 22 H 0.212794 23 H 0.211052 24 H 0.222042 25 O -0.581236 26 O -0.751035 27 H 0.473245 28 H 0.185633 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281065 2 C 0.021991 3 C -0.025875 4 C 0.006489 5 C 0.004451 6 C 0.010658 7 C 0.011493 13 C 0.506587 14 C -0.101970 15 C 0.033537 16 C -0.004498 17 C 0.034064 18 C 0.001180 19 C 0.079853 25 O -0.581236 26 O -0.277790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3727.5039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5475 Y= -3.6179 Z= 0.1910 Tot= 3.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4866 YY= -95.0525 ZZ= -89.4931 XY= -1.9693 XZ= 2.2229 YZ= 5.5006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5241 YY= -5.0418 ZZ= 0.5176 XY= -1.9693 XZ= 2.2229 YZ= 5.5006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.6992 YYY= -2.5422 ZZZ= 2.0697 XYY= -1.5618 XXY= -34.5404 XXZ= 30.0110 XZZ= 8.5496 YZZ= -2.4455 YYZ= -2.2607 XYZ= 4.6120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3220.7785 YYYY= -1124.6306 ZZZZ= -517.0670 XXXY= -11.8919 XXXZ= -46.5240 YYYX= 20.0526 YYYZ= 29.1789 ZZZX= 7.7962 ZZZY= 15.8363 XXYY= -681.2155 XXZZ= -620.5672 YYZZ= -293.3491 XXYZ= 15.9582 YYXZ= 27.2603 ZZXY= -22.5282 N-N= 1.013349643671D+03 E-N=-3.632168993736D+03 KE= 6.860660993027D+02 B after Tr= -0.043734 0.009162 -0.023301 Rot= 0.999993 -0.000574 -0.001780 -0.003312 Ang= 0.44 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,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 C,14,B14,13,A13,1,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,14,B18,13,A17,1,D16,0 H,19,B19,14,A18,13,D17,0 H,18,B20,17,A19,16,D18,0 H,17,B21,16,A20,15,D19,0 H,16,B22,15,A21,14,D20,0 H,15,B23,14,A22,13,D21,0 O,13,B24,1,A23,2,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=1.52420957 B2=1.38664284 B3=1.3871032 B4=1.38328916 B5=1.38733957 B6=1.39132089 B7=1.07551118 B8=1.07532779 B9=1.07530213 B10=1.07538562 B11=1.0765934 B12=1.53564608 B13=1.49313557 B14=1.39081059 B15=1.38487756 B16=1.38454089 B17=1.38758718 B18=1.39373061 B19=1.07276335 B20=1.0748869 B21=1.07537463 B22=1.07478739 B23=1.07236275 B24=1.19932323 B25=1.39137678 B26=0.95145472 B27=1.08328274 A1=120.59929044 A2=120.74794793 A3=119.98279933 A4=119.67672129 A5=120.48203027 A6=119.8749138 A7=120.04115291 A8=120.19325132 A9=119.82989266 A10=119.76900363 A11=110.83191141 A12=121.46547566 A13=123.07491523 A14=120.33952548 A15=119.98325659 A16=120.11108946 A17=117.70941892 A18=118.86342696 A19=120.13645963 A20=119.91676987 A21=119.8111306 A22=120.79762376 A23=117.62814361 A24=111.49393537 A25=107.95505675 A26=108.84415953 D1=178.08288074 D2=-0.20144781 D3=-0.21026916 D4=177.44781003 D5=1.77585789 D6=-179.73414537 D7=-179.98886479 D8=-179.84962783 D9=-1.17166207 D10=130.20002512 D11=-74.75650462 D12=-1.27975111 D13=-179.16212825 D14=0.03027935 D15=-0.04066493 D16=179.5594636 D17=-0.66086646 D18=179.98402193 D19=179.98431852 D20=-179.86931065 D21=1.48996459 D22=104.88610713 D23=-108.10099869 D24=-104.00153911 D25=10.33355596 1\1\GINC-COMPUTE-0-42\FOpt\RHF\6-31G(d)\C14H12O2\ASCHIEBER\05-Apr-2013 \0\\#N HF/6-31G(d) OPT FREQ Geom=Connectivity\\Benzion 1 redo\\0,1\C,0 .1361489051,-0.0565067747,0.1013901567\C,0.0285632935,0.0352655183,1.6 190258164\C,1.1574848231,0.2503327158,2.3949514802\C,1.0579132648,0.37 37729282,3.7729584857\C,-0.1784169862,0.2866525471,4.3872763656\C,-1.3 145010533,0.0801262873,3.6182698729\C,-1.2117169472,-0.0426951158,2.24 46462247\H,-2.0992710898,-0.1972849609,1.6572162935\H,-2.2790274958,0. 0157471422,4.0893048235\H,-0.2595389223,0.3820330447,5.4552634709\H,1. 9427993291,0.5427667955,4.3602164881\H,2.1218152629,0.3347076711,1.923 7816402\C,-0.5864371327,-1.3060456951,-0.4227575248\C,-0.000278353,-2. 6699667398,-0.26278533\C,1.2325468932,-2.9005671361,0.3383132146\C,1.7 304501816,-4.1887147839,0.4415304487\C,1.000142737,-5.2547183734,-0.05 5702742\C,-0.230961652,-5.0349864267,-0.6569498079\C,-0.7273992182,-3. 7501957806,-0.7596610475\H,-1.6765497768,-3.5657156245,-1.2243130623\H ,-0.7981605696,-5.862250469,-1.043345261\H,1.387904599,-6.2545143428,0 .0247916876\H,2.6831603074,-4.3574104169,0.9095615678\H,1.8086507169,- 2.0893723938,0.7383498935\O,-1.646241087,-1.1504174396,-0.9621753989\O ,-0.397715277,1.0700012848,-0.5165887826\H,-1.2466863203,0.8332965324, -0.875036988\H,1.182720203,-0.1133803373,-0.1723897073\\Version=EM64L- G09RevC.01\State=1-A\HF=-686.8701999\RMSD=6.205e-09\RMSF=5.493e-06\Dip ole=0.6932634,-1.1922997,0.7072701\Quadrupole=3.0023655,-1.9641198,-1. 0382457,-0.6342039,-0.3565913,5.1817996\PG=C01 [X(C14H12O2)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 1 hours 4 minutes 43.7 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 23:07:23 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: /tmp/webmo-5066/134085/Gau-14370.chk -------------- Benzion 1 redo -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1230053171,-0.0553303772,0.103034794 C,0,0.0154197055,0.0364419158,1.6206704537 C,0,1.1443412351,0.2515091133,2.3965961175 C,0,1.0447696767,0.3749493256,3.774603123 C,0,-0.1915605743,0.2878289446,4.3889210028 C,0,-1.3276446414,0.0813026848,3.6199145102 C,0,-1.2248605353,-0.0415187183,2.246290862 H,0,-2.1124146778,-0.1961085634,1.6588609308 H,0,-2.2921710839,0.0169235397,4.0909494608 H,0,-0.2726825104,0.3832094422,5.4569081082 H,0,1.9296557411,0.543943193,4.3618611254 H,0,2.1086716748,0.3358840686,1.9254262775 C,0,-0.5995807208,-1.3048692976,-0.4211128875 C,0,-0.0134219411,-2.6687903423,-0.2611406928 C,0,1.2194033051,-2.8993907386,0.3399578519 C,0,1.7173065936,-4.1875383864,0.4431750859 C,0,0.986999149,-5.2535419759,-0.0540581047 C,0,-0.24410524,-5.0338100292,-0.6553051707 C,0,-0.7405428063,-3.7490193831,-0.7580164102 H,0,-1.6896933648,-3.564539227,-1.2226684251 H,0,-0.8113041577,-5.8610740715,-1.0417006237 H,0,1.3747610109,-6.2533379453,0.0264363249 H,0,2.6700167193,-4.3562340194,0.9112062051 H,0,1.7955071288,-2.0881959963,0.7399945308 O,0,-1.659384675,-1.1492410421,-0.9605307616 O,0,-0.4108588651,1.0711776823,-0.5149441453 H,0,-1.2598299084,0.8344729299,-0.8733923508 H,0,1.1695766149,-0.1122039398,-0.1707450701 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5242 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5356 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.3914 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3913 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3871 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0766 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3833 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0754 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0753 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3829 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0753 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0755 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4931 calculate D2E/DX2 analytically ! ! R17 R(13,25) 1.1993 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3908 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.3937 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3849 calculate D2E/DX2 analytically ! ! R21 R(15,24) 1.0724 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3845 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0748 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3876 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.0754 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3812 calculate D2E/DX2 analytically ! ! R27 R(18,21) 1.0749 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0728 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9515 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.8319 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.4939 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 108.8442 calculate D2E/DX2 analytically ! ! A4 A(13,1,26) 109.0656 calculate D2E/DX2 analytically ! ! A5 A(13,1,28) 109.0028 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 107.5146 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5993 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.482 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8705 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7479 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.769 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.4789 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9828 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8299 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1864 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6767 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1933 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1297 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1941 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0412 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7647 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.5249 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.8749 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 121.4655 calculate D2E/DX2 analytically ! ! A26 A(1,13,25) 117.6281 calculate D2E/DX2 analytically ! ! A27 A(14,13,25) 120.9054 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 123.0749 calculate D2E/DX2 analytically ! ! A29 A(13,14,19) 117.7094 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 119.2104 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.3395 calculate D2E/DX2 analytically ! ! A32 A(14,15,24) 120.7976 calculate D2E/DX2 analytically ! ! A33 A(16,15,24) 118.8597 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 119.9833 calculate D2E/DX2 analytically ! ! A35 A(15,16,23) 119.8111 calculate D2E/DX2 analytically ! ! A36 A(17,16,23) 120.2055 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 120.1111 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 119.9168 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 119.9721 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 119.8955 calculate D2E/DX2 analytically ! ! A41 A(17,18,21) 120.1365 calculate D2E/DX2 analytically ! ! A42 A(19,18,21) 119.9681 calculate D2E/DX2 analytically ! ! A43 A(14,19,18) 120.4602 calculate D2E/DX2 analytically ! ! A44 A(14,19,20) 118.8634 calculate D2E/DX2 analytically ! ! A45 A(18,19,20) 120.6762 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 107.9551 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 130.2 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -52.3522 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) -108.101 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,7) 69.3468 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 10.3336 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,7) -172.2186 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -74.7565 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,25) 104.8861 calculate D2E/DX2 analytically ! ! D9 D(26,1,13,14) 162.1308 calculate D2E/DX2 analytically ! ! D10 D(26,1,13,25) -18.2266 calculate D2E/DX2 analytically ! ! D11 D(28,1,13,14) 45.0151 calculate D2E/DX2 analytically ! ! D12 D(28,1,13,25) -135.3423 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) -104.0015 calculate D2E/DX2 analytically ! ! D14 D(13,1,26,27) 18.7152 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) 136.7707 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.0829 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -1.1717 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 0.5945 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) -178.6601 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -178.0756 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 1.7759 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) -0.5841 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) 179.2673 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.2014 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) -179.8496 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) 179.0552 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) -0.5929 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.2103 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -179.9889 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 179.4366 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) -0.342 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) 0.2196 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) -179.7341 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 179.9984 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) 0.0446 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) 0.1819 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) -179.67 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) -179.8642 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) 0.2839 calculate D2E/DX2 analytically ! ! D40 D(1,13,14,15) -1.2798 calculate D2E/DX2 analytically ! ! D41 D(1,13,14,19) 179.5595 calculate D2E/DX2 analytically ! ! D42 D(25,13,14,15) 179.0893 calculate D2E/DX2 analytically ! ! D43 D(25,13,14,19) -0.0715 calculate D2E/DX2 analytically ! ! D44 D(13,14,15,16) -179.1621 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,24) 1.49 calculate D2E/DX2 analytically ! ! D46 D(19,14,15,16) -0.0133 calculate D2E/DX2 analytically ! ! D47 D(19,14,15,24) -179.3613 calculate D2E/DX2 analytically ! ! D48 D(13,14,19,18) 179.2012 calculate D2E/DX2 analytically ! ! D49 D(13,14,19,20) -0.6609 calculate D2E/DX2 analytically ! ! D50 D(15,14,19,18) 0.0069 calculate D2E/DX2 analytically ! ! D51 D(15,14,19,20) -179.8552 calculate D2E/DX2 analytically ! ! D52 D(14,15,16,17) 0.0303 calculate D2E/DX2 analytically ! ! D53 D(14,15,16,23) -179.8693 calculate D2E/DX2 analytically ! ! D54 D(24,15,16,17) 179.3907 calculate D2E/DX2 analytically ! ! D55 D(24,15,16,23) -0.5089 calculate D2E/DX2 analytically ! ! D56 D(15,16,17,18) -0.0407 calculate D2E/DX2 analytically ! ! D57 D(15,16,17,22) 179.9843 calculate D2E/DX2 analytically ! ! D58 D(23,16,17,18) 179.8585 calculate D2E/DX2 analytically ! ! D59 D(23,16,17,22) -0.1165 calculate D2E/DX2 analytically ! ! D60 D(16,17,18,19) 0.0342 calculate D2E/DX2 analytically ! ! D61 D(16,17,18,21) 179.984 calculate D2E/DX2 analytically ! ! D62 D(22,17,18,19) -179.9908 calculate D2E/DX2 analytically ! ! D63 D(22,17,18,21) -0.041 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,14) -0.0173 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,20) 179.8422 calculate D2E/DX2 analytically ! ! D66 D(21,18,19,14) -179.9672 calculate D2E/DX2 analytically ! ! D67 D(21,18,19,20) -0.1077 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 0.123005 -0.055330 0.103035 2 6 0 0.015420 0.036442 1.620670 3 6 0 1.144341 0.251509 2.396596 4 6 0 1.044770 0.374949 3.774603 5 6 0 -0.191561 0.287829 4.388921 6 6 0 -1.327645 0.081303 3.619915 7 6 0 -1.224861 -0.041519 2.246291 8 1 0 -2.112415 -0.196109 1.658861 9 1 0 -2.292171 0.016924 4.090949 10 1 0 -0.272683 0.383209 5.456908 11 1 0 1.929656 0.543943 4.361861 12 1 0 2.108672 0.335884 1.925426 13 6 0 -0.599581 -1.304869 -0.421113 14 6 0 -0.013422 -2.668790 -0.261141 15 6 0 1.219403 -2.899391 0.339958 16 6 0 1.717307 -4.187538 0.443175 17 6 0 0.986999 -5.253542 -0.054058 18 6 0 -0.244105 -5.033810 -0.655305 19 6 0 -0.740543 -3.749019 -0.758016 20 1 0 -1.689693 -3.564539 -1.222668 21 1 0 -0.811304 -5.861074 -1.041701 22 1 0 1.374761 -6.253338 0.026436 23 1 0 2.670017 -4.356234 0.911206 24 1 0 1.795507 -2.088196 0.739995 25 8 0 -1.659385 -1.149241 -0.960531 26 8 0 -0.410859 1.071178 -0.514944 27 1 0 -1.259830 0.834473 -0.873392 28 1 0 1.169577 -0.112204 -0.170745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524210 0.000000 3 C 2.529368 1.386643 0.000000 4 C 3.809882 2.411136 1.387103 0.000000 5 C 4.311094 2.787337 2.399023 1.383289 0.000000 6 C 3.806770 2.408902 2.763366 2.395518 1.387340 7 C 2.531893 1.391321 2.391981 2.767744 2.401467 8 H 2.727181 2.140845 3.369135 3.843213 3.372996 9 H 4.662806 3.380478 3.838682 3.370969 2.138864 10 H 5.386357 3.862638 3.375028 2.136796 1.075302 11 H 4.664838 3.381713 2.136470 1.075386 2.136793 12 H 2.723423 2.136409 1.076593 2.133745 3.370784 13 C 1.535646 2.519171 3.661019 4.809336 5.083266 14 C 2.642236 3.295501 4.114867 5.164431 5.513293 15 C 3.057270 3.421829 3.763451 4.748535 5.342592 16 C 4.442143 4.703714 4.883573 5.689201 6.264311 17 C 5.271866 5.633171 6.027939 6.807488 7.199712 18 C 5.049268 5.563710 6.259112 7.109146 7.332586 19 C 3.889790 4.534242 5.432182 6.382719 6.564182 20 H 4.166283 4.894798 5.974366 6.926008 6.969582 21 H 5.990827 6.523219 7.280804 8.095047 8.227074 22 H 6.323611 6.629534 6.927033 7.621800 8.016951 23 H 5.063416 5.181296 5.075960 5.764075 6.469192 24 H 2.708417 2.908331 2.939824 3.979892 4.786293 25 O 2.346215 3.297486 4.592742 5.661899 5.730298 26 O 1.391377 2.411066 3.401113 4.582991 4.970877 27 H 1.912431 2.912639 4.100331 5.208282 5.397403 28 H 1.083283 2.136198 2.593099 3.977269 4.775278 6 7 8 9 10 6 C 0.000000 7 C 1.382929 0.000000 8 H 2.130388 1.075511 0.000000 9 H 1.075328 2.131979 2.448009 0.000000 10 H 2.139775 3.375663 4.259740 2.465429 0.000000 11 H 3.372614 3.843095 4.918559 4.263211 2.464804 12 H 3.839840 3.370137 4.262821 4.915144 4.259630 13 C 4.333757 3.016964 2.800769 4.997070 6.124345 14 C 4.934854 3.828492 3.769129 5.598790 6.486756 15 C 5.111761 4.216155 4.488680 5.908128 6.259789 16 C 6.130775 5.394168 5.663583 6.860005 7.070312 17 C 6.878679 6.111392 6.173985 7.464037 7.983139 18 C 6.753957 5.856971 5.678847 7.227131 8.167256 19 C 5.846566 4.796456 4.510710 6.332641 7.477934 20 H 6.072384 4.966027 4.452890 6.436178 7.887292 21 H 7.570278 6.696950 6.409193 7.942790 9.028461 22 H 7.768124 7.090309 7.177411 8.323631 8.732002 23 H 6.558211 5.963999 6.382576 7.338841 7.196194 24 H 4.770193 3.947206 4.438036 5.689424 5.712664 25 O 4.754447 3.420463 2.823988 5.222816 6.742023 26 O 4.349414 3.086278 3.037554 5.085769 6.012937 27 H 4.556498 3.240526 2.863792 5.136030 6.422679 28 H 4.543419 3.402997 3.758452 5.492032 5.830611 11 12 13 14 15 11 H 0.000000 12 H 2.451846 0.000000 13 C 5.717691 3.941186 0.000000 14 C 5.955615 4.279302 1.493136 0.000000 15 C 5.341977 3.710999 2.535829 1.390811 0.000000 16 C 6.147203 4.776148 3.797992 2.407920 1.384878 17 C 7.348454 6.034749 4.271297 2.779328 2.398184 18 C 7.810795 6.405416 3.753160 2.408713 2.772752 19 C 7.195320 5.657325 2.471284 1.393731 2.401834 20 H 7.820888 6.288989 2.633808 2.129974 3.368541 21 H 8.816779 7.465413 4.603147 3.381799 3.847638 22 H 8.081265 6.896567 5.346557 3.854703 3.372150 23 H 6.038782 4.833190 4.666494 3.379749 2.133775 24 H 4.479293 2.716521 2.774566 2.147460 1.072363 25 O 6.638971 4.973187 1.199323 2.346779 3.611331 26 O 5.434999 3.583866 2.385376 3.769580 4.376531 27 H 6.137190 4.407809 2.284135 3.768453 4.643334 28 H 4.642496 2.340217 2.148267 2.818473 2.834027 16 17 18 19 20 16 C 0.000000 17 C 1.384541 0.000000 18 C 2.402076 1.387587 0.000000 19 C 2.770593 2.396570 1.381190 0.000000 20 H 3.843281 3.373880 2.137845 1.072763 0.000000 21 H 3.376307 2.139726 1.074887 2.132196 2.465439 22 H 2.135073 1.075375 2.138398 3.370681 4.263893 23 H 1.074787 2.137626 3.377155 3.845378 4.918056 24 H 2.121663 3.362086 3.844935 3.381408 4.263597 25 O 4.754333 4.966923 4.145607 2.764802 2.429671 26 O 5.753362 6.493728 6.108877 4.837569 4.860675 27 H 5.984755 6.540908 5.959530 4.614258 4.433744 28 H 4.157554 5.145902 5.143491 4.149683 4.604409 21 22 23 24 25 21 H 0.000000 22 H 2.464481 0.000000 23 H 4.265909 2.461607 0.000000 24 H 4.919808 4.246716 2.436817 0.000000 25 O 4.788236 6.019298 5.703676 3.963546 0.000000 26 O 6.963759 7.558443 6.401757 4.052723 2.586044 27 H 6.712664 7.614974 6.750698 4.525494 2.025428 28 H 6.142635 6.147724 4.629658 2.264019 3.114840 26 27 28 26 O 0.000000 27 H 0.951455 0.000000 28 H 2.004156 2.700357 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 0.661883 1.205353 -0.925458 2 6 0 1.625431 0.201207 -0.303783 3 6 0 2.164237 -0.824686 -1.065367 4 6 0 3.071797 -1.716547 -0.513122 5 6 0 3.451904 -1.585345 0.810432 6 6 0 2.924584 -0.556856 1.577800 7 6 0 2.019826 0.330510 1.024188 8 1 0 1.621089 1.127514 1.626283 9 1 0 3.219260 -0.446833 2.606095 10 1 0 4.155351 -2.274718 1.241944 11 1 0 3.482315 -2.505284 -1.117954 12 1 0 1.885709 -0.925062 -2.100452 13 6 0 -0.600364 1.356438 -0.063998 14 6 0 -1.657876 0.302628 -0.039335 15 6 0 -1.589771 -0.858987 -0.801152 16 6 0 -2.612078 -1.791669 -0.747497 17 6 0 -3.709321 -1.569510 0.067154 18 6 0 -3.786454 -0.413784 0.831187 19 6 0 -2.766687 0.516211 0.777615 20 1 0 -2.814577 1.415173 1.361049 21 1 0 -4.638230 -0.240776 1.463586 22 1 0 -4.502663 -2.294346 0.107806 23 1 0 -2.549701 -2.687403 -1.338207 24 1 0 -0.743783 -1.053942 -1.430642 25 8 0 -0.706620 2.351346 0.597245 26 8 0 1.257077 2.453170 -1.082382 27 1 0 0.921750 3.025905 -0.400622 28 1 0 0.377163 0.853855 -1.909778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8599429 0.3665688 0.3074894 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 264 basis functions, 496 primitive gaussians, 264 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1013.3496436715 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 264 RedAO= T NBF= 264 NBsUse= 264 1.00D-06 NBFU= 264 Initial guess read from the checkpoint file: /tmp/webmo-5066/134085/Gau-14370.