Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90418/Gau-2565.inp" -scrdir="/home/scan-user-1/run/90418/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2566. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6697063.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- rr stilbene jq411 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.79793 -6.17991 0.88323 C 2.52143 -6.61903 -0.40831 C 3.50034 -6.5281 -1.39345 C 4.75482 -5.99637 -1.08408 C 5.05896 -5.54094 0.20943 C 4.05445 -5.64864 1.18632 C 6.41362 -4.97673 0.54897 C 6.56549 -3.48 0.77435 C 7.57865 -2.97989 1.77038 C 7.35678 -3.10383 3.15254 C 8.28624 -2.63379 4.08427 C 9.45984 -2.02464 3.64962 C 9.70187 -1.88495 2.28619 C 8.76853 -2.35658 1.35958 O 7.04988 -4.123 -0.41559 H 2.03726 -6.25115 1.65623 H 1.54515 -7.0324 -0.64699 H 3.29117 -6.86966 -2.40378 H 5.51074 -5.93021 -1.86486 H 4.25377 -5.31372 2.20202 H 7.07527 -5.63709 1.10251 H 5.68118 -2.86153 0.64886 H 6.44343 -3.57402 3.51068 H 8.09204 -2.74291 5.14804 H 10.18454 -1.65835 4.37185 H 10.61599 -1.40979 1.94009 H 8.97138 -2.24163 0.29607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 estimate D2E/DX2 ! ! R2 R(1,6) 1.3975 estimate D2E/DX2 ! ! R3 R(1,16) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3918 estimate D2E/DX2 ! ! R5 R(2,17) 1.0867 estimate D2E/DX2 ! ! R6 R(3,4) 1.3972 estimate D2E/DX2 ! ! R7 R(3,18) 1.0868 estimate D2E/DX2 ! ! R8 R(4,5) 1.4047 estimate D2E/DX2 ! ! R9 R(4,19) 1.0888 estimate D2E/DX2 ! ! R10 R(5,6) 1.4053 estimate D2E/DX2 ! ! R11 R(5,7) 1.5062 estimate D2E/DX2 ! ! R12 R(6,20) 1.0879 estimate D2E/DX2 ! ! R13 R(7,8) 1.5212 estimate D2E/DX2 ! ! R14 R(7,15) 1.4367 estimate D2E/DX2 ! ! R15 R(7,21) 1.0864 estimate D2E/DX2 ! ! R16 R(8,9) 1.5062 estimate D2E/DX2 ! ! R17 R(8,15) 1.4367 estimate D2E/DX2 ! ! R18 R(8,22) 1.0864 estimate D2E/DX2 ! ! R19 R(9,10) 1.4053 estimate D2E/DX2 ! ! R20 R(9,14) 1.4047 estimate D2E/DX2 ! ! R21 R(10,11) 1.3975 estimate D2E/DX2 ! ! R22 R(10,23) 1.0879 estimate D2E/DX2 ! ! R23 R(11,12) 1.3919 estimate D2E/DX2 ! ! R24 R(11,24) 1.0868 estimate D2E/DX2 ! ! R25 R(12,13) 1.3918 estimate D2E/DX2 ! ! R26 R(12,25) 1.0867 estimate D2E/DX2 ! ! R27 R(13,14) 1.3972 estimate D2E/DX2 ! ! R28 R(13,26) 1.0868 estimate D2E/DX2 ! ! R29 R(14,27) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9865 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0162 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.9972 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7664 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.15 estimate D2E/DX2 ! ! A6 A(3,2,17) 120.0835 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9764 estimate D2E/DX2 ! ! A8 A(2,3,18) 120.1398 estimate D2E/DX2 ! ! A9 A(4,3,18) 119.8837 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.446 estimate D2E/DX2 ! ! A11 A(3,4,19) 119.1902 estimate D2E/DX2 ! ! A12 A(5,4,19) 119.3633 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.42 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.5854 estimate D2E/DX2 ! ! A15 A(6,5,7) 120.9885 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4033 estimate D2E/DX2 ! ! A17 A(1,6,20) 118.9638 estimate D2E/DX2 ! ! A18 A(5,6,20) 119.6329 estimate D2E/DX2 ! ! A19 A(5,7,8) 119.4554 estimate D2E/DX2 ! ! A20 A(5,7,15) 118.0051 estimate D2E/DX2 ! ! A21 A(5,7,21) 115.7798 estimate D2E/DX2 ! ! A22 A(8,7,21) 117.5015 estimate D2E/DX2 ! ! A23 A(15,7,21) 115.6939 estimate D2E/DX2 ! ! A24 A(7,8,9) 119.4602 estimate D2E/DX2 ! ! A25 A(7,8,22) 117.5 estimate D2E/DX2 ! ! A26 A(9,8,15) 118.0034 estimate D2E/DX2 ! ! A27 A(9,8,22) 115.7785 estimate D2E/DX2 ! ! A28 A(15,8,22) 115.6937 estimate D2E/DX2 ! ! A29 A(8,9,10) 120.9907 estimate D2E/DX2 ! ! A30 A(8,9,14) 121.5835 estimate D2E/DX2 ! ! A31 A(10,9,14) 117.4196 estimate D2E/DX2 ! ! A32 A(9,10,11) 121.4035 estimate D2E/DX2 ! ! A33 A(9,10,23) 119.6324 estimate D2E/DX2 ! ! A34 A(11,10,23) 118.9641 estimate D2E/DX2 ! ! A35 A(10,11,12) 119.9865 estimate D2E/DX2 ! ! A36 A(10,11,24) 119.9971 estimate D2E/DX2 ! ! A37 A(12,11,24) 120.0164 estimate D2E/DX2 ! ! A38 A(11,12,13) 119.7668 estimate D2E/DX2 ! ! A39 A(11,12,25) 120.1498 estimate D2E/DX2 ! ! A40 A(13,12,25) 120.0834 estimate D2E/DX2 ! ! A41 A(12,13,14) 119.9761 estimate D2E/DX2 ! ! A42 A(12,13,26) 120.14 estimate D2E/DX2 ! ! A43 A(14,13,26) 119.8839 estimate D2E/DX2 ! ! A44 A(9,14,13) 121.4462 estimate D2E/DX2 ! ! A45 A(9,14,27) 119.363 estimate D2E/DX2 ! ! A46 A(13,14,27) 119.1902 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0733 estimate D2E/DX2 ! ! D2 D(6,1,2,17) -179.9861 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.8579 estimate D2E/DX2 ! ! D4 D(16,1,2,17) 0.0828 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1618 estimate D2E/DX2 ! ! D6 D(2,1,6,20) -179.7855 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.907 estimate D2E/DX2 ! ! D8 D(16,1,6,20) 0.1457 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0532 estimate D2E/DX2 ! ! D10 D(1,2,3,18) 179.9665 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -179.9939 estimate D2E/DX2 ! ! D12 D(17,2,3,18) 0.0258 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.2029 estimate D2E/DX2 ! ! D14 D(2,3,4,19) -179.9318 estimate D2E/DX2 ! ! D15 D(18,3,4,5) 179.7774 estimate D2E/DX2 ! ! D16 D(18,3,4,19) 0.0486 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.4225 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 179.5333 estimate D2E/DX2 ! ! D19 D(19,4,5,6) -179.8491 estimate D2E/DX2 ! ! D20 D(19,4,5,7) -0.7383 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.4019 estimate D2E/DX2 ! ! D22 D(4,5,6,20) 179.545 estimate D2E/DX2 ! ! D23 D(7,5,6,1) -179.5184 estimate D2E/DX2 ! ! D24 D(7,5,6,20) 0.4286 estimate D2E/DX2 ! ! D25 D(4,5,7,8) 107.2129 estimate D2E/DX2 ! ! D26 D(4,5,7,15) 40.0619 estimate D2E/DX2 ! ! D27 D(4,5,7,21) -103.2791 estimate D2E/DX2 ! ! D28 D(6,5,7,8) -73.7078 estimate D2E/DX2 ! ! D29 D(6,5,7,15) -140.8588 estimate D2E/DX2 ! ! D30 D(6,5,7,21) 75.8002 estimate D2E/DX2 ! ! D31 D(5,7,8,9) 147.1001 estimate D2E/DX2 ! ! D32 D(5,7,8,22) -1.8977 estimate D2E/DX2 ! ! D33 D(21,7,8,9) -1.8941 estimate D2E/DX2 ! ! D34 D(21,7,8,22) -150.8919 estimate D2E/DX2 ! ! D35 D(7,8,9,10) -73.6548 estimate D2E/DX2 ! ! D36 D(7,8,9,14) 107.2746 estimate D2E/DX2 ! ! D37 D(15,8,9,10) -140.8073 estimate D2E/DX2 ! ! D38 D(15,8,9,14) 40.1222 estimate D2E/DX2 ! ! D39 D(22,8,9,10) 75.8566 estimate D2E/DX2 ! ! D40 D(22,8,9,14) -103.2139 estimate D2E/DX2 ! ! D41 D(8,9,10,11) -179.5104 estimate D2E/DX2 ! ! D42 D(8,9,10,23) 0.4346 estimate D2E/DX2 ! ! D43 D(14,9,10,11) -0.4024 estimate D2E/DX2 ! ! D44 D(14,9,10,23) 179.5426 estimate D2E/DX2 ! ! D45 D(8,9,14,13) 179.5248 estimate D2E/DX2 ! ! D46 D(8,9,14,27) -0.7468 estimate D2E/DX2 ! ! D47 D(10,9,14,13) 0.4225 estimate D2E/DX2 ! ! D48 D(10,9,14,27) -179.8492 estimate D2E/DX2 ! ! D49 D(9,10,11,12) 0.1632 estimate D2E/DX2 ! ! D50 D(9,10,11,24) -179.9077 estimate D2E/DX2 ! ! D51 D(23,10,11,12) -179.7821 estimate D2E/DX2 ! ! D52 D(23,10,11,24) 0.147 estimate D2E/DX2 ! ! D53 D(10,11,12,13) 0.0715 estimate D2E/DX2 ! ! D54 D(10,11,12,25) -179.9869 estimate D2E/DX2 ! ! D55 D(24,11,12,13) -179.8576 estimate D2E/DX2 ! ! D56 D(24,11,12,25) 0.084 estimate D2E/DX2 ! ! D57 D(11,12,13,14) -0.052 estimate D2E/DX2 ! ! D58 D(11,12,13,26) 179.967 estimate D2E/DX2 ! ! D59 D(25,12,13,14) -179.9936 estimate D2E/DX2 ! ! D60 D(25,12,13,26) 0.0254 estimate D2E/DX2 ! ! D61 D(12,13,14,9) -0.2032 estimate D2E/DX2 ! ! D62 D(12,13,14,27) -179.9321 estimate D2E/DX2 ! ! D63 D(26,13,14,9) 179.7778 estimate D2E/DX2 ! ! D64 D(26,13,14,27) 0.049 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 149 maximum allowed number of steps= 162. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.797930 -6.179910 0.883230 2 6 0 2.521430 -6.619030 -0.408310 3 6 0 3.500340 -6.528100 -1.393450 4 6 0 4.754820 -5.996370 -1.084080 5 6 0 5.058960 -5.540940 0.209430 6 6 0 4.054450 -5.648640 1.186320 7 6 0 6.413620 -4.976730 0.548970 8 6 0 6.565490 -3.480000 0.774350 9 6 0 7.578650 -2.979890 1.770380 10 6 0 7.356780 -3.103830 3.152540 11 6 0 8.286240 -2.633790 4.084270 12 6 0 9.459840 -2.024640 3.649620 13 6 0 9.701870 -1.884950 2.286190 14 6 0 8.768530 -2.356580 1.359580 15 8 0 7.049880 -4.123000 -0.415590 16 1 0 2.037260 -6.251150 1.656230 17 1 0 1.545150 -7.032400 -0.646990 18 1 0 3.291170 -6.869660 -2.403780 19 1 0 5.510740 -5.930210 -1.864860 20 1 0 4.253770 -5.313720 2.202020 21 1 0 7.075270 -5.637090 1.102510 22 1 0 5.681180 -2.861530 0.648860 23 1 0 6.443430 -3.574020 3.510680 24 1 0 8.092040 -2.742910 5.148040 25 1 0 10.184540 -1.658350 4.371850 26 1 0 10.615990 -1.409790 1.940090 27 1 0 8.971380 -2.241630 0.296070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391889 0.000000 3 C 2.407880 1.391774 0.000000 4 C 2.780902 2.415037 1.397200 0.000000 5 C 2.444288 2.825410 2.443973 1.404666 0.000000 6 C 1.397481 2.415502 2.781313 2.401281 1.405330 7 C 3.825256 4.331591 3.829745 2.541286 1.506228 8 C 4.636365 5.254200 4.835847 3.614472 2.614621 9 C 5.820863 6.600417 6.263563 5.022062 3.917190 10 C 5.949382 6.958225 6.874866 5.752037 4.458854 11 C 7.276206 8.324569 8.250812 7.105611 5.820760 12 C 8.324676 9.258334 9.012733 7.766580 6.600532 13 C 8.251022 9.012800 8.576571 7.261942 6.263849 14 C 7.105830 7.766606 7.261858 5.943855 5.022340 15 O 4.898662 5.170791 4.397721 3.037054 2.522888 16 H 1.086841 2.152227 3.393796 3.867731 3.424660 17 H 2.153548 1.086722 2.152740 3.400939 3.912131 18 H 3.394625 2.153420 1.086822 2.155578 3.423367 19 H 3.869585 3.395878 2.149746 1.088765 2.158313 20 H 2.146849 3.393915 3.869080 3.393452 2.161105 21 H 4.317218 4.897371 4.450151 3.208543 2.207338 22 H 4.402239 5.021995 4.729781 3.699790 2.785587 23 H 5.194596 6.325556 6.437302 5.461777 4.084579 24 H 7.617688 8.770919 8.843216 7.782118 6.435714 25 H 9.336861 10.304442 10.081254 8.835579 7.659753 26 H 9.219168 9.908232 9.377743 8.033407 7.137378 27 H 7.346175 7.826854 7.152663 5.812251 5.118592 6 7 8 9 10 6 C 0.000000 7 C 2.534435 0.000000 8 C 3.343358 1.521204 0.000000 9 C 4.459074 2.614672 1.506213 0.000000 10 C 4.609497 3.343035 2.534449 1.405330 0.000000 11 C 5.949410 4.636207 3.825261 2.444290 1.397481 12 C 6.958410 5.254362 4.331572 2.825406 2.415492 13 C 6.875204 4.836282 3.829716 2.443976 2.781309 14 C 5.752411 3.614952 2.541250 1.404666 2.401276 15 O 3.723747 1.436683 1.436677 2.522848 3.723499 16 H 2.157056 4.690703 5.381622 6.435928 6.359391 17 H 3.401824 5.418312 6.312176 7.659611 7.977790 18 H 3.868114 4.695914 5.684318 7.136975 7.847506 19 H 3.392604 2.747889 3.752527 5.118165 6.047362 20 H 1.087909 2.740637 3.277929 4.085083 3.926293 21 H 3.022004 1.086399 2.240670 2.785705 3.270975 22 H 3.271559 2.240651 1.086396 2.207308 3.022376 23 H 3.926057 3.277226 2.740664 2.161101 1.087911 24 H 6.359294 5.381309 4.690716 3.424663 2.157056 25 H 7.977971 6.312360 5.418297 3.912132 3.401817 26 H 7.847919 5.684909 4.695878 3.423368 3.868108 27 H 6.047848 3.753247 2.747839 2.158313 3.392601 11 12 13 14 15 11 C 0.000000 12 C 1.391877 0.000000 13 C 2.407875 1.391773 0.000000 14 C 2.780896 2.415031 1.397199 0.000000 15 O 4.898477 5.170779 4.397901 3.037306 0.000000 16 H 7.617770 8.771071 8.843461 7.782395 5.826476 17 H 9.336749 10.304409 10.081263 8.835544 6.230586 18 H 9.218900 9.908096 9.377645 8.033196 5.062108 19 H 7.345879 7.826772 7.152686 5.812146 2.781249 20 H 5.194777 6.325880 6.437806 5.462366 4.010976 21 H 4.401949 5.022324 4.730611 3.700670 2.144234 22 H 4.317435 4.897266 4.449776 3.208088 2.144225 23 H 2.146855 3.393908 3.869078 3.393447 4.010581 24 H 1.086843 2.152220 3.393793 3.867728 5.826210 25 H 2.153539 1.086727 2.152741 3.400938 6.230584 26 H 3.394616 2.153420 1.086820 2.155577 5.062398 27 H 3.869582 3.395876 2.149747 1.088768 2.781758 16 17 18 19 20 16 H 0.000000 17 H 2.481400 0.000000 18 H 4.294010 2.482213 0.000000 19 H 4.956424 4.292311 2.469715 0.000000 20 H 2.467707 4.290378 4.955900 4.301110 0.000000 21 H 5.105411 5.965724 5.304028 3.367337 3.045382 22 H 5.077644 6.015158 5.576367 3.970470 3.234662 23 H 5.479082 7.296558 7.468522 5.942893 3.087678 24 H 7.820540 9.738782 9.854360 8.124208 5.479089 25 H 9.738921 11.344965 10.981141 8.887618 7.296843 26 H 9.854641 10.981205 10.115947 7.808676 7.469078 27 H 8.124550 8.887617 7.808498 5.500115 5.943587 21 22 23 24 25 21 H 0.000000 22 H 3.138952 0.000000 23 H 3.233382 3.046093 0.000000 24 H 5.077048 5.105775 2.467713 0.000000 25 H 6.015523 5.965614 4.290374 2.481390 0.000000 26 H 5.577482 5.303506 4.955896 4.294005 2.482214 27 H 3.971741 3.366623 4.301106 4.956423 4.292314 26 27 26 H 0.000000 27 H 2.469717 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.632806 1.561684 -0.197300 2 6 0 -4.624664 0.585197 -0.203942 3 6 0 -4.288022 -0.743300 0.038550 4 6 0 -2.958024 -1.092402 0.286339 5 6 0 -1.936498 -0.128289 0.293694 6 6 0 -2.304274 1.206134 0.050770 7 6 0 -0.503264 -0.499573 0.570663 8 6 0 0.503208 -0.499959 -0.569984 9 6 0 1.936447 -0.128472 -0.293397 10 6 0 2.304114 1.205960 -0.050360 11 6 0 3.632698 1.561680 0.197193 12 6 0 4.624715 0.585367 0.203162 13 6 0 4.288194 -0.743138 -0.039448 14 6 0 2.958143 -1.092412 -0.286707 15 8 0 0.000023 -1.718591 0.000789 16 1 0 -3.891481 2.600674 -0.383878 17 1 0 -5.658582 0.858682 -0.396772 18 1 0 -5.057693 -1.510619 0.035343 19 1 0 -2.708868 -2.135645 0.473354 20 1 0 -1.543002 1.983301 0.055526 21 1 0 -0.135812 -0.257039 1.563849 22 1 0 0.135714 -0.258180 -1.563336 23 1 0 1.542710 1.983004 -0.054648 24 1 0 3.891283 2.600677 0.383861 25 1 0 5.658679 0.858991 0.395575 26 1 0 5.057996 -1.510325 -0.036756 27 1 0 2.709076 -2.135660 -0.473827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9898186 0.2672586 0.2400591 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 858.6641529206 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 858.6439087598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.47D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14785200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2191. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1246 1034. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2199. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 924 887. Error on total polarization charges = 0.00807 SCF Done: E(RB3LYP) = -615.939920669 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0099 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17095 -10.25215 -10.25191 -10.20331 -10.20330 Alpha occ. eigenvalues -- -10.19414 -10.19414 -10.19252 -10.19252 -10.19243 Alpha occ. eigenvalues -- -10.19243 -10.19166 -10.19165 -10.19082 -10.19081 Alpha occ. eigenvalues -- -1.07621 -0.85644 -0.85539 -0.76397 -0.76363 Alpha occ. eigenvalues -- -0.74467 -0.74467 -0.67333 -0.65100 -0.60436 Alpha occ. eigenvalues -- -0.60410 -0.58293 -0.58075 -0.52733 -0.51812 Alpha occ. eigenvalues -- -0.48227 -0.47657 -0.45716 -0.45275 -0.44701 Alpha occ. eigenvalues -- -0.43911 -0.41835 -0.41793 -0.40514 -0.40379 Alpha occ. eigenvalues -- -0.36949 -0.36320 -0.35806 -0.34739 -0.34170 Alpha occ. eigenvalues -- -0.34134 -0.30623 -0.28116 -0.25299 -0.25243 Alpha occ. eigenvalues -- -0.25120 -0.24456 Alpha virt. eigenvalues -- -0.00979 -0.00794 -0.00400 -0.00370 0.08806 Alpha virt. eigenvalues -- 0.08982 0.10205 0.10483 0.13460 0.13517 Alpha virt. eigenvalues -- 0.14006 0.15110 0.15572 0.16396 0.17022 Alpha virt. eigenvalues -- 0.17995 0.18646 0.19092 0.20777 0.21870 Alpha virt. eigenvalues -- 0.25284 0.25909 0.28171 0.29911 0.30590 Alpha virt. eigenvalues -- 0.30783 0.31931 0.33489 0.33940 0.34704 Alpha virt. eigenvalues -- 0.34929 0.46135 0.47659 0.49219 0.51377 Alpha virt. eigenvalues -- 0.52109 0.52591 0.52922 0.53522 0.54373 Alpha virt. eigenvalues -- 0.55560 0.55796 0.56403 0.58138 0.58313 Alpha virt. eigenvalues -- 0.58732 0.59391 0.59449 0.59509 0.60829 Alpha virt. eigenvalues -- 0.60967 0.61377 0.61484 0.61508 0.63115 Alpha virt. eigenvalues -- 0.64211 0.64614 0.65797 0.66798 0.69436 Alpha virt. eigenvalues -- 0.70117 0.73671 0.75414 0.77382 0.77879 Alpha virt. eigenvalues -- 0.78457 0.81079 0.81296 0.81501 0.82246 Alpha virt. eigenvalues -- 0.82996 0.83209 0.83843 0.84265 0.85210 Alpha virt. eigenvalues -- 0.86986 0.88743 0.90035 0.91561 0.94016 Alpha virt. eigenvalues -- 0.94414 0.96408 0.97360 1.00918 1.02824 Alpha virt. eigenvalues -- 1.02842 1.06553 1.07667 1.09139 1.09737 Alpha virt. eigenvalues -- 1.10409 1.15317 1.15686 1.15694 1.16533 Alpha virt. eigenvalues -- 1.18217 1.19422 1.23216 1.26032 1.26210 Alpha virt. eigenvalues -- 1.31221 1.33191 1.33224 1.37799 1.40393 Alpha virt. eigenvalues -- 1.40440 1.40843 1.41768 1.42393 1.42399 Alpha virt. eigenvalues -- 1.43607 1.44294 1.44635 1.46603 1.50645 Alpha virt. eigenvalues -- 1.59621 1.60052 1.64651 1.70419 1.71515 Alpha virt. eigenvalues -- 1.75009 1.77748 1.78275 1.78974 1.81073 Alpha virt. eigenvalues -- 1.83662 1.86084 1.86897 1.87790 1.87844 Alpha virt. eigenvalues -- 1.88079 1.91800 1.92400 1.94945 1.95769 Alpha virt. eigenvalues -- 1.96266 1.96875 1.97038 1.98471 1.99540 Alpha virt. eigenvalues -- 2.00328 2.00721 2.04364 2.04377 2.05415 Alpha virt. eigenvalues -- 2.05717 2.08875 2.10442 2.15471 2.15479 Alpha virt. eigenvalues -- 2.19873 2.26456 2.27359 2.28447 2.28756 Alpha virt. eigenvalues -- 2.30114 2.30838 2.32944 2.36093 2.36674 Alpha virt. eigenvalues -- 2.37176 2.38146 2.38989 2.39004 2.40973 Alpha virt. eigenvalues -- 2.41058 2.41704 2.44478 2.44654 2.45949 Alpha virt. eigenvalues -- 2.47694 2.48530 2.48985 2.49368 2.50162 Alpha virt. eigenvalues -- 2.50585 2.52657 2.56009 2.59214 2.59403 Alpha virt. eigenvalues -- 2.60388 2.62745 2.63617 2.64862 2.65100 Alpha virt. eigenvalues -- 2.66325 2.67558 2.73629 2.74739 2.76179 Alpha virt. eigenvalues -- 2.77651 2.78244 2.81609 2.87285 2.87600 Alpha virt. eigenvalues -- 2.91080 2.92758 2.95586 3.02627 3.02958 Alpha virt. eigenvalues -- 3.05301 3.06439 3.19007 3.19487 3.23559 Alpha virt. eigenvalues -- 3.23745 3.24344 3.25452 3.34235 3.35651 Alpha virt. eigenvalues -- 3.38594 3.39019 3.42463 3.42861 3.49968 Alpha virt. eigenvalues -- 3.50980 3.87584 3.88727 3.90674 4.13195 Alpha virt. eigenvalues -- 4.13449 4.15473 4.15600 4.17864 4.18937 Alpha virt. eigenvalues -- 4.37229 4.43123 4.43364 4.44835 4.49800 Alpha virt. eigenvalues -- 4.60029 4.82489 4.82992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.836107 0.546506 -0.034241 -0.043621 -0.024930 0.517421 2 C 0.546506 4.817343 0.544103 -0.037839 -0.033612 -0.040287 3 C -0.034241 0.544103 4.843102 0.512532 -0.025105 -0.044752 4 C -0.043621 -0.037839 0.512532 4.912852 0.526117 -0.040490 5 C -0.024930 -0.033612 -0.025105 0.526117 4.820784 0.521941 6 C 0.517421 -0.040287 -0.044752 -0.040490 0.521941 4.920412 7 C 0.005398 0.000170 0.005562 -0.051057 0.328284 -0.055964 8 C 0.000188 0.000013 -0.000111 0.000985 -0.033109 -0.004061 9 C -0.000003 0.000000 0.000003 -0.000056 -0.001527 0.000408 10 C 0.000002 0.000000 0.000000 -0.000005 0.000408 0.000019 11 C 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000002 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 0.000004 -0.000056 -0.000005 15 O -0.000063 -0.000006 0.000296 -0.001312 -0.030519 0.001803 16 H 0.370644 -0.040735 0.004550 0.000741 0.003512 -0.036910 17 H -0.040850 0.371037 -0.040831 0.004692 0.000706 0.004774 18 H 0.004483 -0.041197 0.371412 -0.037982 0.003794 0.000816 19 H 0.000382 0.004855 -0.042323 0.371096 -0.044183 0.006024 20 H -0.040700 0.004826 0.000409 0.005777 -0.047407 0.369717 21 H -0.000214 0.000018 -0.000086 -0.000153 -0.044827 0.000978 22 H -0.000077 0.000000 -0.000048 0.001046 0.004495 0.000062 23 H 0.000004 0.000000 0.000000 0.000004 -0.000170 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 7 8 9 10 11 12 1 C 0.005398 0.000188 -0.000003 0.000002 0.000000 0.000000 2 C 0.000170 0.000013 0.000000 0.000000 0.000000 0.000000 3 C 0.005562 -0.000111 0.000003 0.000000 0.000000 0.000000 4 C -0.051057 0.000985 -0.000056 -0.000005 0.000000 0.000000 5 C 0.328284 -0.033109 -0.001527 0.000408 -0.000003 0.000000 6 C -0.055964 -0.004061 0.000408 0.000019 0.000002 0.000000 7 C 4.965776 0.282198 -0.033099 -0.004062 0.000188 0.000013 8 C 0.282198 4.965807 0.328291 -0.055965 0.005400 0.000170 9 C -0.033099 0.328291 4.820742 0.521979 -0.024938 -0.033612 10 C -0.004062 -0.055965 0.521979 4.920389 0.517405 -0.040286 11 C 0.000188 0.005400 -0.024938 0.517405 4.836121 0.546514 12 C 0.000013 0.000170 -0.033612 -0.040286 0.546514 4.817332 13 C -0.000111 0.005561 -0.025100 -0.044754 -0.034243 0.544101 14 C 0.000990 -0.051063 0.526093 -0.040488 -0.043622 -0.037839 15 O 0.154984 0.154979 -0.030528 0.001801 -0.000063 -0.000006 16 H -0.000151 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000157 0.000001 0.000000 0.000000 0.000000 0.000000 19 H -0.010905 0.000179 0.000003 0.000000 0.000000 0.000000 20 H -0.005971 0.001605 -0.000169 0.000006 0.000004 0.000000 21 H 0.379957 -0.025774 0.004492 0.000063 -0.000077 0.000000 22 H -0.025773 0.379948 -0.044820 0.000983 -0.000214 0.000018 23 H 0.001609 -0.005972 -0.047404 0.369714 -0.040700 0.004826 24 H -0.000002 -0.000151 0.003512 -0.036909 0.370643 -0.040735 25 H 0.000000 0.000007 0.000706 0.004774 -0.040850 0.371037 26 H 0.000001 -0.000157 0.003794 0.000816 0.004483 -0.041197 27 H 0.000179 -0.010900 -0.044189 0.006023 0.000382 0.004855 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000063 0.370644 -0.040850 0.004483 2 C 0.000000 0.000000 -0.000006 -0.040735 0.371037 -0.041197 3 C 0.000000 0.000000 0.000296 0.004550 -0.040831 0.371412 4 C 0.000000 0.000004 -0.001312 0.000741 0.004692 -0.037982 5 C 0.000003 -0.000056 -0.030519 0.003512 0.000706 0.003794 6 C 0.000000 -0.000005 0.001803 -0.036910 0.004774 0.000816 7 C -0.000111 0.000990 0.154984 -0.000151 0.000007 -0.000157 8 C 0.005561 -0.051063 0.154979 -0.000002 0.000000 0.000001 9 C -0.025100 0.526093 -0.030528 0.000000 0.000000 0.000000 10 C -0.044754 -0.040488 0.001801 0.000000 0.000000 0.000000 11 C -0.034243 -0.043622 -0.000063 0.000000 0.000000 0.000000 12 C 0.544101 -0.037839 -0.000006 0.000000 0.000000 0.000000 13 C 4.843084 0.512551 0.000296 0.000000 0.000000 0.000000 14 C 0.512551 4.912853 -0.001312 0.000000 0.000000 0.000000 15 O 0.000296 -0.001312 8.279708 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608961 -0.005932 -0.000190 17 H 0.000000 0.000000 0.000000 -0.005932 0.613390 -0.005931 18 H 0.000000 0.000000 0.000002 -0.000190 -0.005931 0.609270 19 H 0.000000 0.000000 0.005083 0.000016 -0.000180 -0.005817 20 H 0.000000 0.000004 -0.000027 -0.005972 -0.000183 0.000017 21 H -0.000048 0.001044 -0.030551 0.000003 0.000000 0.000003 22 H -0.000086 -0.000162 -0.030554 0.000001 0.000000 0.000000 23 H 0.000409 0.005777 -0.000027 0.000000 0.000000 0.000000 24 H 0.004550 0.000741 0.000000 0.000000 0.000000 0.000000 25 H -0.040831 0.004692 0.000000 0.000000 0.000000 0.000000 26 H 0.371412 -0.037982 0.000002 0.000000 0.000000 0.000000 27 H -0.042321 0.371101 0.005073 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000382 -0.040700 -0.000214 -0.000077 0.000004 0.000000 2 C 0.004855 0.004826 0.000018 0.000000 0.000000 0.000000 3 C -0.042323 0.000409 -0.000086 -0.000048 0.000000 0.000000 4 C 0.371096 0.005777 -0.000153 0.001046 0.000004 0.000000 5 C -0.044183 -0.047407 -0.044827 0.004495 -0.000170 0.000000 6 C 0.006024 0.369717 0.000978 0.000062 0.000006 0.000000 7 C -0.010905 -0.005971 0.379957 -0.025773 0.001609 -0.000002 8 C 0.000179 0.001605 -0.025774 0.379948 -0.005972 -0.000151 9 C 0.000003 -0.000169 0.004492 -0.044820 -0.047404 0.003512 10 C 0.000000 0.000006 0.000063 0.000983 0.369714 -0.036909 11 C 0.000000 0.000004 -0.000077 -0.000214 -0.040700 0.370643 12 C 0.000000 0.000000 0.000000 0.000018 0.004826 -0.040735 13 C 0.000000 0.000000 -0.000048 -0.000086 0.000409 0.004550 14 C 0.000000 0.000004 0.001044 -0.000162 0.005777 0.000741 15 O 0.005083 -0.000027 -0.030551 -0.030554 -0.000027 0.000000 16 H 0.000016 -0.005972 0.000003 0.000001 0.000000 0.000000 17 H -0.000180 -0.000183 0.000000 0.000000 0.000000 0.000000 18 H -0.005817 0.000017 0.000003 0.000000 0.000000 0.000000 19 H 0.614466 -0.000164 0.000448 0.000017 0.000000 0.000000 20 H -0.000164 0.618160 0.001037 0.000291 0.001164 0.000000 21 H 0.000448 0.001037 0.578991 0.001684 0.000292 0.000001 22 H 0.000017 0.000291 0.001684 0.578995 0.001034 0.000003 23 H 0.000000 0.001164 0.000292 0.001034 0.618157 -0.005972 24 H 0.000000 0.000000 0.000001 0.000003 -0.005972 0.608959 25 H 0.000000 0.000000 0.000000 0.000000 -0.000183 -0.005933 26 H 0.000000 0.000000 0.000000 0.000003 0.000017 -0.000190 27 H 0.000000 0.000000 0.000017 0.000449 -0.000164 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000003 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000001 0.000179 8 C 0.000007 -0.000157 -0.010900 9 C 0.000706 0.003794 -0.044189 10 C 0.004774 0.000816 0.006023 11 C -0.040850 0.004483 0.000382 12 C 0.371037 -0.041197 0.004855 13 C -0.040831 0.371412 -0.042321 14 C 0.004692 -0.037982 0.371101 15 O 0.000000 0.000002 0.005073 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000017 22 H 0.000000 0.000003 0.000449 23 H -0.000183 0.000017 -0.000164 24 H -0.005933 -0.000190 0.000016 25 H 0.613388 -0.005931 -0.000180 26 H -0.005931 0.609266 -0.005818 27 H -0.000180 -0.005818 0.614472 Mulliken charges: 1 1 C -0.096437 2 C -0.095196 3 C -0.094472 4 C -0.123331 5 C 0.075401 6 C -0.121914 7 C 0.061935 8 C 0.061929 9 C 0.075421 10 C -0.121915 11 C -0.096434 12 C -0.095192 13 C -0.094473 14 C -0.123323 15 O -0.479059 16 H 0.101464 17 H 0.099302 18 H 0.101477 19 H 0.101003 20 H 0.097577 21 H 0.132700 22 H 0.132705 23 H 0.097578 24 H 0.101466 25 H 0.099305 26 H 0.101480 27 H 0.101003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005027 2 C 0.004106 3 C 0.007005 4 C -0.022328 5 C 0.075401 6 C -0.024337 7 C 0.194635 8 C 0.194634 9 C 0.075421 10 C -0.024337 11 C 0.005032 12 C 0.004113 13 C 0.007007 14 C -0.022320 15 O -0.479059 Electronic spatial extent (au): = 4344.0929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 2.1211 Z= -0.0010 Tot= 2.1211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3221 YY= -82.2787 ZZ= -88.8935 XY= 0.0002 XZ= 1.5193 YZ= 0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1760 YY= -0.7806 ZZ= -7.3954 XY= 0.0002 XZ= 1.5193 YZ= 0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0202 YYY= 9.2289 ZZZ= 0.0074 XYY= -0.0003 XXY= -2.7175 XXZ= -0.0236 XZZ= -0.0023 YZZ= -4.5902 YYZ= -0.0044 XYZ= 8.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4519.5778 YYYY= -681.3150 ZZZZ= -147.8396 XXXY= 0.0133 XXXZ= 81.5257 YYYX= -0.0001 YYYZ= 0.0136 ZZZX= 0.3903 ZZZY= -0.0037 XXYY= -868.2031 XXZZ= -960.0921 YYZZ= -152.2360 XXYZ= 0.0168 YYXZ= 5.4040 ZZXY= -0.0030 N-N= 8.586439087598D+02 E-N=-3.146402796582D+03 KE= 6.098985403372D+02 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003040402 0.001017195 0.002715443 2 6 -0.004721283 -0.002108067 -0.001687137 3 6 0.003417570 0.001045886 -0.000767670 4 6 0.006099108 0.002095749 -0.002837355 5 6 -0.005377964 -0.003956717 -0.005166492 6 6 0.003295368 0.001437358 0.004197829 7 6 -0.014155628 0.024765531 0.003686273 8 6 0.007145588 -0.026081553 0.009791475 9 6 0.006987552 0.004265209 0.002081004 10 6 -0.005201181 -0.001802488 -0.000539140 11 6 -0.003887444 -0.001179225 -0.001092774 12 6 0.003938181 0.001963075 0.003211951 13 6 -0.001268358 -0.000641073 -0.003372244 14 6 -0.001047660 -0.001142200 -0.006873086 15 8 0.000521779 0.000092499 -0.001015910 16 1 0.000952433 0.000563140 0.000036777 17 1 0.000199426 0.000222498 0.000149552 18 1 0.000627994 0.000292340 0.000465608 19 1 -0.000407666 0.000968608 0.001821163 20 1 0.000835882 0.000715200 -0.000614994 21 1 0.004442466 0.000050876 0.000387658 22 1 -0.002877463 0.000246000 -0.003402540 23 1 0.000076636 -0.000544109 -0.001135427 24 1 -0.000534325 -0.000484732 -0.000840718 25 1 -0.000220375 -0.000226952 -0.000114082 26 1 -0.000716353 -0.000309414 -0.000293310 27 1 -0.001164683 -0.001264634 0.001208145 ------------------------------------------------------------------- Cartesian Forces: Max 0.026081553 RMS 0.005135319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022549055 RMS 0.003054413 Search for a local minimum. Step number 1 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00684 0.00684 0.01472 0.01473 0.02037 Eigenvalues --- 0.02037 0.02069 0.02069 0.02079 0.02079 Eigenvalues --- 0.02118 0.02118 0.02155 0.02155 0.02162 Eigenvalues --- 0.02162 0.02179 0.02179 0.02197 0.02197 Eigenvalues --- 0.02281 0.02639 0.03501 0.14359 0.14537 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16892 0.18352 0.21199 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.23463 0.23463 0.24997 Eigenvalues --- 0.24997 0.28167 0.31546 0.31733 0.31734 Eigenvalues --- 0.34955 0.34956 0.35055 0.35055 0.35180 Eigenvalues --- 0.35180 0.35182 0.35183 0.35194 0.35194 Eigenvalues --- 0.35232 0.35232 0.38624 0.41561 0.41562 Eigenvalues --- 0.41734 0.41734 0.45108 0.45108 0.46064 Eigenvalues --- 0.46064 0.46130 0.46130 0.46852 0.46853 RFO step: Lambda=-5.85113391D-03 EMin= 6.83557390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08727040 RMS(Int)= 0.00166109 Iteration 2 RMS(Cart)= 0.00351612 RMS(Int)= 0.00027058 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00027058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 0.00507 0.00000 0.01130 0.01127 2.64156 R2 2.64086 -0.00223 0.00000 -0.00481 -0.00481 2.63604 R3 2.05383 -0.00068 0.00000 -0.00190 -0.00190 2.05194 R4 2.63007 0.00471 0.00000 0.01056 0.01053 2.64060 R5 2.05361 -0.00030 0.00000 -0.00083 -0.00083 2.05278 R6 2.64032 -0.00154 0.00000 -0.00327 -0.00327 2.63706 R7 2.05380 -0.00065 0.00000 -0.00181 -0.00181 2.05199 R8 2.65443 -0.00439 0.00000 -0.01031 -0.01028 2.64415 R9 2.05747 -0.00153 0.00000 -0.00430 -0.00430 2.05316 R10 2.65569 -0.00410 0.00000 -0.00973 -0.00970 2.64599 R11 2.84636 -0.00765 0.00000 -0.02366 -0.02366 2.82270 R12 2.05585 -0.00020 0.00000 -0.00056 -0.00056 2.05529 R13 2.87466 -0.02255 0.00000 -0.07985 -0.08037 2.79429 R14 2.71494 -0.00178 0.00000 -0.00168 -0.00142 2.71352 R15 2.05300 0.00287 0.00000 0.00802 0.00802 2.06102 R16 2.84633 -0.00764 0.00000 -0.02362 -0.02362 2.82271 R17 2.71493 -0.00177 0.00000 -0.00166 -0.00139 2.71354 R18 2.05299 0.00288 0.00000 0.00803 0.00803 2.06102 R19 2.65569 -0.00410 0.00000 -0.00973 -0.00970 2.64599 R20 2.65443 -0.00438 0.00000 -0.01030 -0.01027 2.64416 R21 2.64086 -0.00223 0.00000 -0.00481 -0.00481 2.63605 R22 2.05585 -0.00020 0.00000 -0.00057 -0.00057 2.05529 R23 2.63027 0.00508 0.00000 0.01132 0.01129 2.64155 R24 2.05384 -0.00068 0.00000 -0.00190 -0.00190 2.05194 R25 2.63007 0.00471 0.00000 0.01056 0.01053 2.64060 R26 2.05362 -0.00030 0.00000 -0.00084 -0.00084 2.05278 R27 2.64032 -0.00154 0.00000 -0.00327 -0.00327 2.63705 R28 2.05379 -0.00064 0.00000 -0.00180 -0.00180 2.05199 R29 2.05747 -0.00153 0.00000 -0.00431 -0.00431 2.05317 A1 2.09416 -0.00014 0.00000 0.00141 0.00137 2.09553 A2 2.09468 0.00095 0.00000 0.00459 0.00460 2.09927 A3 2.09435 -0.00081 0.00000 -0.00599 -0.00599 2.08836 A4 2.09032 -0.00084 0.00000 -0.00024 -0.00031 2.09001 A5 2.09701 0.00030 0.00000 -0.00059 -0.00056 2.09646 A6 2.09585 0.00054 0.00000 0.00083 0.00086 2.09672 A7 2.09398 -0.00019 0.00000 0.00136 0.00132 2.09531 A8 2.09684 0.00063 0.00000 0.00259 0.00260 2.09944 A9 2.09237 -0.00045 0.00000 -0.00394 -0.00393 2.08844 A10 2.11963 -0.00365 0.00000 -0.01679 -0.01676 2.10287 A11 2.08026 0.00319 