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -686.870199876 A.U. after 1 cycles Convg = 0.1631D-08 -V/T = 2.0012 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 0.10103676D+02 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.88D-13 3.33D-08 XBig12= 5.01D+01 3.35D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.88D-13 3.33D-08 XBig12= 4.60D+00 3.73D-01. 3 vectors produced by pass 2 Test12= 3.88D-13 3.33D-08 XBig12= 4.85D-01 1.82D-01. 3 vectors produced by pass 3 Test12= 3.88D-13 3.33D-08 XBig12= 4.42D-02 3.87D-02. 3 vectors produced by pass 4 Test12= 3.88D-13 3.33D-08 XBig12= 6.43D-03 2.46D-02. 3 vectors produced by pass 5 Test12= 3.88D-13 3.33D-08 XBig12= 7.82D-04 8.71D-03. 3 vectors produced by pass 6 Test12= 3.88D-13 3.33D-08 XBig12= 9.04D-05 2.34D-03. 3 vectors produced by pass 7 Test12= 3.88D-13 3.33D-08 XBig12= 8.62D-06 6.22D-04. 3 vectors produced by pass 8 Test12= 3.88D-13 3.33D-08 XBig12= 7.78D-07 1.29D-04. 3 vectors produced by pass 9 Test12= 3.88D-13 3.33D-08 XBig12= 5.69D-08 5.29D-05. 3 vectors produced by pass 10 Test12= 3.88D-13 3.33D-08 XBig12= 4.98D-09 1.20D-05. 3 vectors produced by pass 11 Test12= 3.88D-13 3.33D-08 XBig12= 5.28D-10 6.85D-06. 3 vectors produced by pass 12 Test12= 3.88D-13 3.33D-08 XBig12= 2.33D-11 8.82D-07. 3 vectors produced by pass 13 Test12= 3.88D-13 3.33D-08 XBig12= 1.58D-12 1.74D-07. 2 vectors produced by pass 14 Test12= 3.88D-13 3.33D-08 XBig12= 1.34D-13 6.15D-08. Inverted reduced A of dimension 44 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=5. Will reuse 3 saved solutions. 81 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 8.03D-02 9.75D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 8.25D-03 1.67D-02. 81 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 1.45D-04 1.86D-03. 81 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 1.67D-06 1.60D-04. 81 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.19D-08 1.06D-05. 81 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 8.44D-11 8.53D-07. 81 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 4.78D-13 5.47D-08. 17 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 2.51D-15 3.92D-09. Inverted reduced A of dimension 584 with in-core refinement. Isotropic polarizability for W= 0.000000 130.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.56990 -20.55355 -11.34388 -11.29614 -11.25515 Alpha occ. eigenvalues -- -11.25226 -11.25167 -11.24778 -11.24468 -11.24343 Alpha occ. eigenvalues -- -11.24287 -11.23723 -11.23601 -11.23535 -11.23439 Alpha occ. eigenvalues -- -11.23362 -1.42408 -1.36241 -1.17250 -1.16033 Alpha occ. eigenvalues -- -1.06243 -1.03725 -1.03156 -1.01986 -0.95515 Alpha occ. eigenvalues -- -0.86923 -0.84265 -0.83472 -0.81314 -0.77135 Alpha occ. eigenvalues -- -0.73711 -0.71203 -0.69613 -0.66536 -0.65606 Alpha occ. eigenvalues -- -0.64282 -0.62995 -0.62430 -0.60774 -0.60351 Alpha occ. eigenvalues -- -0.59159 -0.58368 -0.55943 -0.53347 -0.52331 Alpha occ. eigenvalues -- -0.51683 -0.50799 -0.50360 -0.50250 -0.49510 Alpha occ. eigenvalues -- -0.44827 -0.42222 -0.35342 -0.34761 -0.33802 Alpha occ. eigenvalues -- -0.33179 Alpha virt. eigenvalues -- 0.07901 0.12968 0.13953 0.14258 0.20751 Alpha virt. eigenvalues -- 0.23091 0.24142 0.25899 0.27851 0.29076 Alpha virt. eigenvalues -- 0.30083 0.31000 0.31322 0.33247 0.33792 Alpha virt. eigenvalues -- 0.34614 0.35517 0.35902 0.36928 0.41363 Alpha virt. eigenvalues -- 0.43624 0.43980 0.45065 0.47183 0.47609 Alpha virt. eigenvalues -- 0.47780 0.50534 0.51300 0.52628 0.54165 Alpha virt. eigenvalues -- 0.55416 0.60213 0.65495 0.70154 0.71948 Alpha virt. eigenvalues -- 0.72745 0.73393 0.74744 0.75587 0.77086 Alpha virt. eigenvalues -- 0.77574 0.78333 0.79207 0.79455 0.80542 Alpha virt. eigenvalues -- 0.81375 0.81769 0.82574 0.82778 0.83258 Alpha virt. eigenvalues -- 0.83496 0.83973 0.84159 0.86578 0.87349 Alpha virt. eigenvalues -- 0.87596 0.89033 0.90925 0.91345 0.93415 Alpha virt. eigenvalues -- 0.97386 0.97794 1.00428 1.02046 1.03923 Alpha virt. eigenvalues -- 1.06229 1.08003 1.08912 1.09392 1.10027 Alpha virt. eigenvalues -- 1.10800 1.11237 1.11815 1.12478 1.12801 Alpha virt. eigenvalues -- 1.13322 1.15094 1.16954 1.17406 1.19612 Alpha virt. eigenvalues -- 1.20306 1.20658 1.21666 1.22816 1.25123 Alpha virt. eigenvalues -- 1.27222 1.27820 1.30035 1.31394 1.32522 Alpha virt. eigenvalues -- 1.33969 1.35959 1.37937 1.38642 1.40181 Alpha virt. eigenvalues -- 1.42024 1.43734 1.45245 1.45905 1.48843 Alpha virt. eigenvalues -- 1.50236 1.52506 1.55613 1.57988 1.61979 Alpha virt. eigenvalues -- 1.64736 1.66076 1.68333 1.68642 1.69770 Alpha virt. eigenvalues -- 1.71332 1.72251 1.74504 1.75345 1.75933 Alpha virt. eigenvalues -- 1.76372 1.77560 1.78127 1.79172 1.81948 Alpha virt. eigenvalues -- 1.86571 1.91363 1.98051 2.02697 2.04025 Alpha virt. eigenvalues -- 2.05101 2.07272 2.08928 2.11135 2.12463 Alpha virt. eigenvalues -- 2.14639 2.17133 2.18194 2.18809 2.21198 Alpha virt. eigenvalues -- 2.23870 2.26287 2.27337 2.29928 2.31682 Alpha virt. eigenvalues -- 2.32234 2.34294 2.38611 2.39507 2.40279 Alpha virt. eigenvalues -- 2.41091 2.45168 2.45622 2.46376 2.47009 Alpha virt. eigenvalues -- 2.47529 2.48637 2.50129 2.52891 2.54804 Alpha virt. eigenvalues -- 2.59646 2.61178 2.63083 2.63404 2.64833 Alpha virt. eigenvalues -- 2.67042 2.68178 2.70111 2.73572 2.78633 Alpha virt. eigenvalues -- 2.85048 2.89339 2.90244 2.91233 2.93527 Alpha virt. eigenvalues -- 2.93795 2.95407 2.97206 3.01451 3.04045 Alpha virt. eigenvalues -- 3.04447 3.09283 3.11072 3.11555 3.11810 Alpha virt. eigenvalues -- 3.12332 3.13681 3.15732 3.22426 3.26763 Alpha virt. eigenvalues -- 3.30824 3.37522 3.39602 3.45799 3.55922 Alpha virt. eigenvalues -- 3.82314 3.83111 4.29262 4.47249 4.51385 Alpha virt. eigenvalues -- 4.52862 4.53340 4.54872 4.57661 4.60533 Alpha virt. eigenvalues -- 4.73755 4.75746 4.78644 4.80860 4.86423 Alpha virt. eigenvalues -- 5.01471 5.14514 5.15930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.838749 0.280962 -0.033415 0.003125 0.000077 0.002156 2 C 0.280962 4.962279 0.574098 -0.036640 -0.034593 -0.036899 3 C -0.033415 0.574098 4.917902 0.539741 -0.042038 -0.039604 4 C 0.003125 -0.036640 0.539741 4.887743 0.556145 -0.040935 5 C 0.000077 -0.034593 -0.042038 0.556145 4.887597 0.548784 6 C 0.002156 -0.036899 -0.039604 -0.040935 0.548784 4.888344 7 C -0.037979 0.519671 -0.043463 -0.038187 -0.043666 0.542038 8 H -0.002578 -0.033342 0.002608 0.000170 0.002407 -0.025005 9 H -0.000094 0.002039 0.000237 0.002646 -0.030347 0.384019 10 H 0.000006 0.000208 0.002697 -0.030959 0.383351 -0.030598 11 H -0.000098 0.002432 -0.030566 0.383277 -0.030480 0.002628 12 H -0.003341 -0.033810 0.381167 -0.029000 0.002612 0.000134 13 C 0.361836 -0.042026 0.001200 -0.000109 0.000008 0.000123 14 C -0.097874 0.008415 0.000141 -0.000014 0.000005 -0.000067 15 C -0.000203 -0.002512 -0.002139 -0.000066 0.000013 -0.000012 16 C 0.000005 -0.000051 0.000002 0.000000 0.000000 0.000001 17 C -0.000014 0.000004 0.000001 0.000000 0.000000 0.000000 18 C 0.000013 -0.000007 -0.000001 0.000000 0.000000 0.000000 19 C 0.004700 -0.000249 0.000010 0.000000 0.000000 -0.000003 20 H 0.000250 -0.000013 0.000000 0.000000 0.000000 0.000000 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 -0.000003 -0.000005 0.000000 0.000000 0.000000 24 H 0.001198 0.000942 0.003662 0.000091 -0.000015 -0.000038 25 O -0.067338 -0.006549 -0.000066 0.000001 0.000000 0.000103 26 O 0.256813 -0.075423 -0.001236 0.000026 -0.000011 0.000352 27 H -0.031505 0.000932 -0.000169 0.000004 -0.000001 0.000037 28 H 0.429113 -0.071853 -0.004397 0.000421 -0.000053 0.000071 7 8 9 10 11 12 1 C -0.037979 -0.002578 -0.000094 0.000006 -0.000098 -0.003341 2 C 0.519671 -0.033342 0.002039 0.000208 0.002432 -0.033810 3 C -0.043463 0.002608 0.000237 0.002697 -0.030566 0.381167 4 C -0.038187 0.000170 0.002646 -0.030959 0.383277 -0.029000 5 C -0.043666 0.002407 -0.030347 0.383351 -0.030480 0.002612 6 C 0.542038 -0.025005 0.384019 -0.030598 0.002628 0.000134 7 C 4.951549 0.376483 -0.030522 0.002743 0.000199 0.002859 8 H 0.376483 0.451486 -0.001402 -0.000112 0.000011 -0.000116 9 H -0.030522 -0.001402 0.468893 -0.001646 -0.000115 0.000011 10 H 0.002743 -0.000112 -0.001646 0.471884 -0.001702 -0.000116 11 H 0.000199 0.000011 -0.000115 -0.001702 0.472139 -0.001693 12 H 0.002859 -0.000116 0.000011 -0.000116 -0.001693 0.478239 13 C -0.007418 0.002056 -0.000006 0.000000 0.000001 0.000075 14 C 0.000854 0.000131 -0.000001 0.000000 0.000000 0.000026 15 C -0.000218 -0.000059 0.000000 0.000000 -0.000001 -0.000173 16 C 0.000005 0.000001 0.000000 0.000000 0.000000 -0.000005 17 C 0.000001 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 -0.000096 -0.000007 0.000000 0.000000 0.000000 0.000000 20 H -0.000003 0.000004 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 24 H -0.000046 -0.000004 0.000000 0.000000 0.000001 0.000453 25 O 0.001709 0.004024 0.000000 0.000000 0.000000 -0.000001 26 O 0.007023 0.000690 0.000001 0.000000 0.000001 0.000089 27 H 0.001354 0.000241 -0.000001 0.000000 0.000000 -0.000005 28 H 0.005857 0.000074 0.000002 0.000000 -0.000002 0.002105 13 14 15 16 17 18 1 C 0.361836 -0.097874 -0.000203 0.000005 -0.000014 0.000013 2 C -0.042026 0.008415 -0.002512 -0.000051 0.000004 -0.000007 3 C 0.001200 0.000141 -0.002139 0.000002 0.000001 -0.000001 4 C -0.000109 -0.000014 -0.000066 0.000000 0.000000 0.000000 5 C 0.000008 0.000005 0.000013 0.000000 0.000000 0.000000 6 C 0.000123 -0.000067 -0.000012 0.000001 0.000000 0.000000 7 C -0.007418 0.000854 -0.000218 0.000005 0.000001 0.000000 8 H 0.002056 0.000131 -0.000059 0.000001 0.000000 0.000000 9 H -0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 12 H 0.000075 0.000026 -0.000173 -0.000005 0.000000 0.000000 13 C 4.479145 0.326379 -0.029767 0.002856 -0.000108 0.002739 14 C 0.326379 5.028437 0.537286 -0.033325 -0.031201 -0.041064 15 C -0.029767 0.537286 4.923257 0.542004 -0.044361 -0.036229 16 C 0.002856 -0.033325 0.542004 4.897259 0.554115 -0.042130 17 C -0.000108 -0.031201 -0.044361 0.554115 4.871992 0.542899 18 C 0.002739 -0.041064 -0.036229 -0.042130 0.542899 4.921930 19 C -0.033817 0.533580 -0.049864 -0.035231 -0.042341 0.534506 20 H -0.004991 -0.025886 0.002993 0.000042 0.002346 -0.029417 21 H -0.000085 0.002038 0.000218 0.002524 -0.030499 0.384608 22 H 0.000005 0.000247 0.002748 -0.030097 0.382529 -0.030072 23 H -0.000074 0.001648 -0.029339 0.384397 -0.029163 0.002460 24 H -0.003305 -0.031006 0.373862 -0.026821 0.002538 0.000105 25 O 0.535211 -0.085625 0.002479 -0.000047 -0.000011 0.000773 26 O -0.034104 0.003784 -0.000071 -0.000001 0.000000 0.000000 27 H -0.013908 0.001755 -0.000054 0.000000 0.000000 0.000000 28 H -0.048503 0.003306 -0.001288 0.000046 0.000003 -0.000012 19 20 21 22 23 24 1 C 0.004700 0.000250 0.000001 0.000000 0.000003 0.001198 2 C -0.000249 -0.000013 0.000000 0.000000 -0.000003 0.000942 3 C 0.000010 0.000000 0.000000 0.000000 -0.000005 0.003662 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000091 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000015 6 C -0.000003 0.000000 0.000000 0.000000 0.000000 -0.000038 7 C -0.000096 -0.000003 0.000000 0.000000 0.000000 -0.000046 8 H -0.000007 0.000004 0.000000 0.000000 0.000000 -0.000004 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 12 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000453 13 C -0.033817 -0.004991 -0.000085 0.000005 -0.000074 -0.003305 14 C 0.533580 -0.025886 0.002038 0.000247 0.001648 -0.031006 15 C -0.049864 0.002993 0.000218 0.002748 -0.029339 0.373862 16 C -0.035231 0.000042 0.002524 -0.030097 0.384397 -0.026821 17 C -0.042341 0.002346 -0.030499 0.382529 -0.029163 0.002538 18 C 0.534506 -0.029417 0.384608 -0.030072 0.002460 0.000105 19 C 4.903833 0.377008 -0.029195 0.002411 0.000264 0.002735 20 H 0.377008 0.420419 -0.001266 -0.000097 0.000010 -0.000099 21 H -0.029195 -0.001266 0.461034 -0.001564 -0.000109 0.000010 22 H 0.002411 -0.000097 -0.001564 0.462766 -0.001558 -0.000112 23 H 0.000264 0.000010 -0.000109 -0.001558 0.461798 -0.001378 24 H 0.002735 -0.000099 0.000010 -0.000112 -0.001378 0.454854 25 O 0.002162 0.008726 0.000002 0.000000 0.000000 0.000025 26 O -0.000031 0.000001 0.000000 0.000000 0.000000 0.000033 27 H -0.000057 -0.000008 0.000000 0.000000 0.000000 -0.000003 28 H -0.000184 -0.000008 0.000000 0.000000 -0.000003 0.000275 25 26 27 28 1 C -0.067338 0.256813 -0.031505 0.429113 2 C -0.006549 -0.075423 0.000932 -0.071853 3 C -0.000066 -0.001236 -0.000169 -0.004397 4 C 0.000001 0.000026 0.000004 0.000421 5 C 0.000000 -0.000011 -0.000001 -0.000053 6 C 0.000103 0.000352 0.000037 0.000071 7 C 0.001709 0.007023 0.001354 0.005857 8 H 0.004024 0.000690 0.000241 0.000074 9 H 0.000000 0.000001 -0.000001 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 0.000000 -0.000002 12 H -0.000001 0.000089 -0.000005 0.002105 13 C 0.535211 -0.034104 -0.013908 -0.048503 14 C -0.085625 0.003784 0.001755 0.003306 15 C 0.002479 -0.000071 -0.000054 -0.001288 16 C -0.000047 -0.000001 0.000000 0.000046 17 C -0.000011 0.000000 0.000000 0.000003 18 C 0.000773 0.000000 0.000000 -0.000012 19 C 0.002162 -0.000031 -0.000057 -0.000184 20 H 0.008726 0.000001 -0.000008 -0.000008 21 H 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000003 24 H 0.000025 0.000033 -0.000003 0.000275 25 O 8.169720 -0.015041 0.028565 0.002414 26 O -0.015041 8.391439 0.258047 -0.041345 27 H 0.028565 0.258047 0.276826 0.004704 28 H 0.002414 -0.041345 0.004704 0.533626 Mulliken atomic charges: 1 1 C 0.095433 2 C 0.021991 3 C -0.226366 4 C -0.197480 5 C -0.199795 6 C -0.195627 7 C -0.210747 8 H 0.222241 9 H 0.206285 10 H 0.204246 11 H 0.203969 12 H 0.200490 13 C 0.506587 14 C -0.101970 15 C -0.188506 16 C -0.215550 17 C -0.178730 18 C -0.211104 19 C -0.170135 20 H 0.249988 21 H 0.212284 22 H 0.212794 23 H 0.211052 24 H 0.222042 25 O -0.581236 26 O -0.751035 27 H 0.473245 28 H 0.185633 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.281066 2 C 0.021991 3 C -0.025875 4 C 0.006489 5 C 0.004451 6 C 0.010658 7 C 0.011493 13 C 0.506587 14 C -0.101970 15 C 0.033537 16 C -0.004498 17 C 0.034064 18 C 0.001180 19 C 0.079853 25 O -0.581236 26 O -0.277790 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.535698 2 C -0.066058 3 C -0.055385 4 C -0.012018 5 C -0.021940 6 C 0.002083 7 C -0.081031 8 H 0.051548 9 H 0.019281 10 H 0.021328 11 H 0.018725 12 H 0.028377 13 C 1.034687 14 C -0.284505 15 C 0.030689 16 C -0.113616 17 C 0.075941 18 C -0.086547 19 C 0.019939 20 H 0.078091 21 H 0.024537 22 H 0.026075 23 H 0.028155 24 H 0.048882 25 O -0.890007 26 O -0.757125 27 H 0.368593 28 H -0.044397 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.491301 2 C -0.066058 3 C -0.027008 4 C 0.006706 5 C -0.000611 6 C 0.021365 7 C -0.029483 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 1.034687 14 C -0.284505 15 C 0.079571 16 C -0.085461 17 C 0.102016 18 C -0.062010 19 C 0.098029 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 O -0.890007 26 O -0.388532 27 H 0.000000 28 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3727.5039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5475 Y= -3.6179 Z= 0.1910 Tot= 3.9396 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.4866 YY= -95.0525 ZZ= -89.4931 XY= -1.9693 XZ= 2.2229 YZ= 5.5006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5241 YY= -5.0418 ZZ= 0.5176 XY= -1.9693 XZ= 2.2229 YZ= 5.5006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.6992 YYY= -2.5422 ZZZ= 2.0697 XYY= -1.5618 XXY= -34.5404 XXZ= 30.0110 XZZ= 8.5496 YZZ= -2.4455 YYZ= -2.2607 XYZ= 4.6120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3220.7784 YYYY= -1124.6305 ZZZZ= -517.0670 XXXY= -11.8919 XXXZ= -46.5240 YYYX= 20.0526 YYYZ= 29.1789 ZZZX= 7.7962 ZZZY= 15.8363 XXYY= -681.2155 XXZZ= -620.5672 YYZZ= -293.3491 XXYZ= 15.9582 YYXZ= 27.2603 ZZXY= -22.5282 N-N= 1.013349643671D+03 E-N=-3.632168994793D+03 KE= 6.860660992035D+02 Exact polarizability: 144.561 -5.926 134.224 -4.781 21.099 112.994 Approx polarizability: 122.825 -6.660 136.705 -6.352 25.310 123.548 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 --- -1.1616 -0.8695 -0.5877 -0.0006 -0.0005 0.0007 Low frequencies --- 25.1974 35.1342 53.7858 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 25.1974 35.1342 53.7858 Red. masses -- 3.9256 5.0707 4.2038 Frc consts -- 0.0015 0.0037 0.0072 IR Inten -- 0.0942 0.2776 0.2050 Raman Activ -- 7.2918 9.7419 8.1218 Depolar (P) -- 0.7326 0.7453 0.7499 Depolar (U) -- 0.8457 0.8540 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 -0.02 -0.06 0.03 -0.01 -0.07 -0.03 2 6 -0.01 0.02 0.00 0.03 -0.01 0.02 0.00 -0.03 0.01 3 6 -0.11 -0.07 0.06 -0.06 -0.10 0.06 0.16 0.06 -0.01 4 6 -0.15 -0.09 0.09 0.00 -0.04 0.06 0.20 0.11 0.01 5 6 -0.09 -0.02 0.06 0.15 0.09 0.00 0.09 0.08 0.05 6 6 0.01 0.08 0.01 0.24 0.17 -0.05 -0.07 -0.02 0.07 7 6 0.05 0.09 -0.03 0.18 0.12 -0.04 -0.11 -0.08 0.05 8 1 0.13 0.17 -0.07 0.25 0.18 -0.07 -0.23 -0.15 0.06 9 1 0.06 0.14 -0.01 0.36 0.28 -0.09 -0.17 -0.05 0.10 10 1 -0.12 -0.03 0.09 0.20 0.13 -0.01 0.12 0.12 0.06 11 1 -0.23 -0.17 0.13 -0.07 -0.11 0.09 0.32 0.19 0.00 12 1 -0.15 -0.13 0.07 -0.17 -0.20 0.10 0.24 0.08 -0.03 13 6 0.00 0.02 -0.04 0.01 -0.08 0.07 0.01 -0.04 -0.02 14 6 0.02 0.00 -0.03 -0.04 -0.04 0.02 -0.02 -0.01 -0.01 15 6 -0.05 0.09 -0.17 -0.07 -0.02 -0.01 -0.13 0.05 -0.11 16 6 -0.03 0.07 -0.15 -0.12 0.04 -0.08 -0.16 0.09 -0.10 17 6 0.07 -0.04 0.00 -0.14 0.07 -0.12 -0.08 0.06 0.01 18 6 0.14 -0.13 0.14 -0.11 0.05 -0.09 0.03 -0.01 0.12 19 6 0.11 -0.10 0.12 -0.06 0.00 -0.02 0.06 -0.04 0.11 20 1 0.16 -0.17 0.22 -0.03 -0.02 0.01 0.14 -0.09 0.19 21 1 0.21 -0.21 0.26 -0.13 0.08 -0.12 0.09 -0.03 0.21 22 1 0.08 -0.06 0.01 -0.19 0.12 -0.18 -0.11 0.09 0.01 23 1 -0.08 0.13 -0.26 -0.15 0.05 -0.11 -0.24 0.14 -0.19 24 1 -0.12 0.17 -0.29 -0.06 -0.04 0.01 -0.18 0.07 -0.19 25 8 -0.01 0.02 -0.04 0.06 -0.12 0.14 0.06 -0.05 0.01 26 8 0.03 0.03 0.01 -0.07 -0.04 -0.02 -0.03 -0.08 -0.12 27 1 -0.02 0.04 -0.02 0.00 -0.06 0.03 0.09 -0.08 -0.06 28 1 0.04 0.04 -0.03 -0.04 -0.09 0.04 -0.02 -0.12 -0.01 4 5 6 A A A Frequencies -- 103.9980 164.5465 167.6000 Red. masses -- 8.4671 4.7554 5.3063 Frc consts -- 0.0540 0.0759 0.0878 IR Inten -- 0.5494 0.2494 1.0289 Raman Activ -- 0.9787 1.0447 2.0241 Depolar (P) -- 0.6825 0.7141 0.7339 Depolar (U) -- 0.8113 0.8332 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.11 0.02 0.02 0.01 -0.10 -0.08 0.05 2 6 -0.03 -0.10 0.09 0.09 0.07 -0.01 -0.11 -0.08 0.07 3 6 -0.02 -0.06 0.04 0.07 0.07 -0.02 -0.10 -0.06 0.05 4 6 0.11 0.01 -0.06 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 5 6 0.24 0.04 -0.10 -0.07 -0.08 0.02 0.08 0.03 -0.05 6 6 0.20 -0.02 -0.03 -0.01 -0.04 0.01 0.04 -0.02 0.00 7 6 0.07 -0.09 0.06 0.08 0.04 -0.01 -0.06 -0.08 0.06 8 1 0.08 -0.11 0.09 0.11 0.06 -0.01 -0.07 -0.11 0.09 9 1 0.29 0.00 -0.06 -0.04 -0.08 0.02 0.10 -0.01 -0.02 10 1 0.36 0.12 -0.17 -0.16 -0.15 0.04 0.17 0.08 -0.10 11 1 0.13 0.06 -0.11 -0.05 -0.03 -0.01 -0.01 0.02 -0.05 12 1 -0.09 -0.06 0.06 0.09 0.10 -0.03 -0.16 -0.07 0.06 13 6 -0.10 0.04 -0.08 0.03 -0.04 0.04 -0.03 0.10 0.10 14 6 -0.07 0.01 -0.03 0.12 -0.14 0.19 -0.01 0.09 0.14 15 6 -0.09 0.02 -0.04 0.08 -0.11 0.14 0.11 0.14 0.08 16 6 -0.10 0.02 -0.01 -0.06 0.02 -0.04 0.16 0.08 -0.07 17 6 -0.06 0.01 0.04 -0.13 0.11 -0.16 0.09 -0.02 -0.14 18 6 -0.03 0.00 0.05 -0.02 0.02 -0.02 -0.01 -0.09 -0.05 19 6 -0.04 0.01 0.01 0.11 -0.10 0.16 -0.06 -0.02 0.09 20 1 -0.03 0.01 0.01 0.15 -0.13 0.20 -0.15 -0.06 0.15 21 1 0.00 -0.01 0.10 -0.05 0.08 -0.07 -0.07 -0.18 -0.10 22 1 -0.05 0.00 0.07 -0.25 0.24 -0.34 0.12 -0.06 -0.26 23 1 -0.12 0.03 -0.03 -0.12 0.07 -0.12 0.26 0.13 -0.14 24 1 -0.12 0.03 -0.08 0.11 -0.16 0.20 0.15 0.22 0.12 25 8 -0.27 0.19 -0.32 -0.12 0.07 -0.15 0.01 0.17 0.01 26 8 0.16 -0.08 0.28 -0.08 0.05 -0.05 -0.03 -0.15 -0.21 27 1 -0.18 0.02 0.03 -0.27 0.12 -0.20 0.16 -0.04 -0.21 28 1 0.10 0.04 0.06 -0.01 -0.04 0.04 -0.20 -0.18 0.12 7 8 9 A A A Frequencies -- 202.8938 272.3733 330.7562 Red. masses -- 5.4493 4.5721 5.8908 Frc consts -- 0.1322 0.1998 0.3797 IR Inten -- 5.7659 6.3611 3.3995 Raman Activ -- 6.5878 2.3496 1.8393 Depolar (P) -- 0.7494 0.6480 0.7141 Depolar (U) -- 0.8568 0.7864 0.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 -0.01 -0.04 -0.02 -0.07 -0.02 0.00 2 6 0.14 0.11 0.14 0.11 -0.04 -0.17 0.00 -0.08 -0.07 3 6 0.09 0.12 0.07 0.21 -0.05 -0.10 0.02 -0.17 0.01 4 6 -0.01 -0.02 -0.02 0.12 -0.07 0.05 0.07 -0.10 0.07 5 6 -0.01 -0.18 -0.01 -0.07 -0.08 0.11 0.12 -0.01 0.05 6 6 0.14 -0.15 0.05 -0.03 0.03 -0.03 0.00 -0.05 0.00 7 6 0.22 0.00 0.13 0.10 0.05 -0.18 -0.05 -0.12 -0.06 8 1 0.30 -0.02 0.22 0.11 0.13 -0.27 -0.10 -0.14 -0.06 9 1 0.16 -0.26 0.06 -0.12 0.09 -0.01 -0.05 0.02 0.01 10 1 -0.11 -0.32 -0.05 -0.20 -0.14 0.23 0.20 0.08 0.06 11 1 -0.11 -0.02 -0.09 0.16 -0.11 0.13 0.10 -0.12 0.10 12 1 0.06 0.21 0.07 0.31 -0.10 -0.13 0.03 -0.28 0.02 13 6 -0.04 0.02 -0.01 -0.03 0.02 0.05 -0.03 -0.05 0.01 14 6 -0.09 0.06 -0.10 -0.12 0.09 0.08 0.05 0.01 -0.03 15 6 -0.09 0.06 -0.09 -0.05 0.13 0.05 0.09 0.05 -0.06 16 6 -0.02 -0.01 0.00 0.03 0.05 -0.01 0.09 0.07 -0.02 17 6 0.03 -0.07 0.09 0.01 -0.08 -0.01 0.13 0.11 0.02 18 6 -0.02 -0.03 0.02 -0.10 -0.09 0.01 0.10 0.12 0.00 19 6 -0.09 0.04 -0.08 -0.17 0.01 0.06 0.09 0.10 -0.03 20 1 -0.11 0.06 -0.10 -0.27 -0.01 0.09 0.14 0.13 -0.07 21 1 0.01 -0.06 0.06 -0.13 -0.18 0.00 0.10 0.11 0.00 22 1 0.10 -0.14 0.19 0.07 -0.15 -0.03 0.14 0.11 0.06 23 1 0.00 -0.02 0.03 0.12 0.08 -0.04 0.04 0.06 -0.01 24 1 -0.11 0.09 -0.13 -0.02 0.21 0.07 0.09 0.08 -0.06 25 8 -0.06 0.02 -0.02 0.02 0.07 -0.01 -0.10 -0.03 -0.01 26 8 -0.17 0.06 -0.20 0.00 -0.03 0.09 -0.36 0.12 0.08 27 1 0.02 0.05 -0.10 -0.15 -0.02 0.01 -0.52 -0.02 0.13 28 1 0.08 -0.19 0.13 -0.08 0.06 -0.04 -0.08 0.02 -0.01 10 11 12 A A A Frequencies -- 383.2921 403.7138 427.5159 Red. masses -- 2.7636 2.4234 2.3831 Frc consts -- 0.2392 0.2327 0.2566 IR Inten -- 36.3271 74.3215 24.9464 Raman Activ -- 1.5801 0.8417 3.8341 Depolar (P) -- 0.1657 0.6352 0.2190 Depolar (U) -- 0.2844 0.7769 0.3593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 0.07 0.03 -0.03 -0.05 0.04 0.10 0.00 2 6 -0.03 -0.02 0.03 0.01 0.03 0.04 0.03 0.01 -0.05 3 6 0.01 0.07 -0.03 -0.06 0.01 0.04 -0.03 -0.09 0.01 4 6 0.01 0.06 -0.04 -0.02 0.03 -0.02 0.03 -0.04 0.03 5 6 -0.11 -0.01 -0.01 0.02 0.02 -0.03 0.09 0.02 0.01 6 6 -0.01 0.04 -0.01 -0.02 -0.03 0.02 -0.04 -0.05 0.01 7 6 0.05 0.08 -0.01 -0.01 0.01 0.06 -0.01 -0.05 -0.03 8 1 0.11 0.15 -0.06 0.01 0.01 0.06 -0.02 -0.05 -0.04 9 1 0.01 0.02 -0.01 -0.02 -0.08 0.02 -0.12 -0.06 0.03 10 1 -0.19 -0.08 0.02 0.06 0.05 -0.07 0.15 0.08 0.00 11 1 0.05 0.09 -0.05 -0.02 0.05 -0.05 0.04 -0.04 0.04 12 1 0.02 0.13 -0.04 -0.11 0.03 0.05 -0.06 -0.17 0.03 13 6 -0.01 -0.05 0.08 0.05 -0.05 -0.06 0.03 0.06 0.08 14 6 0.03 -0.02 -0.02 -0.03 0.02 0.03 0.03 -0.02 0.01 15 6 0.03 0.01 -0.06 -0.02 0.03 0.02 -0.03 -0.02 -0.02 16 6 0.03 0.03 -0.03 0.00 0.00 0.00 -0.05 -0.01 0.00 17 6 0.08 0.04 0.04 0.00 -0.03 -0.01 -0.03 -0.05 0.04 18 6 0.05 0.07 0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.02 19 6 0.04 0.06 -0.05 -0.05 0.00 0.03 -0.01 -0.02 -0.04 20 1 0.07 0.08 -0.09 -0.08 -0.01 0.04 -0.04 -0.01 -0.06 21 1 0.05 0.07 0.00 -0.05 -0.06 -0.02 -0.02 0.02 -0.02 22 1 0.10 0.02 0.10 0.01 -0.05 -0.02 -0.01 -0.07 0.08 23 1 -0.02 0.03 -0.03 0.04 0.01 -0.02 -0.06 0.00 -0.02 24 1 0.02 0.01 -0.08 -0.02 0.06 0.03 -0.06 -0.04 -0.05 25 8 -0.08 -0.04 0.05 0.22 -0.01 -0.09 -0.08 0.03 0.10 26 8 0.04 -0.18 0.04 -0.05 0.02 0.08 0.10 0.08 -0.09 27 1 -0.57 0.13 -0.52 -0.79 0.16 -0.40 -0.46 0.39 -0.62 28 1 -0.16 -0.16 0.11 0.12 -0.07 -0.07 -0.08 0.06 0.04 13 14 15 A A A Frequencies -- 451.9256 457.8685 480.4802 Red. masses -- 2.8992 2.7593 3.6016 Frc consts -- 0.3489 0.3408 0.4899 IR Inten -- 0.1457 4.1757 9.6796 Raman Activ -- 0.1515 0.1341 0.4523 Depolar (P) -- 0.3712 0.5001 0.3659 Depolar (U) -- 0.5414 0.6667 0.5358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.00 0.03 -0.02 0.07 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 3 6 0.03 0.03 -0.02 0.15 0.11 -0.06 -0.02 -0.01 -0.03 4 6 -0.05 -0.03 0.01 -0.14 -0.11 0.05 -0.03 0.01 -0.02 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.06 -0.02 6 6 0.03 0.03 -0.01 0.14 0.11 -0.05 -0.04 0.02 0.01 7 6 -0.05 -0.03 0.02 -0.15 -0.12 0.05 -0.02 0.01 0.00 8 1 -0.11 -0.08 0.03 -0.32 -0.25 0.11 -0.06 0.00 -0.02 9 1 0.08 0.07 -0.03 0.30 0.25 -0.11 -0.06 -0.01 0.02 10 1 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.07 -0.03 11 1 -0.10 -0.08 0.04 -0.31 -0.25 0.12 -0.03 -0.02 0.02 12 1 0.08 0.07 -0.03 0.32 0.25 -0.12 -0.06 -0.01 -0.02 13 6 0.02 -0.01 0.02 0.01 0.00 0.01 0.11 -0.05 0.14 14 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.14 -0.12 0.18 15 6 0.08 -0.09 0.14 -0.03 0.03 -0.04 -0.06 0.02 -0.08 16 6 -0.10 0.09 -0.15 0.02 -0.02 0.04 -0.08 0.02 -0.08 17 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.06 -0.12 0.15 18 6 0.09 -0.09 0.14 -0.03 0.03 -0.04 -0.06 0.05 -0.12 19 6 -0.10 0.09 -0.16 0.02 -0.02 0.04 -0.01 0.00 -0.07 20 1 -0.22 0.21 -0.35 0.04 -0.05 0.08 -0.09 0.08 -0.19 21 1 0.19 -0.19 0.30 -0.06 0.06 -0.09 -0.15 0.18 -0.27 22 1 0.01 -0.02 0.03 0.01 -0.01 0.02 0.16 -0.21 0.33 23 1 -0.20 0.20 -0.32 0.05 -0.04 0.07 -0.15 0.10 -0.20 24 1 0.20 -0.22 0.34 -0.06 0.07 -0.10 -0.18 0.09 -0.27 25 8 0.01 0.01 0.00 0.00 0.00 0.01 0.05 0.09 -0.08 26 8 0.00 0.01 0.00 0.02 0.00 0.00 -0.06 0.00 0.01 27 1 0.00 0.00 0.00 -0.21 0.10 -0.19 0.30 -0.14 0.29 28 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.09 16 17 18 A A A Frequencies -- 518.8181 572.1564 657.8379 Red. masses -- 6.0454 4.1453 4.6679 Frc consts -- 0.9588 0.7995 1.1902 IR Inten -- 3.8647 15.5606 47.5094 Raman Activ -- 1.7853 4.4252 0.4039 Depolar (P) -- 0.3708 0.3420 0.6485 Depolar (U) -- 0.5410 0.5096 0.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.09 0.08 -0.10 0.16 -0.20 0.01 -0.12 2 6 -0.13 -0.09 0.01 0.25 0.07 -0.05 0.01 0.21 -0.09 3 6 0.04 0.00 -0.01 0.01 -0.02 -0.09 0.05 0.14 0.10 4 6 0.07 0.03 0.01 -0.11 -0.07 -0.03 -0.09 -0.03 0.12 5 6 -0.05 -0.09 0.06 0.03 0.19 -0.09 0.23 -0.03 0.01 6 6 0.07 0.03 -0.03 -0.12 0.00 0.06 -0.06 -0.13 -0.05 7 6 0.02 -0.02 -0.04 -0.01 0.04 0.01 0.06 0.03 -0.07 8 1 0.11 0.05 -0.07 -0.23 -0.05 -0.02 0.00 -0.15 0.13 9 1 0.15 0.16 -0.06 -0.29 -0.20 0.12 -0.38 -0.24 0.05 10 1 -0.13 -0.14 0.10 0.10 0.24 -0.10 0.23 -0.03 0.01 11 1 0.17 0.10 -0.02 -0.25 -0.26 0.13 -0.44 -0.17 0.07 12 1 0.15 0.03 -0.05 -0.18 -0.08 -0.03 -0.02 -0.07 0.14 13 6 0.02 0.20 0.09 0.06 -0.02 0.11 -0.13 0.07 -0.03 14 6 0.06 0.04 -0.16 -0.06 0.08 -0.14 0.01 -0.06 0.02 15 6 -0.02 -0.14 -0.05 -0.01 0.00 -0.02 0.04 -0.06 -0.03 16 6 -0.08 -0.11 0.05 0.02 -0.05 0.06 -0.01 0.00 -0.04 17 6 -0.14 -0.03 -0.03 -0.06 0.04 -0.07 0.04 0.01 0.04 18 6 0.07 -0.06 -0.02 0.04 -0.04 0.04 -0.02 0.03 -0.01 19 6 0.12 -0.10 -0.12 0.02 -0.01 -0.02 0.02 -0.02 0.00 20 1 0.16 -0.13 -0.05 0.09 -0.09 0.10 0.05 0.02 -0.07 21 1 0.17 0.04 0.10 0.13 -0.09 0.18 -0.06 0.08 -0.08 22 1 -0.21 0.04 -0.02 -0.09 0.07 -0.11 0.04 0.02 0.05 23 1 -0.07 -0.16 0.12 0.10 -0.13 0.19 -0.11 0.02 -0.08 24 1 -0.06 -0.32 -0.04 0.03 -0.08 0.06 0.02 -0.04 -0.06 25 8 0.20 0.28 0.04 -0.01 0.06 -0.01 0.05 0.05 0.03 26 8 -0.12 -0.01 0.06 -0.05 -0.08 0.02 0.03 -0.14 0.07 27 1 -0.16 0.02 0.01 0.04 -0.08 0.05 0.03 -0.13 0.06 28 1 -0.28 0.02 0.13 -0.04 -0.15 0.21 -0.21 0.03 -0.13 19 20 21 A A A Frequencies -- 675.8651 678.7324 736.9508 Red. masses -- 6.3934 6.4349 6.0319 Frc consts -- 1.7207 1.7466 1.9301 IR Inten -- 0.1078 0.4818 9.5360 Raman Activ -- 6.2634 4.6974 1.8156 Depolar (P) -- 0.7269 0.7499 0.2849 Depolar (U) -- 0.8418 0.8571 0.4434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.07 -0.13 2 6 0.00 0.01 0.06 -0.01 -0.05 -0.12 0.03 -0.03 0.01 3 6 0.06 -0.04 0.10 -0.13 0.06 -0.24 0.02 0.01 -0.05 4 6 0.08 -0.12 -0.06 -0.17 0.26 0.11 -0.04 -0.01 -0.01 5 6 -0.02 -0.02 -0.06 0.01 0.05 0.12 0.00 0.05 -0.02 6 6 -0.06 0.03 -0.12 0.14 -0.05 0.27 0.01 -0.01 0.08 7 6 -0.07 0.11 0.05 0.15 -0.23 -0.09 0.05 0.01 0.04 8 1 -0.04 0.10 0.08 0.09 -0.19 -0.19 0.01 0.01 0.01 9 1 0.01 -0.03 -0.13 0.04 0.09 0.29 -0.02 -0.09 0.09 10 1 -0.03 0.07 0.09 0.03 -0.13 -0.22 -0.01 0.02 -0.07 11 1 0.08 -0.09 -0.11 -0.09 0.22 0.21 -0.06 -0.07 0.05 12 1 0.02 0.05 0.11 -0.03 -0.07 -0.25 -0.01 0.03 -0.04 13 6 0.00 0.01 -0.01 0.00 -0.03 0.00 0.02 0.13 -0.17 14 6 0.08 -0.06 -0.08 0.01 -0.04 -0.04 0.17 0.17 0.00 15 6 0.25 0.04 -0.12 0.12 0.01 -0.07 -0.03 0.14 0.20 16 6 0.06 0.29 0.14 0.04 0.13 0.06 -0.10 0.18 0.08 17 6 -0.08 0.06 0.09 -0.02 0.05 0.04 -0.15 -0.21 0.06 18 6 -0.27 -0.04 0.14 -0.14 -0.01 0.08 0.10 -0.06 -0.18 19 6 -0.05 -0.26 -0.12 -0.04 -0.11 -0.05 0.16 -0.08 -0.07 20 1 0.06 -0.22 -0.18 0.04 -0.09 -0.08 -0.08 -0.14 0.00 21 1 -0.21 0.12 0.18 -0.11 0.03 0.10 0.15 0.24 -0.20 22 1 0.11 -0.16 -0.16 0.07 -0.05 -0.09 -0.14 -0.22 0.07 23 1 -0.07 0.25 0.18 -0.03 0.10 0.09 0.11 0.34 -0.13 24 1 0.17 -0.11 -0.18 0.09 -0.04 -0.09 -0.12 -0.02 0.12 25 8 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.11 -0.06 0.09 26 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.08 0.05 27 1 -0.02 -0.02 0.02 0.00 0.02 -0.03 -0.18 -0.19 0.09 28 1 0.07 -0.03 -0.01 -0.04 0.04 0.00 0.13 -0.12 -0.15 22 23 24 A A A Frequencies -- 755.1899 772.1510 783.4551 Red. masses -- 3.4297 2.2577 1.7217 Frc consts -- 1.1525 0.7931 0.6226 IR Inten -- 5.7670 53.0491 57.7034 Raman Activ -- 2.9202 5.5333 0.4769 Depolar (P) -- 0.0805 0.1907 0.7468 Depolar (U) -- 0.1490 0.3204 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.01 -0.02 2 6 -0.04 0.06 -0.03 0.02 -0.07 0.04 0.10 0.06 -0.03 3 6 -0.03 0.05 0.07 0.05 -0.03 -0.07 -0.05 -0.05 0.01 4 6 0.00 0.06 0.05 -0.02 -0.08 -0.04 0.10 0.07 -0.04 5 6 0.04 -0.06 0.03 -0.03 0.08 -0.04 -0.05 -0.02 0.01 6 6 0.00 -0.01 -0.08 -0.02 -0.01 0.10 0.10 0.08 -0.02 7 6 -0.03 -0.02 -0.05 0.05 0.03 0.06 -0.04 -0.04 0.03 8 1 0.00 -0.06 0.03 0.07 0.11 -0.03 -0.38 -0.29 0.15 9 1 -0.05 0.06 -0.07 0.05 -0.08 0.09 -0.12 -0.12 0.07 10 1 0.02 -0.08 0.04 0.04 0.13 -0.08 -0.42 -0.32 0.14 11 1 -0.07 0.09 -0.04 0.06 -0.11 0.04 -0.13 -0.12 0.06 12 1 -0.02 -0.02 0.07 0.08 0.07 -0.09 -0.39 -0.31 0.12 13 6 0.10 -0.08 0.07 -0.10 0.10 -0.08 -0.03 0.04 -0.03 14 6 0.10 -0.01 0.09 0.02 -0.07 0.07 0.00 -0.01 0.01 15 6 -0.08 0.13 -0.05 0.00 -0.03 -0.04 0.01 -0.02 0.00 16 6 0.06 -0.02 0.17 0.04 -0.08 0.03 0.00 -0.01 0.00 17 6 -0.11 0.01 -0.10 0.02 0.03 -0.01 0.01 0.00 0.01 18 6 0.11 -0.10 0.09 0.02 -0.02 0.08 0.00 0.00 0.01 19 6 -0.03 0.05 -0.13 -0.03 0.02 -0.01 0.00 0.00 0.01 20 1 -0.24 0.17 -0.33 -0.18 0.22 -0.32 -0.03 0.04 -0.06 21 1 0.12 -0.02 0.08 -0.17 0.11 -0.20 -0.05 0.04 -0.07 22 1 -0.28 0.17 -0.39 -0.19 0.25 -0.34 -0.04 0.05 -0.06 23 1 0.13 0.04 0.10 -0.19 0.08 -0.23 -0.07 0.04 -0.08 24 1 -0.25 0.23 -0.32 -0.19 0.19 -0.36 -0.04 0.03 -0.08 25 8 -0.03 -0.04 -0.04 0.02 0.03 0.06 0.00 0.01 0.02 26 8 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 27 1 0.04 -0.03 0.03 -0.06 -0.01 -0.01 -0.04 -0.02 -0.01 28 1 -0.09 0.02 0.01 0.11 -0.02 -0.06 0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 850.3787 860.9846 926.9551 Red. masses -- 1.7727 2.0714 3.7571 Frc consts -- 0.7553 0.9047 1.9021 IR Inten -- 36.3203 19.2676 20.9241 Raman Activ -- 3.9566 1.9473 3.8189 Depolar (P) -- 0.0248 0.3729 0.6961 Depolar (U) -- 0.0483 0.5432 0.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.09 0.02 -0.03 -0.11 0.28 -0.12 -0.04 2 6 0.04 0.05 -0.02 0.14 0.11 -0.06 -0.05 -0.08 0.05 3 6 -0.04 0.01 0.03 -0.06 -0.04 0.02 -0.02 0.06 0.05 4 6 -0.02 0.03 0.03 -0.01 0.00 0.00 -0.06 0.12 0.06 5 6 -0.01 -0.05 0.03 -0.08 -0.06 0.02 0.07 0.00 0.01 6 6 -0.02 -0.01 -0.07 0.01 0.00 0.02 -0.03 0.00 -0.13 7 6 -0.04 -0.03 -0.05 -0.05 -0.04 0.05 0.00 -0.02 -0.11 8 1 0.04 0.01 -0.06 0.04 0.03 0.01 0.04 0.00 -0.12 9 1 0.10 0.20 -0.13 0.40 0.27 -0.12 -0.28 0.00 -0.06 10 1 0.19 0.11 -0.02 0.35 0.27 -0.16 -0.16 -0.19 0.09 11 1 0.13 0.20 -0.08 0.39 0.32 -0.15 -0.28 0.05 0.01 12 1 0.05 0.04 0.01 0.06 0.06 -0.02 0.07 0.09 0.03 13 6 0.01 -0.01 0.00 -0.02 0.05 0.00 0.07 0.13 -0.05 14 6 -0.06 0.06 -0.10 0.03 -0.03 0.05 0.05 0.00 0.03 15 6 0.04 -0.03 0.06 -0.01 -0.01 -0.04 0.01 -0.04 -0.03 16 6 0.01 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.07 -0.05 17 6 0.04 -0.04 0.07 -0.01 0.03 -0.02 0.02 0.04 -0.02 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 0.02 0.04 19 6 0.03 -0.03 0.05 -0.02 0.01 -0.01 -0.05 0.02 0.03 20 1 -0.05 0.05 -0.07 0.01 0.00 0.01 -0.04 0.02 0.04 21 1 -0.22 0.22 -0.36 0.06 -0.09 0.13 -0.06 -0.13 0.12 22 1 -0.19 0.18 -0.31 0.07 -0.05 0.12 0.09 -0.03 0.09 23 1 -0.25 0.26 -0.41 0.07 -0.13 0.15 -0.05 -0.15 0.05 24 1 -0.08 0.09 -0.14 0.03 -0.05 0.03 -0.01 -0.01 -0.07 25 8 0.01 -0.01 -0.01 -0.02 0.04 0.05 -0.06 0.06 0.10 26 8 -0.01 -0.01 0.00 -0.01 -0.06 0.03 -0.06 -0.02 0.00 27 1 0.02 0.02 -0.02 -0.06 -0.15 0.08 -0.22 -0.22 0.10 28 1 0.03 -0.05 0.10 0.04 -0.05 -0.12 0.48 -0.26 -0.04 28 29 30 A A A Frequencies -- 949.7512 957.9616 960.6340 Red. masses -- 3.8696 1.2508 1.2581 Frc consts -- 2.0566 0.6763 0.6841 IR Inten -- 4.7676 0.1530 0.2025 Raman Activ -- 7.1671 2.2582 3.1026 Depolar (P) -- 0.0487 0.6694 0.6830 Depolar (U) -- 0.0929 0.8020 0.8117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.30 0.00 0.00 -0.01 -0.01 0.00 -0.02 2 6 0.06 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.02 0.03 0.03 -0.01 -0.05 -0.04 0.02 4 6 -0.02 0.01 0.02 0.03 0.02 -0.01 -0.04 -0.04 0.01 5 6 -0.01 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.09 -0.03 -0.02 0.02 0.05 0.04 -0.01 7 6 0.00 -0.03 -0.10 -0.03 -0.02 0.02 0.05 0.04 -0.01 8 1 -0.14 -0.11 -0.09 0.20 0.16 -0.07 -0.30 -0.24 0.13 9 1 -0.09 0.11 -0.09 0.22 0.16 -0.07 -0.31 -0.26 0.13 10 1 0.13 0.13 0.06 0.01 0.01 -0.01 -0.02 -0.01 0.00 11 1 0.13 0.12 -0.03 -0.19 -0.16 0.07 0.30 0.23 -0.11 12 1 0.01 -0.03 -0.02 -0.21 -0.17 0.08 0.32 0.26 -0.11 13 6 -0.21 0.07 -0.21 0.00 0.00 0.00 0.01 -0.01 0.01 14 6 0.05 -0.08 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.02 0.03 0.03 -0.03 0.05 0.02 -0.02 0.03 16 6 -0.01 0.05 0.01 0.03 -0.03 0.04 0.02 -0.02 0.03 17 6 -0.05 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 0.01 -0.05 -0.03 0.03 -0.05 -0.02 0.02 -0.03 19 6 0.02 0.00 -0.03 -0.03 0.02 -0.04 -0.02 0.02 -0.03 20 1 -0.01 0.03 -0.09 0.17 -0.17 0.27 0.11 -0.11 0.19 21 1 0.22 -0.11 0.22 0.22 -0.22 0.35 0.13 -0.14 0.22 22 1 0.15 -0.18 0.27 0.03 -0.03 0.04 0.01 -0.01 0.01 23 1 0.16 -0.05 0.19 -0.18 0.18 -0.30 -0.13 0.13 -0.21 24 1 -0.09 0.11 -0.12 -0.19 0.19 -0.31 -0.12 0.12 -0.20 25 8 0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.12 0.25 -0.18 0.00 0.00 0.01 -0.01 -0.01 0.00 28 1 0.23 -0.12 0.29 0.00 0.01 -0.01 -0.03 0.01 -0.02 31 32 33 A A A Frequencies -- 1045.7781 1067.8952 1079.1025 Red. masses -- 1.4844 1.4984 4.4654 Frc consts -- 0.9565 1.0068 3.0636 IR Inten -- 0.7724 7.6164 72.1908 Raman Activ -- 0.9667 2.7357 20.1041 Depolar (P) -- 0.6802 0.6212 0.0817 Depolar (U) -- 0.8096 0.7664 0.1510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.11 0.11 2 6 0.06 0.04 -0.02 0.00 0.01 -0.01 0.01 0.06 -0.02 3 6 -0.08 -0.07 0.02 -0.01 0.00 -0.01 -0.06 -0.03 -0.10 4 6 0.02 0.01 -0.01 0.01 -0.01 0.00 0.04 -0.04 -0.02 5 6 0.08 0.05 -0.02 0.02 0.00 0.00 0.09 -0.05 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 7 6 -0.07 -0.05 0.03 -0.01 0.01 0.02 -0.05 0.05 0.06 8 1 0.38 0.32 -0.16 0.04 0.04 0.01 0.05 0.12 0.04 9 1 0.01 0.01 0.00 0.01 -0.01 0.02 0.06 0.09 0.01 10 1 -0.42 -0.34 0.16 -0.03 -0.05 0.01 -0.04 -0.13 0.13 11 1 -0.08 -0.07 0.03 0.01 -0.01 -0.01 0.01 -0.09 0.01 12 1 0.44 0.37 -0.16 0.04 0.04 -0.02 0.09 0.13 -0.16 13 6 -0.06 -0.01 0.02 0.07 0.00 0.00 0.20 0.10 -0.18 14 6 -0.03 -0.02 0.01 0.00 0.05 -0.05 0.18 0.06 0.00 15 6 0.00 0.00 0.00 0.05 -0.05 0.09 0.03 0.03 -0.08 16 6 0.00 0.02 0.02 -0.02 0.00 -0.05 0.00 -0.12 -0.05 17 6 -0.01 0.00 0.01 -0.04 0.04 -0.07 -0.02 -0.10 0.01 18 6 0.03 0.00 -0.02 -0.02 0.00 0.04 -0.15 0.04 0.10 19 6 0.01 -0.01 -0.01 0.02 -0.02 0.07 -0.06 0.12 0.07 20 1 0.02 -0.01 -0.01 -0.21 0.21 -0.30 0.01 0.03 0.24 21 1 0.05 0.01 0.00 -0.10 0.04 -0.07 -0.14 -0.10 0.18 22 1 -0.02 0.01 0.01 0.25 -0.26 0.37 -0.11 -0.03 -0.29 23 1 0.00 0.03 0.00 0.11 -0.13 0.16 -0.04 -0.06 -0.17 24 1 0.01 0.01 0.01 -0.30 0.27 -0.49 0.20 -0.21 0.21 25 8 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.08 -0.01 26 8 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.06 -0.10 0.03 27 1 0.02 0.00 0.00 0.01 0.01 0.00 0.11 0.12 -0.09 28 1 0.03 -0.01 -0.01 -0.13 0.05 0.02 -0.33 0.09 0.19 34 35 36 A A A Frequencies -- 1090.9965 1094.3773 1103.8242 Red. masses -- 6.1854 5.9077 1.3751 Frc consts -- 4.3377 4.1687 0.9872 IR Inten -- 1.5548 16.3197 0.0854 Raman Activ -- 9.2447 27.3388 0.6145 Depolar (P) -- 0.6086 0.0327 0.1145 Depolar (U) -- 0.7567 0.0633 0.2054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.04 -0.06 -0.04 0.00 0.00 0.00 2 6 -0.01 0.04 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 3 6 0.09 0.02 0.32 -0.04 -0.01 -0.16 0.06 0.05 -0.03 4 6 0.01 -0.04 -0.04 -0.01 0.05 0.03 -0.08 -0.06 0.02 5 6 -0.20 0.22 -0.13 0.09 -0.13 0.07 0.03 0.00 0.00 6 6 0.02 0.00 0.05 -0.02 -0.01 -0.04 0.06 0.05 -0.02 7 6 0.11 -0.25 -0.18 -0.04 0.15 0.10 -0.08 -0.04 0.03 8 1 0.16 -0.20 -0.23 -0.16 0.05 0.15 0.36 0.32 -0.16 9 1 0.03 -0.01 0.04 0.00 -0.01 -0.04 -0.32 -0.26 0.13 10 1 -0.29 0.17 -0.10 0.22 -0.05 0.00 -0.09 -0.09 0.04 11 1 0.06 0.01 -0.05 -0.11 -0.03 0.06 0.40 0.33 -0.17 12 1 0.10 0.05 0.32 -0.05 -0.06 -0.16 -0.34 -0.28 0.11 13 6 0.02 0.00 -0.02 -0.10 -0.05 0.08 0.00 0.00 0.00 14 6 0.02 0.01 -0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 15 6 0.17 -0.03 -0.12 0.26 -0.07 -0.18 0.01 0.00 -0.01 16 6 -0.01 0.00 0.00 -0.01 0.08 0.06 0.00 0.00 0.00 17 6 -0.15 -0.15 0.00 -0.23 -0.18 0.01 -0.01 -0.01 0.00 18 6 0.00 0.01 0.01 0.10 -0.02 -0.07 0.00 0.00 0.00 19 6 -0.02 0.18 0.13 -0.01 0.24 0.17 0.00 0.01 0.00 20 1 -0.04 0.19 0.13 -0.08 0.28 0.12 0.02 0.00 0.02 21 1 -0.02 0.00 0.01 0.10 0.00 -0.08 0.00 0.01 0.00 22 1 -0.14 -0.17 -0.01 -0.20 -0.22 0.13 -0.02 0.00 -0.02 23 1 0.00 0.00 -0.01 -0.05 0.08 0.05 0.01 -0.01 0.01 24 1 0.16 -0.07 -0.14 0.21 -0.07 -0.27 0.01 0.00 0.00 25 8 0.00 -0.01 0.00 0.01 0.04 0.01 0.00 0.00 0.00 26 8 -0.01 -0.02 0.01 0.02 0.05 -0.02 0.00 0.00 0.00 27 1 0.02 0.02 -0.02 -0.06 -0.06 0.04 0.01 0.00 0.00 28 1 -0.06 0.02 0.02 0.17 -0.03 -0.08 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1114.5126 1127.4414 1130.8285 Red. masses -- 1.3697 1.3607 2.2283 Frc consts -- 1.0024 1.0191 1.6789 IR Inten -- 0.1115 0.6920 0.7606 Raman Activ -- 0.0621 0.3603 3.9971 Depolar (P) -- 0.7395 0.4046 0.6771 Depolar (U) -- 0.8502 0.5761 0.