0.00000 0.01658 0.01656 2.09682 A12 2.08328 0.00046 0.00000 0.00018 0.00016 2.08344 A13 2.04937 0.00836 0.00000 0.03076 0.03082 2.08019 A14 2.12207 -0.00401 0.00000 -0.01472 -0.01475 2.10732 A15 2.11165 -0.00435 0.00000 -0.01604 -0.01607 2.09558 A16 2.11889 -0.00354 0.00000 -0.01645 -0.01642 2.10247 A17 2.07631 0.00293 0.00000 0.01522 0.01520 2.09151 A18 2.08799 0.00061 0.00000 0.00123 0.00121 2.08920 A19 2.08489 0.00185 0.00000 0.02805 0.02791 2.11280 A20 2.05958 -0.00193 0.00000 -0.02524 -0.02576 2.03381 A21 2.02074 0.00182 0.00000 0.00933 0.00812 2.02886 A22 2.05079 -0.00302 0.00000 -0.00560 -0.00640 2.04439 A23 2.01924 -0.00287 0.00000 -0.02901 -0.02953 1.98971 A24 2.08497 0.00184 0.00000 0.02800 0.02786 2.11283 A25 2.05076 -0.00301 0.00000 -0.00558 -0.00638 2.04438 A26 2.05955 -0.00192 0.00000 -0.02519 -0.02572 2.03383 A27 2.02072 0.00182 0.00000 0.00934 0.00814 2.02885 A28 2.01924 -0.00288 0.00000 -0.02903 -0.02955 1.98969 A29 2.11169 -0.00435 0.00000 -0.01605 -0.01608 2.09561 A30 2.12203 -0.00401 0.00000 -0.01471 -0.01474 2.10729 A31 2.04936 0.00836 0.00000 0.03076 0.03082 2.08018 A32 2.11889 -0.00354 0.00000 -0.01645 -0.01642 2.10247 A33 2.08798 0.00061 0.00000 0.00123 0.00121 2.08919 A34 2.07632 0.00293 0.00000 0.01522 0.01520 2.09152 A35 2.09416 -0.00014 0.00000 0.00141 0.00137 2.09552 A36 2.09434 -0.00081 0.00000 -0.00599 -0.00598 2.08836 A37 2.09468 0.00095 0.00000 0.00459 0.00459 2.09928 A38 2.09033 -0.00085 0.00000 -0.00024 -0.00032 2.09001 A39 2.09701 0.00031 0.00000 -0.00058 -0.00055 2.09646 A40 2.09585 0.00054 0.00000 0.00083 0.00086 2.09671 A41 2.09398 -0.00019 0.00000 0.00136 0.00132 2.09530 A42 2.09684 0.00063 0.00000 0.00259 0.00260 2.09944 A43 2.09237 -0.00045 0.00000 -0.00394 -0.00393 2.08844 A44 2.11964 -0.00365 0.00000 -0.01679 -0.01676 2.10287 A45 2.08328 0.00047 0.00000 0.00019 0.00017 2.08345 A46 2.08026 0.00318 0.00000 0.01657 0.01655 2.09681 D1 0.00128 0.00001 0.00000 0.00045 0.00051 0.00179 D2 -3.14135 0.00015 0.00000 0.00551 0.00552 -3.13583 D3 -3.13911 -0.00023 0.00000 -0.00823 -0.00818 3.13589 D4 0.00144 -0.00009 0.00000 -0.00317 -0.00317 -0.00173 D5 0.00282 -0.00020 0.00000 -0.00704 -0.00696 -0.00413 D6 -3.13785 -0.00026 0.00000 -0.00963 -0.00958 3.13576 D7 -3.13997 0.00004 0.00000 0.00164 0.00168 -3.13829 D8 0.00254 -0.00002 0.00000 -0.00095 -0.00094 0.00160 D9 -0.00093 0.00008 0.00000 0.00263 0.00261 0.00168 D10 3.14101 0.00010 0.00000 0.00362 0.00358 -3.13859 D11 -3.14149 -0.00007 0.00000 -0.00242 -0.00240 3.13930 D12 0.00045 -0.00004 0.00000 -0.00143 -0.00143 -0.00098 D13 -0.00354 0.00002 0.00000 0.00077 0.00071 -0.00284 D14 -3.14040 0.00020 0.00000 0.00710 0.00708 -3.13332 D15 3.13771 0.00000 0.00000 -0.00022 -0.00026 3.13745 D16 0.00085 0.00017 0.00000 0.00611 0.00611 0.00696 D17 0.00737 -0.00015 0.00000 -0.00683 -0.00686 0.00051 D18 3.13345 -0.00019 0.00000 -0.00664 -0.00665 3.12680 D19 -3.13896 -0.00032 0.00000 -0.01312 -0.01315 3.13108 D20 -0.01288 -0.00036 0.00000 -0.01293 -0.01293 -0.02581 D21 -0.00701 0.00024 0.00000 0.00996 0.00999 0.00297 D22 3.13365 0.00030 0.00000 0.01257 0.01261 -3.13692 D23 -3.13319 0.00028 0.00000 0.00976 0.00976 -3.12342 D24 0.00748 0.00035 0.00000 0.01237 0.01239 0.01987 D25 1.87122 0.00094 0.00000 -0.06632 -0.06702 1.80420 D26 0.69921 -0.00432 0.00000 -0.08632 -0.08557 0.61364 D27 -1.80256 0.00126 0.00000 -0.00716 -0.00724 -1.80980 D28 -1.28644 0.00100 0.00000 -0.06571 -0.06639 -1.35283 D29 -2.45845 -0.00425 0.00000 -0.08571 -0.08494 -2.54339 D30 1.32296 0.00133 0.00000 -0.00655 -0.00661 1.31635 D31 2.56738 0.00294 0.00000 0.07625 0.07602 2.64340 D32 -0.03312 0.00114 0.00000 0.01146 0.01133 -0.02179 D33 -0.03306 0.00114 0.00000 0.01142 0.01129 -0.02177 D34 -2.63356 -0.00067 0.00000 -0.05337 -0.05341 -2.68697 D35 -1.28552 0.00100 0.00000 -0.06554 -0.06622 -1.35174 D36 1.87230 0.00094 0.00000 -0.06623 -0.06693 1.80537 D37 -2.45755 -0.00424 0.00000 -0.08553 -0.08476 -2.54231 D38 0.70026 -0.00431 0.00000 -0.08621 -0.08546 0.61480 D39 1.32395 0.00133 0.00000 -0.00643 -0.00649 1.31746 D40 -1.80142 0.00126 0.00000 -0.00711 -0.00719 -1.80862 D41 -3.13305 0.00028 0.00000 0.00970 0.00971 -3.12334 D42 0.00759 0.00035 0.00000 0.01235 0.01237 0.01995 D43 -0.00702 0.00024 0.00000 0.00997 0.01000 0.00298 D44 3.13361 0.00031 0.00000 0.01262 0.01266 -3.13691 D45 3.13330 -0.00019 0.00000 -0.00657 -0.00658 3.12672 D46 -0.01303 -0.00036 0.00000 -0.01287 -0.01286 -0.02590 D47 0.00737 -0.00015 0.00000 -0.00683 -0.00687 0.00051 D48 -3.13896 -0.00032 0.00000 -0.01313 -0.01315 3.13107 D49 0.00285 -0.00020 0.00000 -0.00707 -0.00699 -0.00414 D50 -3.13998 0.00004 0.00000 0.00165 0.00169 -3.13829 D51 -3.13779 -0.00026 0.00000 -0.00969 -0.00964 3.13575 D52 0.00257 -0.00002 0.00000 -0.00097 -0.00096 0.00160 D53 0.00125 0.00001 0.00000 0.00048 0.00053 0.00178 D54 -3.14136 0.00015 0.00000 0.00552 0.00554 -3.13583 D55 -3.13911 -0.00023 0.00000 -0.00824 -0.00819 3.13588 D56 0.00147 -0.00009 0.00000 -0.00319 -0.00319 -0.00172 D57 -0.00091 0.00007 0.00000 0.00262 0.00260 0.00169 D58 3.14102 0.00010 0.00000 0.00362 0.00358 -3.13858 D59 -3.14148 -0.00007 0.00000 -0.00242 -0.00241 3.13930 D60 0.00044 -0.00004 0.00000 -0.00142 -0.00142 -0.00098 D61 -0.00355 0.00002 0.00000 0.00077 0.00071 -0.00284 D62 -3.14041 0.00020 0.00000 0.00711 0.00709 -3.13332 D63 3.13771 0.00000 0.00000 -0.00023 -0.00027 3.13744 D64 0.00085 0.00017 0.00000 0.00611 0.00611 0.00696 Item Value Threshold Converged? Maximum Force 0.022549 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.314270 0.001800 NO RMS Displacement 0.087154 0.001200 NO Predicted change in Energy=-3.130998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.801606 -6.255608 0.862155 2 6 0 2.551404 -6.630532 -0.461031 3 6 0 3.542063 -6.454614 -1.430681 4 6 0 4.776641 -5.908441 -1.077342 5 6 0 5.033027 -5.529811 0.245055 6 6 0 4.035242 -5.706081 1.211446 7 6 0 6.358969 -4.962082 0.633293 8 6 0 6.529657 -3.511505 0.863864 9 6 0 7.565541 -2.998240 1.809739 10 6 0 7.342839 -3.052606 3.191042 11 6 0 8.295196 -2.555808 4.081017 12 6 0 9.484511 -2.002994 3.597377 13 6 0 9.713963 -1.948354 2.220081 14 6 0 8.757503 -2.442390 1.332138 15 8 0 7.010212 -4.130450 -0.339425 16 1 0 2.036112 -6.383568 1.621555 17 1 0 1.589140 -7.053588 -0.735041 18 1 0 3.356140 -6.740214 -2.461686 19 1 0 5.545189 -5.763906 -1.831596 20 1 0 4.223963 -5.410641 2.241007 21 1 0 7.033648 -5.633222 1.166099 22 1 0 5.653854 -2.878167 0.717712 23 1 0 6.421179 -3.486885 3.571623 24 1 0 8.110302 -2.607448 5.149751 25 1 0 10.229083 -1.620745 4.289843 26 1 0 10.635971 -1.523335 1.834899 27 1 0 8.937795 -2.407624 0.261276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397852 0.000000 3 C 2.417638 1.397345 0.000000 4 C 2.789791 2.419284 1.395470 0.000000 5 C 2.426279 2.805102 2.426175 1.399224 0.000000 6 C 1.394934 2.419414 2.790046 2.414368 1.400199 7 C 3.792153 4.298701 3.797710 2.515081 1.493710 8 C 4.629090 5.225914 4.780434 3.547767 2.587738 9 C 5.848371 6.594810 6.215723 4.958071 3.907777 10 C 6.025423 7.006928 6.883304 5.741103 4.488943 11 C 7.364043 8.380019 8.256620 7.087245 5.848166 12 C 8.380178 9.271071 8.967217 7.698673 6.594863 13 C 8.256941 8.967352 8.469167 7.136696 6.216006 14 C 7.087611 7.698809 7.136661 5.802273 4.958391 15 O 4.865434 5.113332 4.315163 2.948663 2.491804 16 H 1.085838 2.159556 3.404274 3.875602 3.406633 17 H 2.158213 1.086283 2.157914 3.404217 3.891380 18 H 3.404448 2.159225 1.085867 2.150832 3.406387 19 H 3.876250 3.404737 2.156461 1.086488 2.151649 20 H 2.153672 3.403909 3.877649 3.400691 2.156991 21 H 4.288347 4.871621 4.428218 3.194191 2.204881 22 H 4.423041 5.009478 4.676134 3.629639 2.764063 23 H 5.301731 6.412486 6.489974 5.493752 4.143255 24 H 7.737881 8.863827 8.886595 7.796572 6.485821 25 H 9.402043 10.325480 10.040265 8.770413 7.657683 26 H 9.204234 9.834378 9.236074 7.876678 7.069119 27 H 7.267795 7.690297 6.953759 5.600252 4.999553 6 7 8 9 10 6 C 0.000000 7 C 2.507490 0.000000 8 C 3.340522 1.478672 0.000000 9 C 4.489251 2.587762 1.493712 0.000000 10 C 4.679736 3.340086 2.507511 1.400196 0.000000 11 C 6.025435 4.628815 3.792171 2.426283 1.394937 12 C 7.007144 5.225994 4.298705 2.805104 2.419412 13 C 6.883729 4.780840 3.797706 2.426181 2.790048 14 C 5.741603 3.548266 2.515072 1.399230 2.414366 15 O 3.706516 1.435934 1.435942 2.491826 3.706289 16 H 2.150278 4.656649 5.386538 6.486173 6.459097 17 H 3.404115 5.384980 6.285822 7.657619 8.032872 18 H 3.875888 4.664508 5.617388 7.068698 7.838721 19 H 3.397556 2.716770 3.648012 4.999005 5.984111 20 H 1.087611 2.710019 3.289296 4.143889 4.023714 21 H 2.999634 1.090643 2.201599 2.764111 3.294779 22 H 3.295569 2.201593 1.090645 2.204878 3.000076 23 H 4.023427 3.288443 2.710043 2.156982 1.087610 24 H 6.458939 5.386080 4.656671 3.406635 2.150281 25 H 8.033068 6.285911 5.384985 3.891384 3.404115 26 H 7.839240 5.617969 4.664498 3.406394 3.875889 27 H 5.984787 3.648834 2.716762 2.151661 3.397560 11 12 13 14 15 11 C 0.000000 12 C 1.397849 0.000000 13 C 2.417640 1.397347 0.000000 14 C 2.789790 2.419281 1.395467 0.000000 15 O 4.865284 5.113378 4.315424 2.949016 0.000000 16 H 7.738012 8.864082 8.886999 7.797034 5.802038 17 H 9.401895 10.325466 10.040364 8.770508 6.171650 18 H 9.203830 9.834146 9.235950 7.876491 4.966598 19 H 7.267285 7.690024 6.953647 5.600058 2.653497 20 H 5.301947 6.412890 6.490606 5.494501 4.007580 21 H 4.422525 5.009631 4.676881 3.630517 2.127316 22 H 4.288639 4.871584 4.427883 3.193753 2.127312 23 H 2.153677 3.403909 3.877649 3.400687 4.007172 24 H 1.085838 2.159555 3.404276 3.875601 5.801791 25 H 2.158210 1.086283 2.157914 3.404213 6.171700 26 H 3.404450 2.159228 1.085867 2.150831 4.966978 27 H 3.876250 3.404732 2.156451 1.086489 2.654157 16 17 18 19 20 16 H 0.000000 17 H 2.490433 0.000000 18 H 4.306104 2.490341 0.000000 19 H 4.962041 4.303026 2.478331 0.000000 20 H 2.473257 4.300980 4.963487 4.296107 0.000000 21 H 5.074034 5.939229 5.283022 3.349443 3.016504 22 H 5.117893 6.005542 5.504858 3.852047 3.283054 23 H 5.605564 7.390354 7.508623 5.928487 3.209226 24 H 7.975151 9.845024 9.880070 8.079743 5.605561 25 H 9.845254 11.376022 10.910062 8.750810 7.390704 26 H 9.880534 10.910245 9.933399 7.572430 7.509322 27 H 8.080329 8.751021 7.572366 5.211000 5.929389 21 22 23 24 25 21 H 0.000000 22 H 3.113713 0.000000 23 H 3.281527 3.017305 0.000000 24 H 5.117028 5.074485 2.473264 0.000000 25 H 6.005710 5.939188 4.300983 2.490433 0.000000 26 H 5.505924 5.282534 4.963488 4.306106 2.490341 27 H 3.853435 3.348733 4.296109 4.962042 4.303017 26 27 26 H 0.000000 27 H 2.478318 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.679755 1.538883 -0.131958 2 6 0 -4.631885 0.516762 -0.183977 3 6 0 -4.234470 -0.810802 -0.004512 4 6 0 -2.892074 -1.113128 0.227670 5 6 0 -1.933806 -0.094866 0.279570 6 6 0 -2.338002 1.233122 0.096187 7 6 0 -0.498348 -0.410194 0.546402 8 6 0 0.498325 -0.410675 -0.545895 9 6 0 1.933788 -0.095082 -0.279391 10 6 0 2.337789 1.232950 -0.095919 11 6 0 3.679562 1.538939 0.131821 12 6 0 4.631907 0.516996 0.183345 13 6 0 4.234693 -0.810620 0.003803 14 6 0 2.892280 -1.113166 -0.227978 15 8 0 -0.000005 -1.641409 0.000813 16 1 0 -3.978223 2.572980 -0.275502 17 1 0 -5.676175 0.753403 -0.366921 18 1 0 -4.966295 -1.611940 -0.045954 19 1 0 -2.580332 -2.145517 0.359749 20 1 0 -1.599517 2.030843 0.130506 21 1 0 -0.135093 -0.190993 1.551141 22 1 0 0.135050 -0.192403 -1.550831 23 1 0 1.599131 2.030527 -0.129852 24 1 0 3.977875 2.573070 0.275436 25 1 0 5.676213 0.753810 0.365974 26 1 0 4.966688 -1.611621 0.044871 27 1 0 2.580706 -2.145601 -0.360117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440314 0.2687703 0.2414612 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 862.2353330527 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 862.2149266375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.55D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000491 -0.000003 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14520000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 794. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2059 152. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 794. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1339 1170. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.943273259 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119146 -0.000026395 -0.000560466 2 6 -0.000184740 -0.000105731 -0.000256194 3 6 -0.000496844 0.000023228 0.001013692 4 6 0.001397568 0.000938465 -0.001232540 5 6 -0.002029124 -0.001829981 -0.000514984 6 6 0.000523489 -0.000692206 0.001486100 7 6 -0.002657387 0.002599551 -0.000554197 8 6 0.002187076 -0.002685263 0.001452350 9 6 0.001447379 0.001721211 0.001638097 10 6 -0.001565231 0.000492610 0.000515155 11 6 0.000522023 0.000103297 -0.000214409 12 6 0.000306696 0.000128420 0.000022993 13 6 -0.000535363 -0.000218508 0.000969249 14 6 0.000267115 -0.000623733 -0.001972425 15 8 0.001655412 0.000310882 -0.003176471 16 1 -0.000337238 -0.000112862 -0.000162817 17 1 0.000172303 0.000018019 0.000103429 18 1 -0.000334436 -0.000165997 -0.000010181 19 1 -0.000082831 0.000400440 0.000903444 20 1 0.000289517 0.000070407 -0.000427585 21 1 0.000743430 -0.000020885 0.000733834 22 1 -0.001026032 -0.000032262 -0.000189801 23 1 0.000185821 0.000019148 -0.000486412 24 1 0.000318131 0.000109439 0.000199572 25 1 -0.000182267 -0.000020044 -0.000084604 26 1 0.000188289 0.000138234 0.000291556 27 1 -0.000653611 -0.000539483 0.000513616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176471 RMS 0.000994045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001534428 RMS 0.000548488 Search for a local minimum. Step number 2 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-03 DEPred=-3.13D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 5.0454D-01 8.3332D-01 Trust test= 1.07D+00 RLast= 2.