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.02 -0.01 3 6 0.00 0.00 0.00 0.03 0.00 -0.02 -0.02 0.06 0.03 4 6 0.00 0.00 0.00 -0.06 -0.02 0.05 0.02 -0.10 -0.12 5 6 0.00 0.00 0.00 0.06 0.07 -0.03 0.08 -0.05 0.03 6 6 0.00 0.00 0.00 -0.07 -0.07 -0.01 -0.02 0.05 0.15 7 6 0.00 0.00 0.00 0.04 0.04 0.00 0.00 0.00 -0.07 8 1 -0.02 -0.01 0.01 -0.19 -0.20 0.16 -0.23 0.00 -0.21 9 1 0.02 0.01 -0.01 0.45 0.25 -0.19 -0.07 0.40 0.14 10 1 0.00 0.00 0.01 -0.45 -0.33 0.15 -0.02 -0.15 0.09 11 1 -0.01 -0.01 0.00 0.35 0.27 -0.04 -0.04 0.05 -0.38 12 1 0.02 0.01 -0.01 -0.09 -0.18 0.03 -0.24 0.22 0.07 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 14 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 15 6 0.04 -0.03 0.05 0.00 0.00 0.00 0.00 -0.05 -0.03 16 6 -0.05 0.05 -0.08 0.00 0.00 0.00 -0.04 0.07 0.07 17 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.06 0.05 0.00 18 6 0.02 -0.03 0.04 0.00 0.00 0.00 0.06 -0.06 -0.07 19 6 -0.05 0.05 -0.08 0.00 0.00 0.00 -0.04 0.01 0.03 20 1 0.27 -0.26 0.43 0.00 0.00 0.00 -0.23 -0.05 0.11 21 1 -0.13 0.14 -0.21 0.00 0.00 0.00 -0.03 -0.27 -0.14 22 1 -0.16 0.15 -0.25 0.00 0.00 0.00 0.07 0.06 -0.02 23 1 0.26 -0.25 0.41 0.00 0.00 -0.01 -0.24 0.01 0.16 24 1 -0.17 0.17 -0.30 0.00 0.00 0.00 -0.08 -0.22 -0.08 25 8 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 0.01 0.00 -0.01 -0.01 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 28 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.02 40 41 42 A A A Frequencies -- 1133.9635 1138.0027 1184.6534 Red. masses -- 2.0745 1.3461 1.7909 Frc consts -- 1.5717 1.0271 1.4808 IR Inten -- 3.8922 0.2709 2.8587 Raman Activ -- 15.4575 0.4865 0.2409 Depolar (P) -- 0.0273 0.7489 0.5664 Depolar (U) -- 0.0532 0.8564 0.7232 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 -0.02 0.04 0.02 0.00 0.00 0.00 0.09 -0.09 0.07 4 6 0.01 -0.06 -0.08 0.00 0.00 0.00 -0.08 0.09 -0.03 5 6 0.06 -0.05 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 6 6 -0.01 0.03 0.10 0.00 0.00 0.00 0.06 -0.05 0.07 7 6 0.00 0.01 -0.05 0.00 0.00 0.00 -0.09 0.10 -0.05 8 1 -0.19 0.00 -0.16 -0.01 0.00 0.00 -0.32 0.21 -0.33 9 1 -0.06 0.28 0.09 0.00 0.00 0.00 0.23 -0.23 0.05 10 1 0.01 -0.10 0.04 0.00 -0.01 -0.01 0.03 -0.19 -0.32 11 1 -0.06 0.04 -0.27 -0.01 0.00 -0.01 -0.28 0.18 -0.27 12 1 -0.15 0.15 0.05 0.00 0.00 0.00 0.33 -0.34 0.04 13 6 -0.06 -0.03 0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 -0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 15 6 0.01 0.06 0.03 0.01 -0.01 0.02 -0.01 0.00 0.00 16 6 0.06 -0.08 -0.08 -0.02 0.03 -0.05 0.00 0.00 0.00 17 6 -0.09 -0.07 0.00 0.04 -0.05 0.07 0.01 0.00 0.00 18 6 -0.05 0.07 0.08 -0.05 0.05 -0.08 -0.01 0.00 0.00 19 6 0.06 -0.02 -0.05 0.04 -0.03 0.05 0.00 0.01 0.00 20 1 0.32 0.06 -0.15 -0.19 0.21 -0.34 0.02 0.01 0.01 21 1 0.06 0.38 0.16 0.27 -0.26 0.44 -0.02 -0.03 -0.01 22 1 -0.09 -0.08 0.06 -0.26 0.26 -0.41 0.02 -0.02 -0.02 23 1 0.32 0.02 -0.22 0.18 -0.16 0.25 0.00 0.01 -0.01 24 1 0.12 0.30 0.11 -0.06 0.07 -0.10 -0.02 -0.05 0.00 25 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 27 1 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 0.03 0.00 28 1 0.13 -0.03 -0.04 -0.01 0.00 0.00 -0.08 0.00 0.03 43 44 45 A A A Frequencies -- 1188.7124 1213.8209 1231.5741 Red. masses -- 1.7438 2.5722 1.9881 Frc consts -- 1.4517 2.2329 1.7766 IR Inten -- 0.9679 8.5760 11.6788 Raman Activ -- 0.3399 3.3675 9.9769 Depolar (P) -- 0.7424 0.6561 0.6453 Depolar (U) -- 0.8521 0.7923 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.03 0.09 -0.04 0.01 0.03 0.01 2 6 0.01 0.00 0.00 -0.05 0.10 0.11 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.00 0.03 -0.07 -0.08 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.13 0.01 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 0.09 0.17 0.00 0.00 -0.01 6 6 -0.01 0.01 -0.01 0.08 -0.11 -0.03 0.00 0.00 0.01 7 6 0.01 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 8 1 0.02 -0.01 0.01 0.04 -0.06 0.05 0.00 0.00 0.00 9 1 -0.02 0.03 0.00 0.19 -0.25 -0.05 0.00 0.00 0.01 10 1 0.00 0.01 0.01 -0.04 0.38 0.69 0.00 -0.03 -0.06 11 1 0.01 -0.01 0.01 -0.09 0.00 -0.18 0.02 -0.01 0.02 12 1 -0.03 0.04 0.00 -0.01 -0.05 -0.07 0.02 -0.03 0.00 13 6 0.00 0.00 0.00 0.02 -0.02 0.04 0.02 0.00 -0.02 14 6 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 -0.03 0.09 0.07 15 6 -0.12 -0.08 0.02 0.00 -0.01 0.00 0.01 -0.05 -0.04 16 6 0.07 0.09 0.02 0.01 0.01 0.00 0.11 -0.01 -0.07 17 6 0.01 -0.02 -0.02 -0.01 0.00 0.01 -0.09 0.10 0.12 18 6 -0.08 -0.05 0.02 0.00 -0.01 -0.01 -0.03 -0.11 -0.05 19 6 0.09 0.10 0.01 0.01 0.00 0.00 0.05 0.00 -0.03 20 1 0.48 0.23 -0.15 0.04 0.03 -0.04 -0.06 -0.04 0.02 21 1 -0.20 -0.29 -0.06 0.00 -0.03 -0.01 -0.12 -0.30 -0.12 22 1 0.18 -0.22 -0.24 -0.01 0.01 0.02 -0.41 0.47 0.55 23 1 0.32 0.19 -0.09 0.03 0.02 -0.01 0.25 0.04 -0.14 24 1 -0.25 -0.37 -0.06 0.00 0.03 -0.01 0.04 0.01 -0.02 25 8 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 26 8 0.01 0.02 0.00 -0.02 -0.06 0.01 -0.01 -0.02 0.00 27 1 -0.02 -0.02 0.02 -0.01 -0.04 -0.01 0.03 0.03 -0.02 28 1 -0.04 -0.05 0.02 0.26 -0.03 -0.06 0.00 0.04 0.01 46 47 48 A A A Frequencies -- 1239.1648 1301.4055 1306.9767 Red. masses -- 3.3315 1.3474 1.1517 Frc consts -- 3.0141 1.3445 1.1591 IR Inten -- 111.1422 37.8985 0.3857 Raman Activ -- 8.8232 8.9410 7.3429 Depolar (P) -- 0.4274 0.1117 0.6277 Depolar (U) -- 0.5989 0.2009 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.25 0.02 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 -0.10 0.03 -0.07 0.07 -0.08 0.02 -0.01 0.01 0.00 3 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.03 -0.04 -0.01 4 6 0.04 -0.02 0.05 -0.03 0.03 -0.01 -0.02 0.01 -0.04 5 6 -0.01 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.02 0.05 -0.03 0.03 -0.03 -0.03 0.04 0.00 7 6 -0.01 0.04 0.02 0.03 -0.02 0.03 0.03 -0.02 0.04 8 1 -0.05 0.00 0.05 0.07 -0.04 0.08 0.27 -0.14 0.37 9 1 0.05 -0.04 0.05 -0.13 0.16 -0.02 -0.28 0.36 0.04 10 1 0.01 -0.20 -0.39 -0.01 0.07 0.14 0.00 0.00 -0.02 11 1 0.14 -0.08 0.20 -0.22 0.15 -0.29 -0.22 0.12 -0.32 12 1 0.11 -0.23 0.00 0.03 -0.03 0.01 0.30 -0.38 -0.05 13 6 0.00 -0.01 0.03 0.02 0.01 -0.02 0.00 0.00 0.00 14 6 -0.09 -0.09 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 15 6 -0.02 0.00 0.01 0.03 0.05 0.01 -0.01 -0.02 -0.01 16 6 0.00 0.04 0.03 -0.04 -0.01 0.02 0.02 0.01 -0.01 17 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.02 0.01 19 6 0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.01 20 1 0.21 0.07 -0.10 0.40 0.13 -0.17 -0.18 -0.06 0.08 21 1 0.04 0.02 -0.01 -0.14 -0.33 -0.12 0.07 0.16 0.06 22 1 0.05 -0.08 -0.08 -0.03 0.03 0.04 0.01 -0.01 -0.02 23 1 0.01 0.05 0.02 -0.31 -0.10 0.13 0.16 0.06 -0.07 24 1 0.06 0.18 0.08 0.18 0.38 0.12 -0.08 -0.16 -0.05 25 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 -0.10 -0.20 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 27 1 0.10 0.12 -0.17 0.04 0.06 -0.04 0.00 0.00 0.00 28 1 0.43 0.32 -0.10 -0.18 0.18 -0.03 0.05 -0.03 0.00 49 50 51 A A A Frequencies -- 1311.5743 1331.5417 1342.7473 Red. masses -- 1.7256 1.8275 1.7639 Frc consts -- 1.7490 1.9091 1.8737 IR Inten -- 32.3269 13.8459 17.2704 Raman Activ -- 9.0039 2.5039 9.2836 Depolar (P) -- 0.1023 0.7498 0.2095 Depolar (U) -- 0.1856 0.8570 0.3464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.08 0.06 -0.05 -0.02 0.00 0.00 2 6 -0.11 0.14 -0.02 0.08 -0.03 0.16 0.01 -0.04 -0.06 3 6 0.00 -0.02 -0.03 0.05 -0.07 -0.01 -0.03 0.04 0.01 4 6 0.02 -0.04 -0.03 -0.04 0.04 -0.03 0.02 0.00 0.03 5 6 -0.01 0.01 -0.01 0.01 0.01 0.04 0.00 -0.02 -0.03 6 6 0.02 -0.01 0.04 0.00 -0.03 -0.05 -0.02 0.03 0.00 7 6 -0.02 0.01 -0.02 -0.02 0.00 -0.05 0.03 -0.01 0.04 8 1 0.14 -0.07 0.20 -0.02 0.00 -0.06 -0.07 0.03 -0.09 9 1 -0.07 0.11 0.06 -0.34 0.44 0.00 0.14 -0.19 -0.02 10 1 0.01 -0.11 -0.23 0.04 -0.24 -0.42 -0.02 0.13 0.24 11 1 0.16 -0.12 0.17 0.17 -0.09 0.28 -0.14 0.09 -0.19 12 1 0.20 -0.26 -0.07 -0.17 0.22 0.02 0.05 -0.06 0.00 13 6 -0.02 -0.01 0.02 -0.02 -0.04 0.04 -0.07 -0.05 0.05 14 6 0.05 0.05 0.00 0.04 0.06 0.00 0.06 0.15 0.05 15 6 0.03 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.02 16 6 -0.04 -0.03 0.00 0.00 -0.01 -0.01 0.02 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.02 18 6 -0.03 -0.03 0.00 -0.02 -0.01 0.01 -0.05 -0.04 0.00 19 6 0.04 0.01 -0.01 0.02 0.01 0.00 0.07 0.03 -0.03 20 1 0.25 0.09 -0.10 -0.08 -0.01 0.02 -0.16 -0.04 0.07 21 1 -0.16 -0.31 -0.09 -0.02 -0.01 0.01 0.02 0.12 0.06 22 1 0.00 0.00 0.00 0.04 -0.04 -0.05 0.18 -0.21 -0.24 23 1 -0.34 -0.14 0.13 -0.07 -0.04 0.02 -0.38 -0.17 0.13 24 1 0.09 0.19 0.05 -0.04 -0.08 -0.03 -0.02 -0.08 -0.03 25 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 26 8 0.03 0.04 0.00 -0.01 -0.02 0.01 -0.02 -0.01 0.00 27 1 -0.06 -0.08 0.06 0.13 0.16 -0.09 0.17 0.24 -0.13 28 1 0.28 -0.32 0.05 0.27 0.08 -0.16 0.43 0.14 -0.18 52 53 54 A A A Frequencies -- 1353.4064 1416.1547 1451.6185 Red. masses -- 1.7096 2.0374 1.4559 Frc consts -- 1.8450 2.4074 1.8075 IR Inten -- 12.9254 212.7171 12.6578 Raman Activ -- 1.9836 21.9564 1.8573 Depolar (P) -- 0.4208 0.4537 0.6788 Depolar (U) -- 0.5924 0.6242 0.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.12 0.11 0.01 0.06 -0.11 0.02 2 6 -0.01 0.02 0.02 0.00 -0.02 0.00 -0.03 0.00 -0.07 3 6 0.01 -0.02 0.00 0.02 -0.01 0.01 0.04 -0.04 0.02 4 6 -0.01 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.02 5 6 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 0.03 0.06 6 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 7 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 -0.05 0.05 -0.04 8 1 0.05 -0.02 0.07 0.04 -0.03 0.08 0.29 -0.14 0.44 9 1 -0.06 0.09 0.01 -0.01 0.01 0.00 0.08 -0.10 0.02 10 1 0.01 -0.06 -0.11 0.00 -0.03 -0.04 0.01 -0.09 -0.17 11 1 0.07 -0.05 0.10 -0.02 0.02 -0.02 -0.04 0.02 -0.06 12 1 -0.03 0.04 0.01 -0.08 0.08 0.03 -0.24 0.32 0.07 13 6 0.06 0.04 -0.05 -0.18 -0.06 0.04 -0.02 0.01 -0.01 14 6 -0.12 0.02 0.09 0.09 0.09 0.00 0.00 0.01 0.01 15 6 -0.03 -0.07 -0.03 0.02 0.03 0.01 0.01 0.01 0.00 16 6 0.07 0.03 -0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 17 6 -0.04 0.03 0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 18 6 0.00 -0.06 -0.04 -0.03 0.01 0.02 0.00 0.00 0.00 19 6 0.06 0.01 -0.03 0.02 0.01 -0.01 -0.01 0.00 0.00 20 1 -0.06 -0.03 0.03 -0.03 -0.01 0.02 0.04 0.01 -0.02 21 1 0.21 0.41 0.12 -0.09 -0.13 -0.03 0.00 0.01 0.00 22 1 0.20 -0.24 -0.27 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 -0.35 -0.12 0.15 -0.09 -0.07 0.02 0.00 0.00 0.00 24 1 0.12 0.25 0.07 -0.08 -0.20 -0.06 -0.03 -0.09 -0.02 25 8 -0.01 -0.02 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 26 8 0.01 0.01 0.00 0.02 -0.03 -0.04 -0.02 0.00 0.01 27 1 -0.13 -0.18 0.09 -0.40 -0.56 0.23 0.17 0.28 -0.15 28 1 -0.39 -0.05 0.15 -0.47 0.15 0.16 -0.13 0.51 -0.15 55 56 57 A A A Frequencies -- 1474.8117 1510.6049 1582.1125 Red. masses -- 1.3426 1.3149 1.3263 Frc consts -- 1.7206 1.7678 1.9559 IR Inten -- 15.1587 0.8008 72.6776 Raman Activ -- 1.9103 0.7885 5.8789 Depolar (P) -- 0.3035 0.3309 0.6804 Depolar (U) -- 0.4656 0.4973 0.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.06 -0.09 0.00 -0.09 -0.02 0.09 2 6 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 0.01 0.00 3 6 0.00 0.01 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.01 -0.01 0.01 5 6 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.01 0.01 0.00 7 6 0.01 0.00 0.00 0.02 -0.01 0.03 0.00 -0.01 0.00 8 1 -0.03 0.02 -0.05 -0.18 0.10 -0.24 -0.01 0.01 -0.03 9 1 -0.02 0.02 0.00 -0.19 0.25 0.03 0.01 -0.02 -0.01 10 1 0.00 0.01 0.03 -0.02 0.14 0.26 0.00 -0.02 -0.04 11 1 0.01 -0.01 0.02 0.20 -0.12 0.27 -0.02 0.01 -0.03 12 1 0.04 -0.05 -0.01 0.24 -0.31 -0.03 0.02 0.00 -0.01 13 6 0.02 0.01 -0.01 -0.03 0.00 0.00 0.06 0.01 -0.02 14 6 -0.06 0.06 0.07 0.01 0.00 0.00 0.00 -0.01 -0.01 15 6 0.05 0.05 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.02 -0.01 -0.02 18 6 0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.03 -0.01 19 6 -0.07 -0.05 0.01 0.01 0.00 0.00 -0.02 0.01 0.02 20 1 0.50 0.14 -0.22 -0.03 -0.01 0.01 0.08 0.04 -0.02 21 1 0.15 0.29 0.09 -0.02 -0.03 -0.01 0.06 0.14 0.05 22 1 -0.13 0.16 0.18 0.01 -0.02 -0.02 -0.05 0.08 0.08 23 1 -0.24 -0.10 0.09 0.03 0.01 -0.01 -0.04 0.01 0.03 24 1 -0.22 -0.53 -0.19 0.00 -0.01 0.00 0.01 0.02 0.02 25 8 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 26 8 -0.01 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 -0.05 27 1 0.05 0.06 -0.02 0.07 0.12 -0.07 -0.37 -0.46 0.16 28 1 -0.03 -0.07 0.03 -0.28 0.52 -0.13 0.39 0.57 -0.25 58 59 60 A A A Frequencies -- 1614.4055 1625.4266 1670.8892 Red. masses -- 2.1291 2.1213 2.1535 Frc consts -- 3.2694 3.3021 3.5423 IR Inten -- 21.1274 7.2890 2.8948 Raman Activ -- 2.1983 0.9827 1.8142 Depolar (P) -- 0.3144 0.4718 0.3196 Depolar (U) -- 0.4784 0.6411 0.4844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 -0.04 -0.04 -0.02 0.00 0.01 2 6 0.00 0.02 0.03 -0.01 0.07 0.14 0.00 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.06 0.04 -0.07 0.00 0.00 0.00 4 6 0.02 -0.02 0.01 0.08 -0.09 0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 -0.01 0.06 0.11 0.00 0.00 0.00 6 6 -0.02 0.02 -0.01 -0.08 0.07 -0.06 0.00 0.00 0.00 7 6 0.01 -0.02 0.00 0.05 -0.08 -0.02 0.00 0.00 0.00 8 1 -0.01 0.00 -0.05 -0.07 -0.02 -0.21 0.00 0.00 0.00 9 1 0.05 -0.07 -0.03 0.19 -0.30 -0.11 -0.01 0.01 0.00 10 1 0.01 -0.06 -0.12 0.04 -0.29 -0.52 0.00 0.01 0.01 11 1 -0.04 0.01 -0.08 -0.15 0.04 -0.33 0.00 0.00 0.00 12 1 0.03 -0.04 -0.03 0.12 -0.21 -0.12 0.00 0.01 0.00 13 6 0.04 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.02 -0.01 14 6 -0.08 0.09 0.10 0.02 -0.02 -0.02 -0.11 -0.08 0.02 15 6 0.08 0.01 -0.05 -0.02 0.00 0.01 0.00 0.09 0.05 16 6 -0.10 -0.09 0.01 0.02 0.02 0.00 0.13 0.02 -0.07 17 6 -0.05 0.08 0.08 0.01 -0.02 -0.02 -0.07 -0.07 0.00 18 6 0.10 0.08 -0.01 -0.02 -0.01 0.01 0.03 0.14 0.07 19 6 -0.03 -0.08 -0.03 0.01 0.02 0.00 0.09 -0.02 -0.07 20 1 0.16 -0.03 -0.12 -0.05 0.00 0.03 -0.36 -0.18 0.11 21 1 -0.08 -0.34 -0.16 0.00 0.05 0.03 -0.23 -0.42 -0.12 22 1 0.31 -0.34 -0.40 -0.06 0.07 0.08 -0.10 -0.08 0.01 23 1 0.41 0.07 -0.21 -0.09 -0.02 0.04 -0.41 -0.17 0.14 24 1 0.03 -0.14 -0.11 -0.01 0.02 0.02 -0.23 -0.40 -0.10 25 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 27 1 -0.08 -0.10 0.04 0.09 0.11 -0.05 -0.05 -0.06 0.02 28 1 0.06 0.15 -0.06 -0.26 0.20 -0.04 0.08 0.08 -0.04 61 62 63 A A A Frequencies -- 1671.6486 1781.7474 1787.6600 Red. masses -- 2.1596 5.1179 5.1782 Frc consts -- 3.5556 9.5727 9.7498 IR Inten -- 8.7524 11.2096 1.2052 Raman Activ -- 0.7623 6.0162 8.2806 Depolar (P) -- 0.6863 0.6168 0.7498 Depolar (U) -- 0.8139 0.7630 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.03 2 6 -0.09 0.08 -0.05 0.00 -0.02 -0.03 0.02 -0.14 -0.25 3 6 0.05 -0.08 -0.06 -0.01 0.02 0.01 -0.07 0.15 0.12 4 6 0.07 -0.03 0.13 0.00 -0.01 -0.03 -0.04 -0.05 -0.21 5 6 -0.07 0.07 -0.03 0.00 0.02 0.04 -0.01 0.16 0.30 6 6 0.08 -0.13 -0.05 0.00 -0.01 -0.02 0.05 -0.13 -0.14 7 6 0.04 0.00 0.11 0.01 0.00 0.02 0.06 0.02 0.20 8 1 -0.28 0.19 -0.33 -0.02 0.02 -0.02 -0.20 0.18 -0.15 9 1 -0.30 0.38 -0.01 -0.02 0.01 -0.02 -0.15 0.12 -0.14 10 1 -0.08 0.07 -0.07 0.01 -0.03 -0.05 0.04 -0.25 -0.42 11 1 -0.27 0.18 -0.35 0.02 -0.02 0.01 0.18 -0.19 0.08 12 1 -0.27 0.32 -0.03 0.03 -0.03 0.01 0.21 -0.20 0.10 13 6 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.14 -0.15 -0.18 -0.02 0.02 0.02 15 6 0.00 0.00 0.00 -0.02 0.16 0.11 0.00 -0.02 -0.01 16 6 0.00 0.00 0.00 0.16 -0.06 -0.14 -0.02 0.01 0.02 17 6 0.00 0.00 0.00 -0.18 0.19 0.23 0.02 -0.02 -0.03 18 6 0.00 0.00 0.00 0.07 -0.12 -0.12 -0.01 0.02 0.01 19 6 0.00 0.00 0.00 -0.18 0.02 0.12 0.02 0.00 -0.01 20 1 0.01 0.00 0.00 0.25 0.17 -0.05 -0.03 -0.02 0.00 21 1 0.00 0.00 0.00 0.18 0.07 -0.07 -0.02 -0.01 0.01 22 1 0.00 0.00 0.00 0.24 -0.32 -0.35 -0.03 0.04 0.04 23 1 0.00 0.00 0.00 -0.20 -0.21 -0.01 0.02 0.02 0.00 24 1 0.00 0.01 0.00 -0.23 -0.25 -0.01 0.03 0.03 0.01 25 8 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 26 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.04 0.02 28 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.15 -0.16 0.05 64 65 66 A A A Frequencies -- 1806.5966 1811.9974 1957.5617 Red. masses -- 5.1005 5.2018 12.3087 Frc consts -- 9.8082 10.0628 27.7903 IR Inten -- 24.7060 0.7944 235.5043 Raman Activ -- 89.1691 24.9937 45.8567 Depolar (P) -- 0.5019 0.6457 0.2076 Depolar (U) -- 0.6683 0.7847 0.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 0.03 -0.01 0.01 -0.02 -0.03 2 6 0.01 -0.01 0.00 0.14 -0.15 0.07 0.01 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.19 0.22 -0.03 -0.01 0.01 0.00 4 6 0.01 -0.01 0.01 0.16 -0.13 0.15 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.09 0.09 -0.05 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.18 -0.20 0.05 0.00 -0.01 0.00 7 6 -0.01 0.01 -0.01 -0.18 0.15 -0.18 0.00 0.01 0.00 8 1 0.01 0.00 0.01 0.21 -0.07 0.39 -0.03 0.01 -0.02 9 1 -0.01 0.01 0.00 -0.17 0.27 0.11 -0.01 0.01 0.00 10 1 0.00 0.00 0.00 -0.10 0.10 -0.06 0.00 0.00 -0.01 11 1 -0.01 0.00 -0.01 -0.13 0.04 -0.29 0.00 0.00 -0.01 12 1 0.01 -0.01 0.00 0.23 -0.33 -0.10 0.01 -0.01 0.00 13 6 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.08 0.66 0.45 14 6 -0.14 -0.15 -0.01 0.01 0.01 0.00 0.03 -0.08 -0.07 15 6 0.16 0.25 0.05 -0.01 -0.01 0.00 -0.03 0.00 0.02 16 6 -0.20 -0.14 0.04 0.01 0.01 0.00 0.04 0.00 -0.02 17 6 0.09 0.10 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 18 6 -0.16 -0.22 -0.04 0.01 0.01 0.00 0.01 -0.02 -0.02 19 6 0.24 0.15 -0.05 -0.01 -0.01 0.00 -0.03 0.02 0.03 20 1 -0.35 -0.04 0.20 0.01 0.00 -0.01 0.04 0.07 0.01 21 1 0.07 0.31 0.15 0.00 -0.01 -0.01 0.03 0.04 0.00 22 1 0.13 0.09 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 23 1 0.27 0.00 -0.16 -0.01 0.00 0.01 -0.04 -0.02 0.01 24 1 -0.14 -0.41 -0.17 0.01 0.01 0.01 -0.03 0.01 0.03 25 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.43 -0.29 26 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 27 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 -0.09 0.02 28 1 0.03 0.02 -0.01 0.00 -0.02 0.00 0.18 -0.01 -0.08 67 68 69 A A A Frequencies -- 3252.0324 3349.1121 3359.2169 Red. masses -- 1.0858 1.0883 1.0884 Frc consts -- 6.7659 7.1921 7.2366 IR Inten -- 29.6291 9.7983 0.5667 Raman Activ -- 38.4223 38.4539 74.7850 Depolar (P) -- 0.2225 0.5529 0.7013 Depolar (U) -- 0.3641 0.7121 0.