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.00684 0.01487 0.01487 0.02036 Eigenvalues --- 0.02038 0.02070 0.02070 0.02079 0.02080 Eigenvalues --- 0.02118 0.02119 0.02155 0.02156 0.02163 Eigenvalues --- 0.02163 0.02179 0.02179 0.02197 0.02197 Eigenvalues --- 0.02293 0.02623 0.03659 0.14540 0.14876 Eigenvalues --- 0.15526 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16512 0.17221 0.21343 0.21937 0.22000 Eigenvalues --- 0.22000 0.22008 0.23080 0.23478 0.24997 Eigenvalues --- 0.25011 0.28483 0.31364 0.31733 0.33004 Eigenvalues --- 0.34906 0.34956 0.35055 0.35057 0.35147 Eigenvalues --- 0.35180 0.35181 0.35183 0.35194 0.35195 Eigenvalues --- 0.35211 0.35232 0.39283 0.41623 0.41627 Eigenvalues --- 0.41672 0.42272 0.45098 0.45099 0.46064 Eigenvalues --- 0.46102 0.46135 0.46725 0.46852 0.46855 RFO step: Lambda=-8.58660606D-04 EMin= 6.25177988D-03 Quartic linear search produced a step of 0.12760. Iteration 1 RMS(Cart)= 0.10553948 RMS(Int)= 0.00302808 Iteration 2 RMS(Cart)= 0.00506071 RMS(Int)= 0.00003478 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00003444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64156 -0.00027 0.00144 -0.00097 0.00046 2.64202 R2 2.63604 0.00058 -0.00061 0.00154 0.00093 2.63697 R3 2.05194 0.00014 -0.00024 0.00048 0.00024 2.05218 R4 2.64060 -0.00030 0.00134 -0.00103 0.00030 2.64090 R5 2.05278 -0.00019 -0.00011 -0.00057 -0.00068 2.05210 R6 2.63706 0.00068 -0.00042 0.00170 0.00128 2.63834 R7 2.05199 0.00011 -0.00023 0.00040 0.00017 2.05216 R8 2.64415 -0.00061 -0.00131 -0.00121 -0.00252 2.64163 R9 2.05316 -0.00063 -0.00055 -0.00191 -0.00246 2.05071 R10 2.64599 0.00028 -0.00124 0.00101 -0.00022 2.64578 R11 2.82270 0.00153 -0.00302 0.00600 0.00299 2.82569 R12 2.05529 -0.00034 -0.00007 -0.00105 -0.00112 2.05416 R13 2.79429 -0.00062 -0.01026 -0.00298 -0.01327 2.78101 R14 2.71352 0.00146 -0.00018 0.00522 0.00505 2.71858 R15 2.06102 0.00083 0.00102 0.00243 0.00345 2.06447 R16 2.82271 0.00153 -0.00301 0.00600 0.00298 2.82569 R17 2.71354 0.00146 -0.00018 0.00521 0.00505 2.71859 R18 2.06102 0.00083 0.00102 0.00243 0.00345 2.06447 R19 2.64599 0.00028 -0.00124 0.00101 -0.00022 2.64577 R20 2.64416 -0.00061 -0.00131 -0.00122 -0.00252 2.64164 R21 2.63605 0.00058 -0.00061 0.00155 0.00093 2.63698 R22 2.05529 -0.00034 -0.00007 -0.00105 -0.00112 2.05416 R23 2.64155 -0.00027 0.00144 -0.00097 0.00047 2.64202 R24 2.05194 0.00014 -0.00024 0.00048 0.00024 2.05218 R25 2.64060 -0.00030 0.00134 -0.00103 0.00030 2.64091 R26 2.05278 -0.00019 -0.00011 -0.00057 -0.00068 2.05210 R27 2.63705 0.00068 -0.00042 0.00170 0.00128 2.63833 R28 2.05199 0.00011 -0.00023 0.00040 0.00017 2.05216 R29 2.05317 -0.00063 -0.00055 -0.00191 -0.00246 2.05071 A1 2.09553 -0.00001 0.00017 -0.00001 0.00016 2.09568 A2 2.09927 -0.00037 0.00059 -0.00274 -0.00215 2.09712 A3 2.08836 0.00038 -0.00076 0.00276 0.00200 2.09036 A4 2.09001 0.00006 -0.00004 0.00015 0.00009 2.09010 A5 2.09646 -0.00008 -0.00007 -0.00038 -0.00045 2.09601 A6 2.09672 0.00002 0.00011 0.00024 0.00035 2.09707 A7 2.09531 0.00038 0.00017 0.00178 0.00194 2.09725 A8 2.09944 -0.00056 0.00033 -0.00352 -0.00318 2.09626 A9 2.08844 0.00017 -0.00050 0.00174 0.00124 2.08968 A10 2.10287 -0.00070 -0.00214 -0.00300 -0.00513 2.09773 A11 2.09682 0.00110 0.00211 0.00645 0.00856 2.10538 A12 2.08344 -0.00040 0.00002 -0.00348 -0.00346 2.07998 A13 2.08019 0.00074 0.00393 0.00274 0.00668 2.08687 A14 2.10732 -0.00081 -0.00188 -0.00335 -0.00524 2.10207 A15 2.09558 0.00006 -0.00205 0.00055 -0.00151 2.09407 A16 2.10247 -0.00047 -0.00209 -0.00164 -0.00373 2.09874 A17 2.09151 0.00064 0.00194 0.00344 0.00538 2.09689 A18 2.08920 -0.00017 0.00015 -0.00180 -0.00165 2.08755 A19 2.11280 0.00151 0.00356 0.00699 0.01053 2.12333 A20 2.03381 0.00060 -0.00329 0.00915 0.00574 2.03955 A21 2.02886 -0.00050 0.00104 -0.00360 -0.00272 2.02614 A22 2.04439 -0.00103 -0.00082 -0.00442 -0.00535 2.03904 A23 1.98971 -0.00060 -0.00377 -0.00693 -0.01076 1.97894 A24 2.11283 0.00150 0.00355 0.00699 0.01051 2.12335 A25 2.04438 -0.00103 -0.00081 -0.00441 -0.00534 2.03904 A26 2.03383 0.00059 -0.00328 0.00911 0.00571 2.03954 A27 2.02885 -0.00050 0.00104 -0.00359 -0.00270 2.02615 A28 1.98969 -0.00060 -0.00377 -0.00693 -0.01077 1.97892 A29 2.09561 0.00006 -0.00205 0.00055 -0.00152 2.09409 A30 2.10729 -0.00081 -0.00188 -0.00335 -0.00524 2.10205 A31 2.08018 0.00075 0.00393 0.00275 0.00669 2.08687 A32 2.10247 -0.00047 -0.00209 -0.00165 -0.00374 2.09874 A33 2.08919 -0.00017 0.00015 -0.00180 -0.00165 2.08755 A34 2.09152 0.00064 0.00194 0.00344 0.00538 2.09689 A35 2.09552 -0.00001 0.00017 -0.00001 0.00016 2.09568 A36 2.08836 0.00038 -0.00076 0.00276 0.00200 2.09036 A37 2.09928 -0.00037 0.00059 -0.00274 -0.00215 2.09713 A38 2.09001 0.00006 -0.00004 0.00015 0.00009 2.09010 A39 2.09646 -0.00008 -0.00007 -0.00038 -0.00045 2.09601 A40 2.09671 0.00002 0.00011 0.00024 0.00035 2.09707 A41 2.09530 0.00038 0.00017 0.00178 0.00194 2.09724 A42 2.09944 -0.00056 0.00033 -0.00352 -0.00318 2.09626 A43 2.08844 0.00017 -0.00050 0.00174 0.00124 2.08968 A44 2.10287 -0.00071 -0.00214 -0.00300 -0.00514 2.09774 A45 2.08345 -0.00040 0.00002 -0.00347 -0.00346 2.08000 A46 2.09681 0.00110 0.00211 0.00645 0.00856 2.10536 D1 0.00179 -0.00007 0.00006 -0.00321 -0.00315 -0.00136 D2 -3.13583 -0.00007 0.00070 -0.00376 -0.00306 -3.13889 D3 3.13589 -0.00002 -0.00104 -0.00037 -0.00141 3.13448 D4 -0.00173 -0.00002 -0.00040 -0.00092 -0.00132 -0.00305 D5 -0.00413 0.00008 -0.00089 0.00459 0.00372 -0.00042 D6 3.13576 0.00003 -0.00122 0.00243 0.00122 3.13697 D7 -3.13829 0.00004 0.00021 0.00179 0.00201 -3.13627 D8 0.00160 -0.00001 -0.00012 -0.00037 -0.00049 0.00111 D9 0.00168 0.00001 0.00033 0.00023 0.00056 0.00224 D10 -3.13859 0.00002 0.00046 0.00052 0.00097 -3.13762 D11 3.13930 0.00001 -0.00031 0.00078 0.00047 3.13976 D12 -0.00098 0.00002 -0.00018 0.00106 0.00088 -0.00010 D13 -0.00284 0.00003 0.00009 0.00141 0.00149 -0.00134 D14 -3.13332 0.00009 0.00090 0.00391 0.00483 -3.12849 D15 3.13745 0.00002 -0.00003 0.00112 0.00108 3.13852 D16 0.00696 0.00009 0.00078 0.00362 0.00441 0.01137 D17 0.00051 -0.00002 -0.00088 -0.00007 -0.00095 -0.00043 D18 3.12680 -0.00009 -0.00085 -0.00490 -0.00575 3.12105 D19 3.13108 -0.00008 -0.00168 -0.00249 -0.00416 3.12693 D20 -0.02581 -0.00014 -0.00165 -0.00732 -0.00896 -0.03478 D21 0.00297 -0.00003 0.00127 -0.00294 -0.00166 0.00131 D22 -3.13692 0.00001 0.00161 -0.00078 0.00082 -3.13610 D23 -3.12342 0.00004 0.00125 0.00189 0.00316 -3.12027 D24 0.01987 0.00009 0.00158 0.00405 0.00564 0.02551 D25 1.80420 -0.00010 -0.00855 -0.07997 -0.08860 1.71560 D26 0.61364 -0.00137 -0.01092 -0.08832 -0.09917 0.51447 D27 -1.80980 -0.00045 -0.00092 -0.08364 -0.08458 -1.89438 D28 -1.35283 -0.00016 -0.00847 -0.08482 -0.09335 -1.44618 D29 -2.54339 -0.00143 -0.01084 -0.09317 -0.10393 -2.64732 D30 1.31635 -0.00051 -0.00084 -0.08850 -0.08933 1.22702 D31 2.64340 -0.00052 0.00970 -0.01812 -0.00848 2.63492 D32 -0.02179 -0.00032 0.00145 -0.01471 -0.01329 -0.03508 D33 -0.02177 -0.00031 0.00144 -0.01466 -0.01324 -0.03502 D34 -2.68697 -0.00011 -0.00681 -0.01125 -0.01805 -2.70502 D35 -1.35174 -0.00016 -0.00845 -0.08469 -0.09320 -1.44494 D36 1.80537 -0.00010 -0.00854 -0.07987 -0.08849 1.71688 D37 -2.54231 -0.00143 -0.01081 -0.09302 -0.10375 -2.64606 D38 0.61480 -0.00137 -0.01090 -0.08820 -0.09904 0.51576 D39 1.31746 -0.00051 -0.00083 -0.08832 -0.08914 1.22832 D40 -1.80862 -0.00045 -0.00092 -0.08350 -0.08443 -1.89305 D41 -3.12334 0.00004 0.00124 0.00187 0.00313 -3.12021 D42 0.01995 0.00009 0.00158 0.00403 0.00562 0.02557 D43 0.00298 -0.00003 0.00128 -0.00293 -0.00165 0.00134 D44 -3.13691 0.00001 0.00162 -0.00077 0.00084 -3.13607 D45 3.12672 -0.00009 -0.00084 -0.00487 -0.00571 3.12101 D46 -0.02590 -0.00014 -0.00164 -0.00729 -0.00893 -0.03483 D47 0.00051 -0.00002 -0.00088 -0.00007 -0.00095 -0.00044 D48 3.13107 -0.00008 -0.00168 -0.00250 -0.00417 3.12691 D49 -0.00414 0.00008 -0.00089 0.00458 0.00370 -0.00044 D50 -3.13829 0.00004 0.00022 0.00179 0.00201 -3.13628 D51 3.13575 0.00003 -0.00123 0.00242 0.00119 3.13695 D52 0.00160 -0.00001 -0.00012 -0.00037 -0.00050 0.00110 D53 0.00178 -0.00007 0.00007 -0.00320 -0.00313 -0.00135 D54 -3.13583 -0.00007 0.00071 -0.00375 -0.00304 -3.13887 D55 3.13588 -0.00002 -0.00105 -0.00037 -0.00142 3.13447 D56 -0.00172 -0.00002 -0.00041 -0.00092 -0.00133 -0.00305 D57 0.00169 0.00001 0.00033 0.00023 0.00056 0.00225 D58 -3.13858 0.00002 0.00046 0.00052 0.00098 -3.13761 D59 3.13930 0.00001 -0.00031 0.00077 0.00047 3.13976 D60 -0.00098 0.00002 -0.00018 0.00107 0.00089 -0.00009 D61 -0.00284 0.00003 0.00009 0.00141 0.00149 -0.00135 D62 -3.13332 0.00009 0.00090 0.00392 0.00483 -3.12849 D63 3.13744 0.00002 -0.00003 0.00111 0.00107 3.13851 D64 0.00696 0.00009 0.00078 0.00362 0.00441 0.01137 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.382808 0.001800 NO RMS Displacement 0.106188 0.001200 NO Predicted change in Energy=-5.624360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845866 -6.372604 0.880805 2 6 0 2.558197 -6.648780 -0.459214 3 6 0 3.506254 -6.362705 -1.445302 4 6 0 4.737394 -5.805669 -1.094250 5 6 0 5.027822 -5.529616 0.244984 6 6 0 4.076020 -5.814885 1.231355 7 6 0 6.354549 -4.957430 0.630070 8 6 0 6.535227 -3.515913 0.864880 9 6 0 7.568628 -2.998794 1.813860 10 6 0 7.294400 -2.945270 3.185777 11 6 0 8.245115 -2.439953 4.073482 12 6 0 9.477664 -1.984779 3.595663 13 6 0 9.753901 -2.039456 2.226819 14 6 0 8.802150 -2.544082 1.338706 15 8 0 7.013233 -4.129943 -0.345119 16 1 0 2.111381 -6.586142 1.651683 17 1 0 1.600007 -7.080465 -0.732624 18 1 0 3.287393 -6.571464 -2.488286 19 1 0 5.474342 -5.569294 -1.854950 20 1 0 4.299188 -5.595724 2.272396 21 1 0 7.034022 -5.631708 1.156530 22 1 0 5.661624 -2.878088 0.711604 23 1 0 6.337410 -3.303473 3.556533 24 1 0 8.026132 -2.406638 5.136617 25 1 0 10.218710 -1.593826 4.286488 26 1 0 10.710830 -1.690895 1.849871 27 1 0 9.013293 -2.601263 0.275792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398098 0.000000 3 C 2.418054 1.397505 0.000000 4 C 2.792872 2.421364 1.396149 0.000000 5 C 2.424012 2.801334 2.422039 1.397891 0.000000 6 C 1.395426 2.420163 2.790919 2.417837 1.400084 7 C 3.791628 4.296451 3.794042 2.511569 1.495290 8 C 4.666082 5.233053 4.755611 3.509041 2.590663 9 C 5.878577 6.602551 6.200074 4.934727 3.914348 10 C 6.070335 7.030901 6.890269 5.747938 4.523768 11 C 7.403433 8.402416 8.264488 7.094900 5.878298 12 C 8.402630 9.277604 8.957416 7.685352 6.602575 13 C 8.264918 8.957611 8.438487 7.097831 6.200380 14 C 7.095391 7.685572 7.097824 5.751475 4.935098 15 O 4.888698 5.119073 4.300527 2.923816 2.499832 16 H 1.085965 2.158577 3.403955 3.878818 3.405978 17 H 2.157866 1.085925 2.157977 3.405742 3.887258 18 H 3.403714 2.157508 1.085954 2.152274 3.403719 19 H 3.877957 3.408412 2.161177 1.085187 2.147248 20 H 2.156899 3.406123 3.877923 3.401530 2.155384 21 H 4.262112 4.866012 4.443989 3.220368 2.205941 22 H 4.490964 5.021970 4.630380 3.561746 2.765870 23 H 5.363764 6.449787 6.510968 5.518226 4.199654 24 H 7.789479 8.899854 8.910748 7.822590 6.532299 25 H 9.423068 10.332362 10.032581 8.759953 7.666127 26 H 9.204083 9.817225 9.197276 7.828227 7.043295 27 H 7.254392 7.654468 6.887531 5.516207 4.945722 6 7 8 9 10 6 C 0.000000 7 C 2.507682 0.000000 8 C 3.386336 1.471649 0.000000 9 C 4.524156 2.590676 1.495290 0.000000 10 C 4.734177 3.385815 2.507696 1.400079 0.000000 11 C 6.070355 4.665728 3.791641 2.424012 1.395430 12 C 7.031175 5.233091 4.296450 2.801333 2.420163 13 C 6.890802 4.756025 3.794031 2.422042 2.790921 14 C 5.748564 3.509582 2.511555 1.397895 2.417836 15 O 3.735173 1.438608 1.438617 2.499829 3.734933 16 H 2.152050 4.658419 5.442038 6.532757 6.517138 17 H 3.404342 5.382368 6.294001 7.666098 8.054801 18 H 3.876864 4.662263 5.579295 7.042826 7.835839 19 H 3.397190 2.706375 3.569219 4.945065 5.967163 20 H 1.087016 2.707242 3.362526 4.200421 4.102495 21 H 2.964613 1.092471 2.193272 2.765885 3.376771 22 H 3.377730 2.193275 1.092472 2.205947 2.965132 23 H 4.102137 3.361555 2.707261 2.155374 1.087015 24 H 6.516948 5.441479 4.658436 3.405977 2.152054 25 H 8.055049 6.294042 5.382366 3.887256 3.404343 26 H 7.836489 5.579906 4.662248 3.403723 3.876866 27 H 5.968009 3.570148 2.706367 2.147263 3.397196 11 12 13 14 15 11 C 0.000000 12 C 1.398096 0.000000 13 C 2.418057 1.397508 0.000000 14 C 2.792872 2.421361 1.396146 0.000000 15 O 4.888520 5.119072 4.300728 2.924114 0.000000 16 H 7.789653 8.900209 8.911299 7.823209 5.835091 17 H 9.422870 10.332355 10.032750 8.760140 6.177278 18 H 9.203543 9.816902 9.197121 7.828041 4.943286 19 H 7.253707 7.654052 6.887323 5.515945 2.592201 20 H 5.364060 6.450315 6.511759 5.519145 4.045483 21 H 4.490284 5.022035 4.631148 3.562709 2.123836 22 H 4.262466 4.866000 4.443638 3.219895 2.123829 23 H 2.156906 3.406124 3.877924 3.401526 4.045081 24 H 1.085964 2.158575 3.403958 3.878817 5.834824 25 H 2.157864 1.085925 2.157977 3.405737 6.177277 26 H 3.403716 2.157511 1.085954 2.152272 4.943597 27 H 3.877960 3.408407 2.161166 1.085190 2.592803 16 17 18 19 20 16 H 0.000000 17 H 2.488128 0.000000 18 H 4.303785 2.487711 0.000000 19 H 4.963866 4.307404 2.487611 0.000000 20 H 2.480467 4.303509 4.963859 4.291465 0.000000 21 H 5.038702 5.932649 5.310843 3.391977 2.953941 22 H 5.218969 6.020174 5.432982 3.723555 3.417286 23 H 5.680113 7.423310 7.518125 5.929838 3.325322 24 H 8.037245 9.878651 9.896493 8.086782 5.680153 25 H 9.878977 11.383178 10.895760 8.719554 7.423778 26 H 9.897133 10.896047 9.886707 7.495897 7.519000 27 H 8.087566 8.719917 7.495902 5.086594 5.930936 21 22 23 24 25 21 H 0.000000 22 H 3.108674 0.000000 23 H 3.415546 2.954871 0.000000 24 H 5.217897 5.039237 2.480476 0.000000 25 H 6.020246 5.932635 4.303512 2.488127 0.000000 26 H 5.434118 5.310326 4.963860 4.303788 2.487711 27 H 3.725158 3.391201 4.291470 4.963868 4.307394 26 27 26 H 0.000000 27 H 2.487595 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.701840 1.545075 -0.010549 2 6 0 -4.635752 0.516713 -0.168531 3 6 0 -4.217781 -0.815361 -0.106092 4 6 0 -2.873259 -1.119059 0.115856 5 6 0 -1.937743 -0.092649 0.275202 6 6 0 -2.357888 1.241326 0.210232 7 6 0 -0.500905 -0.411496 0.539257 8 6 0 0.500901 -0.412034 -0.538768 9 6 0 1.937735 -0.092879 -0.275064 10 6 0 2.357602 1.241174 -0.209982 11 6 0 3.701564 1.545184 0.010408 12 6 0 4.635751 0.517001 0.167908 13 6 0 4.218055 -0.815159 0.105379 14 6 0 2.873533 -1.119112 -0.116195 15 8 0 0.000023 -1.647956 0.000896 16 1 0 -4.018351 2.582491 -0.064469 17 1 0 -5.681279 0.752752 -0.342866 18 1 0 -4.937700 -1.618627 -0.231703 19 1 0 -2.538387 -2.150593 0.153669 20 1 0 -1.630119 2.039993 0.328930 21 1 0 -0.139369 -0.199827 1.548207 22 1 0 0.139352 -0.201470 -1.547946 23 1 0 1.629610 2.039694 -0.328282 24 1 0 4.017861 2.582660 0.064412 25 1 0 5.681281 0.753239 0.341951 26 1 0 4.938190 -1.618286 0.230633 27 1 0 2.538890 -2.150720 -0.154071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0330059 0.2686731 0.2410602 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9556677457 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9352715816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.60D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000008 -0.000003 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14375163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2183. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2170 2009. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2183. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2179 2054. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -615.944159356 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119606 0.000126419 -0.000106144 2 6 0.000593196 0.000223366 -0.000209131 3 6 -0.000598130 -0.000107682 0.000385846 4 6 -0.000781711 0.000747925 -0.000472485 5 6 0.000664314 -0.000645335 0.000064325 6 6 0.000041694 -0.000885468 0.000244690 7 6 -0.000551817 -0.002777183 -0.001311091 8 6 0.001162137 0.002894599 0.000132545 9 6 -0.000484753 0.000675925 -0.000404267 10 6 -0.000293408 0.000837448 0.000240055 11 6 0.000027747 -0.000098195 -0.000176608 12 6 -0.000155929 -0.000140679 -0.000634068 13 6 0.000023763 -0.000000270 0.000719697 14 6 0.000893405 -0.000725190 0.000253876 15 8 0.000230528 0.000042588 -0.000440957 16 1 -0.000123356 -0.000062211 -0.000032824 17 1 0.000006224 -0.000037074 -0.000014585 18 1 -0.000134413 -0.000118393 -0.000076805 19 1 0.000126842 0.000007740 0.000123541 20 1 -0.000012469 -0.000105525 0.000053424 21 1 -0.000634585 0.000316842 0.000642691 22 1 -0.000130516 -0.000460707 0.000827839 23 1 -0.000044649 0.000094476 0.000056580 24 1 0.000093005 0.000056459 0.000091543 25 1 0.000005468 0.000039211 -0.000007333 26 1 0.000130524 0.000117670 0.000084328 27 1 -0.000172717 -0.000016756 -0.000034679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002894599 RMS 0.000608332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003675483 RMS 0.000444701 Search for a local minimum. Step number 3 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.86D-04 DEPred=-5.62D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8219D-01 Trust test= 1.58D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00085 0.00684 0.01491 0.01506 0.02036 Eigenvalues --- 0.02047 0.02070 0.02070 0.02081 0.02096 Eigenvalues --- 0.02118 0.02125 0.02155 0.02156 0.02162 Eigenvalues --- 0.02162 0.02179 0.02180 0.02197 0.02197 Eigenvalues --- 0.02428 0.02627 0.03622 0.14497 0.14897 Eigenvalues --- 0.15973 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16197 Eigenvalues --- 0.16342 0.19233 0.21360 0.22000 0.22000 Eigenvalues --- 0.22005 0.22141 0.23480 0.23528 0.24995 Eigenvalues --- 0.25498 0.31389 0.31733 0.32736 0.34225 Eigenvalues --- 0.34956 0.35006 0.35055 0.35083 0.35180 Eigenvalues --- 0.35181 0.35183 0.35193 0.35194 0.35199 Eigenvalues --- 0.35232 0.38763 0.40204 0.41626 0.41674 Eigenvalues --- 0.41768 0.44899 0.45095 0.45902 0.46064 Eigenvalues --- 0.46136 0.46400 0.46654 0.46852 0.54256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.39128514D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.56448 -3.56448 Iteration 1 RMS(Cart)= 0.22885387 RMS(Int)= 0.18762598 Iteration 2 RMS(Cart)= 0.22565355 RMS(Int)= 0.12883738 Iteration 3 RMS(Cart)= 0.22660583 RMS(Int)= 0.07073611 Iteration 4 RMS(Cart)= 0.22672810 RMS(Int)= 0.01732398 Iteration 5 RMS(Cart)= 0.04753885 RMS(Int)= 0.00065710 Iteration 6 RMS(Cart)= 0.00110741 RMS(Int)= 0.00041322 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00041322 Iteration 1 RMS(Cart)= 0.22815783 RMS(Int)= 0.17314284 Iteration 2 RMS(Cart)= 0.22564213 RMS(Int)= 0.11442587 Iteration 3 RMS(Cart)= 0.22659222 RMS(Int)= 0.05657468 Iteration 4 RMS(Cart)= 0.21375190 RMS(Int)= 0.01205953 Iteration 5 RMS(Cart)= 0.02002831 RMS(Int)= 0.00039254 Iteration 6 RMS(Cart)= 0.00013798 RMS(Int)= 0.00038525 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038525 ITry= 2 IFail=0 DXMaxC= 3.01D+00 DCOld= 3.17D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22747155 RMS(Int)= 0.15866824 Iteration 2 RMS(Cart)= 0.22562997 RMS(Int)= 0.10004154 Iteration 3 RMS(Cart)= 0.22657831 RMS(Int)= 0.04264536 Iteration 4 RMS(Cart)= 0.15866098 RMS(Int)= 0.00661628 Iteration 5 RMS(Cart)= 0.01111284 RMS(Int)= 0.00035916 Iteration 6 RMS(Cart)= 0.00004470 RMS(Int)= 0.00035844 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035844 ITry= 3 IFail=0 DXMaxC= 2.85D+00 DCOld= 3.01D+00 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64202 -0.00019 0.00166 0.00397 0.00477 2.64679 R2 2.63697 -0.00011 0.00332 -0.00271 0.00115 2.63812 R3 2.05218 0.00007 0.00086 0.00010 0.00094 2.05311 R4 2.64090 -0.00067 0.00108 -0.00077 0.00040 2.64130 R5 2.05210 0.00001 -0.00241 -0.00082 -0.00307 2.04903 R6 2.63834 0.00023 0.00458 0.00157 0.00584 2.64418 R7 2.05216 0.00012 0.00059 0.00070 0.00115 2.05330 R8 2.64163 0.00047 -0.00898 -0.00251 -0.01092 2.63071 R9 2.05071 0.00000 -0.00876 -0.00418 -0.01210 2.03860 R10 2.64578 0.00035 -0.00077 -0.00141 -0.00183 2.64394 R11 2.82569 0.00042 0.01064 -0.00387 0.00754 2.83323 R12 2.05416 0.00003 -0.00401 -0.00088 -0.00471 2.04945 R13 2.78101 0.00368 -0.04730 0.00063 -0.04565 2.73536 R14 2.71858 0.00014 0.01801 0.00448 0.02103 2.73960 R15 2.06447 -0.00028 0.01231 0.00356 0.01516 2.07963 R16 2.82569 0.00042 0.01063 -0.00384 0.00755 2.83324 R17 2.71859 0.00014 0.01802 0.00449 0.02103 2.73962 R18 2.06447 -0.00028 0.01231 0.00356 0.01516 2.07963 R19 2.64577 0.00036 -0.00079 -0.00141 -0.00185 2.64392 R20 2.64164 0.00047 -0.00899 -0.00251 -0.01094 2.63070 R21 2.63698 -0.00011 0.00332 -0.00270 0.00116 2.63814 R22 2.05416 0.00003 -0.00401 -0.00089 -0.00472 2.04944 R23 2.64202 -0.00019 0.00166 0.00397 0.00477 2.64679 R24 2.05218 0.00007 0.00085 0.00010 0.00093 2.05311 R25 2.64091 -0.00067 0.00108 -0.00077 0.00040 2.64131 R26 2.05210 0.00001 -0.00241 -0.00083 -0.00307 2.04903 R27 2.63833 0.00023 0.00457 0.00157 0.00583 2.64416 R28 2.05216 0.00012 0.00059 0.00070 0.00115 2.05331 R29 2.05071 0.00000 -0.00875 -0.00418 -0.01210 2.03862 A1 2.09568 0.00008 0.00056 0.00140 0.00159 2.09727 A2 2.09712 -0.00017 -0.00766 -0.00302 -0.01005 2.08708 A3 2.09036 0.00008 0.00714 0.00164 0.00847 2.09883 A4 2.09010 0.00023 0.00033 0.00262 0.00228 2.09238 A5 2.09601 -0.00010 -0.00159 -0.00157 -0.00277 2.09324 A6 2.09707 -0.00013 0.00126 -0.00105 0.00050 2.09757 A7 2.09725 -0.00003 0.00692 0.00087 0.00754 2.10478 A8 2.09626 -0.00013 -0.01134 -0.00443 -0.01485 2.08141 A9 2.08968 0.00016 0.00442 0.00357 0.00731 2.09699 A10 2.09773 0.00005 -0.01830 -0.01095 -0.02702 2.07071 A11 2.10538 0.00015 0.03051 0.01898 0.04563 2.15102 A12 2.07998 -0.00019 -0.01234 -0.00801 -0.01879 2.06119 A13 2.08687 -0.00032 0.02382 0.01694 0.03745 2.12432 A14 2.10207 0.00060 -0.01869 -0.00228 -0.02060 2.08148 A15 2.09407 -0.00028 -0.00539 -0.01454 -0.01711 2.07695 A16 2.09874 0.00000 -0.01331 -0.01088 -0.02196 2.07677 A17 2.09689 -0.00006 0.01916 0.01013 0.02723 2.12412 A18 2.08755 0.00007 -0.00588 0.00077 -0.00530 2.08225 A19 2.12333 0.00084 0.03753 0.02951 0.06066 2.18399 A20 2.03955 0.00072 0.02046 0.01517 0.03069 2.07025 A21 2.02614 -0.00058 -0.00970 -0.00988 -0.01760 2.00854 A22 2.03904 -0.00024 -0.01907 -0.01505 -0.03135 2.00769 A23 1.97894 0.00012 -0.03837 -0.01743 -0.05229 1.92666 A24 2.12335 0.00084 0.03748 0.02947 0.06058 2.18392 A25 2.03904 -0.00024 -0.01902 -0.01505 -0.03130 2.00774 A26 2.03954 0.00071 0.02036 0.01513 0.03056 2.07011 A27 2.02615 -0.00058 -0.00964 -0.00983 -0.01751 2.00864 A28 1.97892 0.00012 -0.03839 -0.01743 -0.05230 1.92662 A29 2.09409 -0.00028 -0.00540 -0.01453 -0.01712 2.07697 A30 2.10205 0.00060 -0.01870 -0.00229 -0.02061 2.08143 A31 2.08687 -0.00032 0.02384 0.01694 0.03747 2.12434 A32 2.09874 0.00000 -0.01332 -0.01088 -0.02198 2.07676 A33 2.08755 0.00007 -0.00587 0.00077 -0.00529 2.08225 A34 2.09689 -0.00006 0.01917 0.01013 0.02723 2.12413 A35 2.09568 0.00008 0.00056 0.00140 0.00158 2.09726 A36 2.09036 0.00008 0.00714 0.00164 0.00848 2.09884 A37 2.09713 -0.00017 -0.00767 -0.00302 -0.01005 2.08707 A38 2.09010 0.00023 0.00033 0.00262 0.00228 2.09238 A39 2.09601 -0.00010 -0.00159 -0.00157 -0.00277 2.09324 A40 2.09707 -0.00013 0.00126 -0.00105 0.00050 2.09756 A41 2.09724 -0.00003 0.00692 0.00087 0.00754 2.10478 A42 2.09626 -0.00013 -0.01134 -0.00443 -0.01485 2.08141 A43 2.08968 0.00016 0.00442 0.00357 0.00731 2.09700 A44 2.09774 0.00004 -0.01831 -0.01095 -0.02703 2.07070 A45 2.08000 -0.00019 -0.01232 -0.00800 -0.01876 2.06123 A46 2.10536 0.00015 0.03050 0.01897 0.04561 2.15098 D1 -0.00136 -0.00002 -0.01121 -0.00574 -0.01590 -0.01726 D2 -3.13889 -0.00004 -0.01089 -0.00744 -0.01691 3.12739 D3 3.13448 0.00002 -0.00504 -0.00153 -0.00637 3.12811 D4 -0.00305 -0.00001 -0.00472 -0.00323 -0.00737 -0.01042 D5 -0.00042 0.00002 0.01325 0.00281 0.01551 0.01510 D6 3.13697 0.00005 0.00433 0.00644 0.00951 -3.13671 D7 -3.13627 -0.00002 0.00717 -0.00136 0.00598 -3.13030 D8 0.00111 0.00001 -0.00175 0.00226 -0.00003 0.00108 D9 0.00224 0.00001 0.00199 0.00283 0.00416 0.00640 D10 -3.13762 -0.00003 0.00347 -0.00318 0.00094 -3.13668 D11 3.13976 0.00003 0.00166 0.00453 0.00516 -3.13826 D12 -0.00010 -0.00001 0.00314 -0.00148 0.00194 0.00184 D13 -0.00134 0.00001 0.00532 0.00304 0.00768 0.00633 D14 -3.12849 -0.00003 0.01721 0.00177 0.01885 -3.10965 D15 3.13852 0.00004 0.00384 0.00902 0.01090 -3.13376 D16 0.01137 0.00001 0.01572 0.00775 0.02207 0.03345 D17 -0.00043 -0.00001 -0.00337 -0.00596 -0.00806 -0.00850 D18 3.12105 0.00003 -0.02050 0.00072 -0.02005 3.10100 D19 3.12693 0.00003 -0.01481 -0.00449 -0.01811 3.10881 D20 -0.03478 0.00006 -0.03194 0.00219 -0.03010 -0.06487 D21 0.00131 0.00000 -0.00592 0.00304 -0.00348 -0.00217 D22 -3.13610 -0.00004 0.00293 -0.00058 0.00230 -3.13380 D23 -3.12027 -0.00005 0.01125 -0.00375 0.00852 -3.11175 D24 0.02551 -0.00008 0.02010 -0.00737 0.01430 0.03981 D25 1.71560 -0.00083 -0.31581 -0.49344 -0.71003 1.00558 D26 0.51447 -0.00050 -0.35350 -0.51051 -0.76297 -0.24850 D27 -1.89438 -0.00087 -0.30149 -0.48744 -0.69131 -2.58569 D28 -1.44618 -0.00080 -0.33275 -0.48637 -0.72105 -2.16723 D29 -2.64732 -0.00047 -0.37044 -0.50344 -0.77399 2.86188 D30 1.22702 -0.00084 -0.31843 -0.48037 -0.70233 0.52469 D31 2.63492 -0.00031 -0.03022 -0.01215 -0.04091 2.59402 D32 -0.03508 -0.00018 -0.04736 -0.01965 -0.06325 -0.09833 D33 -0.03502 -0.00018 -0.04721 -0.01962 -0.06308 -0.09809 D34 -2.70502 -0.00005 -0.06435 -0.02712 -0.08542 -2.79044 D35 -1.44494 -0.00080 -0.33220 -0.48566 -0.71994 -2.16488 D36 1.71688 -0.00083 -0.31541 -0.49260 -0.70896 1.00791 D37 -2.64606 -0.00047 -0.36983 -0.50269 -0.77278 2.86435 D38 0.51576 -0.00050 -0.35304 -0.50963 -0.76180 -0.24604 D39 1.22832 -0.00084 -0.31773 -0.47964 -0.70105 0.52727 D40 -1.89305 -0.00087 -0.30094 -0.48658 -0.69008 -2.58312 D41 -3.12021 -0.00005 0.01115 -0.00362 0.00852 -3.11169 D42 0.02557 -0.00008 0.02002 -0.00723 0.01433 0.03990 D43 0.00134 0.00000 -0.00587 0.00304 -0.00344 -0.00210 D44 -3.13607 -0.00004 0.00300 -0.00057 0.00238 -3.13369 D45 3.12101 0.00002 -0.02036 0.00059 -0.02001 3.10100 D46 -0.03483 0.00006 -0.03183 0.00207 -0.03007 -0.06490 D47 -0.00044 -0.00001 -0.00339 -0.00596 -0.00807 -0.00852 D48 3.12691 0.00003 -0.01485 -0.00448 -0.01814 3.10877 D49 -0.00044 0.00002 0.01319 0.00281 0.01545 0.01501 D50 -3.13628 -0.00002 0.00716 -0.00134 0.00598 -3.13030 D51 3.13695 0.00005 0.00425 0.00642 0.00940 -3.13684 D52 0.00110 0.00001 -0.00178 0.00226 -0.00006 0.00104 D53 -0.00135 -0.00002 -0.01117 -0.00573 -0.01586 -0.01721 D54 -3.13887 -0.00004 -0.01085 -0.00742 -0.01685 3.12746 D55 3.13447 0.00002 -0.00505 -0.00154 -0.00640 3.12807 D56 -0.00305 -0.00001 -0.00473 -0.00323 -0.00739 -0.01044 D57 0.00225 0.00001 0.00198 0.00282 0.00415 0.00640 D58 -3.13761 -0.00003 0.00349 -0.00318 0.00097 -3.13664 D59 3.13976 0.00003 0.00166 0.00450 0.00514 -3.13828 D60 -0.00009 -0.00001 0.00316 -0.00149 0.00196 0.00187 D61 -0.00135 0.00001 0.00531 0.00304 0.00767 0.00632 D62 -3.12849 -0.00003 0.01722 0.00177 0.01885 -3.10964 D63 3.13851 0.00004 0.00380 0.00900 0.01086 -3.13382 D64 0.01137 0.00001 0.01571 0.00773 0.02204 0.03341 Item Value Threshold Converged? Maximum Force 0.003675 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 2.848552 0.001800 NO RMS Displacement 0.802637 0.001200 NO Predicted change in Energy=-3.455541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298777 -7.195491 0.684606 2 6 0 2.620247 -6.766927 -0.463290 3 6 0 3.143719 -5.724460 -1.233254 4 6 0 4.346557 -5.107225 -0.872601 5 6 0 5.013543 -5.557902 0.263178 6 6 0 4.506512 -6.598004 1.049706 7 6 0 6.329581 -4.942099 0.632879 8 6 0 6.548923 -3.533542 0.884051 9 6 0 7.560025 -2.974833 1.839759 10 6 0 7.130502 -2.112004 2.853918 11 6 0 8.076812 -1.563392 3.721361 12 6 0 9.435646 -1.862680 3.560930 13 6 0 9.842387 -2.729129 2.542375 14 6 0 8.904118 -3.296837 1.673350 15 8 0 7.017111 -4.129861 -0.351653 16 1 0 2.880979 -7.997748 1.286458 17 1 0 1.689173 -7.242552 -0.750683 18 1 0 2.606535 -5.397085 -2.119185 19 1 0 4.774363 -4.281118 -1.418772 20 1 0 5.054900 -6.913167 1.930687 21 1 0 7.037830 -5.620039 1.132745 22 1 0 5.680448 -2.885493 0.692039 23 1 0 6.072760 -1.893752 2.952549 24 1 0 7.764874 -0.899249 4.522611 25 1 0 10.168782 -1.424107 4.228664 26 1 0 10.898644 -2.957883 2.430076 27 1 0 9.167004 -3.992282 0.891664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400620 0.000000 3 C 2.422016 1.397714 0.000000 4 C 2.807774 2.429464 1.399239 0.000000 5 C 2.408261 2.778015 2.400685 1.392112 0.000000 6 C 1.396034 2.423982 2.798605 2.437883 1.399114 7 C 3.777065 4.276768 3.774156 2.495219 1.499282 8 C 4.900316 5.263516 4.569301 3.226874 2.615513 9 C 6.107910 6.639686 6.042153 4.714909 3.955050 10 C 6.725316 7.281111 6.756423 5.532508 4.802880 11 C 7.985740 8.623352 8.136221 6.897684 6.107271 12 C 8.623994 9.311050 8.802607 7.488798 6.639641 13 C 8.137476 8.803246 8.252244 6.893587 6.042717 14 C 6.899055 7.489579 6.893757 5.525462 4.715673 15 O 4.929293 5.128255 4.280552 2.891104 2.536061 16 H 1.086461 2.155115 3.403795 3.894173 3.398202 17 H 2.157104 1.084302 2.157123 3.411184 3.862305 18 H 3.402162 2.149103 1.086561 2.160016 3.390458 19 H 3.885244 3.425260 2.185555 1.078783 2.125169 20 H 2.171726 3.417609 3.882803 3.409047 2.149195 21 H 4.082082 4.835051 4.557735 3.395194 2.204029 22 H 4.924276 5.075938 4.266319 3.027120 2.787553 23 H 6.398983 6.880090 6.385495 5.285637 4.666974 24 H 8.620845 9.260456 8.818600 7.648547 6.885901 25 H 9.647082 10.370176 9.883172 8.572431 7.706480 26 H 8.874794 9.560975 9.011814 7.645730 6.788958 27 H 6.688760 7.238410 6.617830 5.252850 4.483012 6 7 8 9 10 6 C 0.000000 7 C 2.497868 0.000000 8 C 3.686436 1.447491 0.000000 9 C 4.803696 2.615471 1.499287 0.000000 10 C 5.501336 3.685638 2.497875 1.399100 0.000000 11 C 6.725482 4.899714 3.777071 2.408248 1.396043 12 C 7.281889 5.263454 4.276755 2.777997 2.423988 13 C 6.757797 4.569816 3.774126 2.400670 2.798610 14 C 5.534038 3.227647 2.495188 1.392108 2.437884 15 O 3.789280 1.449735 1.449746 2.535968 3.789497 16 H 2.158169 4.653709 5.791794 6.886892 7.426800 17 H 3.405032 5.360943 6.328213 7.706538 8.302032 18 H 3.885098 4.652090 5.294775 6.788049 7.482633 19 H 3.396040 2.657983 3.001821 4.481554 5.339694 20 H 1.084521 2.682205 3.840496 4.668446 5.311463 21 H 2.714937 1.100493 2.157393 2.787413 3.908622 22 H 3.910088 2.157429 1.100493 2.204099 2.715633 23 H 5.310737 3.839172 2.682224 2.149184 1.084518 24 H 7.426561 5.790917 4.653725 3.398192 2.158180 25 H 8.302788 6.328144 5.360927 3.862283 3.405037 26 H 7.484334 5.295599 4.652059 3.390448 3.885105 27 H 5.341811 3.003347 2.657979 2.125199 3.396060 11 12 13 14 15 11 C 0.000000 12 C 1.400622 0.000000 13 C 2.422026 1.397722 0.000000 14 C 2.807778 2.429463 1.399231 0.000000 15 O 4.929420 5.128131 4.280144 2.890564 0.000000 16 H 8.621274 9.261530 8.820253 7.650258 5.895044 17 H 9.646449 10.370192 9.883831 8.573216 6.183445 18 H 8.873168 9.559942 9.011419 7.645516 4.917642 19 H 6.686791 7.236977 6.616965 5.252133 2.488281 20 H 6.399887 6.881573 6.387516 5.287773 4.099529 21 H 4.923089 5.075761 4.267312 3.028622 2.103449 22 H 4.082561 4.835100 4.557403 3.394734 2.103429 23 H 2.171735 3.417615 3.882806 3.409044 4.099967 24 H 1.086459 2.155112 3.403800 3.894175 5.895291 25 H 2.157104 1.084299 2.157125 3.411177 6.183320 26 H 3.402169 2.149107 1.086562 2.160014 4.917098 27 H 3.885256 3.425253 2.185531 1.078789 2.487329 16 17 18 19 20 16 H 0.000000 17 H 2.478037 0.000000 18 H 4.293853 2.473883 0.000000 19 H 4.971570 4.328375 2.536816 0.000000 20 H 2.513420 4.315827 4.969353 4.269106 0.000000 21 H 4.791298 5.898134 5.501012 3.664183 2.498180 22 H 5.858797 6.082408 4.864156 2.687803 4.260013 23 H 7.086754 7.844707 7.071813 5.147213 5.222524 24 H 9.204010 10.244963 9.536899 7.461919 7.087259 25 H 10.246043 11.425934 10.642713 8.315998 7.846162 26 H 9.538923 10.643776 9.767525 7.353326 7.074107 27 H 7.464163 8.317422 7.353804 4.971603 5.149809 21 22 23 24 25 21 H 0.000000 22 H 3.084549 0.000000 23 H 4.257729 2.499473 0.000000 24 H 5.857102 4.792002 2.513440 0.000000 25 H 6.082222 5.898179 4.315835 2.478035 0.000000 26 H 4.865802 5.500507 4.969356 4.293855 2.473881 27 H 2.690928 3.663455 4.269124 4.971580 4.328355 26 27 26 H 0.000000 27 H 2.536784 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.914365 1.232085 0.790416 2 6 0 -4.653402 0.492570 -0.141613 3 6 0 -4.031185 -0.518499 -0.879306 4 6 0 -2.674863 -0.805996 -0.690615 5 6 0 -1.961475 -0.069977 0.251366 6 6 0 -2.563543 0.947968 0.998909 7 6 0 -0.520992 -0.401401 0.502391 8 6 0 0.521038 -0.401676 -0.502300 9 6 0 1.961494 -0.070040 -0.251369 10 6 0 2.562790 0.949422 -0.997439 11 6 0 3.913608 1.233708 -0.789097 12 6 0 4.653347 0.492938 0.141381 13 6 0 4.031856 -0.519623 0.877653 14 6 0 2.675578 -0.807358 0.689061 15 8 0 0.000107 -1.657699 0.000490 16 1 0 -4.399946 2.025277 1.352070 17 1 0 -5.705601 0.707656 -0.291040 18 1 0 -4.613106 -1.082746 -1.602914 19 1 0 -2.145195 -1.556632 -1.256097 20 1 0 -1.968963 1.501637 1.717318 21 1 0 -0.174763 -0.226807 1.532307 22 1 0 0.174830 -0.227932 -1.532367 23 1 0 1.967639 1.504118 -1.714578 24 1 0 4.398619 2.028056 -1.349604 25 1 0 5.705513 0.708214 0.290731 26 1 0 4.614314 -1.084811 1.600095 27 1 0 2.146489 -1.559164 1.253542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9832104 0.2565185 0.2495058 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.9636412712 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 860.9430806943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.80D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000293 0.006561 -0.000013 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13559628. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2107 405. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1568 607. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.946141414 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0096 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001107681 -0.000869093 0.000580900 2 6 0.003910590 0.001224391 0.002405996 3 6 -0.000617864 0.002725909 -0.002881743 4 6 -0.010496131 -0.006653218 0.004502104 5 6 0.015414359 0.005048901 0.004150652 6 6 -0.004737004 0.001865713 -0.005472681 7 6 0.010205153 -0.027228325 -0.001832650 8 6 -0.006519480 0.027893731 -0.005223074 9 6 -0.011867973 -0.004397506 -0.010960450 10 6 0.007334977 -0.001358469 0.000493338 11 6 0.000093272 0.000669448 0.001356543 12 6 -0.004112041 -0.001268963 -0.002019365 13 6 0.002917291 -0.002278165 -0.001517831 14 6 0.001879122 0.005017965 0.012073998 15 8 -0.003605375 -0.000663751 0.006895396 16 1 0.000771189 -0.000068904 0.000176974 17 1 -0.000801225 -0.000222455 -0.000419116 18 1 0.000549429 0.000678454 -0.000091928 19 1 0.000352981 0.001222096 -0.005917137 20 1 -0.000325703 -0.002166225 0.000801557 21 1 -0.006760660 0.001425248 0.000657101 22 1 0.003473342 -0.002039259 0.005659681 23 1 -0.000639252 0.001987292 0.001046909 24 1 -0.000595935 0.000103268 -0.000515634 25 1 0.000786989 0.000222065 0.000450930 26 1 -0.000188390 -0.000608622 -0.000603857 27 1 0.004686018 -0.000261529 -0.003796614 ------------------------------------------------------------------- Cartesian Forces: Max 0.027893731 RMS 0.006132450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020156904 RMS 0.002962535 Search for a local minimum. Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.98D-03 DEPred=-3.46D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 2.53D+00 DXNew= 1.4270D+00 7.5914D+00 Trust test= 5.74D-01 RLast= 2.53D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00684 0.01511 0.01537 0.02035 Eigenvalues --- 0.02057 0.02071 0.02077 0.02083 0.02114 Eigenvalues --- 0.02119 0.02139 0.02155 0.02156 0.02162 Eigenvalues --- 0.02162 0.02179 0.02182 0.02197 0.02197 Eigenvalues --- 0.02529 0.02630 0.03585 0.13905 0.15004 Eigenvalues --- 0.15774 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16045 Eigenvalues --- 0.16275 0.19279 0.21453 0.21999 0.22000 Eigenvalues --- 0.22010 0.22168 0.23494 0.24268 0.24988 Eigenvalues --- 0.25501 0.31676 0.31733 0.32729 0.34237 Eigenvalues --- 0.34956 0.35040 0.35055 0.35086 0.35180 Eigenvalues --- 0.35182 0.35183 0.35193 0.35194 0.35201 Eigenvalues --- 0.35232 0.38966 0.40400 0.41560 0.41744 Eigenvalues --- 0.41825 0.44878 0.45082 0.46015 0.46064 Eigenvalues --- 0.46141 0.46409 0.46852 0.46894 0.61355 RFO step: Lambda=-1.65775680D-03 EMin= 1.29243434D-03 Quartic linear search produced a step of -0.28682. Iteration 1 RMS(Cart)= 0.15614213 RMS(Int)= 0.00678796 Iteration 2 RMS(Cart)= 0.01232511 RMS(Int)= 0.00007460 Iteration 3 RMS(Cart)= 0.00006604 RMS(Int)= 0.00006907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64679 -0.00181 -0.00137 -0.00174 -0.00312 2.64367 R2 2.63812 -0.00098 -0.00033 0.00064 0.00030 2.63843 R3 2.05311 -0.00015 -0.00027 -0.00005 -0.00032 2.05279 R4 2.64130 -0.00115 -0.00011 0.00020 0.00008 2.64138 R5 2.04903 0.00090 0.00088 0.00049 0.00137 2.05041 R6 2.64418 -0.00284 -0.00167 -0.00221 -0.00388 2.64030 R7 2.05330 0.00001 -0.00033 -0.00008 -0.00041 2.05289 R8 2.63071 0.00683 0.00313 0.00466 0.00780 2.63851 R9 2.03860 0.00407 0.00347 0.00347 0.00694 2.04554 R10 2.64394 0.00105 0.00053 0.00061 0.00115 2.64509 R11 2.83323 -0.00317 -0.00216 -0.00207 -0.00424 2.82900 R12 2.04945 0.00112 0.00135 0.00012 0.00147 2.05092 R13 2.73536 0.02016 0.01309 0.01535 0.02827 2.76363 R14 2.73960 -0.00246 -0.00603 0.00103 -0.00491 2.73469 R15 2.07963 -0.00493 -0.00435 -0.00253 -0.00688 2.07275 R16 2.83324 -0.00316 -0.00217 -0.00206 -0.00423 2.82901 R17 2.73962 -0.00246 -0.00603 0.00100 -0.00494 2.73468 R18 2.07963 -0.00493 -0.00435 -0.00253 -0.00687 2.07276 R19 2.64392 0.00106 0.00053 0.00062 0.00116 2.64508 R20 2.63070 0.00682 0.00314 0.00465 0.00779 2.63850 R21 2.63814 -0.00099 -0.00033 0.00063 0.00029 2.63843 R22 2.04944 0.00112 0.00135 0.00012 0.00147 2.05092 R23 2.64679 -0.00181 -0.00137 -0.00173 -0.00312 2.64368 R24 2.05311 -0.00015 -0.00027 -0.00005 -0.00032 2.05279 R25 2.64131 -0.00116 -0.00012 0.00019 0.00007 2.64138 R26 2.04903 0.00090 0.00088 0.00050 0.00138 2.05041 R27 2.64416 -0.00283 -0.00167 -0.00219 -0.00386 2.64030 R28 2.05331 0.00001 -0.00033 -0.00008 -0.00041 2.05289 R29 2.03862 0.00406 0.00347 0.00345 0.00692 2.04554 A1 2.09727 0.00009 -0.00045 -0.00074 -0.00119 2.09608 A2 2.08708 0.00068 0.00288 0.00067 0.00355 2.09063 A3 2.09883 -0.00077 -0.00243 0.00007 -0.00235 2.09648 A4 2.09238 0.00093 -0.00065 0.00069 0.00003 2.09241 A5 2.09324 -0.00021 0.00080 -0.00009 0.00070 2.09394 A6 2.09757 -0.00072 -0.00014 -0.00059 -0.00073 2.09684 A7 2.10478 -0.00154 -0.00216 -0.00158 -0.00373 2.10106 A8 2.08141 0.00166 0.00426 0.00174 0.00599 2.08740 A9 2.09699 -0.00012 -0.00210 -0.00017 -0.00227 2.09472 A10 2.07071 0.00455 0.00775 0.00493 0.01267 2.08338 A11 2.15102 -0.00586 -0.01309 -0.00818 -0.02133 2.12969 A12 2.06119 0.00133 0.00539 0.00358 0.00891 2.07010 A13 2.12432 -0.00750 -0.01074 -0.00736 -0.01814 2.10618 A14 2.08148 0.00545 0.00591 0.00297 0.00879 2.09027 A15 2.07695 0.00208 0.00491 0.00493 0.00975 2.08670 A16 2.07677 0.00348 0.00630 0.00412 0.01045 2.08722 A17 2.12412 -0.00366 -0.00781 -0.00362 -0.01143 2.11269 A18 2.08225 0.00018 0.00152 -0.00053 0.00099 2.08323 A19 2.18399 -0.00334 -0.01740 -0.00271 -0.02008 2.16391 A20 2.07025 0.00078 -0.00880 -0.00066 -0.00922 2.06102 A21 2.00854 -0.00039 0.00505 -0.00014 0.00482 2.01336 A22 2.00769 0.00362 0.00899 -0.00177 0.00721 2.01489 A23 1.92666 0.00342 0.01500 0.01120 0.02615 1.95280 A24 2.18392 -0.00334 -0.01737 -0.00273 -0.02007 2.16386 A25 2.00774 0.00362 0.00898 -0.00178 0.00719 2.01493 A26 2.07011 0.00080 -0.00877 -0.00059 -0.00911 2.06099 A27 2.00864 -0.00040 0.00502 -0.00017 0.00477 2.01340 A28 1.92662 0.00341 0.01500 0.01120 0.02616 1.95277 A29 2.07697 0.00206 0.00491 0.00489 0.00971 2.08668 A30 2.08143 0.00547 0.00591 0.00301 0.00884 2.09027 A31 2.12434 -0.00751 -0.01075 -0.00736 -0.01814 2.10620 A32 2.07676 0.00348 0.00630 0.00413 0.01045 2.08721 A33 2.08225 0.00018 0.00152 -0.00053 0.00098 2.08324 A34 2.12413 -0.00366 -0.00781 -0.00362 -0.01144 2.11269 A35 2.09726 0.00009 -0.00045 -0.00074 -0.00119 2.09608 A36 2.09884 -0.00077 -0.00243 0.00007 -0.00236 2.09648 A37 2.08707 0.00068 0.00288 0.00067 0.00355 2.09062 A38 2.09238 0.00093 -0.00065 0.00068 0.00002 2.09240 A39 2.09324 -0.00021 0.00080 -0.00009 0.00070 2.09394 A40 2.09756 -0.00072 -0.00014 -0.00058 -0.00073 2.09684 A41 2.10478 -0.00154 -0.00216 -0.00157 -0.00372 2.10106 A42 2.08141 0.00166 0.00426 0.00174 0.00599 2.08739 A43 2.09700 -0.00012 -0.00210 -0.00017 -0.00228 2.09472 A44 2.07070 0.00455 0.00775 0.00492 0.01267 2.08337 A45 2.06123 0.00132 0.00538 0.00354 0.00886 2.07009 A46 2.15098 -0.00585 -0.01308 -0.00813 -0.02128 2.12970 D1 -0.01726 0.00031 0.00456 0.00368 0.00827 -0.00899 D2 3.12739 0.00003 0.00485 -0.00155 0.00330 3.13069 D3 3.12811 0.00034 0.00183 0.00451 0.00639 3.13449 D4 -0.01042 0.00006 0.00212 -0.00073 0.00142 -0.00901 D5 0.01510 -0.00014 -0.00445 0.00008 -0.00433 0.01077 D6 -3.13671 0.00000 -0.00273 -0.00195 -0.00462 -3.14133 D7 -3.13030 -0.00016 -0.00171 -0.00075 -0.00243 -3.13273 D8 0.00108 -0.00003 0.00001 -0.00278 -0.00272 -0.00164 D9 0.00640 -0.00015 -0.00119 -0.00280 -0.00399 0.00241 D10 -3.13668 -0.00040 -0.00027 -0.00634 -0.00662 3.13988 D11 -3.13826 0.00014 -0.00148 0.00245 0.00099 -3.13727 D12 0.00184 -0.00011 -0.00056 -0.00109 -0.00164 0.00020 D13 0.00633 -0.00016 -0.00220 -0.00177 -0.00403 0.00231 D14 -3.10965 -0.00106 -0.00541 -0.01746 -0.02279 -3.13244 D15 -3.13376 0.00009 -0.00313 0.00180 -0.00139 -3.13515 D16 0.03345 -0.00081 -0.00633 -0.01389 -0.02016 0.01329 D17 -0.00850 0.00035 0.00231 0.00567 0.00801 -0.00049 D18 3.10100 0.00121 0.00575 0.02556 0.03123 3.13223 D19 3.10881 0.00110 0.00520 0.02036 0.02568 3.13449 D20 -0.06487 0.00196 0.00863 0.04026 0.04890 -0.01597 D21 -0.00217 -0.00021 0.00100 -0.00485 -0.00387 -0.00604 D22 -3.13380 -0.00032 -0.00066 -0.00285 -0.00351 -3.13731 D23 -3.11175 -0.00113 -0.00244 -0.02466 -0.02703 -3.13878 D24 0.03981 -0.00124 -0.00410 -0.02266 -0.02667 0.01314 D25 1.00558 -0.00300 0.20365 -0.08301 0.12044 1.12602 D26 -0.24850 0.00376 0.21883 -0.07786 0.14106 -0.10744 D27 -2.58569 -0.00228 0.19828 -0.09524 0.10291 -2.48278 D28 -2.16723 -0.00234 0.20681 -0.06389 0.14288 -2.02435 D29 2.86188 0.00442 0.22200 -0.05874 0.16351 3.02538 D30 0.52469 -0.00163 0.20144 -0.07612 0.12535 0.65004 D31 2.59402 0.00071 0.01173 0.00286 0.01474 2.60876 D32 -0.09833 0.00092 0.01814 0.01484 0.03301 -0.06533 D33 -0.09809 0.00090 0.01809 0.01472 0.03283 -0.06526 D34 -2.79044 0.00111 0.02450 0.02670 0.05110 -2.73935 D35 -2.16488 -0.00234 0.20649 -0.06395 0.14250 -2.02237 D36 1.00791 -0.00299 0.20334 -0.08315 0.12000 1.12791 D37 2.86435 0.00441 0.22165 -0.05886 0.16304 3.02738 D38 -0.24604 0.00375 0.21850 -0.07806 0.14053 -0.10551 D39 0.52727 -0.00164 0.20108 -0.07630 0.12480 0.65208 D40 -2.58312 -0.00229 0.19793 -0.09550 0.10230 -2.48082 D41 -3.11169 -0.00113 -0.00244 -0.02472 -0.02709 -3.13879 D42 0.03990 -0.00124 -0.00411 -0.02275 -0.02677 0.01313 D43 -0.00210 -0.00021 0.00099 -0.00484 -0.00387 -0.00597 D44 -3.13369 -0.00032 -0.00068 -0.00286 -0.00354 -3.13723 D45 3.10100 0.00121 0.00574 0.02563 0.03128 3.13228 D46 -0.06490 0.00195 0.00863 0.04028 0.04892 -0.01598 D47 -0.00852 0.00035 0.00232 0.00566 0.00800 -0.00052 D48 3.10877 0.00110 0.00520 0.02031 0.02564 3.13441 D49 0.01501 -0.00014 -0.00443 0.00008 -0.00431 0.01070 D50 -3.13030 -0.00017 -0.00172 -0.00078 -0.00246 -3.13275 D51 -3.13684 0.00000 -0.00270 -0.00192 -0.00457 -3.14140 D52 0.00104 -0.00003 0.00002 -0.00278 -0.00271 -0.00167 D53 -0.01721 0.00031 0.00455 0.00366 0.00824 -0.00897 D54 3.12746 0.00002 0.00483 -0.00158 0.00326 3.13072 D55 3.12807 0.00034 0.00183 0.00452 0.00640 3.13448 D56 -0.01044 0.00006 0.00212 -0.00072 0.00143 -0.00902 D57 0.00640 -0.00014 -0.00119 -0.00278 -0.00396 0.00243 D58 -3.13664 -0.00040 -0.00028 -0.00634 -0.00663 3.13992 D59 -3.13828 0.00014 -0.00147 0.00247 0.00102 -3.13726 D60 0.00187 -0.00011 -0.00056 -0.00109 -0.00164 0.00023 D61 0.00632 -0.00016 -0.00220 -0.00177 -0.00403 0.00229 D62 -3.10964 -0.00106 -0.00541 -0.01742 -0.02276 -3.13240 D63 -3.13382 0.00010 -0.00311 0.00182 -0.00136 -3.13517 D64 0.03341 -0.00081 -0.00632 -0.01383 -0.02009 0.01332 Item Value Threshold Converged? Maximum Force 0.020157 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.526975 0.001800 NO RMS Displacement 0.160087 0.001200 NO Predicted change in Energy=-1.637410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.206614 -7.055501 0.774377 2 6 0 2.601283 -6.733208 -0.444976 3 6 0 3.217138 -5.823661 -1.309369 4 6 0 4.436642 -5.235539 -0.964330 5 6 0 5.036875 -5.566963 0.251961 6 6 0 4.429096 -6.478316 1.123314 7 6 0 6.349419 -4.951240 0.625116 8 6 0 6.542900 -3.521644 0.865063 9 6 0 7.554887 -2.962273 1.815930 10 6 0 7.125073 -2.247247 2.939849 11 6 0 8.068431 -1.722394 3.825271 12 6 0 9.434468 -1.900346 3.581546 13 6 0 9.853805 -2.614077 2.455279 14 6 0 8.916212 -3.149295 1.568377 15 8 0 7.020454 -4.128916 -0.358600 16 1 0 2.723276 -7.757534 1.447846 17 1 0 1.656228 -7.190651 -0.718665 18 1 0 2.743760 -5.577968 -2.255778 19 1 0 4.932625 -4.521859 -1.609598 20 1 0 4.912474 -6.717477 2.065131 21 1 0 7.048229 -5.615647 1.147913 22 1 0 5.662116 -2.891276 0.692014 23 1 0 6.061600 -2.118225 3.113773 24 1 0 7.744272 -1.173122 4.704615 25 1 0 10.166039 -1.482948 4.265554 26 1 0 10.915754 -2.748114 2.269692 27 1 0 9.211080 -3.713419 0.692865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398971 0.000000 3 C 2.420648 1.397757 0.000000 4 C 2.801487 2.425135 1.397186 0.000000 5 C 2.416302 2.788898 2.411449 1.396240 0.000000 6 C 1.396195 2.421859 2.795597 2.429570 1.399720 7 C 3.785157 4.285910 3.783455 2.503174 1.497041 8 C 4.860780 5.250399 4.592182 3.274209 2.612918 9 C 6.061916 6.623431 6.063918 4.756158 3.945985 10 C 6.569848 7.214261 6.791064 5.603586 4.754559 11 C 7.835002 8.557626 8.168229 6.962210 6.061319 12 C 8.558153 9.287725 8.829985 7.534372 6.623370 13 C 8.169260 8.830503 8.277641 6.921809 6.064401 14 C 6.963360 7.535008 6.921929 5.552798 4.756819 15 O 4.939019 5.130191 4.270987 2.875345 2.524945 16 H 1.086291 2.155668 3.403821 3.887759 3.403157 17 H 2.156649 1.085029 2.157320 3.407860 3.873919 18 H 3.402819 2.152646 1.086344 2.156605 3.398125 19 H 3.883528 3.417829 2.174332 1.082455 2.137408 20 H 2.165703 3.412110 3.880763 3.405905 2.150986 21 H 4.119553 4.854026 4.556179 3.380302 2.202418 22 H 4.834982 5.042012 4.310723 3.121031 2.782782 23 H 6.164448 6.777651 6.433149 5.384149 4.597154 24 H 8.404731 9.158776 8.848190 7.718847 6.816302 25 H 9.574720 10.343107 9.910034 8.617402 7.687420 26 H 8.956583 9.611494 9.029804 7.656701 6.824834 27 H 6.872391 7.355489 6.662537 5.278106 4.588465 6 7 8 9 10 6 C 0.000000 7 C 2.503558 0.000000 8 C 3.643731 1.462448 0.000000 9 C 4.755297 2.612887 1.497050 0.000000 10 C 5.335733 3.642967 2.503547 1.399714 0.000000 11 C 6.569941 4.860190 3.785152 2.416295 1.396197 12 C 7.214878 5.250329 4.285912 2.788891 2.421863 13 C 6.792197 4.592662 3.783457 2.411437 2.795595 14 C 5.604880 3.274931 2.503178 1.396233 2.429570 15 O 3.798801 1.447135 1.447131 2.524926 3.798867 16 H 2.156743 4.658442 5.733405 6.817219 7.208686 17 H 3.404277 5.370916 6.312636 7.687491 8.229838 18 H 3.881913 4.657587 5.329314 6.824047 7.568630 19 H 3.398540 2.680600 3.117269 4.587244 5.538787 20 H 1.085298 2.694076 3.783094 4.598478 5.063959 21 H 2.757655 1.096854 2.172605 2.782686 3.816158 22 H 3.817489 2.172628 1.096855 2.202455 2.758220 23 H 5.063338 3.781829 2.694054 2.150982 1.085298 24 H 7.208412 5.732548 4.658434 3.403150 2.156745 25 H 8.230425 6.312561 5.370917 3.873910 3.404280 26 H 7.570028 5.330085 4.657593 3.398115 3.881912 27 H 5.540516 3.118637 2.680599 2.137397 3.398533 11 12 13 14 15 11 C 0.000000 12 C 1.398973 0.000000 13 C 2.420648 1.397760 0.000000 14 C 2.801491 2.425142 1.397187 0.000000 15 O 4.939067 5.130179 4.270893 2.875204 0.000000 16 H 8.405102 9.159662 8.849548 7.720288 5.907271 17 H 9.574212 10.343120 9.910560 8.618032 6.186985 18 H 8.955263 9.610662 9.029476 7.656486 4.897872 19 H 6.870814 7.354379 6.661896 5.277539 2.465447 20 H 6.165144 6.778841 6.434815 5.385963 4.125372 21 H 4.833889 5.041841 4.311598 3.122346 2.116771 22 H 4.119944 4.854067 4.555896 3.379900 2.116748 23 H 2.165706 3.412114 3.880760 3.405902 4.125488 24 H 1.086289 2.155668 3.403821 3.887763 5.907350 25 H 2.156651 1.085028 2.157322 3.407865 6.186975 26 H 3.402819 2.152644 1.086345 2.156608 4.897744 27 H 3.883529 3.417837 2.174339 1.082452 2.465169 16 17 18 19 20 16 H 0.000000 17 H 2.480669 0.000000 18 H 4.297414 2.479151 0.000000 19 H 4.969786 4.318678 2.514765 0.000000 20 H 2.501070 4.310053 4.967098 4.280745 0.000000 21 H 4.835582 5.919326 5.487712 3.643627 2.572308 22 H 5.734853 6.043325 4.942125 2.913482 4.133670 23 H 6.761769 7.734622 7.197914 5.418697 4.855230 24 H 8.897833 10.133454 9.636123 7.680409 6.762087 25 H 10.134329 11.394612 10.695195 8.434514 7.735767 26 H 9.637759 10.696038 9.760607 7.347986 7.199795 27 H 7.682217 8.435599 7.348283 4.925453 5.420838 21 22 23 24 25 21 H 0.000000 22 H 3.090526 0.000000 23 H 4.131587 2.573346 0.000000 24 H 5.733292 4.836155 2.501077 0.000000 25 H 6.043147 5.919366 4.310058 2.480670 0.000000 26 H 4.943570 5.487283 4.967096 4.297412 2.479149 27 H 2.916070 3.642947 4.280732 4.969786 4.318687 26 27 26 H 0.000000 27 H 2.514779 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.860889 1.344235 0.665552 2 6 0 -4.641518 0.516658 -0.148607 3 6 0 -4.070368 -0.609199 -0.748572 4 6 0 -2.723566 -0.915552 -0.537854 5 6 0 -1.952911 -0.087547 0.280672 6 6 0 -2.516263 1.040908 0.887663 7 6 0 -0.512041 -0.414193 0.522181 8 6 0 0.512092 -0.414853 -0.521805 9 6 0 1.952947 -0.087847 -0.280634 10 6 0 2.515646 1.041187 -0.887143 11 6 0 3.860247 1.344872 -0.665353 12 6 0 4.641467 0.517123 0.148066 13 6 0 4.070936 -0.609283 0.747596 14 6 0 2.724178 -0.916028 0.537158 15 8 0 0.000050 -1.663324 0.000995 16 1 0 -4.304791 2.222459 1.125663 17 1 0 -5.688835 0.748642 -0.311697 18 1 0 -4.681249 -1.249514 -1.378623 19 1 0 -2.252132 -1.775667 -0.995742 20 1 0 -1.896576 1.672002 1.516615 21 1 0 -0.149261 -0.215641 1.538083 22 1 0 0.149334 -0.217683 -1.537984 23 1 0 1.895485 1.672439 -1.515468 24 1 0 4.303660 2.223526 -1.125110 25 1 0 5.688753 0.749402 0.310927 26 1 0 4.682268 -1.249710 1.377097 27 1 0 2.253201 -1.776547 0.994750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9702430 0.2603254 0.2472229 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 860.8713826600 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 860.8509317065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.73D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000244 -0.002605 0.000003 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2144 2032. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2084 1339. Error on total polarization charges = 0.00818 SCF Done: E(RB3LYP) = -615.948253906 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029750 -0.000076507 0.000442674 2 6 0.001943982 0.000750511 0.000887808 3 6 -0.000457995 0.000550674 -0.001350769 4 6 -0.005736791 -0.002503442 0.002316744 5 6 0.008241517 0.004263539 0.001164905 6 6 -0.002298474 0.000814621 -0.003095435 7 6 0.007354195 -0.016189321 -0.001645560 8 6 -0.004176261 0.016774505 -0.004454733 9 6 -0.005367415 -0.003733592 -0.006688995 10 6 0.003909447 -0.000499105 0.000005746 11 6 -0.000351113 0.000002520 0.000282804 12 6 -0.001783097 -0.000723029 -0.001201213 13 6 0.001408214 -0.000365256 -0.000466014 14 6 0.001230016 0.001653182 0.006346173 15 8 -0.003487502 -0.000646562 0.006696253 16 1 0.000573345 -0.000040238 0.000171830 17 1 -0.000519276 -0.000076951 -0.000193753 18 1 0.000361337 0.000370377 -0.000102332 19 1 0.000140214 0.000069526 -0.002293227 20 1 -0.000267236 -0.001467419 0.000829049 21 1 -0.003892230 0.000979029 0.000178166 22 1 0.002174219 -0.001301694 0.003118871 23 1 -0.000637315 0.001297870 0.000908801 24 1 -0.000474679 0.000058563 -0.000361656 25 1 0.000451821 0.000064286 0.000325490 26 1 -0.000096107 -0.000319837 -0.000408657 27 1 0.001786938 0.000293750 -0.001412967 ------------------------------------------------------------------- Cartesian Forces: Max 0.016774505 RMS 0.003610658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011769017 RMS 0.001747369 Search for a local minimum. Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.11D-03 DEPred=-1.64D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 2.4000D+00 1.4703D+00 Trust test= 1.29D+00 RLast= 4.90D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00684 0.01486 0.01500 0.02010 Eigenvalues --- 0.02036 0.02071 0.02078 0.02081 0.02097 Eigenvalues --- 0.02119 0.02123 0.02155 0.02155 0.02162 Eigenvalues --- 0.02164 0.02177 0.02179 0.02197 0.02198 Eigenvalues --- 0.02373 0.02631 0.03645 0.14166 0.14832 Eigenvalues --- 0.15416 0.15909 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16037 Eigenvalues --- 0.16085 0.17072 0.21417 0.22000 0.22000 Eigenvalues --- 0.22017 0.22127 0.22753 0.23490 0.24999 Eigenvalues --- 0.25718 0.31621 0.31733 0.32338 0.33214 Eigenvalues --- 0.34956 0.35055 0.35063 0.35092 0.35179 Eigenvalues --- 0.35180 0.35183 0.35189 0.35194 0.35195 Eigenvalues --- 0.35232 0.35774 0.39678 0.41597 0.41708 Eigenvalues --- 0.41798 0.42498 0.45089 0.45156 0.46064 Eigenvalues --- 0.46138 0.46139 0.46508 0.46852 0.47435 RFO step: Lambda=-1.63541053D-03 EMin= 2.05686814D-03 Quartic linear search produced a step of 0.53840. Iteration 1 RMS(Cart)= 0.07275854 RMS(Int)= 0.00138866 Iteration 2 RMS(Cart)= 0.00278949 RMS(Int)= 0.00013121 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00013121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64367 -0.00080 -0.00168 -0.00154 -0.00327 2.64040 R2 2.63843 -0.00112 0.00016 -0.00098 -0.00083 2.63760 R3 2.05279 -0.00012 -0.00017 -0.00031 -0.00049 2.05230 R4 2.64138 -0.00090 0.00004 0.00006 0.00006 2.64144 R5 2.05041 0.00053 0.00074 0.00077 0.00151 2.05192 R6 2.64030 -0.00111 -0.00209 -0.00141 -0.00349 2.63681 R7 2.05289 0.00002 -0.00022 -0.00018 -0.00040 2.05250 R8 2.63851 0.00308 0.00420 0.00324 0.00750 2.64601 R9 2.04554 0.00148 0.00374 0.00089 0.00463 2.05017 R10 2.64509 0.00062 0.00062 0.00059 0.00125 2.64634 R11 2.82900 -0.00249 -0.00228 -0.00688 -0.00916 2.81984 R12 2.05092 0.00092 0.00079 0.00143 0.00222 2.05313 R13 2.76363 0.01177 0.01522 0.02027 0.03554 2.79917 R14 2.73469 -0.00316 -0.00265 -0.00606 -0.00873 2.72596 R15 2.07275 -0.00299 -0.00370 -0.00403 -0.00773 2.06502 R16 2.82901 -0.00249 -0.00228 -0.00687 -0.00914 2.81987 R17 2.73468 -0.00316 -0.00266 -0.00611 -0.00880 2.72589 R18 2.07276 -0.00299 -0.00370 -0.00403 -0.00773 2.06503 R19 2.64508 0.00062 0.00062 0.00060 0.00128 2.64635 R20 2.63850 0.00308 0.00420 0.00324 0.00749 2.64599 R21 2.63843 -0.00112 0.00016 -0.00099 -0.00084 2.63759 R22 2.05092 0.00092 0.00079 0.00143 0.00222 2.05314 R23 2.64368 -0.00080 -0.00168 -0.00154 -0.00327 2.64041 R24 2.05279 -0.00012 -0.00017 -0.00031 -0.00048 2.05230 R25 2.64138 -0.00090 0.00004 0.00005 0.00004 2.64143 R26 2.05041 0.00053 0.00074 0.00077 0.00151 2.05192 R27 2.64030 -0.00110 -0.00208 -0.00140 -0.00347 2.63683 R28 2.05289 0.00002 -0.00022 -0.00018 -0.00040 2.05250 R29 2.04554 0.00148 0.00373 0.00089 0.00462 2.05016 A1 2.09608 0.00024 -0.00064 0.00033 -0.00033 2.09574 A2 2.09063 0.00043 0.00191 0.00183 0.00375 2.09438 A3 2.09648 -0.00067 -0.00127 -0.00217 -0.00342 2.09306 A4 2.09241 0.00025 0.00002 -0.00109 -0.00114 2.09126 A5 2.09394 0.00001 0.00038 0.00069 0.00109 2.09503 A6 2.09684 -0.00025 -0.00039 0.00040 0.00003 2.09687 A7 2.10106 -0.00075 -0.00201 -0.00071 -0.00272 2.09834 A8 2.08740 0.00091 0.00322 0.00223 0.00545 2.09285 A9 2.09472 -0.00016 -0.00122 -0.00151 -0.00273 2.09198 A10 2.08338 0.00231 0.00682 0.00471 0.01155 2.09493 A11 2.12969 -0.00260 -0.01148 -0.00470 -0.01631 2.11337 A12 2.07010 0.00030 0.00480 0.00005 0.00471 2.07481 A13 2.10618 -0.00387 -0.00976 -0.00764 -0.01746 2.08872 A14 2.09027 0.00409 0.00473 0.00964 0.01409 2.10436 A15 2.08670 -0.00022 0.00525 -0.00184 0.00315 2.08985 A16 2.08722 0.00182 0.00562 0.00442 0.01011 2.09733 A17 2.11269 -0.00225 -0.00616 -0.00657 -0.01277 2.09991 A18 2.08323 0.00042 0.00053 0.00222 0.00270 2.08594 A19 2.16391 -0.00260 -0.01081 -0.01382 -0.02469 2.13922 A20 2.06102 0.00050 -0.00497 0.00433 -0.00107 2.05995 A21 2.01336 0.00000 0.00260 0.00299 0.00528 2.01864 A22 2.01489 0.00252 0.00388 0.00397 0.00765 2.02254 A23 1.95280 0.00203 0.01408 0.00908 0.02303 1.97583 A24 2.16386 -0.00259 -0.01081 -0.01380 -0.02467 2.13918 A25 2.01493 0.00252 0.00387 0.00394 0.00761 2.02254 A26 2.06099 0.00050 -0.00491 0.00434 -0.00100 2.05999 A27 2.01340 0.00000 0.00257 0.00298 0.00524 2.01864 A28 1.95277 0.00203 0.01408 0.00909 0.02304 1.97581 A29 2.08668 -0.00022 0.00523 -0.00186 0.00310 2.08979 A30 2.09027 0.00409 0.00476 0.00966 0.01414 2.10441 A31 2.10620 -0.00387 -0.00977 -0.00765 -0.01746 2.08874 A32 2.08721 0.00183 0.00563 0.00442 0.01012 2.09733 A33 2.08324 0.00042 0.00053 0.00223 0.00271 2.08595 A34 2.11269 -0.00225 -0.00616 -0.00658 -0.01278 2.09991 A35 2.09608 0.00025 -0.00064 0.00033 -0.00033 2.09574 A36 2.09648 -0.00068 -0.00127 -0.00217 -0.00343 2.09306 A37 2.09062 0.00043 0.00191 0.00183 0.00375 2.09438 A38 2.09240 0.00025 0.00001 -0.00109 -0.00115 2.09126 A39 2.09394 0.00001 0.00038 0.00069 0.00109 2.09503 A40 2.09684 -0.00025 -0.00039 0.00040 0.00003 2.09687 A41 2.10106 -0.00075 -0.00200 -0.00071 -0.00271 2.09835 A42 2.08739 0.00091 0.00322 0.00223 0.00545 2.09285 A43 2.09472 -0.00016 -0.00123 -0.00152 -0.00274 2.09198 A44 2.08337 0.00231 0.00682 0.00471 0.01155 2.09492 A45 2.07009 0.00030 0.00477 0.00006 0.00470 2.07479 A46 2.12970 -0.00260 -0.01145 -0.00471 -0.01629 2.11341 D1 -0.00899 0.00016 0.00445 0.00442 0.00887 -0.00012 D2 3.13069 0.00006 0.00178 0.00164 0.00339 3.13409 D3 3.13449 0.00022 0.00344 0.00761 0.01110 -3.13760 D4 -0.00901 0.00012 0.00076 0.00483 0.00562 -0.00339 D5 0.01077 -0.00009 -0.00233 -0.00195 -0.00420 0.00657 D6 -3.14133 0.00013 -0.00249 0.00545 0.00304 -3.13829 D7 -3.13273 -0.00015 -0.00131 -0.00515 -0.00641 -3.13914 D8 -0.00164 0.00007 -0.00146 0.00226 0.00083 -0.00081 D9 0.00241 -0.00009 -0.00215 -0.00431 -0.00648 -0.00407 D10 3.13988 -0.00015 -0.00356 -0.00274 -0.00630 3.13358 D11 -3.13727 0.00001 0.00053 -0.00152 -0.00100 -3.13827 D12 0.00020 -0.00004 -0.00088 0.00004 -0.00082 -0.00062 D13 0.00231 -0.00004 -0.00217 0.00176 -0.00050 0.00181 D14 -3.13244 -0.00036 -0.01227 -0.00800 -0.02010 3.13065 D15 -3.13515 0.00001 -0.00075 0.00017 -0.00069 -3.13584 D16 0.01329 -0.00031 -0.01085 -0.00958 -0.02029 -0.00700 D17 -0.00049 0.00010 0.00431 0.00070 0.00510 0.00461 D18 3.13223 0.00050 0.01682 0.02141 0.03812 -3.11284 D19 3.13449 0.00040 0.01383 0.01010 0.02418 -3.12451 D20 -0.01597 0.00079 0.02633 0.03081 0.05720 0.04123 D21 -0.00604 -0.00003 -0.00208 -0.00059 -0.00275 -0.00880 D22 -3.13731 -0.00024 -0.00189 -0.00782 -0.00984 3.13603 D23 -3.13878 -0.00045 -0.01455 -0.02132 -0.03555 3.10885 D24 0.01314 -0.00065 -0.01436 -0.02854 -0.04264 -0.02951 D25 1.12602 -0.00235 0.06485 -0.13685 -0.07222 1.05379 D26 -0.10744 0.00221 0.07595 -0.12757 -0.05179 -0.15923 D27 -2.48278 -0.00181 0.05541 -0.15194 -0.09676 -2.57953 D28 -2.02435 -0.00198 0.07693 -0.11640 -0.03929 -2.06364 D29 3.02538 0.00258 0.08803 -0.10713 -0.01885 3.00653 D30 0.65004 -0.00144 0.06749 -0.13150 -0.06382 0.58622 D31 2.60876 -0.00006 0.00794 -0.01674 -0.00896 2.59980 D32 -0.06533 0.00002 0.01777 -0.00134 0.01637 -0.04896 D33 -0.06526 0.00001 0.01768 -0.00139 0.01622 -0.04905 D34 -2.73935 0.00009 0.02751 0.01401 0.04154 -2.69781 D35 -2.02237 -0.00198 0.07672 -0.11673 -0.03982 -2.06220 D36 1.12791 -0.00235 0.06461 -0.13707 -0.07269 1.05522 D37 3.02738 0.00258 0.08778 -0.10750 -0.01948 3.00791 D38 -0.10551 0.00221 0.07566 -0.12784 -0.05234 -0.15786 D39 0.65208 -0.00145 0.06719 -0.13189 -0.06451 0.58757 D40 -2.48082 -0.00182 0.05508 -0.15223 -0.09737 -2.57819 D41 -3.13879 -0.00045 -0.01459 -0.02128 -0.03554 3.10886 D42 0.01313 -0.00065 -0.01441 -0.02851 -0.04266 -0.02953 D43 -0.00597 -0.00003 -0.00208 -0.00066 -0.00282 -0.00879 D44 -3.13723 -0.00024 -0.00191 -0.00789 -0.00993 3.13602 D45 3.13228 0.00049 0.01684 0.02133 0.03807 -3.11284 D46 -0.01598 0.00079 0.02634 0.03069 0.05709 0.04112 D47 -0.00052 0.00010 0.00431 0.00073 0.00512 0.00460 D48 3.13441 0.00040 0.01380 0.01009 0.02415 -3.12463 D49 0.01070 -0.00009 -0.00232 -0.00191 -0.00414 0.00656 D50 -3.13275 -0.00015 -0.00132 -0.00510 -0.00639 -3.13914 D51 -3.14140 0.00013 -0.00246 0.00550 0.00313 -3.13827 D52 -0.00167 0.00008 -0.00146 0.00231 0.00088 -0.00079 D53 -0.00897 0.00016 0.00444 0.00442 0.00886 -0.00011 D54 3.13072 0.00006 0.00176 0.00164 0.00337 3.13409 D55 3.13448 0.00022 0.00345 0.00762 0.01111 -3.13760 D56 -0.00902 0.00012 0.00077 0.00483 0.00563 -0.00339 D57 0.00243 -0.00009 -0.00213 -0.00435 -0.00650 -0.00407 D58 3.13992 -0.00015 -0.00357 -0.00274 -0.00631 3.13361 D59 -3.13726 0.00001 0.00055 -0.00156 -0.00101 -3.13827 D60 0.00023 -0.00004 -0.00088 0.00005 -0.00082 -0.00059 D61 0.00229 -0.00004 -0.00217 0.00177 -0.00048 0.00181 D62 -3.13240 -0.00036 -0.01225 -0.00794 -0.02002 3.13077 D63 -3.13517 0.00001 -0.00073 0.00016 -0.00069 -3.13587 D64 0.01332 -0.00031 -0.01082 -0.00956 -0.02023 -0.00691 Item Value Threshold Converged? Maximum Force 0.011769 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.220341 0.001800 NO RMS Displacement 0.073916 0.001200 NO Predicted change in Energy=-1.297724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.260005 -7.082784 0.779358 2 6 0 2.595390 -6.707883 -0.391117 3 6 0 3.177177 -5.772566 -1.251653 4 6 0 4.415932 -5.209369 -0.943001 5 6 0 5.082131 -5.581858 0.230886 6 6 0 4.501548 -6.524785 1.088140 7 6 0 6.389977 -4.960259 0.591163 8 6 0 6.546203 -3.504302 0.814547 9 6 0 7.544635 -2.940808 1.769692 10 6 0 7.108080 -2.190185 2.868360 11 6 0 8.031399 -1.691942 3.788879 12 6 0 9.396190 -1.934060 3.612757 13 6 0 9.834090 -2.676585 2.512441 14 6 0 8.912899 -3.180157 1.593298 15 8 0 7.037177 -4.125447 -0.391215 16 1 0 2.812358 -7.812012 1.448166 17 1 0 1.632793 -7.147597 -0.634189 18 1 0 2.665303 -5.485649 -2.165627 19 1 0 4.884908 -4.489781 -1.605777 20 1 0 5.023158 -6.815792 1.995696 21 1 0 7.085846 -5.603703 1.135106 22 1 0 5.651384 -2.898197 0.653073 23 1 0 6.046207 -2.001625 2.999862 24 1 0 7.688259 -1.112225 4.640731 25 1 0 10.114472 -1.540222 4.325489 26 1 0 10.895225 -2.859363 2.370056 27 1 0 9.238004 -3.749703 0.729049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397239 0.000000 3 C 2.418375 1.397790 0.000000 4 C 2.795062 2.421672 1.395339 0.000000 5 C 2.423580 2.799768 2.421392 1.400207 0.000000 6 C 1.395757 2.419745 2.791850 2.421402 1.400383 7 C 3.786457 4.291614 3.791819 2.512482 1.492195 8 C 4.858587 5.227378 4.556812 3.245655 2.607759 9 C 6.041091 6.584450 6.018477 4.721637 3.925175 10 C 6.565755 7.169251 6.727552 5.557842 4.750178 11 C 7.802858 8.496013 8.100736 6.916255 6.040609 12 C 8.496486 9.223409 8.779108 7.502369 6.584421 13 C 8.101652 8.779567 8.250333 6.907351 6.018905 14 C 6.917240 7.502912 6.907448 5.547362 4.722195 15 O 4.937926 5.137943 4.284035 2.889685 2.516019 16 H 1.086033 2.156186 3.403154 3.881093 3.406938 17 H 2.156417 1.085829 2.158030 3.405578 3.885592 18 H 3.402565 2.155836 1.086134 2.153103 3.404936 19 H 3.879799 3.411344 2.165014 1.084904 2.145893 20 H 2.158581 3.406256 3.878304 3.403712 2.154211 21 H 4.117195 4.869576 4.582884 3.406240 2.198401 22 H 4.821349 4.994311 4.244016 3.068437 2.775667 23 H 6.205782 6.749499 6.366059 5.337938 4.627607 24 H 8.376587 9.086704 8.762923 7.659815 6.798254 25 H 9.501513 10.270720 9.856130 8.584461 7.643629 26 H 8.869284 9.556278 9.009539 7.647229 6.766099 27 H 6.844591 7.357304 6.689452 5.308366 4.569052 6 7 8 9 10 6 C 0.000000 7 C 2.502177 0.000000 8 C 3.657702 1.481256 0.000000 9 C 4.750767 2.607748 1.492212 0.000000 10 C 5.362085 3.657132 2.502151 1.400388 0.000000 11 C 6.565837 4.858143 3.786438 2.423576 1.395751 12 C 7.169795 5.227354 4.291627 2.799765 2.419747 13 C 6.728542 4.557235 3.791855 2.421382 2.791844 14 C 5.558934 3.246256 2.512524 1.400196 2.421405 15 O 3.791402 1.442514 1.442477 2.516029 3.791450 16 H 2.154051 4.654709 5.735804 6.799005 7.216310 17 H 3.403538 5.377428 6.286019 7.643664 8.174506 18 H 3.877964 4.663596 5.279068 6.765415 7.479264 19 H 3.397852 2.704279 3.096617 4.568069 5.499867 20 H 1.086471 2.698872 3.831546 4.628653 5.148270 21 H 2.743938 1.092762 2.191223 2.775644 3.828417 22 H 3.829301 2.191222 1.092766 2.198421 2.744220 23 H 5.147779 3.830604 2.698821 2.154222 1.086472 24 H 7.216081 5.735146 4.654676 3.406935 2.154043 25 H 8.175036 6.285993 5.377441 3.885589 3.403538 26 H 7.480490 5.279724 4.663641 3.404926 3.877960 27 H 5.501276 3.097695 2.704316 