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.07 0.01 0.00 0.03 4 6 0.00 0.00 0.00 -0.01 0.03 0.02 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 8 1 0.00 0.00 0.00 0.02 -0.04 -0.03 0.16 -0.31 -0.24 9 1 0.00 0.00 0.00 0.04 0.01 0.14 0.17 0.06 0.60 10 1 0.00 0.00 0.00 -0.15 0.15 -0.09 -0.34 0.33 -0.21 11 1 0.00 0.00 0.00 0.17 -0.34 -0.26 0.06 -0.11 -0.08 12 1 0.01 0.00 0.04 0.22 0.08 0.80 -0.09 -0.03 -0.34 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 1 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 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 8 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 0.00 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 -0.25 -0.32 -0.91 0.01 0.01 0.04 0.00 -0.01 -0.02 70 71 72 A A A Frequencies -- 3363.1296 3369.4651 3377.0921 Red. masses -- 1.0877 1.0921 1.0920 Frc consts -- 7.2484 7.3053 7.3375 IR Inten -- 0.5555 17.9056 15.1630 Raman Activ -- 55.3331 81.7621 101.0933 Depolar (P) -- 0.7471 0.6613 0.7394 Depolar (U) -- 0.8553 0.7961 0.8502 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 0.01 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.21 0.43 0.33 0.00 -0.01 0.00 9 1 0.00 0.00 0.01 -0.08 -0.03 -0.29 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.31 0.31 -0.19 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.19 -0.36 -0.27 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.08 -0.03 -0.30 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.03 17 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.05 -0.01 -0.04 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.01 -0.07 -0.05 0.00 0.00 0.00 0.01 -0.12 -0.08 21 1 -0.38 0.07 0.28 -0.01 0.00 0.00 -0.54 0.11 0.40 22 1 0.53 0.48 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.03 -0.40 -0.26 0.00 0.00 0.00 -0.04 0.57 0.38 24 1 -0.08 0.02 0.06 0.00 0.00 0.00 0.13 -0.03 -0.10 25 8 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 0.00 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 -0.01 0.00 0.00 -0.01 73 74 75 A A A Frequencies -- 3379.4221 3388.8435 3389.5780 Red. masses -- 1.0956 1.0965 1.0989 Frc consts -- 7.3721 7.4192 7.4384 IR Inten -- 35.6657 33.6612 19.1788 Raman Activ -- 23.1661 116.0964 293.1431 Depolar (P) -- 0.5984 0.2800 0.0665 Depolar (U) -- 0.7487 0.4375 0.1247 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 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.03 0.02 5 6 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.04 0.03 -0.02 6 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 -0.01 -0.01 -0.05 7 6 0.02 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.02 8 1 -0.22 0.44 0.33 -0.02 0.05 0.04 -0.13 0.25 0.19 9 1 0.12 0.04 0.40 0.03 0.01 0.10 0.15 0.06 0.52 10 1 -0.18 0.17 -0.12 0.07 -0.07 0.04 0.39 -0.38 0.24 11 1 -0.22 0.42 0.33 0.03 -0.05 -0.04 0.16 -0.31 -0.24 12 1 0.06 0.02 0.20 -0.01 0.00 -0.02 -0.04 -0.01 -0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 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 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.01 0.00 17 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.01 0.01 0.00 18 6 0.00 0.00 0.00 -0.03 0.01 0.03 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.14 0.09 0.00 -0.03 -0.02 21 1 -0.01 0.00 0.00 0.38 -0.08 -0.28 -0.07 0.01 0.05 22 1 0.00 0.00 0.00 0.50 0.45 -0.03 -0.09 -0.08 0.00 23 1 0.00 0.00 0.00 -0.03 0.38 0.26 0.01 -0.07 -0.05 24 1 0.00 0.00 0.00 0.16 -0.04 -0.12 -0.02 0.01 0.02 25 8 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 0.00 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 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3414.3510 3415.5912 4044.9975 Red. masses -- 1.0932 1.0945 1.0653 Frc consts -- 7.5086 7.5233 10.2698 IR Inten -- 13.1584 1.3175 96.6496 Raman Activ -- 41.4911 127.8401 29.6990 Depolar (P) -- 0.2181 0.1414 0.1487 Depolar (U) -- 0.3581 0.2477 0.2589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 0.01 0.05 -0.02 0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.02 0.02 0.00 -0.07 -0.04 0.00 0.00 0.00 20 1 0.02 -0.28 -0.18 -0.04 0.76 0.49 0.00 0.00 0.00 21 1 0.04 -0.01 -0.03 -0.18 0.03 0.13 0.00 0.00 0.00 22 1 -0.04 -0.03 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 23 1 0.01 -0.20 -0.13 0.01 -0.09 -0.06 0.00 0.00 0.00 24 1 0.72 -0.16 -0.53 0.25 -0.05 -0.18 0.00 0.00 0.00 25 8 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 -0.02 0.04 0.04 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.62 -0.71 28 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 8 and mass 15.99491 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 -- 2098.675564923.336135869.27925 X 1.00000 -0.00168 0.00054 Y 0.00167 0.99973 0.02310 Z -0.00058 -0.02310 0.99973 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04127 0.01759 0.01476 Rotational constants (GHZ): 0.85994 0.36657 0.30749 Zero-point vibrational energy 634124.1 (Joules/Mol) 151.55929 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.25 50.55 77.39 149.63 236.75 (Kelvin) 241.14 291.92 391.88 475.88 551.47 580.85 615.10 650.22 658.77 691.30 746.46 823.20 946.48 972.42 976.54 1060.31 1086.55 1110.95 1127.22 1223.50 1238.76 1333.68 1366.48 1378.29 1382.14 1504.64 1536.46 1552.59 1569.70 1574.56 1588.15 1603.53 1622.13 1627.01 1631.52 1637.33 1704.45 1710.29 1746.42 1771.96 1782.88 1872.43 1880.45 1887.06 1915.79 1931.91 1947.25 2037.53 2088.55 2121.92 2173.42 2276.30 2322.77 2338.62 2404.03 2405.13 2563.53 2572.04 2599.29 2607.06 2816.49 4678.94 4818.62 4833.16 4838.79 4847.90 4858.88 4862.23 4875.78 4876.84 4912.48 4914.27 5819.84 Zero-point correction= 0.241525 (Hartree/Particle) Thermal correction to Energy= 0.253855 Thermal correction to Enthalpy= 0.254799 Thermal correction to Gibbs Free Energy= 0.200527 Sum of electronic and zero-point Energies= -686.628675 Sum of electronic and thermal Energies= -686.616345 Sum of electronic and thermal Enthalpies= -686.615401 Sum of electronic and thermal Free Energies= -686.669673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 159.296 47.433 114.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.472 Vibrational 157.519 41.472 39.792 Vibration 1 0.593 1.985 6.176 Vibration 2 0.594 1.982 5.516 Vibration 3 0.596 1.976 4.673 Vibration 4 0.605 1.946 3.378 Vibration 5 0.623 1.886 2.497 Vibration 6 0.624 1.882 2.462 Vibration 7 0.639 1.836 2.107 Vibration 8 0.675 1.724 1.581 Vibration 9 0.713 1.614 1.256 Vibration 10 0.752 1.506 1.026 Vibration 11 0.769 1.462 0.949 Vibration 12 0.789 1.410 0.867 Vibration 13 0.811 1.357 0.790 Vibration 14 0.816 1.343 0.772 Vibration 15 0.837 1.293 0.709 Vibration 16 0.874 1.208 0.613 Vibration 17 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.580817D-92 -92.235961 -212.381148 Total V=0 0.720513D+19 18.857642 43.421325 Vib (Bot) 0.171626-106 -106.765418 -245.836460 Vib (Bot) 1 0.821900D+01 0.914819 2.106449 Vib (Bot) 2 0.589104D+01 0.770192 1.773433 Vib (Bot) 3 0.384198D+01 0.584556 1.345989 Vib (Bot) 4 0.197183D+01 0.294869 0.678960 Vib (Bot) 5 0.122688D+01 0.088803 0.204476 Vib (Bot) 6 0.120336D+01 0.080395 0.185116 Vib (Bot) 7 0.981663D+00 -0.008037 -0.018507 Vib (Bot) 8 0.708685D+00 -0.149547 -0.344344 Vib (Bot) 9 0.564643D+00 -0.248226 -0.571561 Vib (Bot) 10 0.470629D+00 -0.327321 -0.753685 Vib (Bot) 11 0.440289D+00 -0.356263 -0.820325 Vib (Bot) 12 0.408350D+00 -0.388968 -0.895632 Vib (Bot) 13 0.378866D+00 -0.421515 -0.970574 Vib (Bot) 14 0.372132D+00 -0.429303 -0.988506 Vib (Bot) 15 0.347939D+00 -0.458497 -1.055729 Vib (Bot) 16 0.311455D+00 -0.506604 -1.166499 Vib (Bot) 17 0.268419D+00 -0.571187 -1.315207 Vib (V=0) 0.212904D+05 4.328184 9.966013 Vib (V=0) 1 0.873420D+01 0.941223 2.167246 Vib (V=0) 2 0.641223D+01 0.807009 1.858206 Vib (V=0) 3 0.437438D+01 0.640917 1.475765 Vib (V=0) 4 0.253423D+01 0.403846 0.929891 Vib (V=0) 5 0.182486D+01 0.261228 0.601501 Vib (V=0) 6 0.180310D+01 0.256020 0.589508 Vib (V=0) 7 0.160166D+01 0.204571 0.471043 Vib (V=0) 8 0.136731D+01 0.135868 0.312849 Vib (V=0) 9 0.125420D+01 0.098368 0.226500 Vib (V=0) 10 0.118665D+01 0.074324 0.171136 Vib (V=0) 11 0.116622D+01 0.066782 0.153771 Vib (V=0) 12 0.114556D+01 0.059018 0.135895 Vib (V=0) 13 0.112733D+01 0.052050 0.119849 Vib (V=0) 14 0.112328D+01 0.050489 0.116256 Vib (V=0) 15 0.110915D+01 0.044990 0.103592 Vib (V=0) 16 0.108907D+01 0.037056 0.085325 Vib (V=0) 17 0.106749D+01 0.028365 0.065313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084216 18.614596 Rotational 0.278767D+07 6.445241 14.840716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002233 -0.000000086 -0.000000116 2 6 -0.000007613 -0.000009956 0.000000334 3 6 0.000000651 0.000004329 0.000014653 4 6 0.000006564 -0.000005653 -0.000011315 5 6 -0.000014688 0.000003004 -0.000002442 6 6 0.000009162 0.000000244 0.000014175 7 6 0.000007428 -0.000000052 -0.000012519 8 1 -0.000001065 0.000002415 -0.000000388 9 1 -0.000002077 0.000000297 -0.000000221 10 1 0.000002371 0.000000473 0.000003316 11 1 0.000000713 0.000001419 0.000003429 12 1 0.000001042 0.000002755 -0.000001269 13 6 0.000004580 -0.000000579 0.000003038 14 6 0.000009744 -0.000009360 0.000004482 15 6 -0.000008168 0.000010942 -0.000002165 16 6 0.000000184 -0.000009905 -0.000003311 17 6 0.000006663 0.000006091 0.000007823 18 6 -0.000007949 0.000009372 -0.000003848 19 6 0.000001021 -0.000007656 -0.000001493 20 1 -0.000004227 0.000000937 -0.000001389 21 1 -0.000000064 -0.000003264 -0.000000821 22 1 0.000000062 -0.000002295 -0.000001011 23 1 0.000002209 -0.000000222 0.000001035 24 1 0.000000448 -0.000004614 -0.000000917 25 8 0.000001039 0.000002041 -0.000000886 26 8 -0.000009036 0.000002495 -0.000005383 27 1 -0.000002558 0.000006507 -0.000003516 28 1 0.000001332 0.000000321 0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014688 RMS 0.000005495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021579 RMS 0.000004021 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 --- 0.00125 0.00266 0.00424 0.01460 0.01812 Eigenvalues --- 0.01941 0.02100 0.02114 0.02135 0.02160 Eigenvalues --- 0.02509 0.02599 0.02845 0.02881 0.03019 Eigenvalues --- 0.03034 0.03211 0.03313 0.03384 0.03388 Eigenvalues --- 0.03395 0.03405 0.04322 0.07315 0.08405 Eigenvalues --- 0.08949 0.12533 0.12541 0.13278 0.13373 Eigenvalues --- 0.13777 0.14024 0.14387 0.14425 0.14887 Eigenvalues --- 0.15015 0.19056 0.20641 0.21072 0.21484 Eigenvalues --- 0.21699 0.21983 0.22129 0.22468 0.22574 Eigenvalues --- 0.22828 0.23702 0.25382 0.25907 0.27044 Eigenvalues --- 0.32974 0.34514 0.36540 0.38046 0.39744 Eigenvalues --- 0.40028 0.40102 0.40145 0.40175 0.40210 Eigenvalues --- 0.40321 0.40349 0.41085 0.42884 0.44243 Eigenvalues --- 0.47011 0.47502 0.47866 0.47975 0.49565 Eigenvalues --- 0.53879 0.54135 0.54229 0.54381 0.58024 Eigenvalues --- 0.58056 0.59286 1.00049 Angle between quadratic step and forces= 70.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88034 0.00001 0.00000 0.00002 0.00002 2.88035 R2 2.90195 0.00000 0.00000 0.00001 0.00001 2.90196 R3 2.62932 0.00002 0.00000 0.00002 0.00002 2.62934 R4 2.04711 0.00000 0.00000 0.00001 0.00001 2.04711 R5 2.62038 0.00001 0.00000 0.00003 0.00003 2.62041 R6 2.62922 -0.00001 0.00000 -0.00003 -0.00003 2.62919 R7 2.62125 0.00000 0.00000 -0.00003 -0.00003 2.62122 R8 2.03447 0.00000 0.00000 0.00000 0.00000 2.03447 R9 2.61404 0.00001 0.00000 0.00003 0.00003 2.61407 R10 2.03218 0.00000 0.00000 0.00001 0.00001 2.03219 R11 2.62169 -0.00001 0.00000 -0.00003 -0.00003 2.62166 R12 2.03203 0.00000 0.00000 0.00001 0.00001 2.03203 R13 2.61336 0.00001 0.00000 0.00004 0.00004 2.61339 R14 2.03208 0.00000 0.00000 0.00000 0.00000 2.03208 R15 2.03242 0.00000 0.00000 0.00000 0.00000 2.03242 R16 2.82162 0.00001 0.00000 0.00002 0.00002 2.82164 R17 2.26639 0.00000 0.00000 0.00000 0.00000 2.26639 R18 2.62825 0.00000 0.00000 -0.00003 -0.00003 2.62822 R19 2.63377 0.00001 0.00000 0.00002 0.00002 2.63379 R20 2.61704 0.00001 0.00000 0.00003 0.00003 2.61707 R21 2.02647 0.00000 0.00000 0.00000 0.00000 2.02647 R22 2.61640 0.00000 0.00000 -0.00002 -0.00002 2.61638 R23 2.03105 0.00000 0.00000 0.00001 0.00001 2.03106 R24 2.62216 0.00001 0.00000 0.00003 0.00003 2.62219 R25 2.03216 0.00000 0.00000 0.00001 0.00001 2.03217 R26 2.61007 -0.00001 0.00000 -0.00003 -0.00003 2.61005 R27 2.03124 0.00000 0.00000 0.00001 0.00001 2.03125 R28 2.02723 0.00000 0.00000 0.00001 0.00001 2.02724 R29 1.79799 0.00000 0.00000 0.00000 0.00000 1.79799 A1 1.93438 0.00000 0.00000 0.00001 0.00001 1.93439 A2 1.94594 0.00000 0.00000 -0.00001 -0.00001 1.94593 A3 1.89969 0.00000 0.00000 -0.00001 -0.00001 1.89968 A4 1.90355 0.00000 0.00000 -0.00001 -0.00001 1.90355 A5 1.90246 0.00000 0.00000 0.00001 0.00001 1.90246 A6 1.87648 0.00000 0.00000 0.00001 0.00001 1.87649 A7 2.10485 0.00000 0.00000 0.00001 0.00001 2.10487 A8 2.10281 0.00000 0.00000 -0.00001 -0.00001 2.10280 A9 2.07468 0.00000 0.00000 -0.00001 -0.00001 2.07467 A10 2.10745 0.00000 0.00000 0.00001 0.00001 2.10746 A11 2.09036 0.00000 0.00000 -0.00001 -0.00001 2.09035 A12 2.08530 0.00000 0.00000 0.00000 0.00000 2.08530 A13 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 A14 2.09143 0.00000 0.00000 0.00002 0.00002 2.09145 A15 2.09765 0.00000 0.00000 -0.00002 -0.00002 2.09763 A16 2.08875 0.00000 0.00000 -0.00001 -0.00001 2.08875 A17 2.09777 0.00000 0.00000 -0.00002 -0.00002 2.09775 A18 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 A19 2.09778 0.00000 0.00000 0.00000 0.00000 2.09779 A20 2.09511 0.00000 0.00000 0.00001 0.00001 2.09513 A21 2.09029 0.00000 0.00000 -0.00002 -0.00002 2.09027 A22 2.10356 0.00000 0.00000 0.00001 0.00001 2.10356 A23 2.09221 0.00000 0.00000 0.00000 0.00000 2.09222 A24 2.08741 0.00000 0.00000 -0.00001 -0.00001 2.08740 A25 2.11997 0.00002 0.00000 0.00006 0.00006 2.12003 A26 2.05300 -0.00001 0.00000 -0.00003 -0.00003 2.05297 A27 2.11020 -0.00001 0.00000 -0.00003 -0.00003 2.11017 A28 2.14806 0.00001 0.00000 0.00001 0.00001 2.14807 A29 2.05442 -0.00001 0.00000 -0.00003 -0.00003 2.05439 A30 2.08061 0.00000 0.00000 0.00001 0.00001 2.08063 A31 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A32 2.10832 0.00000 0.00000 0.00002 0.00002 2.10834 A33 2.07449 0.00000 0.00000 -0.00002 -0.00002 2.07448 A34 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09410 A35 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A36 2.09798 0.00000 0.00000 0.00001 0.00001 2.09799 A37 2.09633 0.00000 0.00000 0.00001 0.00001 2.09634 A38 2.09294 0.00000 0.00000 0.00001 0.00001 2.09295 A39 2.09391 0.00000 0.00000 -0.00002 -0.00002 2.09389 A40 2.09257 0.00000 0.00000 0.00000 0.00000 2.09257 A41 2.09678 0.00000 0.00000 -0.00002 -0.00002 2.09676 A42 2.09384 0.00000 0.00000 0.00002 0.00002 2.09386 A43 2.10243 0.00000 0.00000 -0.00001 -0.00001 2.10242 A44 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 A45 2.10620 0.00000 0.00000 0.00001 0.00001 2.10621 A46 1.88417 0.00001 0.00000 0.00005 0.00005 1.88422 D1 2.27242 0.00000 0.00000 -0.00002 -0.00002 2.27240 D2 -0.91372 0.00000 0.00000 -0.00012 -0.00012 -0.91383 D3 -1.88672 0.00000 0.00000 -0.00003 -0.00003 -1.88675 D4 1.21033 0.00000 0.00000 -0.00012 -0.00012 1.21021 D5 0.18035 0.00000 0.00000 -0.00003 -0.00003 0.18033 D6 -3.00578 0.00000 0.00000 -0.00012 -0.00012 -3.00590 D7 -1.30475 0.00000 0.00000 0.00009 0.00009 -1.30466 D8 1.83061 0.00000 0.00000 0.00009 0.00009 1.83070 D9 2.82972 0.00000 0.00000 0.00009 0.00009 2.82981 D10 -0.31811 0.00000 0.00000 0.00010 0.00010 -0.31802 D11 0.78566 0.00000 0.00000 0.00008 0.00008 0.78574 D12 -2.36217 0.00000 0.00000 0.00009 0.00009 -2.36208 D13 -1.81517 0.00000 0.00000 -0.00014 -0.00014 -1.81531 D14 0.32664 0.00000 0.00000 -0.00014 -0.00014 0.32650 D15 2.38710 0.00000 0.00000 -0.00014 -0.00014 2.38696 D16 3.10813 0.00000 0.00000 -0.00005 -0.00005 3.10809 D17 -0.02045 0.00000 0.00000 -0.00001 -0.00001 -0.02046 D18 0.01038 0.00000 0.00000 0.00005 0.00005 0.01042 D19 -3.11821 0.00000 0.00000 0.00008 0.00008 -3.11813 D20 -3.10801 0.00000 0.00000 0.00006 0.00006 -3.10794 D21 0.03099 0.00000 0.00000 0.00001 0.00001 0.03101 D22 -0.01020 0.00000 0.00000 -0.00003 -0.00003 -0.01022 D23 3.12880 0.00000 0.00000 -0.00008 -0.00008 3.12873 D24 -0.00352 0.00000 0.00000 -0.00005 -0.00005 -0.00357 D25 -3.13897 0.00000 0.00000 0.00001 0.00001 -3.13896 D26 3.12510 0.00000 0.00000 -0.00008 -0.00008 3.12502 D27 -0.01035 0.00000 0.00000 -0.00002 -0.00002 -0.01037 D28 -0.00367 0.00000 0.00000 0.00004 0.00004 -0.00363 D29 -3.14140 0.00000 0.00000 0.00003 0.00003 -3.14137 D30 3.13176 0.00000 0.00000 -0.00003 -0.00003 3.13173 D31 -0.00597 0.00000 0.00000 -0.00003 -0.00003 -0.00600 D32 0.00383 0.00000 0.00000 -0.00002 -0.00002 0.00381 D33 -3.13695 0.00000 0.00000 0.00002 0.00002 -3.13694 D34 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D35 0.00078 0.00000 0.00000 0.00003 0.00003 0.00080 D36 0.00317 0.00000 0.00000 0.00002 0.00002 0.00319 D37 -3.13583 0.00000 0.00000 0.00007 0.00007 -3.13577 D38 -3.13922 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D39 0.00496 0.00000 0.00000 0.00003 0.00003 0.00499 D40 -0.02234 0.00000 0.00000 -0.00015 -0.00015 -0.02248 D41 3.13390 0.00000 0.00000 -0.00013 -0.00013 3.13377 D42 3.12570 0.00000 0.00000 -0.00015 -0.00015 3.12554 D43 -0.00125 0.00000 0.00000 -0.00014 -0.00014 -0.00138 D44 -3.12697 0.00000 0.00000 0.00002 0.00002 -3.12695 D45 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D46 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00024 D47 -3.13044 0.00000 0.00000 -0.00002 -0.00002 -3.13047 D48 3.12765 0.00000 0.00000 0.00000 0.00000 3.12765 D49 -0.01153 0.00000 0.00000 -0.00001 -0.00001 -0.01155 D50 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D51 -3.13907 0.00000 0.00000 0.00000 0.00000 -3.13906 D52 0.00053 0.00000 0.00000 -0.00002 -0.00002 0.00051 D53 -3.13931 0.00000 0.00000 -0.00001 -0.00001 -3.13932 D54 3.13096 0.00000 0.00000 0.00000 0.00000 3.13096 D55 -0.00888 0.00000 0.00000 0.00001 0.00001 -0.00887 D56 -0.00071 0.00000 0.00000 0.00003 0.00003 -0.00068 D57 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D58 3.13912 0.00000 0.00000 0.00002 0.00002 3.13914 D59 -0.00203 0.00000 0.00000 -0.00001 -0.00001 -0.00204 D60 0.00060 0.00000 0.00000 -0.00002 -0.00002 0.00058 D61 3.14131 0.00000 0.00000 -0.00002 -0.00002 3.14129 D62 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D63 -0.00072 0.00000 0.00000 0.00001 0.00001 -0.00071 D64 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00031 D65 3.13884 0.00000 0.00000 0.00001 0.00001 3.13885 D66 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14102 D67 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00187 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-4.473594D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5242 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5356 -DE/DX = 0.0 ! ! R3 R(1,26) 1.3914 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3913 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3871 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0766 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3833 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0754 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0753 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3829 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0753 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0755 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4931 -DE/DX = 0.0 ! ! R17 R(13,25) 1.1993 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3908 -DE/DX = 0.0 ! ! R19 R(14,19) 1.3937 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R21 R(15,24) 1.0724 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3845 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0748 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3876 -DE/DX = 0.0 ! ! R25 R(17,22) 1.0754 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3812 -DE/DX = 0.0 ! ! R27 R(18,21) 1.0749 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0728 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9515 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8319 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.4939 -DE/DX = 0.0 ! ! A3 A(2,1,28) 108.8442 -DE/DX = 0.0 ! ! A4 A(13,1,26) 109.0656 -DE/DX = 0.0 ! ! A5 A(13,1,28) 109.0028 -DE/DX = 0.0 ! ! A6 A(26,1,28) 107.5146 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5993 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.482 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8705 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7479 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.769 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.4789 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9828 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8299 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1864 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6767 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1933 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1297 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1941 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0412 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7647 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.5249 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.8749 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6 -DE/DX = 0.0 ! ! A25 A(1,13,14) 121.4655 -DE/DX = 0.0 ! ! A26 A(1,13,25) 117.6281 -DE/DX = 0.0 ! ! A27 A(14,13,25) 120.9054 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.0749 -DE/DX = 0.0 ! ! A29 A(13,14,19) 117.7094 -DE/DX = 0.0 ! ! A30 A(15,14,19) 119.2104 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.3395 -DE/DX = 0.0 ! ! A32 A(14,15,24) 120.7976 -DE/DX = 0.0 ! ! A33 A(16,15,24) 118.8597 -DE/DX = 0.0 ! ! A34 A(15,16,17) 119.9833 -DE/DX = 0.0 ! ! A35 A(15,16,23) 119.8111 -DE/DX = 0.0 ! ! A36 A(17,16,23) 120.2055 -DE/DX = 0.0 ! ! A37 A(16,17,18) 120.1111 -DE/DX = 0.0 ! ! A38 A(16,17,22) 119.9168 -DE/DX = 0.0 ! ! A39 A(18,17,22) 119.9721 -DE/DX = 0.0 ! ! A40 A(17,18,19) 119.8955 -DE/DX = 0.0 ! ! A41 A(17,18,21) 120.1365 -DE/DX = 0.0 ! ! A42 A(19,18,21) 119.9681 -DE/DX = 0.0 ! ! A43 A(14,19,18) 120.4602 -DE/DX = 0.0 ! ! A44 A(14,19,20) 118.8634 -DE/DX = 0.0 ! ! A45 A(18,19,20) 120.6762 -DE/DX = 0.0 ! ! A46 A(1,26,27) 107.9551 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 130.2 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -52.3522 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) -108.101 -DE/DX = 0.0 ! ! D4 D(26,1,2,7) 69.3468 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 10.3336 -DE/DX = 0.0 ! ! D6 D(28,1,2,7) -172.2186 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -74.7565 -DE/DX = 0.0 ! ! D8 D(2,1,13,25) 104.8861 -DE/DX = 0.0 ! ! D9 D(26,1,13,14) 162.1308 -DE/DX = 0.0 ! ! D10 D(26,1,13,25) -18.2266 -DE/DX = 0.0 ! ! D11 D(28,1,13,14) 45.0151 -DE/DX = 0.0 ! ! D12 D(28,1,13,25) -135.3423 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) -104.0015 -DE/DX = 0.0 ! ! D14 D(13,1,26,27) 18.7152 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) 136.7707 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.0829 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.1717 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 0.5945 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) -178.6601 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.0756 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.7759 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) -0.5841 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) 179.2673 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.2014 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) -179.8496 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) 179.0552 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) -0.5929 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.2103 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -179.9889 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 179.4366 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) -0.342 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) 0.2196 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) -179.7341 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 179.9984 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) 0.0446 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) 0.1819 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) -179.67 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.8642 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) 0.2839 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -1.2798 -DE/DX = 0.0 ! ! D41 D(1,13,14,19) 179.5595 -DE/DX = 0.0 ! ! D42 D(25,13,14,15) 179.0893 -DE/DX = 0.0 ! ! D43 D(25,13,14,19) -0.0715 -DE/DX = 0.0 ! ! D44 D(13,14,15,16) -179.1621 -DE/DX = 0.0 ! ! D45 D(13,14,15,24) 1.49 -DE/DX = 0.0 ! ! D46 D(19,14,15,16) -0.0133 -DE/DX = 0.0 ! ! D47 D(19,14,15,24) -179.3613 -DE/DX = 0.0 ! ! D48 D(13,14,19,18) 179.2012 -DE/DX = 0.0 ! ! D49 D(13,14,19,20) -0.6609 -DE/DX = 0.0 ! ! D50 D(15,14,19,18) 0.0069 -DE/DX = 0.0 ! ! D51 D(15,14,19,20) -179.8552 -DE/DX = 0.0 ! ! D52 D(14,15,16,17) 0.0303 -DE/DX = 0.0 ! ! D53 D(14,15,16,23) -179.8693 -DE/DX = 0.0 ! ! D54 D(24,15,16,17) 179.3907 -DE/DX = 0.0 ! ! D55 D(24,15,16,23) -0.5089 -DE/DX = 0.0 ! ! D56 D(15,16,17,18) -0.0407 -DE/DX = 0.0 ! ! D57 D(15,16,17,22) 179.9843 -DE/DX = 0.0 ! ! D58 D(23,16,17,18) 179.8585 -DE/DX = 0.0 ! ! D59 D(23,16,17,22) -0.1165 -DE/DX = 0.0 ! ! D60 D(16,17,18,19) 0.0342 -DE/DX = 0.0 ! ! D61 D(16,17,18,21) 179.984 -DE/DX = 0.0 ! ! D62 D(22,17,18,19) -179.9908 -DE/DX = 0.0 ! ! D63 D(22,17,18,21) -0.041 -DE/DX = 0.0 ! ! D64 D(17,18,19,14) -0.0173 -DE/DX = 0.0 ! ! D65 D(17,18,19,20) 179.8422 -DE/DX = 0.0 ! ! D66 D(21,18,19,14) -179.9672 -DE/DX = 0.0 ! ! D67 D(21,18,19,20) -0.1077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-42\Freq\RHF\6-31G(d)\C14H12O2\ASCHIEBER\05-Apr-2013 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq\ \Benzion 1 redo\\0,1\C,0.1230053171,-0.0553303772,0.103034794\C,0.0154 197055,0.0364419158,1.6206704537\C,1.1443412351,0.2515091133,2.3965961 175\C,1.0447696767,0.3749493256,3.774603123\C,-0.1915605743,0.28782894 46,4.3889210028\C,-1.3276446414,0.0813026848,3.6199145102\C,-1.2248605 353,-0.0415187183,2.246290862\H,-2.1124146778,-0.1961085634,1.65886093 08\H,-2.2921710839,0.0169235397,4.0909494608\H,-0.2726825104,0.3832094 422,5.4569081082\H,1.9296557411,0.543943193,4.3618611254\H,2.108671674 8,0.3358840686,1.9254262775\C,-0.5995807208,-1.3048692976,-0.421112887 5\C,-0.0134219411,-2.6687903423,-0.2611406928\C,1.2194033051,-2.899390 7386,0.3399578519\C,1.7173065936,-4.1875383864,0.4431750859\C,0.986999 149,-5.2535419759,-0.0540581047\C,-0.24410524,-5.0338100292,-0.6553051 707\C,-0.7405428063,-3.7490193831,-0.7580164102\H,-1.6896933648,-3.564 539227,-1.2226684251\H,-0.8113041577,-5.8610740715,-1.0417006237\H,1.3 747610109,-6.2533379453,0.0264363249\H,2.6700167193,-4.3562340194,0.91 12062051\H,1.7955071288,-2.0881959963,0.7399945308\O,-1.659384675,-1.1 492410421,-0.9605307616\O,-0.4108588651,1.0711776823,-0.5149441453\H,- 1.2598299084,0.8344729299,-0.8733923508\H,1.1695766149,-0.1122039398,- 0.1707450701\\Version=EM64L-G09RevC.01\State=1-A\HF=-686.8701999\RMSD= 1.631e-09\RMSF=5.495e-06\ZeroPoint=0.2415251\Thermal=0.2538546\Dipole= 0.6932637,-1.1922999,0.7072704\DipoleDeriv=0.3420422,-0.1733266,-0.022 5354,-0.1906404,0.5611308,-0.2607,-0.0234498,-0.1782645,0.7039215,-0.0 952643,-0.0249765,0.0124879,-0.0059871,-0.1771932,-0.1032076,0.002146, 0.0957908,0.0742848,0.0735241,0.0600894,-0.0431314,0.0164382,-0.147008 1,-0.0323463,-0.1188924,-0.0465385,-0.0926714,0.0964615,0.0520834,0.15 31901,0.0414323,-0.1090493,0.0299634,0.135856,0.0340035,-0.023467,-0.0 977198,0.0010536,-0.0323187,-0.0002662,-0.1198086,0.0233788,-0.0157369 ,0.0077124,0.1517094,0.1506377,-0.0007839,-0.1178035,0.0178592,-0.1145 811,0.0056049,-0.1266781,-0.0011802,-0.0298065,0.0055172,0.0214219,0.0 782968,0.0220279,-0.1329446,-0.0380222,0.1178415,-0.0144278,-0.1156664 ,-0.0068323,-0.0426702,-0.0787157,-0.0279663,0.1271941,-0.0137072,-0.0 855555,-0.0012293,0.0342828,-0.0840484,-0.0071826,0.0872623,-0.0179198 ,0.1247478,0.0006357,0.0715811,-0.0105861,0.0171442,0.0721562,-0.00494 55,0.0161637,-0.0041509,0.125072,-0.0240965,0.0161824,-0.0352552,-0.13 32427,-0.0619592,-0.0401968,-0.0951092,-0.028412,0.1207714,-0.0218595, -0.0816716,-0.0339085,-0.0026386,-0.0676621,-0.0032944,0.0859344,-0.00 32852,0.1347401,0.0083185,0.0936885,0.0048447,0.0180537,0.9237595,-0.4 597718,0.4559436,-0.3191874,1.6512433,0.3413519,0.3445994,-0.0315281,0 .5290573,-0.1178273,0.0935453,-0.0389848,0.2315958,-0.6742945,-0.02258 4,-0.0099279,-0.0034236,-0.0613928,-0.0468198,-0.1218365,0.0363676,0.0 670967,0.1977296,0.0908272,0.0390595,-0.0316085,-0.0588436,0.1265634,- 0.101877,0.1000914,-0.092519,-0.3530451,-0.091496,0.1359135,-0.0800945 ,-0.1143675,0.0693184,-0.0210861,0.0736053,-0.0512179,0.1966672,-0.004 8145,0.0690035,0.021859,-0.0381618,-0.1649281,0.1753064,0.0268144,0.25 16044,0.0295873,0.1364902,0.0219104,0.1101119,-0.1243014,0.0502879,0.0 769116,0.0933707,-0.1929091,0.0364488,-0.0729267,0.0346283,0.0440259,- 0.0269211,0.0209959,0.0035307,-0.0559545,0.0213808,0.1099107,0.0162206 ,-0.0493386,0.001302,0.1033651,0.0342618,-0.0744839,-0.061966,-0.06292 8,-0.0559396,-0.063622,-0.0581748,-0.0603283,0.0952892,0.0629594,0.068 7838,-0.0230621,0.0706502,-0.0982851,-0.0001427,-0.0234238,0.0095327,0 .1135511,-0.0601825,0.0420102,-0.0870194,0.0200433,0.0572585,-0.000207 6,-0.0990392,0.0122075,0.0873887,0.0623994,-0.0997656,-0.0804566,-0.06 7872,-0.0133289,-0.0358194,-0.053289,-0.0327636,0.0975752,-0.9997974,0 .3685001,-0.4493073,0.1826021,-1.0236845,-0.0940418,-0.3308377,0.11205 27,-0.6465391,-0.4288579,0.1733597,-0.11695,0.2009491,-0.9376896,0.265 2223,-0.0529193,0.1056737,-0.9048263,0.2650877,-0.0221744,0.0297003,-0 .1077992,0.473017,-0.0295297,0.0381945,0.0137302,0.3676738,-0.1240733, 0.0617757,0.0540862,0.0293807,0.0113335,-0.0088898,0.0083299,-0.011710 4,-0.0204506\Polar=135.6067732,-6.090062,129.7300698,19.5407017,17.935 3515,126.442039\PolarDeriv=-3.8165497,-0.0052469,3.1773808,1.8796343,0 .6112099,1.0360362,0.1629516,1.3213348,4.4273644,-1.3332122,5.693441,- 0.4422364,0.6084288,-0.5487327,2.722318,-0.1483225,-1.7975284,-3.07205 47,0.51075,0.5541843,0.1871852,1.1884489,0.4828947,0.2634066,0.1231226 ,-0.0255699,-3.4982404,0.7668066,-5.1311783,-2.7478936,-0.5540035,0.34 95712,-1.5493057,0.5019515,-2.369647,-8.9324498,0.4428401,-0.7855462,1 .2424034,-0.4317898,2.2990456,5.3494841,-0.3822421,2.3946955,0.4347938 ,-0.1138704,-1.269091,0.6097673,-1.6015475,-0.9586003,0.1686042,-1.064 7448,1.4601515,5.2430043,-0.4107722,-0.642532,-0.0061027,-0.333109,0.6 57206,3.8336156,-0.4008854,2.7617563,1.2154547,-0.374762,1.3851043,-0. 2344181,1.592324,0.3013557,-0.0678132,0.1048187,-1.3940798,-3.8877518, 0.2136755,0.3864772,-0.064659,-0.6808602,-1.0258977,-0.9608344,0.29003 79,-0.4005678,1.7694627,-0.4908238,4.0540812,-0.4869798,1.7471623,0.12 78519,0.4438215,-0.1725552,0.6390792,3.2469215,0.1416348,0.1834561,-0. 1925996,0.094508,-0.6002184,-2.6933714,0.8366069,-2.8695688,0.1195935, 0.1173397,1.5042098,-0.5949271,0.7626806,-0.0151749,-0.515565,0.269293 3,-0.8022124,-2.6597333,-0.6525595,0.0292611,-1.4554842,-0.4594909,-1. 7869124,-5.5529326,0.2570139,-2.1391062,-0.7268887,0.1986602,-1.658838 6,-0.3681734,-1.9257705,0.429449,0.4487414,0.6992301,0.7269325,2.86670 35,-5.2660018,-0.6406048,-0.217581,-2.2604017,-0.2621928,-1.2958235,-0 .430157,-0.8800104,-0.3762402,-0.1845662,-0.5376676,-0.3599016,-1.8025 831,-0.270149,-0.6758492,-1.7269129,-0.7191962,-2.2913163,-8.1742519,0 .1865684,-0.3636405,3.9939708,-0.0681879,-2.2405119,-0.3687344,-1.2532 102,-0.0070476,0.2165897,0.6977901,-0.1645503,2.841098,-0.1159887,0.15 91473,-2.8971888,0.0596849,2.658863,-0.2584717,0.2673862,-0.0168143,1. 6535146,-0.0809583,-0.6970386,0.0196896,-0.1221638,0.40769,-0.0436924, 1.5068754,0.806833,0.3627879,-0.1198851,0.6499358,-0.7640878,1.6761091 ,12.2820581,6.666124,1.5628827,0.6945146,4.0743286,0.9407741,2.7382224 ,0.8704237,1.3573652,0.834588,0.6517153,1.168519,0.7051782,2.9414195,0 .8370885,0.4746414,3.3389298,0.9547871,3.6847214,7.0500839,0.9026457,0 .484209,-2.3531299,-0.2451632,1.2886989,0.7265151,1.113794,0.5588933,- 0.2168873,-0.4268214,0.0363226,-2.066064,-0.1485865,-0.3675644,2.04573 18,0.1148179,-1.7648031,5.8115887,-6.705158,9.2213499,1.111035,-1.0500 393,1.5948512,-2.6581467,5.3324286,-13.2880404,0.4236892,-0.5660213,0. 1414292,1.1269831,-2.0719371,2.7068641,2.3898447,-1.5876098,2.723798,- 1.9305955,3.8251698,-9.4585459,0.4473823,-2.5537699,-0.4030389,3.83461 2,-8.9526987,19.0590456,0.2964578,-0.8405072,-0.0207919,0.820961,-0.80 66789,-1.9467079,-1.2986938,3.7585362,0.578414,2.0420325,-2.7867618,11 .4145621,-0.8637833,0.7183224,-0.471309,1.7075127,3.0699571,-7.1814045 ,0.92692,-0.7285445,-0.0349101,-0.7047437,-1.8810553,4.1755861,0.92442 8,1.4200921,1.6610172,1.062142,-0.5818288,2.1997535,-1.0075709,0.29885 47,-0.899737,-0.6464193,-2.8754631,10.8821616,-1.1631541,1.4240237,-0. 2647552,-2.3723685,-0.7744509,2.5297516,1.5222292,-0.123401,1.7843293, 2.1864137,-1.9695029,-1.1415285,-0.2702269,0.6086791,-0.1542525,-1.285 5596,0.3721843,-5.6523777,-0.62777,-0.7735181,-0.692695,-0.7420372,1.1 339736,-0.2041513,1.4627868,-4.2384174,-0.2361452,-1.5620326,3.2362931 ,-4.7981767,0.7842869,2.3934819,1.7633778,0.3007053,-2.5642956,2.29176 91,-0.316197,-0.8920845,-0.4823353,0.9594228,2.8222853,-1.6270739,-0.6 406084,-1.2823369,-1.9677727,-2.1776344,0.0720046,-2.5501121,0.1770503 ,-0.2806902,0.6912371,-1.3923953,5.5471401,-8.4738055,0.7724341,1.6129 169,1.1635387,0.8397181,1.1070772,-2.304397,-1.3051715,-0.3007256,-2.5 007839,-5.8310753,0.1393049,-0.4493152,-2.5498711,0.0041813,-1.5191084 ,0.2338575,-0.8750486,0.7560443,0.0756237,-0.2922388,0.1534241,-1.9988 716,0.0290376,-0.1161386,-2.0061348,0.119122,-1.8245425,-2.5561027,-2. 9636646,-3.0965468,-1.3691705,-1.4303112,-0.8900812,-1.6856914,-3.2128 024,-7.3128437,-1.1799537,-2.7147552,-1.2992873,-0.7823969,-1.1965308, -2.1821904,-1.2765468,-2.1899247,-1.7425999,1.6585715,-2.6053843,3.080 7011,0.0824691,-0.1817852,0.1127342,-1.4202959,3.4813008,-10.9972142,- 0.0014579,0.1272105,-0.38387,0.1880838,-0.3431335,0.5735775,0.4928315, -1.3165388,0.1391503,8.1322033,-1.9021854,0.7457421,2.726192,-0.618907 6,1.2629381,-1.159412,1.6399045,-0.907533,-0.4194988,0.6930875,-0.2055 131,2.6935319,-0.7164248,0.3303212,2.3181548,-0.6790023,1.6470842,1.82 58664,1.9544675,1.3952574,1.140426,0.7822004,0.6324137,0.901329,1.4873 853,5.1793213,0.653602,2.528155,1.633919,0.6630771,0.3975681,2.1072975 ,0.6112035,1.9572602,1.6409493,-9.0971157,6.2765087,-10.3880719,-3.145 1736,0.0378122,-3.4666192,0.7519223,-3.6072228,4.8504822,-0.1341921,-1 .4721519,0.2065498,-2.4581627,2.3632254,-4.2441311,-3.989475,2.1830852 ,-4.3014056,1.9708196,1.1002937,1.0426207,0.1963102,-0.1699333,-0.0500 188,0.7985525,-1.0856402,8.36747,1.2911181,-3.4783526,3.6091324,0.7027 809,-0.0875773,-0.3960575,0.1657995,2.82089,-2.5947595,-3.0120004,0.76 17742,-1.7702855,-1.8334001,0.4280095,-1.3903904,-0.0309787,-0.3522408 ,-2.0733865,-0.0241016,-0.3731848,-0.3780224,-0.690921,0.2140213,-0.80 02614,-1.3678526,0.3657455,-1.8870631,5.0304176,0.1497374,1.083784,-1. 9915791,0.0922958,2.1180519,0.0460651,1.3363628,-0.659112,0.2331831,-1 .2404586,0.0951662,-1.1509897,-0.0575988,-0.4934012,1.8110617,0.544327 1,-0.4938328\HyperPolar=46.1875577,3.2272982,-74.1931979,118.1803178,2 2.085094,-18.2925285,-32.6532411,11.8564286,-47.8773585,3.6823347\PG=C 01 [X(C14H12O2)]\NImag=0\\0.73329568,-0.02633464,0.54335167,0.00409832 ,-0.01599486,0.53359958,-0.11311187,-0.00494675,0.00869913,0.74711503, -0.00519518,-0.08558148,-0.03124696,0.05761630,0.22365793,0.01910687,- 0.01175912,-0.21575488,0.00632798,0.04909425,0.72437477,0.00876441,0.0 0195262,-0.00003315,-0.29170538,-0.04042416,-0.14317864,0.80755717,-0. 00019937,0.00374337,-0.00258517,-0.03034157,-0.08417053,-0.03137002,0. 07710554,0.18130423,-0.02799129,-0.01095284,-0.02017764,-0.03118699,-0 .01664944,-0.22270210,-0.04741680,0.05165322,0.76190599,-0.00398312,-0 .00373587,-0.00268415,0.07236615,0.00706291,-0.02528899,-0.16464742,-0 .01550475,-0.03982628,0.81156934,-0.00170466,0.00851647,0.00109816,-0. 00389436,0.00719461,-0.00842256,-0.00383738,-0.08117386,-0.03271060,0. 08308771,0.18222424,-0.00382181,-0.00090495,-0.00014456,-0.11545453,-0 .01821723,-0.03374034,0.06880326,-0.01960324,-0.36105770,0.03761637,0. 06451907,0.76614555,-0.00267191,0.00079633,-0.00137639,-0.12180010,-0. 01467932,-0.00685319,0.05033695,0.01763047,0.12662521,-0.33167747,-0.0 2799981,0.02976419,0.73760656,-0.00029900,-0.00053309,-0.00022268,-0.0 1416767,-0.01040419,-0.00003515,0.00882446,0.01161147,0.01261666,-0.01 684730,-0.08052590,-0.00952416,0.06526793,0.17978274,-0.00100064,0.000 48329,0.00121686,-0.00666730,-0.00169976,-0.00159003,0.03777513,0.0027 9101,-0.01532063,0.13793020,0.00345842,-0.20767248,-0.01878369,0.06404 649,0.84413334,-0.00701360,0.00004726,0.00269146,0.05226351,0.00740816 ,0.03717201,-0.02492908,-0.00592265,-0.04600412,-0.06854988,-0.0062167 0,0.03117483,-0.29875797,-0.03932723,-0.14313204,0.81905883,-0.0004516 2,0.00699047,0.00117737,0.01839627,0.01091905,0.00099981,-0.00667833,- 0.01089827,-0.01450636,-0.01491255,0.00926843,0.01383226,-0.02817814,- 0.08400056,-0.03121778,0.06986426,0.17958555,0.00422349,-0.00155884,0. 00298422,0.12651113,0.01307150,-0.01665175,-0.04574767,-0.01464181,-0. 09881320,-0.05611384,0.00328477,0.10785664,-0.03495492,-0.01839451,-0. 22708473,-0.04825580,0.05236717,0.76289648,0.00797647,-0.00105069,0.00 603933,-0.30956923,-0.01161075,0.12329640,-0.06915868,-0.01568282,-0.0 5611012,-0.04014581,0.00207767,0.05681212,0.07495210,0.00502861,-0.026 20083,-0.16658589,-0.01448422,-0.03876269,0.79054658,0.00349054,0.0023 7036,0.00039110,-0.02446906,-0.08347284,0.00117238,-0.00523014,0.01002 522,0.00369333,0.00214428,-0.00808819,-0.00249626,-0.00524923,0.007762 44,-0.00709824,-0.00242054,-0.08027387,-0.03170045,0.07419525,0.183577 42,0.03424533,-0.00033627,-0.01706621,0.01720728,-0.00976889,-0.196590 25,0.03094296,0.01265011,0.10449512,0.05461651,-0.00102748,-0.08480390 ,-0.11314973,-0.01775373,-0.03484514,0.07064248,-0.01997870,-0.3726311 8,0.04545793,0.06510964,0.78460794,-0.00009881,0.00100853,-0.00149234, -0.02010557,-0.00460829,-0.02031213,-0.00418511,-0.00090786,0.00437750 ,0.00009774,0.00017336,0.00098313,0.00151435,-0.00059536,0.00146830,0. 00825384,0.00080594,0.00383812,-0.28168022,-0.03884164,-0.13583932,0.2 9539044,-0.00020895,-0.00333748,-0.00060017,-0.00193905,0.00447345,-0. 00107683,-0.00099947,0.00763768,-0.00032926,0.00028920,-0.00051239,-0. 00005308,-0.00076351,0.00849737,-0.00141918,-0.00287535,0.00488715,-0. 00122704,-0.03893073,-0.05450416,-0.02651763,0.04298864,0.03980179,-0. 00041378,0.00033069,0.00043845,0.01356732,0.00276882,0.01575101,0.0039 7195,-0.00045985,-0.00115043,0.00095194,0.00010596,-0.00074339,0.00204 793,-0.00126334,-0.00640713,-0.03246092,-0.00514771,-0.01221818,-0.136 20350,-0.02675852,-0.16473471,0.14788088,0.03033388,0.16966761,-0.0000 5698,0.00008317,-0.00037727,0.00195226,-0.00071050,-0.00002063,0.00039 741,0.00001998,-0.00089307,-0.00308428,-0.00173778,-0.00453567,-0.0193 6607,-0.00111768,0.01671541,-0.31922182,-0.01945234,0.11995385,0.00314 522,-0.00029963,-0.00138435,0.00093695,0.00073529,0.00051740,0.3354166 0,0.00008281,0.00005550,-0.00013143,-0.00099260,0.00857358,-0.00138777 ,0.00003648,-0.00045071,-0.00012835,-0.00168038,0.00772158,-0.00146844 ,-0.00473902,0.00468946,0.00291881,-0.01931894,-0.04863233,0.00557664, 0.00332525,0.00523150,-0.00179450,0.00059348,-0.00501272,0.00064156,0. 02199837,0.03384285,0.00188574,-0.00035934,0.00022777,-0.00074479,-0.0 0147365,-0.00670439,-0.00086332,-0.00021316,-0.00108168,-0.00389305,-0 .00141769,-0.00184492,-0.01947026,-0.00121450,0.01536894,0.11982955,0. 00546995,-0.13218160,0.03463261,0.00257755,-0.00836794,-0.00059708,0.0 0056769,0.00115891,-0.13044977,-0.00510106,0.13249073,0.00000534,0.000 21405,0.00001857,-0.00151600,-0.00012677,-0.00009270,-0.00576440,-0.00 151394,0.00240111,0.00523775,0.00342494,0.03398649,-0.07571236,-0.0011 3564,0.02306698,0.00972829,-0.00248802,-0.03103496,-0.00491516,-0.0018 0208,-0.00307900,0.00022975,-0.00012206,-0.00152905,0.00103174,0.00074 087,0.00075335,0.07048283,0.00002559,-0.00107532,-0.00007638,-0.000183 76,-0.00062356,0.00016363,-0.00141830,0.00846800,-0.00037588,-0.000120 26,0.00513244,0.00246983,-0.00123355,-0.04979738,-0.02957578,0.0011236 1,0.00440117,-0.00532351,-0.00180331,0.00790227,-0.00124616,0.00005056 ,-0.00011485,-0.00027121,0.00059974,-0.00462848,0.00064668,0.00205788, 0.03514001,0.00002614,-0.00000309,0.00020008,-0.00016780,0.00008132,0. 00074534,0.00314293,-0.00038494,0.00093604,-0.00227040,-0.00176123,-0. 00985721,0.02308988,-0.02945487,-0.37458519,0.00522065,-0.00123633,-0. 01352802,-0.00375060,-0.00123271,0.00007174,0.00024403,-0.00004678,-0. 00082222,-0.00062329,0.00049697,0.00094620,-0.02526387,0.03279600,0.39 583279,0.00020886,0.00001609,0.00037547,0.00165671,-0.00075371,0.00140 348,0.00774960,0.00075059,0.00384302,-0.27984230,-0.04267141,-0.136483 59,-0.01917697,-0.00518777,-0.02143668,-0.00427169,-0.00111088,0.00451 981,0.00009002,0.00018373,0.00097738,-0.00001037,0.00013616,-0.0000991 5,-0.00116852,-0.00021838,-0.00102950,0.00106884,0.00081517,0.00050066 ,0.29287481,-0.00028130,-0.00005393,0.00026798,-0.00032821,0.00806604, -0.00135184,-0.00305304,0.00411887,-0.00144041,-0.04306443,-0.05458152 ,-0.02859383,-0.00108409,0.00472468,-0.00163242,-0.00123735,0.00822372 ,-0.00057258,0.00008868,-0.00056736,0.00031660,0.00011208,-0.00116700, 0.00011456,-0.00006819,0.00000708,-0.00008060,0.00064870,-0.00487439,0 .00064971,0.04730806,0.04069190,-0.00143221,-0.00077176,-0.00002131,0. 00210463,-0.00113987,-0.00638664,-0.03241127,-0.00583957,-0.01193314,- 0.13641912,-0.02878509,-0.16472891,0.01472829,0.00282725,0.01516283,0. 00377467,-0.00049562,-0.00074565,0.00103470,0.00007494,-0.00078456,-0. 00011755,0.00011912,0.00005507,0.00079154,0.00013007,0.00053616,-0.000 85501,0.00050837,0.00092137,0.14829422,0.03215303,0.16752219,-0.000191 54,0.00107195,0.00236375,-0.02103039,-0.00207940,0.01610665,-0.3134250 5,-0.02428875,0.11694847,0.00271548,-0.00045371,-0.00127883,0.00206230 ,-0.00088850,0.00013481,0.00035426,-0.00001985,-0.00092221,-0.00323285 ,-0.00184201,-0.00461002,-0.00119899,-0.00005136,0.00089281,-0.0000511 4,0.00016420,0.00008011,-0.00005132,-0.00003318,-0.00007656,0.00090174 ,0.00086966,0.00051977,0.33104435,0.00012704,-0.00456044,-0.00023704,- 0.00430167,0.00437184,0.00315868,-0.02542762,-0.04833649,0.00769361,0. 00346895,0.00496752,-0.00153092,-0.00083275,0.00799620,-0.00167505,-0. 00007441,-0.00054031,-0.00019721,-0.00163272,0.00726725,-0.00141577,-0 .00026744,0.00021868,0.00018370,0.00013170,-0.00111723,0.00013092,0.00 018869,0.00002382,-0.00008965,0.00065062,-0.00467928,0.00064914,0.0277 2540,0.03461295,-0.00133679,0.00080844,0.00098661,-0.01756051,-0.00138 073,0.01310705,0.11804000,0.00721608,-0.13056560,0.03498067,0.00339767 ,-0.00820810,-0.00074162,-0.00159455,-0.00678298,-0.00079508,-0.000138 63,-0.00097069,-0.00396352,-0.00132433,-0.00184115,-0.00096568,-0.0000 1812,0.00060910,0.00007395,0.00012772,0.00006431,0.00171028,0.00012166 ,-0.00067001,-0.00073331,0.00046191,0.00111252,-0.12850625,-0.00682566 ,0.13323302,-0.11357070,-0.04494346,0.00320999,0.00593701,0.00907027,- 0.00750251,-0.00185316,0.00010942,0.00341781,0.00048032,-0.00032889,-0 .00055019,-0.00036173,0.00018518,0.00044521,-0.00134846,-0.00073464,0. 00022405,0.00426134,0.00042237,0.00354389,-0.00217773,0.00151603,0.001 63444,-0.00009230,-0.00003756,0.00049049,-0.00015818,-0.00000490,-0.00 001014,-0.00001411,-0.00004030,0.00041670,0.00010515,-0.00021181,-0.00 029232,0.94498771,-0.01904716,-0.17371813,-0.01848704,0.00034418,0.006 11638,-0.01246439,-0.00122446,-0.00048455,0.00300480,-0.00027445,-0.00 123017,0.00105440,0.00066636,0.00025605,0.00144116,0.00033178,-0.00053 818,-0.00060309,-0.00090148,-0.00027773,0.00311207,0.00073252,0.000431 88,-0.00094739,-0.00031108,0.00010023,0.00050165,0.00000344,0.00022031 ,0.00032341,0.00021616,0.00012598,0.00060724,-0.00002264,0.00090344,-0 .00047950,-0.07706767,0.61730450,0.00070473,-0.03642761,-0.10534693,-0 .02016007,-0.02846021,-0.01780225,0.00148388,-0.00061771,-0.00446836,- 0.00136609,0.00112076,0.00024570,0.00091684,-0.00000861,-0.00007690,-0 .00126199,0.00048618,-0.00103138,0.00083623,-0.00014508,0.00092288,0.0 0048522,-0.00092305,-0.00028944,-0.00005588,-0.00003949,0.00025627,0.0 0001161,-0.00007067,0.00009221,0.00006185,0.00001136,-0.00020393,-0.00 006600,-0.00056580,0.00004887,0.35018841,-0.00845429,0.45344640,0.0168 2518,-0.00882752,-0.00218975,-0.00127681,-0.00132699,0.00027217,0.0002 3465,0.00004111,-0.00084553,-0.00022690,0.00005248,0.00014937,0.000211 41,0.00002640,-0.00010073,0.00001305,0.00003265,-0.00026107,-0.0003153 8,0.00016055,0.00002159,0.00010326,-0.00012433,-0.00007114,0.00001560, 0.00000292,-0.00006230,0.00001411,-0.00000779,-0.00000746,-0.00000002, -0.00003958,-0.00007737,-0.00001332,-0.00002165,0.00003731,-0.12276344 ,0.02035828,-0.01655470,0.65937338,0.01141449,-0.01214868,0.00167919,- 0.00111998,-0.00243303,0.00029618,0.00048783,-0.00008723,-0.00022683,0 .00017659,0.00017879,-0.00036054,-0.00034715,-0.00005791,-0.00026098,- 0.00003235,0.00018756,0.00036886,0.00011839,-0.00024804,-0.00061636,-0 .00003345,-0.00005826,0.00021544,0.00007402,-0.00002197,-0.00007551,0. 00000224,-0.00004092,-0.00008605,-0.00005469,-0.00003811,-0.00012714,0 .00004037,-0.00003326,0.00005332,0.01823827,-0.23076645,-0.00452280,-0 .01887388,0.71401838,0.00055349,-0.00885338,0.01790556,0.00161117,0.00 221712,0.00083536,-0.00018796,0.00014731,0.00035456,0.00011025,-0.0000 9511,-0.00011518,-0.00014347,-0.00000359,0.00006569,0.00025608,-0.0000 6675,0.00023786,-0.00019347,-0.00025245,-0.00029788,0.00005274,0.00007 922,-0.00007598,-0.00000279,-0.00000841,-0.00001645,0.00000569,0.00002 449,-0.00000103,-0.00000057,-0.00003852,0.00001972,0.00005640,0.000047 99,0.00001772,-0.01469008,-0.00450810,-0.09921348,0.25018528,0.0520568 2,0.30181302,0.00238976,0.00010548,0.00064670,-0.00085992,0.00066408,0 .00092312,-0.00009117,0.00083318,0.00066069,0.00027509,0.00016930,-0.0 0119690,-0.00099420,-0.00018412,-0.00002948,0.00027938,0.00008781,0.00 099982,0.00098471,0.00002505,-0.00090153,-0.00022252,0.00010104,0.0000 7806,-0.00001466,0.00000411,0.00001996,-0.00003691,-0.00002222,0.00001 585,0.00001964,0.00001094,-0.00000813,-0.00020331,-0.00039270,0.000083 92,-0.01123993,0.01375896,-0.00308946,-0.29736417,0.06659525,-0.104979 29,0.65181360,-0.00050668,-0.00144550,-0.00033902,0.00027454,-0.001200 01,-0.00011766,0.00055945,0.00014086,-0.00011817,-0.00006334,0.0001145 6,-0.00027213,-0.00010787,-0.00005114,-0.00015735,-0.00014425,0.000037 97,0.00013674,0.00007686,-0.00019612,-0.00000743,-0.00008435,-0.000026 21,0.00000518,-0.00003373,0.00000706,0.00001258,-0.00002852,-0.0000078 4,0.00003748,0.00000740,-0.00001714,-0.00004139,-0.00031343,-0.0003557 9,0.00012962,0.03082317,0.00329876,0.01613919,-0.01623285,-0.16453967, -0.01769749,0.01766126,0.80395624,0.00244163,0.00028967,-0.00081819,-0 .00037634,-0.00102123,-0.00046391,0.00061077,-0.00027463,-0.00013265,- 0.00011900,-0.00004187,0.00011018,0.00001912,0.00002049,0.00001102,-0. 00011370,-0.00002344,0.00008304,0.00009357,-0.00022532,0.00006355,-0.0 0009678,0.00008684,0.00002665,-0.00000118,0.00002227,0.00001188,-0.000 01709,0.00000229,-0.00000666,-0.00000706,0.00000723,-0.00002150,-0.000 13735,-0.00002276,-0.00007687,-0.00188643,0.00795021,-0.00100928,-0.11 425506,0.02338960,-0.13189541,0.24849953,0.08556071,0.31014247,-0.0012 5217,-0.00013945,0.00037434,0.00023470,0.00008482,0.00008697,-0.000030 80,-0.00020049,-0.00017601,0.00001736,-0.00002716,0.00027048,0.0001882 0,0.00005372,-0.00002188,-0.00004826,-0.00002000,-0.00016858,-0.000201 76,-0.00003071,0.00002980,-0.00000316,0.00001298,0.00002227,0.00002165 ,-0.00000753,-0.00002612,0.00001748,-0.00000439,-0.00003811,-0.0000320 0,-0.00003532,-0.00003753,0.00014248,0.00013454,0.00001227,-0.00483634 ,0.00091319,-0.00699736,-0.00398820,0.03239499,-0.00416393,-0.17555650 ,0.12240737,-0.03539085,0.71030609,-0.00016916,0.00005858,0.00071487,- 0.00015947,0.00038033,0.00012273,-0.00022733,-0.00012244,-0.00031296,- 0.00005655,-0.00008837,0.00018572,0.00016046,0.00002748,0.00006248,-0. 00003532,-0.00005277,-0.00016872,0.00010320,0.00020519,0.00003741,-0.0 0006660,0.00004141,0.00008421,0.00003160,-0.00001330,-0.00001526,0.000 00727,0.00000576,-0.00003616,-0.00001202,0.00001589,0.00000435,0.00015 255,0.00019419,-0.00003009,-0.00029907,0.00855087,-0.00016573,0.110246 74,0.02812555,0.05750468,0.02402762,-0.33748508,-0.01849772,-0.0406795 4,0.73765121,0.00032482,0.00038902,-0.00099479,-0.00001812,-0.00044769 ,-0.00022955,0.00010842,-0.00021122,-0.00013526,0.00003603,-0.00000979 ,0.00018311,0.00013090,0.00001394,-0.00003064,-0.00011534,-0.00000868, -0.00011509,-0.00019422,-0.00008053,0.00015443,0.00000651,0.00000003,0 .00001937,0.00001428,0.00000637,-0.00001413,0.00000766,0.00000558,-0.0 0002141,-0.00001630,-0.00000195,-0.00002092,0.00006569,0.00010417,0.00 000307,-0.00730678,0.00059100,0.00580334,0.00471528,0.01836150,0.01622 985,-0.04667349,0.03211094,-0.09847188,0.27543437,0.04687699,0.3085858 8,-0.00013794,0.00008495,-0.00063973,0.00012854,-0.00041996,-0.0000797 1,0.00015460,0.00000152,0.00017549,0.00004323,0.00005891,-0.00008653,- 0.00006947,-0.00000858,-0.00006428,0.00000110,0.00003563,0.00008223,-0 .00009059,-0.00014650,-0.00001901,0.00003806,-0.00001479,-0.00004112,- 0.00000666,0.00000639,0.00000262,-0.00000196,-0.00000757,0.00000732,-0 .00000148,-0.00000781,-0.00000559,-0.00007219,-0.00007954,0.00001636,- 0.00310058,-0.00366943,-0.00165925,-0.07816812,-0.03119196,-0.03819963 ,0.08632265,-0.06278097,0.03268406,-0.20723848,-0.02901885,-0.06959641 ,0.64061473,-0.00015102,0.00009269,-0.00026423,0.00003411,-0.00030543, 0.00010694,0.00013010,0.00000615,0.00002742,0.00002554,0.00004928,-0.0 0006893,-0.00004080,0.00000346,-0.00009996,-0.00003076,0.00003527,0.00 004003,-0.00003206,-0.00008281,-0.00004189,-0.00002248,-0.00001222,0.0 0002105,0.00000554,-0.00000919,-0.00001265,-0.00000208,-0.00001292,-0. 00000520,-0.00000869,-0.00002413,-0.00002929,-0.00001761,-0.00005558,0 .00002861,-0.00221929,0.00184608,-0.00080393,-0.03305106,-0.01783298,- 0.01740915,0.01603054,-0.06621648,-0.00073312,-0.12740646,-0.28718252, -0.08955170,-0.05989074,0.83194376,-0.00027689,-0.00000661,-0.00007040 ,0.00007402,-0.00013394,0.00004717,0.00005931,0.00005318,0.00013564,0. 00003989,0.00003702,-0.00009953,-0.00008195,-0.00001636,-0.00003874,0. 00002231,0.00002137,0.00008313,-0.00001343,-0.00007485,-0.00007049,0.0 0001433,-0.00000905,-0.00001938,-0.00000621,0.00000520,0.00000046,-0.0 0000267,-0.00000184,0.00000703,0.00000169,-0.00000245,-0.00000410,-0.0 0004123,-0.00006065,0.00001241,-0.00155900,-0.00159352,-0.00159631,-0. 03883848,-0.01698884,-0.03108742,0.04168566,-0.04062059,0.02511353,-0. 08083068,-0.03923761,-0.12401145,0.23160568,0.04675864,0.29575001,0.00 095760,-0.00073747,0.00148950,0.00003011,0.00065801,-0.00006192,-0.000 23219,-0.00004017,-0.00016542,-0.00008663,-0.00009009,0.00020811,0.000 17144,0.00002554,0.00010817,0.00004549,-0.00004225,-0.00018826,-0.0000 7885,0.00017140,0.00012216,0.00005676,-0.00003838,-0.00001703,-0.00000 231,-0.00000625,0.00000009,0.00000860,0.00001307,0.00001216,0.00001733 ,0.00001767,0.00003600,0.00007988,0.00011459,-0.00004396,0.00242681,-0 .00748020,-0.00399708,0.07912055,0.02144843,0.03670413,-0.06382419,0.0 5346360,-0.02191212,-0.02936357,-0.09453584,-0.03099791,-0.30498878,0. 07949966,-0.10622279,0.65188209,0.00029118,-0.00015332,-0.00001526,0.0 0010232,-0.00040290,0.00008725,0.00015137,-0.00003588,0.00007282,0.000 05415,0.00005372,-0.00002090,-0.00003106,0.00000528,-0.00009740,-0.000 00270,0.00003973,0.00003653,-0.00014393,-0.00010730,-0.00006439,0.0000 3866,-0.00003868,-0.00000852,0.00000978,-0.00000647,-0.00001800,0.0000 0483,-0.00001219,-0.00000778,-0.00000965,-0.00001915,-0.00002445,-0.00 001567,-0.00003533,0.00002389,-0.00774408,-0.00310403,-0.00537999,-0.0 5516031,-0.06229442,-0.03628031,0.05497765,-0.05130097,0.02333382,-0.0 1811173,0.08812789,-0.00027865,-0.01857569,-0.17240408,-0.02056334,0.0 1639947,0.80703828,0.00098193,-0.00020237,-0.00028801,-0.00013336,0.00 002345,-0.00011287,-0.00008320,-0.00003383,-0.00011528,-0.00004633,-0. 00002829,0.00010208,0.00008834,0.00000786,0.00004802,0.00001225,-0.000 02137,-0.00009959,-0.00004305,0.00006716,0.00007913,0.00003568,-0.0000 1070,-0.00002123,-0.00000681,0.00000632,0.00000494,0.00000513,0.000008 63,0.00000671,0.00000575,0.00000978,0.00001077,0.00003022,0.00005289,- 0.00001363,-0.00380856,-0.00506487,0.00526823,0.02844502,0.00247411,0. 02545863,-0.02182470,0.02215753,-0.01691795,-0.02214620,-0.03909148,-0 .00582621,-0.11773029,0.02945638,-0.13445510,0.25073190,0.08378193,0.3 0125462,-0.00291089,0.00173134,-0.00195704,0.00017042,0.00023728,-0.00 045261,-0.00025159,-0.00012352,0.00009738,-0.00005290,-0.00004032,0.00 013420,0.00011776,0.00001954,0.00010082,0.00002341,-0.00001430,-0.0001 6894,0.00004851,0.00009535,0.00022990,0.00007002,0.00000609,-0.0000507 3,-0.00002334,-0.00000050,0.00004316,0.00000282,0.00001193,0.00003026, 0.00002188,0.00002108,0.00005879,0.00004200,0.00009136,-0.00005898,0.0 2275277,0.00980716,0.01142926,-0.19880204,-0.11432651,-0.07366656,-0.0 3190298,-0.01829216,-0.02334134,-0.00395715,-0.01233353,0.00098130,-0. 00561340,0.03921253,-0.00251744,-0.17635647,0.12176536,-0.03550142,0.7 1218863,0.00470519,-0.00164591,0.00302817,-0.00029032,0.00079703,0.000 12220,-0.00024913,0.00003993,-0.00049336,-0.00018471,-0.00009676,0.000 22803,0.00022009,0.00001951,0.00011316,0.00001828,-0.00006074,-0.00026 308,0.00003320,0.00030257,0.00011390,0.00002546,-0.00005580,0.00002185 ,-0.00000492,-0.00000114,-0.00000299,0.00000517,0.00001562,0.00001033, 0.00001686,0.00001414,0.00001724,0.00005568,0.00008092,-0.00002310,-0. 00522698,-0.04132315,-0.00832072,-0.03044849,-0.25883191,-0.03727703,- 0.09205788,0.08271778,-0.03811543,-0.00869782,-0.11710555,-0.01702051, 0.11496067,0.03812846,0.06218036,0.02480801,-0.35132404,-0.01942822,-0 .06045834,0.75176080,-0.00159497,0.00069193,0.00117512,0.00016307,0.00 053693,-0.00010646,-0.00012871,0.00003498,0.00019384,0.00001495,-0.000 05570,-0.00002013,-0.00002250,0.00000551,0.00007584,0.00004755,-0.0000 1970,-0.00002113,0.00002207,0.00001234,0.00011865,0.00003519,0.0000281 6,-0.00005191,-0.00001377,0.00000499,0.00002812,-0.00000036,0.00000668 ,0.00001306,0.00000973,0.00001305,0.00003260,0.00001359,0.00003663,-0. 00002927,0.00923871,0.00026532,0.00824379,-0.06387158,-0.07938103,-0.1 2266235,-0.03170633,-0.00084127,-0.00701160,0.00132618,-0.01887629,-0. 00998466,0.00626963,0.02345905,0.01426636,-0.04687635,0.03017274,-0.09 915272,0.26710671,0.03611018,0.31648473,0.00004050,-0.00001095,-0.0001 6392,-0.00001192,-0.00001178,-0.00001251,-0.00001905,-0.00002270,-0.00 000034,0.00000586,-0.00000386,0.00001914,0.00000930,0.00000180,0.00000 712,0.00000776,0.00000122,-0.00001194,-0.00002277,0.00000208,0.0000178 0,0.00002516,-0.00000356,-0.00000779,0.00000065,0.00000078,0.00000169, 0.00000197,0.00000077,-0.00000041,-0.00000036,0.00000250,0.00000217,0. 00001426,0.00001677,-0.00000533,-0.00360611,0.00110088,0.00046664,-0.0 1127073,0.00350205,-0.00835524,0.00117283,-0.00301841,-0.00331652,0.00 046554,-0.00002997,0.00053790,0.00251564,0.00214924,-0.00308853,-0.003 11454,-0.00056726,-0.00515543,-0.31596108,0.04603507,-0.13015448,0.329 11894,-0.00007201,0.00004221,-0.00006194,0.00012773,0.00013214,-0.0001 1811,-0.00006695,-0.00003891,0.00007422,0.00000641,-0.00002183,0.00005 643,0.00003488,0.00000573,0.00003209,0.00003586,-0.00000252,-0.0000355 0,-0.00007934,-0.00000150,0.00004785,0.00004858,-0.00001561,-0.0000321 6,-0.00000923,0.00000461,0.00000763,0.00000457,0.00000542,0.00001181,0 .00000720,0.00000514,0.00001906,0.00001896,0.00004001,-0.00001744,-0.0 0227279,0.00083434,-0.00058372,-0.02443343,0.01272686,-0.01163988,-0.0 0250909,-0.00503894,-0.00273494,-0.00030025,-0.00127354,-0.00020759,0. 00237070,-0.00619075,-0.00057238,0.03040452,0.00233533,0.01503021,0.04 813125,-0.08160130,0.02108777,-0.05256025,0.07858324,-0.00011267,-0.00 001479,0.00028453,0.00006976,0.00004142,0.00001244,-0.00001158,-0.0000 1713,0.00001269,0.00001392,-0.00000468,0.00002635,0.00001723,0.0000026 5,-0.00001367,0.00001385,0.00001200,-0.00001278,-0.00007560,0.00001966 ,-0.00003831,0.00002373,-0.00005264,0.00001292,0.00000497,-0.00000953, -0.00001308,0.00000297,-0.00000064,0.00000350,0.00000488,0.00000078,0. 00000503,0.00002026,0.00001953,-0.00000565,0.00018436,0.00105607,-0.00 417300,-0.01164831,0.00262593,0.00014342,-0.00321572,-0.00290614,0.005 00251,0.00049959,-0.00003165,-0.00035702,-0.00308828,-0.00073143,0.007 33875,-0.00142916,-0.00088361,0.00599204,-0.13010617,0.02013629,-0.115 39062,0.14510872,-0.02166871,0.10553520,-0.00021224,0.00011462,-0.0000 0018,0.00001034,0.00001331,-0.00000383,-0.00000383,-0.00000858,0.00001 619,0.00000995,-0.00000619,-0.00000075,-0.00000439,-0.00000117,0.00000 740,-0.00000200,-0.00000248,0.00000320,0.00000366,-0.00000767,0.000001 10,-0.00000158,0.00000681,-0.00000148,0.00000145,0.00000211,0.00000092 ,0.00000012,0.00000126,-0.00000293,-0.00000157,0.00000381,0.00000149,0 .00000517,0.00001282,-0.00000273,0.00061359,0.00077476,0.00032719,0.00 139195,0.00329050,-0.00332257,-0.00064213,0.00101696,-0.00002734,-0.00 349063,0.00276322,-0.00556657,-0.00999795,-0.02748668,-0.01067293,-0.1 5383502,-0.12340107,-0.06924042,0.01289299,0.01195287,0.00551393,-0.00 035056,-0.00091372,0.00242082,0.15444925,0.00041840,-0.00003410,0.0002 3917,-0.00004448,-0.00005780,0.00008541,0.00003648,-0.00000475,-0.0000 4390,0.00001010,0.00000469,-0.00000239,-0.00000451,-0.00000079,-0.0000 1862,-0.00001769,0.00000144,0.00001443,-0.00000557,-0.00001140,-0.0000 4071,-0.00001935,0.00000254,0.00001759,0.00001037,-0.00000225,-0.00001 231,-0.00000006,-0.00000204,-0.00001131,-0.00000596,-0.00000154,-0.000 01154,0.00000865,0.00000617,0.00000685,-0.00197667,-0.00039361,-0.0011 4910,0.00416567,-0.00465460,0.00059876,0.00097918,-0.00013379,0.000506 93,0.00210918,0.00112013,0.00026128,0.00517122,0.01046240,0.00332180,- 0.12338818,-0.25484463,-0.08737968,-0.02052664,-0.01922517,-0.01331469 ,0.00010305,0.00113188,0.00080740,0.13321208,0.26585674,0.00003711,0.0 0003951,-0.00015761,-0.00000535,-0.00004346,-0.00001110,0.00000258,-0. 00002448,-0.00002239,-0.00000004,0.00000262,0.00001561,0.00001172,0.00 000390,-0.00000612,-0.00001212,0.00000437,-0.00000594,-0.00000852,0.00 000347,-0.00000300,-0.00000193,-0.00000459,0.00001006,0.00000666,-0.00 000532,-0.00000513,0.00000024,-0.00000270,-0.00000445,-0.00000100,-0.0 0000004,-0.00000053,0.00000814,0.00000786,-0.00000234,-0.00001939,0.00 032544,0.00022027,-0.00323861,0.00011734,0.00703414,-0.00004540,0.0005 8077,-0.00030485,-0.00564485,0.00054336,0.00524777,-0.00679104,-0.0133 0737,-0.00040750,-0.06925176,-0.08738463,-0.09206060,0.00165536,0.0032 8591,0.00608990,0.00255672,0.00027967,-0.00397254,0.07820245,0.0954232 6,0.08283406,-0.00005472,0.00003131,-0.00007112,0.00002491,-0.00002117 ,-0.00003943,-0.00000336,-0.00001990,-0.00000107,-0.00000064,-0.000002 90,0.00002781,0.00002223,0.00000217,-0.00000037,-0.00000162,-0.0000018 4,-0.00002454,-0.00003269,-0.00000516,0.00002669,0.00001168,-0.0000055 9,-0.00000570,-0.00000303,0.00000201,0.00000079,0.00000167,0.00000244, 0.00000288,0.00000083,-0.00000045,0.00000114,0.00000621,0.00001094,-0. 00000279,-0.00037078,-0.00018557,0.00045213,-0.00101447,-0.00073252,-0 .00035019,0.00005808,-0.00328352,-0.00478311,0.01356416,-0.01878166,0. 00154391,-0.10967046,0.10337916,-0.01828083,-0.00334088,0.03168066,-0. 00115705,-0.00407205,0.00059658,-0.00630492,-0.00038687,0.00142633,0.0 0019492,-0.00002065,-0.00090466,0.00230248,0.10495492,-0.00006593,0.00 009927,0.00000751,0.00000674,-0.00005057,0.00002316,0.00001473,-0.0000 4154,-0.00003459,0.00001322,-0.00000067,0.00003664,0.00002198,0.000007 09,-0.00000925,-0.00002150,-0.00000171,-0.00001825,-0.00002638,-0.0000 1773,-0.00000118,-0.00000991,0.00000701,0.00000849,0.00000939,-0.00000 091,-0.00000716,0.00000282,-0.00000256,-0.00001354,-0.00000889,-0.0000 0362,-0.00000912,0.00002385,0.00003044,0.00000197,-0.00028270,0.000360 28,0.00003993,-0.00072354,0.00036836,-0.00025109,-0.00352453,-0.002437 73,-0.00311939,0.01333448,-0.01858190,0.00391042,0.10330174,-0.3382480 7,0.01887891,-0.00038912,0.00054694,-0.00085263,0.00091662,0.00189780, -0.00030010,-0.00011834,-0.00012104,-0.00002475,0.00028421,0.00084372, 0.00079643,-0.11292655,0.35573686,-0.00014745,-0.00003857,0.00007845,0 .00001729,0.00005932,0.00003282,-0.00002564,-0.00000121,-0.00000383,0. 00000198,-0.00000113,0.00000380,-0.00000003,0.00000587,0.00000154,0.00 001033,0.00000223,-0.00000032,0.00000121,0.00001259,-0.00001622,0.0000 0132,-0.00000263,0.00000055,0.00000267,-0.00000446,-0.00000159,0.00000 158,-0.00000364,-0.00000250,-0.00000130,-0.00000343,0.00000010,0.00001 187,0.00000567,0.00000174,0.00046469,0.00007884,-0.00106765,-0.0003917 8,-0.00023177,-0.00070349,-0.00478414,-0.00299825,0.00584039,0.0053007 6,-0.01243561,0.00747328,-0.01833284,0.01891794,-0.05711552,-0.0049004 7,0.01543883,0.00551661,-0.00624563,-0.00043459,0.00521730,0.00001543, 0.00076207,-0.00034124,0.00244304,0.00019561,-0.00347891,0.02371348,-0 .01968817,0.04220234,-0.00006003,-0.00006486,-0.00006774,0.00000760,0. 00006442,-0.00006656,-0.00002992,0.00000204,0.00004648,0.00000476,-0.0 0001948,-0.00000818,-0.00001398,-0.00001256,0.00003295,0.00001816,-0.0 0000308,0.00001100,0.00000257,0.00001679,0.00000650,0.00002314,-0.0000 0724,-0.00001116,-0.00000519,0.00000326,0.00000490,-0.00000238,0.00000 925,0.00001183,0.00001228,0.00002052,0.00001790,-0.00000532,0.00001153 ,-0.00001460,0.00013116,-0.00097599,-0.00031974,0.00262104,0.00294781, -0.00254968,-0.00570240,-0.00077772,-0.00528420,-0.30917660,0.04394172 ,-0.12973225,-0.01082322,0.00606206,-0.00721277,0.00143767,-0.00316413 ,-0.00381908,0.00049425,-0.00034520,0.00045513,-0.00024928,-0.00003371 ,0.00041632,-0.00068046,0.00029478,-0.00035741,-0.00020737,-0.00074148 ,0.00233469,0.32291429,0.00014654,0.00007104,0.00008246,-0.00003825,-0 .00002811,0.00009178,0.00005595,0.00003714,-0.00005438,-0.00000951,0.0 0001806,-0.00001659,-0.00000968,-0.00000015,-0.00003107,-0.00001685,-0 .00000202,0.00001689,0.00001817,-0.00001088,-0.00002294,-0.00002578,0. 00000516,0.00000910,-0.00000260,0.00000016,-0.00000259,-0.00000225,-0. 00000272,-0.00000086,-0.00000471,-0.00001570,-0.00002128,-0.00001421,- 0.00004628,0.00002722,0.00104126,0.00113737,0.00055950,0.00169845,-0.0 0633453,-0.00082389,0.03185674,0.00124146,0.01594452,0.04370862,-0.080 74872,0.01826660,-0.02667473,0.01138579,-0.01286408,-0.00244624,-0.004 43520,-0.00271065,-0.00026657,-0.00137642,-0.00024502,-0.00001043,0.00 008280,0.00013136,-0.00131975,0.00033417,-0.00063908,0.00042229,0.0010 1477,0.00091072,-0.04790258,0.07742836,-0.00002721,-0.00001996,0.00001 934,0.00003102,0.00000242,-0.00002763,-0.00002115,0.00000408,0.0000038 2,-0.00001168,0.00000540,0.00001921,0.00002450,0.00001110,-0.00000613, 0.00000419,0.00000335,-0.00002758,-0.00001754,0.00000624,0.00002147,0. 00000718,-0.00000692,-0.00000160,-0.00000070,-0.00000386,0.00000050,0. 00000246,-0.00000451,0.00000040,-0.00000192,-0.00001143,0.00000090,-0. 00000100,-0.00000199,0.00000003,-0.00006976,-0.00040256,0.00048917,-0. 00262364,-0.00019967,0.00685905,-0.00148761,-0.00079557,0.00342167,-0. 12991523,0.01829261,-0.10992027,-0.01090648,0.00392567,-0.00051857,-0. 00375876,-0.00302500,0.00589849,0.00044057,-0.00033290,-0.00029322,0.0 0042033,0.00011353,-0.00084225,-0.00054396,0.00017771,-0.00016341,0.00 245628,0.00031893,-0.00362701,0.14358537,-0.01918281,0.10272917,-0.001 03842,0.00123810,-0.00057325,0.00007571,0.00003945,-0.00010632,0.00050 934,-0.00016425,-0.00041228,-0.00020747,-0.00012500,0.00071601,0.00055 404,0.00009935,-0.00003121,-0.00024754,-0.00004377,-0.00048957,-0.0006 0060,-0.00009559,0.00039267,0.00004719,-0.00002419,0.00001198,0.000029 78,-0.00000239,-0.00003762,0.00001046,0.00000609,-0.00003850,-0.000033 32,-0.00001774,-0.00006013,0.00010280,-0.00000492,-0.00008554,-0.00041 483,-0.00200844,0.00219571,-0.00950751,-0.02673566,-0.01008047,-0.1595 3958,-0.12495840,-0.07331046,0.01328070,0.01163280,0.00488586,0.001294 14,0.00356135,-0.00342852,-0.00037615,0.00074603,0.00014511,-0.0036984 3,0.00317528,-0.00556368,-0.00053360,-0.00144808,-0.00064555,-0.000198 44,-0.00016494,0.00052246,0.00033454,0.00058044,0.00040905,-0.00023988 ,-0.00079785,0.00242338,0.15867896,0.00036269,-0.00144305,0.00050724,0 .00075527,-0.00085975,-0.00064801,0.00074101,-0.00100526,-0.00075066,- 0.00025279,-0.00008475,0.00038784,0.00030502,0.00004853,0.00004169,-0. 00018246,-0.00006408,-0.00027863,-0.00035625,0.00007595,0.00037209,0.0 0000281,-0.00000966,-0.00000059,-0.00000433,-0.00000866,0.00000656,-0. 00001523,0.00001643,0.00001542,0.00001076,0.00001962,0.00002655,-0.000 17793,-0.00029465,-0.00020960,-0.00048938,-0.00025354,0.00036247,0.003 32875,0.01132508,0.00267320,-0.12549244,-0.25210289,-0.08963105,-0.020 97775,-0.01855901,-0.01406994,0.00409464,-0.00507130,0.00035610,0.0008 9188,-0.00010654,0.00051060,0.00250111,0.00086802,0.00034005,0.0003427 5,0.00042040,0.00014550,-0.00013611,-0.00000304,0.00009226,-0.00101068 ,-0.00110398,-0.00057672,0.00010122,0.00118415,0.00090341,0.13467440,0 .26841674,-0.00193015,0.00019857,0.00120654,0.00097625,-0.00019457,0.0 0032346,-0.00000557,-0.00056052,-0.00049557,-0.00006673,0.00005224,-0. 00010333,0.00008252,-0.00001012,-0.00010970,-0.00003786,-0.00002439,-0 .00012411,-0.00011733,0.00007358,-0.00000483,-0.00004101,-0.00001363,0 .00001904,-0.00000982,-0.00001306,-0.00001897,-0.00000455,-0.00000051, 0.00001185,0.00000119,-0.00002555,-0.00001327,-0.00003264,-0.00033586, 0.00013124,0.00229498,-0.00041912,-0.00387798,-0.00608319,-0.01235623, -0.00092721,-0.07456595,-0.09059635,-0.09713514,0.00131372,0.00322013, 0.00752262,-0.00336389,0.00038579,0.00690860,0.00009916,0.00041821,-0. 00041954,-0.00545166,0.00061374,0.00497927,-0.00044618,-0.00069812,0.0 0015927,0.00051208,0.00007332,-0.00094999,0.00026566,0.00025400,-0.000 20046,0.00247084,0.00031782,-0.00369254,0.08319271,0.09906018,0.086600 23,-0.03781084,-0.00304553,-0.03600130,-0.00456814,-0.00699530,0.00439 333,0.00117421,-0.00045238,-0.00309904,0.00001856,0.00067105,0.0003051 5,0.00023441,-0.00013610,-0.00041430,0.00102888,0.00047719,-0.00015994 ,-0.00388572,0.00055789,-0.00122213,0.00176671,-0.00073217,-0.00056186 ,0.00010950,0.00000537,-0.00040795,0.00017649,-0.00006681,-0.00002012, -0.00001538,0.00004030,-0.00031791,0.00048525,-0.00011145,0.00022874,- 0.70195242,0.06951827,-0.31913313,-0.03429077,0.03466926,-0.02563620,0 .00702074,0.00362667,0.00216990,-0.00014077,0.00345706,0.00128606,-0.0 0140249,0.00007757,-0.00065570,-0.00039849,0.00037208,0.00015126,-0.00 586901,-0.00723508,-0.00374951,0.00194291,0.00175362,0.00125918,0.0000 3697,0.00061389,0.00001774,0.00014671,0.00023593,-0.00001846,-0.000489 18,0.00067621,0.00001022,0.00039143,-0.00057061,-0.00017437,0.77645366 ,-0.02992128,0.00236511,-0.01032036,-0.00139569,-0.00200807,0.00070625 ,0.00040954,0.00038767,-0.00128629,0.00005960,0.00038389,-0.00019155,0 .00001169,-0.00005105,-0.00055036,-0.00058845,0.00012260,0.00001338,0. 00062216,0.00036227,-0.00055202,-0.00050559,-0.00061812,-0.00002181,0. 00012837,-0.00005862,-0.00014165,-0.00001267,-0.00008671,-0.00014287,- 0.00009128,-0.00009997,-0.00021050,0.00007434,-0.00038678,0.00018947,0 .08283543,-0.13517203,0.03863789,0.05584116,-0.00365159,0.02565316,-0. 00390215,-0.00834475,-0.00330690,0.00180327,-0.00332681,0.00069945,0.0 0257184,-0.00022122,0.00127526,0.00164586,0.00315618,0.00136945,-0.000 18875,-0.00245606,-0.00026500,0.00315773,-0.00210332,0.00137951,-0.000 21840,-0.00011695,-0.00013601,0.00028251,-0.00023521,0.00009071,0.0005 1633,-0.00090044,0.00017862,0.00067209,0.00034404,0.00021442,-0.093060 87,0.15467818,-0.04198189,0.00081124,0.00557905,0.00200678,0.00079250, 0.00220861,-0.00026859,0.00012351,-0.00041755,0.00007524,0.00007061,0. 00007291,0.00008969,0.00005731,-0.00020706,-0.00033495,-0.00023153,-0. 00001741,0.00059012,-0.00015446,-0.00060388,-0.00077693,-0.00005051,-0 .00103688,0.00007995,-0.00003162,-0.00011882,-0.00002159,-0.00000673,- 0.00011580,-0.00006578,-0.00001345,-0.00007596,0.00017379,-0.00000737, 0.00006045,-0.32016433,0.03179593,-0.24594348,-0.02307460,0.01489596,0 .01069893,0.00113024,0.00078124,0.00420169,0.00094661,0.00149908,-0.00 114033,-0.00038442,0.00000619,-0.00019424,0.00031488,0.00064217,-0.000 25039,-0.00292699,-0.00395000,-0.00203637,0.00147763,0.00067614,0.0006 0293,-0.00006753,0.00030071,0.00011059,0.00001088,0.00007763,0.0001970 9,-0.00001218,0.00031133,-0.00034030,-0.00003230,-0.00035746,0.0006036 2,0.38174760,-0.03906463,0.23130251,-0.14160143,0.07957968,-0.05172709 ,0.00647256,0.00833385,-0.00564124,-0.00054115,-0.00109058,-0.00246286 ,-0.00047798,-0.00073336,0.00208609,0.00217152,0.00029349,-0.00012829, 0.00033717,-0.00127560,-0.00244125,-0.00265957,-0.00102204,0.00006597, 0.00106808,0.00143334,-0.00026949,0.00008502,0.00002149,-0.00035879,0. 00010297,0.00021839,-0.00007236,-0.00007069,0.00010317,-0.00017204,0.0 0036785,0.00069143,0.00018047,-0.00188599,-0.00575679,-0.00032754,0.00 081315,-0.00140400,-0.00122944,-0.00113399,-0.00044368,-0.00090542,0.0 0046828,-0.00004813,0.00016366,0.00010172,-0.00002895,0.00007292,0.000 10059,0.00016965,0.00016432,0.00020010,-0.00035660,-0.00010819,0.00012 154,0.00019656,0.00006582,0.00000279,-0.00001002,0.00002881,0.00003933 ,0.00005151,0.00003887,0.00002960,-0.00006560,-0.00000421,0.00059869,0 .00009596,0.00061789,0.00486213,-0.01484754,0.00322117,0.59686981,0.02 475904,-0.22984109,0.05850634,0.00535727,-0.00372277,0.01464340,-0.002 16821,-0.00063140,0.00075717,0.00018414,0.00031221,0.00068212,0.000385 43,-0.00003542,0.00025679,-0.00052014,0.00041084,-0.00010776,0.0011034 7,0.00188724,0.00048936,-0.00047909,-0.00056235,-0.00020799,-0.0001054 0,-0.00016504,0.00030245,-0.00002116,-0.00002248,0.00009594,0.00002615 ,0.00013370,0.00034675,0.00027160,-0.00028375,-0.00034771,0.01785954,- 0.05479903,0.02126202,-0.00708097,-0.00431546,-0.00443008,-0.00094113, 0.00041465,-0.00024296,-0.00019518,-0.00023333,0.00000534,0.00006431,- 0.00013977,-0.00001750,-0.00033526,-0.00050977,-0.00021973,0.00241018, -0.00202000,0.00082268,-0.00001197,0.00021253,0.00002494,0.00005753,-0 .00040502,-0.00000527,0.00006699,-0.00013985,0.00000104,0.00015079,-0. 00014269,0.00008238,-0.00003883,0.00036062,-0.00025357,0.00350265,-0.0 0174083,0.00093259,0.05193797,0.39512253,-0.04131068,0.09048381,-0.112 64463,-0.02403715,0.03993839,-0.02527035,0.00360049,0.00171268,-0.0006 3852,0.00168505,-0.00247850,-0.00186158,-0.00198831,-0.00017718,-0.001 32226,-0.00068117,-0.00119801,0.00239160,-0.00031088,-0.00029405,0.000 10092,0.00013434,0.00035288,-0.00002619,0.00021455,0.00019197,-0.00011 634,-0.00001513,0.00015249,-0.00021970,-0.00011860,-0.00024212,-0.0004 6141,-0.00043754,0.00099637,0.00021817,-0.00295118,0.00071625,0.000786 02,0.00030294,-0.00113087,0.00009844,-0.00079072,-0.00043686,-0.000480 26,0.00017195,-0.00007884,0.00016572,0.00011601,-0.00004864,0.00004700 ,0.00006837,0.00013361,0.00006513,0.00001022,-0.00029999,0.00005187,0. 00010005,0.00018196,0.00000512,0.00002722,-0.00001450,-0.00003381,0.00 003475,0.00001469,0.00000871,0.00006299,-0.00007138,-0.00002172,0.0003 6745,0.00005191,-0.00008001,0.00052665,-0.00977998,0.00486049,0.267265 61,-0.07298422,0.21400431,-0.02058858,0.00331662,-0.00729006,0.0000899 6,-0.00132374,-0.00009899,-0.00018161,0.00010467,0.00034936,-0.0001025 7,0.00005244,-0.00012961,-0.00002004,0.00002152,0.00022517,-0.00015147 ,0.00010259,-0.00011716,0.00050824,0.00018698,0.00057902,-0.00012522,- 0.00037642,0.00032332,-0.00004160,-0.00001063,0.00010850,-0.00002221,- 0.00001664,0.00002003,0.00001392,0.00000615,0.00006376,-0.00000587,-0. 00000413,-0.00005516,0.00325720,-0.00268773,0.00038700,-0.00185110,-0. 00019122,-0.00091608,-0.00002738,0.00033276,0.00002109,-0.00003147,0.0 0006288,-0.00000713,-0.00005816,0.00002860,-0.00002538,-0.00011437,-0. 00012923,-0.00006606,0.00032042,-0.00040011,0.00008627,0.00002272,-0.0 0003161,-0.00000620,0.00001687,-0.00004698,-0.00000254,0.00000240,-0.0 0000814,-0.00000180,-0.00000588,0.00001238,-0.00000020,-0.00002806,0.0 0004978,-0.00001825,-0.00365521,-0.00241375,0.00055429,-0.45183039,-0. 10656750,-0.19469780,0.47507067,0.04346021,0.01112263,0.01596041,-0.00 006099,-0.00262792,0.00027600,0.00011836,0.00003086,0.00041527,0.00001 009,0.00026668,-0.00028795,-0.00025044,-0.00003899,-0.00001225,-0.0000 4414,0.00004484,0.00019011,0.00043127,-0.00001588,-0.00011758,-0.00024 857,0.00014565,0.00031184,0.00000984,0.00002228,-0.00000337,-0.0000217 5,-0.00002399,-0.00001023,0.00000438,0.00001691,0.00000133,-0.00004041 ,-0.00013558,-0.00000061,0.01040322,-0.00941292,0.00507792,-0.00148331 ,0.00166577,0.00013993,0.00091834,0.00044098,0.00056119,-0.00004279,0. 00043278,0.00000094,-0.00025620,0.00012700,-0.00010914,-0.00021104,-0. 00020163,-0.00015680,-0.00038067,0.00012866,-0.00016662,-0.00010944,-0 .00030550,-0.00008055,0.00001414,0.00011955,0.00001634,-0.00005280,0.0 0005428,-0.00002287,-0.00010063,0.00010715,-0.00003688,-0.00021266,-0. 00011531,-0.00011587,-0.00408481,0.00453227,-0.00283995,-0.15842519,-0 .09115769,-0.05063365,0.10778717,0.09146579,-0.01939796,-0.00094000,-0 .01302316,-0.00168060,0.00246630,-0.00154937,-0.00010432,-0.00023741,- 0.00103126,-0.00017162,-0.00023466,0.00055843,0.00052821,0.00012525,-0 .00004464,0.00018431,-0.00043732,-0.00056473,-0.00108497,-0.00005569,0 .00005571,0.00075303,0.00083690,-0.00042595,-0.00003409,-0.00000775,-0 .00000276,0.00004471,0.00006616,0.00006690,0.00003078,0.00003865,-0.00 000794,0.00001356,0.00015915,-0.00005845,0.00000885,-0.00084542,0.0041 3771,-0.00102133,-0.00003687,0.00011836,0.00017381,0.00015132,0.000161 51,-0.00003731,0.00002341,-0.00007682,-0.00003038,0.00000576,-0.000011 79,-0.00005682,-0.00007037,-0.00006838,0.00015575,-0.00016897,-0.00001 370,-0.00001236,-0.00003282,0.00003831,-0.00000304,-0.00002487,0.00001 504,-0.00000687,-0.00001000,0.00000010,-0.00001057,0.00001504,0.000004 22,-0.00012436,-0.00001273,-0.00004702,0.00043325,-0.00210833,-0.00490 114,-0.18389045,-0.02592272,-0.08392939,0.20330851,0.02883358,0.100432 73,-0.32409800,0.00244509,0.07663793,-0.00298019,-0.00096584,0.0007229 4,0.00017460,-0.00011421,-0.00236748,0.00024377,0.00012520,0.00048987, 0.00047408,0.00005897,-0.00000594,-0.00028385,0.00011035,-0.00054336,0 .00065635,-0.00019023,0.00107813,0.00017615,-0.00000847,-0.00015642,-0 .00000596,0.00002425,0.00008607,0.00005964,-0.00001309,0.00001794,0.00 000229,0.00000451,0.00006812,0.00105212,-0.00001358,-0.00019981,-0.015 20627,0.00308715,0.00504159,0.00011563,-0.00035712,-0.00086762,-0.0009 8055,0.00081983,-0.00125835,0.00064123,-0.00013407,-0.00001815,0.00022 753,0.00019266,0.00017962,-0.00022247,0.00029333,-0.00003495,0.0001253 7,-0.00065283,-0.00020737,0.00006128,0.00016328,0.00001792,0.00000634, -0.00001734,0.00002748,0.00001192,0.00004937,0.00008130,-0.00000545,-0 .00002903,-0.00001444,0.00075605,0.00140791,0.00052214,-0.00137015,-0. 00348550,-0.00230676,-0.01461171,0.01032777,-0.00734950,-0.00046120,0. 00286883,0.00203228,0.35544144,-0.00467573,-0.06330783,-0.00307743,0.0 0565917,0.00326656,-0.00239859,0.00038060,-0.00006964,0.00040574,0.000 11400,-0.00000277,0.00016074,0.00005028,0.00005905,-0.00008994,0.00020 057,-0.00008841,-0.00002608,-0.00048192,0.00090615,-0.00094538,0.00013 513,-0.00010421,-0.00005483,0.00001023,-0.00012685,-0.00007216,-0.0000 1321,-0.00000291,0.00000521,-0.00001129,-0.00002083,0.00002218,-0.0002 1857,0.00014731,-0.00020435,-0.02862397,0.00998703,0.01294129,0.001880 53,-0.00020733,-0.00150745,0.00021972,-0.00147025,0.00031498,-0.000080 60,-0.00016391,0.00028466,0.00002079,-0.00007093,-0.00001507,0.0001787 9,0.00003318,0.00024430,-0.00000639,0.00035270,-0.00016356,0.00006223, 0.00015214,0.00002322,-0.00001918,0.00000804,0.00003044,0.00003158,0.0 0002029,-0.00003840,0.00000611,-0.00000372,-0.00000138,0.00041733,-0.0 0199413,0.00073546,-0.00376392,-0.00475369,-0.00706641,0.04238160,-0.0 0798657,0.00494179,0.00214329,-0.00668868,-0.00157557,-0.01599718,0.07 213019,0.07414678,-0.00538182,-0.07939385,0.03882606,0.00078388,-0.011 74414,0.00194590,0.00068975,0.00222510,0.00020435,-0.00007833,-0.00033 831,-0.00059852,-0.00007093,0.00006010,0.00214857,0.00037629,0.0003120 9,-0.00176602,-0.00132104,-0.00799191,-0.00010047,-0.00004294,0.000255 90,0.00004007,0.00000616,-0.00060737,-0.00010284,-0.00001232,-0.000021 04,-0.00003513,-0.00003399,0.00003051,-0.00133027,-0.00028058,-0.00038 156,-0.01495191,0.00144553,0.00613951,0.00108766,0.00006724,-0.0008944 2,0.00038146,0.00014233,0.00055609,-0.00019466,-0.00019387,-0.00003802 ,0.00005949,-0.00003199,-0.00000954,-0.00001483,-0.00001921,0.00009611 ,-0.00002816,0.00014954,-0.00019629,-0.00000037,0.00002287,-0.00001486 ,-0.00002076,-0.00000662,0.00001278,-0.00000578,-0.00002948,-0.0000160 7,0.00000922,0.00000228,0.00001478,-0.00024263,0.00068233,-0.00026606, -0.00095716,-0.00232930,-0.00309925,-0.02423294,0.00552818,0.00430266, -0.00259391,0.00280945,0.00016746,-0.07167317,-0.00287343,0.09083961\\ -0.00000223,0.00000009,0.00000012,0.00000761,0.00000996,-0.00000033,-0 .00000065,-0.00000433,-0.00001465,-0.00000656,0.00000565,0.00001132,0. 00001469,-0.00000300,0.00000244,-0.00000916,-0.00000024,-0.00001417,-0 .00000743,0.00000005,0.00001252,0.00000107,-0.00000242,0.00000039,0.00 000208,-0.00000030,0.00000022,-0.00000237,-0.00000047,-0.00000332,-0.0 0000071,-0.00000142,-0.00000343,-0.00000104,-0.00000275,0.00000127,-0. 00000458,0.00000058,-0.00000304,-0.00000974,0.00000936,-0.00000448,0.0 0000817,-0.00001094,0.00000216,-0.00000018,0.00000990,0.00000331,-0.00 000666,-0.00000609,-0.00000782,0.00000795,-0.00000937,0.00000385,-0.00 000102,0.00000766,0.00000149,0.00000423,-0.00000094,0.00000139,0.00000 006,0.00000326,0.00000082,-0.00000006,0.00000229,0.00000101,-0.0000022 1,0.00000022,-0.00000104,-0.00000045,0.00000461,0.00000092,-0.00000104 ,-0.00000204,0.00000089,0.00000904,-0.00000249,0.00000538,0.00000256,- 0.00000651,0.00000352,-0.00000133,-0.00000032,-0.00000073\\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 42 minutes 3.1 seconds. File lengths (MBytes): RWF= 224 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 23:28:25 2013.