2.145867 3.397842 11 12 13 14 15 11 C 0.000000 12 C 1.397245 0.000000 13 C 2.418370 1.397783 0.000000 14 C 2.795068 2.421681 1.395349 0.000000 15 O 4.937976 5.137987 4.284056 2.889671 0.000000 16 H 8.376908 9.087498 8.764133 7.661055 5.901118 17 H 9.501045 10.270728 9.856597 8.585000 6.196757 18 H 8.868109 9.555540 9.009255 7.647044 4.910395 19 H 6.843290 7.356390 6.688931 5.307910 2.498032 20 H 6.206357 6.750526 6.367506 5.339462 4.122084 21 H 4.820629 4.994269 4.244752 3.069469 2.125386 22 H 4.117378 4.869585 4.582727 3.406025 2.125348 23 H 2.158574 3.406258 3.878300 3.403717 4.122141 24 H 1.086033 2.156193 3.403150 3.881099 5.901177 25 H 2.156424 1.085829 2.158026 3.405588 6.196807 26 H 3.402562 2.155828 1.086135 2.153108 4.910409 27 H 3.879799 3.411357 2.165038 1.084898 2.497961 16 17 18 19 20 16 H 0.000000 17 H 2.483752 0.000000 18 H 4.300360 2.484643 0.000000 19 H 4.965808 4.310942 2.496364 0.000000 20 H 2.485937 4.303599 4.964411 4.289527 0.000000 21 H 4.820512 5.937154 5.518150 3.687464 2.542530 22 H 5.730429 5.988615 4.853520 2.867582 4.188657 23 H 6.828334 7.691916 7.088809 5.362037 5.023065 24 H 8.879979 10.045853 9.522785 7.634495 6.828590 25 H 10.046652 11.312822 10.639131 8.439677 7.692922 26 H 9.524251 10.639882 9.757122 7.388466 7.090462 27 H 7.635995 8.440577 7.388712 4.994854 5.363788 21 22 23 24 25 21 H 0.000000 22 H 3.099968 0.000000 23 H 4.187259 2.543058 0.000000 24 H 5.729370 4.820785 2.485924 0.000000 25 H 5.988572 5.937162 4.303599 2.483761 0.000000 26 H 4.854676 5.517917 4.964408 4.300358 2.484637 27 H 2.869492 3.687096 4.289515 4.965809 4.310961 26 27 26 H 0.000000 27 H 2.496396 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.835752 1.331328 0.714459 2 6 0 -4.608749 0.569683 -0.165682 3 6 0 -4.045932 -0.539323 -0.803772 4 6 0 -2.714643 -0.884547 -0.568266 5 6 0 -1.937729 -0.120823 0.311340 6 6 0 -2.505251 0.985388 0.955769 7 6 0 -0.502692 -0.457224 0.544043 8 6 0 0.502722 -0.457654 -0.543735 9 6 0 1.937756 -0.121016 -0.311253 10 6 0 2.504734 0.985731 -0.955250 11 6 0 3.835205 1.331931 -0.714183 12 6 0 4.608720 0.570028 0.165290 13 6 0 4.046439 -0.539496 0.802938 14 6 0 2.715169 -0.884996 0.567675 15 8 0 0.000017 -1.695285 0.000595 16 1 0 -4.271185 2.191370 1.214651 17 1 0 -5.645765 0.835272 -0.347575 18 1 0 -4.647622 -1.136815 -1.482490 19 1 0 -2.266575 -1.748224 -1.048176 20 1 0 -1.901545 1.573087 1.641748 21 1 0 -0.122195 -0.240488 1.545230 22 1 0 0.122224 -0.241656 -1.545087 23 1 0 1.900637 1.573626 -1.640720 24 1 0 4.270214 2.192385 -1.214037 25 1 0 5.645714 0.835828 0.346996 26 1 0 4.648521 -1.137170 1.481149 27 1 0 2.267461 -1.749000 1.047316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9197634 0.2619590 0.2505129 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.5289838071 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.5084693781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.66D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000137 0.000003 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 513. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 2118 2038. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 513. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1282 198. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.949852655 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392358 0.000062956 0.000172286 2 6 0.000237623 0.000125070 -0.000287748 3 6 -0.000276040 -0.000140505 -0.000044435 4 6 -0.000925256 -0.000547255 0.000660133 5 6 0.001521431 0.002386823 -0.000777376 6 6 -0.000114299 -0.000052874 -0.000602408 7 6 0.003205862 -0.004272604 -0.000932032 8 6 -0.001431621 0.004603951 -0.002473837 9 6 -0.000063996 -0.002109145 -0.002036773 10 6 0.000552670 0.000140396 -0.000239774 11 6 -0.000360299 -0.000055816 -0.000230264 12 6 0.000103493 -0.000058588 -0.000375346 13 6 0.000186479 0.000120282 0.000218513 14 6 -0.000049926 0.000359973 0.001211758 15 8 -0.001974699 -0.000371308 0.003800766 16 1 0.000236740 0.000002177 0.000137344 17 1 -0.000116167 0.000110448 -0.000015603 18 1 0.000149191 0.000102411 -0.000076579 19 1 -0.000165037 0.000176181 -0.000126416 20 1 -0.000107613 -0.000462305 0.000342148 21 1 -0.001210094 0.000392477 0.000378466 22 1 0.000421052 -0.000540789 0.001139579 23 1 -0.000252160 0.000392652 0.000350926 24 1 -0.000247622 -0.000004667 -0.000114802 25 1 0.000088726 -0.000115822 0.000068847 26 1 -0.000015925 -0.000076781 -0.000180511 27 1 0.000215129 -0.000167337 0.000033134 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603951 RMS 0.001132791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002668007 RMS 0.000561789 Search for a local minimum. Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.60D-03 DEPred=-1.30D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4727D+00 8.2482D-01 Trust test= 1.23D+00 RLast= 2.75D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00684 0.01492 0.01532 0.02036 Eigenvalues --- 0.02040 0.02070 0.02076 0.02081 0.02118 Eigenvalues --- 0.02119 0.02148 0.02155 0.02157 0.02162 Eigenvalues --- 0.02174 0.02179 0.02181 0.02197 0.02221 Eigenvalues --- 0.02327 0.02629 0.03675 0.13018 0.14317 Eigenvalues --- 0.14928 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16037 0.16113 Eigenvalues --- 0.16147 0.16603 0.21355 0.22000 0.22000 Eigenvalues --- 0.22017 0.22160 0.22914 0.23479 0.24993 Eigenvalues --- 0.25679 0.30971 0.31585 0.31733 0.33190 Eigenvalues --- 0.34956 0.35031 0.35055 0.35138 0.35161 Eigenvalues --- 0.35180 0.35183 0.35184 0.35194 0.35199 Eigenvalues --- 0.35232 0.35292 0.39476 0.41624 0.41678 Eigenvalues --- 0.41732 0.43303 0.45095 0.45418 0.46064 Eigenvalues --- 0.46117 0.46136 0.46486 0.46852 0.47236 RFO step: Lambda=-7.40820300D-04 EMin= 1.97951416D-03 Quartic linear search produced a step of 0.47666. Iteration 1 RMS(Cart)= 0.17014610 RMS(Int)= 0.00782996 Iteration 2 RMS(Cart)= 0.01399142 RMS(Int)= 0.00007154 Iteration 3 RMS(Cart)= 0.00008415 RMS(Int)= 0.00006158 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00019 -0.00156 0.00073 -0.00085 2.63955 R2 2.63760 -0.00050 -0.00039 0.00033 -0.00007 2.63753 R3 2.05230 -0.00001 -0.00023 0.00016 -0.00007 2.05223 R4 2.64144 -0.00036 0.00003 0.00019 0.00020 2.64164 R5 2.05192 0.00006 0.00072 -0.00044 0.00029 2.05221 R6 2.63681 -0.00013 -0.00166 -0.00034 -0.00200 2.63481 R7 2.05250 0.00002 -0.00019 0.00010 -0.00009 2.05241 R8 2.64601 0.00019 0.00357 -0.00050 0.00309 2.64910 R9 2.05017 0.00012 0.00221 -0.00006 0.00214 2.05231 R10 2.64634 0.00012 0.00060 -0.00014 0.00047 2.64682 R11 2.81984 -0.00131 -0.00436 -0.00231 -0.00667 2.81317 R12 2.05313 0.00036 0.00106 -0.00032 0.00074 2.05387 R13 2.79917 0.00267 0.01694 -0.00078 0.01617 2.81533 R14 2.72596 -0.00221 -0.00416 -0.00068 -0.00485 2.72111 R15 2.06502 -0.00081 -0.00369 0.00070 -0.00299 2.06203 R16 2.81987 -0.00132 -0.00436 -0.00232 -0.00668 2.81319 R17 2.72589 -0.00221 -0.00419 -0.00067 -0.00487 2.72101 R18 2.06503 -0.00081 -0.00368 0.00070 -0.00299 2.06204 R19 2.64635 0.00012 0.00061 -0.00014 0.00048 2.64683 R20 2.64599 0.00019 0.00357 -0.00051 0.00308 2.64907 R21 2.63759 -0.00050 -0.00040 0.00033 -0.00007 2.63751 R22 2.05314 0.00036 0.00106 -0.00032 0.00074 2.05388 R23 2.64041 0.00019 -0.00156 0.00073 -0.00085 2.63956 R24 2.05230 -0.00001 -0.00023 0.00016 -0.00007 2.05223 R25 2.64143 -0.00035 0.00002 0.00020 0.00020 2.64162 R26 2.05192 0.00006 0.00072 -0.00044 0.00029 2.05221 R27 2.63683 -0.00014 -0.00166 -0.00034 -0.00200 2.63483 R28 2.05250 0.00002 -0.00019 0.00010 -0.00009 2.05241 R29 2.05016 0.00013 0.00220 -0.00006 0.00214 2.05230 A1 2.09574 0.00015 -0.00016 0.00023 0.00006 2.09580 A2 2.09438 0.00020 0.00179 -0.00015 0.00164 2.09602 A3 2.09306 -0.00035 -0.00163 -0.00008 -0.00171 2.09135 A4 2.09126 -0.00010 -0.00055 0.00004 -0.00054 2.09073 A5 2.09503 0.00013 0.00052 0.00029 0.00082 2.09586 A6 2.09687 -0.00003 0.00001 -0.00032 -0.00030 2.09657 A7 2.09834 -0.00013 -0.00130 0.00046 -0.00084 2.09750 A8 2.09285 0.00027 0.00260 -0.00053 0.00207 2.09492 A9 2.09198 -0.00013 -0.00130 0.00007 -0.00124 2.09075 A10 2.09493 0.00044 0.00551 -0.00147 0.00404 2.09897 A11 2.11337 -0.00042 -0.00778 0.00189 -0.00594 2.10743 A12 2.07481 -0.00002 0.00225 -0.00041 0.00178 2.07659 A13 2.08872 -0.00058 -0.00832 0.00248 -0.00587 2.08285 A14 2.10436 0.00127 0.00672 -0.00137 0.00522 2.10958 A15 2.08985 -0.00069 0.00150 -0.00105 0.00032 2.09017 A16 2.09733 0.00022 0.00482 -0.00174 0.00311 2.10044 A17 2.09991 -0.00057 -0.00609 0.00159 -0.00452 2.09539 A18 2.08594 0.00035 0.00129 0.00015 0.00142 2.08736 A19 2.13922 -0.00106 -0.01177 0.00465 -0.00715 2.13207 A20 2.05995 -0.00007 -0.00051 -0.00250 -0.00321 2.05675 A21 2.01864 0.00025 0.00252 -0.00001 0.00233 2.02098 A22 2.02254 0.00084 0.00365 -0.00494 -0.00139 2.02115 A23 1.97583 0.00064 0.01098 0.00291 0.01381 1.98963 A24 2.13918 -0.00106 -0.01176 0.00463 -0.00716 2.13202 A25 2.02254 0.00084 0.00363 -0.00491 -0.00139 2.02115 A26 2.05999 -0.00007 -0.00048 -0.00250 -0.00318 2.05681 A27 2.01864 0.00025 0.00250 -0.00001 0.00231 2.02095 A28 1.97581 0.00064 0.01098 0.00293 0.01383 1.98964 A29 2.08979 -0.00068 0.00148 -0.00104 0.00032 2.09010 A30 2.10441 0.00126 0.00674 -0.00139 0.00521 2.10963 A31 2.08874 -0.00058 -0.00832 0.00249 -0.00587 2.08287 A32 2.09733 0.00022 0.00482 -0.00175 0.00311 2.10043 A33 2.08595 0.00035 0.00129 0.00015 0.00142 2.08736 A34 2.09991 -0.00057 -0.00609 0.00159 -0.00452 2.09539 A35 2.09574 0.00015 -0.00016 0.00022 0.00005 2.09580 A36 2.09306 -0.00035 -0.00163 -0.00007 -0.00170 2.09135 A37 2.09438 0.00020 0.00179 -0.00015 0.00164 2.09602 A38 2.09126 -0.00010 -0.00055 0.00004 -0.00054 2.09072 A39 2.09503 0.00013 0.00052 0.00029 0.00082 2.09585 A40 2.09687 -0.00003 0.00002 -0.00032 -0.00030 2.09657 A41 2.09835 -0.00014 -0.00129 0.00045 -0.00084 2.09751 A42 2.09285 0.00027 0.00260 -0.00053 0.00207 2.09492 A43 2.09198 -0.00013 -0.00131 0.00007 -0.00124 2.09074 A44 2.09492 0.00044 0.00551 -0.00148 0.00404 2.09896 A45 2.07479 -0.00002 0.00224 -0.00042 0.00176 2.07655 A46 2.11341 -0.00042 -0.00777 0.00190 -0.00592 2.10749 D1 -0.00012 0.00002 0.00423 -0.00065 0.00358 0.00346 D2 3.13409 0.00007 0.00162 0.00007 0.00168 3.13577 D3 -3.13760 0.00002 0.00529 -0.00025 0.00507 -3.13253 D4 -0.00339 0.00007 0.00268 0.00047 0.00316 -0.00022 D5 0.00657 -0.00003 -0.00200 0.00210 0.00014 0.00671 D6 -3.13829 0.00007 0.00145 0.00058 0.00207 -3.13622 D7 -3.13914 -0.00003 -0.00306 0.00171 -0.00133 -3.14047 D8 -0.00081 0.00006 0.00039 0.00018 0.00059 -0.00022 D9 -0.00407 0.00000 -0.00309 0.00041 -0.00269 -0.00676 D10 3.13358 0.00001 -0.00300 -0.00146 -0.00447 3.12911 D11 -3.13827 -0.00005 -0.00048 -0.00032 -0.00080 -3.13906 D12 -0.00062 -0.00004 -0.00039 -0.00219 -0.00257 -0.00319 D13 0.00181 -0.00001 -0.00024 -0.00163 -0.00190 -0.00009 D14 3.13065 0.00005 -0.00958 -0.00114 -0.01065 3.12000 D15 -3.13584 -0.00002 -0.00033 0.00024 -0.00014 -3.13598 D16 -0.00700 0.00005 -0.00967 0.00073 -0.00889 -0.01589 D17 0.00461 0.00000 0.00243 0.00309 0.00555 0.01016 D18 -3.11284 -0.00004 0.01817 0.00014 0.01828 -3.09455 D19 -3.12451 -0.00006 0.01152 0.00259 0.01420 -3.11031 D20 0.04123 -0.00010 0.02726 -0.00036 0.02694 0.06817 D21 -0.00880 0.00002 -0.00131 -0.00332 -0.00467 -0.01347 D22 3.13603 -0.00007 -0.00469 -0.00181 -0.00657 3.12946 D23 3.10885 0.00009 -0.01695 -0.00040 -0.01719 3.09166 D24 -0.02951 -0.00001 -0.02033 0.00111 -0.01909 -0.04860 D25 1.05379 -0.00110 -0.03443 -0.13141 -0.16594 0.88786 D26 -0.15923 0.00058 -0.02469 -0.13176 -0.15649 -0.31572 D27 -2.57953 -0.00078 -0.04612 -0.13352 -0.17975 -2.75928 D28 -2.06364 -0.00114 -0.01873 -0.13441 -0.15307 -2.21670 D29 3.00653 0.00054 -0.00899 -0.13476 -0.14362 2.86291 D30 0.58622 -0.00082 -0.03042 -0.13652 -0.16687 0.41935 D31 2.59980 0.00029 -0.00427 0.01043 0.00612 2.60592 D32 -0.04896 0.00012 0.00780 0.01127 0.01904 -0.02992 D33 -0.04905 0.00013 0.00773 0.01127 0.01897 -0.03008 D34 -2.69781 -0.00004 0.01980 0.01210 0.03189 -2.66592 D35 -2.06220 -0.00114 -0.01898 -0.13464 -0.15356 -2.21576 D36 1.05522 -0.00111 -0.03465 -0.13175 -0.16650 0.88872 D37 3.00791 0.00054 -0.00928 -0.13498 -0.14414 2.86377 D38 -0.15786 0.00058 -0.02495 -0.13208 -0.15708 -0.31494 D39 0.58757 -0.00082 -0.03075 -0.13675 -0.16743 0.42014 D40 -2.57819 -0.00079 -0.04641 -0.13385 -0.18037 -2.75857 D41 3.10886 0.00009 -0.01694 -0.00044 -0.01723 3.09163 D42 -0.02953 -0.00001 -0.02033 0.00108 -0.01913 -0.04866 D43 -0.00879 0.00002 -0.00134 -0.00326 -0.00464 -0.01342 D44 3.13602 -0.00007 -0.00474 -0.00174 -0.00654 3.12948 D45 -3.11284 -0.00004 0.01815 0.00019 0.01832 -3.09452 D46 0.04112 -0.00010 0.02721 -0.00024 0.02700 0.06812 D47 0.00460 0.00000 0.00244 0.00304 0.00552 0.01012 D48 -3.12463 -0.00006 0.01151 0.00260 0.01420 -3.11043 D49 0.00656 -0.00003 -0.00197 0.00207 0.00014 0.00670 D50 -3.13914 -0.00003 -0.00305 0.00168 -0.00134 -3.14049 D51 -3.13827 0.00007 0.00149 0.00054 0.00207 -3.13621 D52 -0.00079 0.00006 0.00042 0.00015 0.00058 -0.00020 D53 -0.00011 0.00002 0.00422 -0.00067 0.00355 0.00344 D54 3.13409 0.00007 0.00161 0.00006 0.00166 3.13575 D55 -3.13760 0.00002 0.00530 -0.00028 0.00505 -3.13255 D56 -0.00339 0.00007 0.00268 0.00046 0.00315 -0.00024 D57 -0.00407 0.00000 -0.00310 0.00045 -0.00266 -0.00674 D58 3.13361 0.00001 -0.00301 -0.00148 -0.00449 3.12912 D59 -3.13827 -0.00005 -0.00048 -0.00029 -0.00077 -3.13905 D60 -0.00059 -0.00004 -0.00039 -0.00222 -0.00260 -0.00319 D61 0.00181 -0.00001 -0.00023 -0.00164 -0.00190 -0.00009 D62 3.13077 0.00005 -0.00954 -0.00121 -0.01068 3.12009 D63 -3.13587 -0.00002 -0.00033 0.00029 -0.00009 -3.13596 D64 -0.00691 0.00004 -0.00964 0.00072 -0.00887 -0.01578 Item Value Threshold Converged? Maximum Force 0.002668 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.531677 0.001800 NO RMS Displacement 0.174178 0.001200 NO Predicted change in Energy=-6.495386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.367724 -7.220794 0.691692 2 6 0 2.604838 -6.719571 -0.365567 3 6 0 3.094828 -5.659774 -1.134235 4 6 0 4.337348 -5.098348 -0.842756 5 6 0 5.103374 -5.592172 0.222376 6 6 0 4.613406 -6.662140 0.981901 7 6 0 6.404296 -4.964716 0.582961 8 6 0 6.544033 -3.497310 0.799127 9 6 0 7.538358 -2.927563 1.749320 10 6 0 7.118822 -2.029454 2.738861 11 6 0 8.029485 -1.533876 3.673262 12 6 0 9.369136 -1.925888 3.621284 13 6 0 9.795248 -2.812596 2.628176 14 6 0 8.885591 -3.311361 1.696612 15 8 0 7.040546 -4.124449 -0.398153 16 1 0 2.995562 -8.049521 1.286746 17 1 0 1.637993 -7.157751 -0.594831 18 1 0 2.510059 -5.274649 -1.964481 19 1 0 4.735806 -4.288027 -1.446154 20 1 0 5.208902 -7.055720 1.801503 21 1 0 7.096545 -5.595377 1.143081 22 1 0 5.639028 -2.906662 0.648164 23 1 0 6.077545 -1.720274 2.776591 24 1 0 7.694810 -0.838708 4.437538 25 1 0 10.078858 -1.536102 4.344966 26 1 0 10.838297 -3.110955 2.577034 27 1 0 9.210312 -3.985102 0.909152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396788 0.000000 3 C 2.417698 1.397895 0.000000 4 C 2.792755 2.420262 1.394280 0.000000 5 C 2.425932 2.803460 2.424711 1.401843 0.000000 6 C 1.395721 2.419362 2.790851 2.418889 1.400634 7 C 3.784505 4.291282 3.792683 2.514518 1.488664 8 C 4.895387 5.220799 4.506790 3.182540 2.607027 9 C 6.078206 6.572039 5.960271 4.655924 3.919292 10 C 6.723961 7.211846 6.661278 5.475645 4.804965 11 C 7.934911 8.522346 8.030312 6.836063 6.077871 12 C 8.522645 9.199463 8.713427 7.437140 6.571982 13 C 8.030892 8.713722 8.194985 6.860080 5.960503 14 C 6.836694 7.437495 6.860151 5.507107 4.656247 15 O 4.925925 5.139186 4.297410 2.907478 2.508367 16 H 1.085994 2.156750 3.403218 3.878736 3.407978 17 H 2.156638 1.085980 2.158069 3.404281 3.889438 18 H 3.402693 2.157153 1.086086 2.151356 3.407117 19 H 3.878550 3.408974 2.161433 1.086037 2.149394 20 H 2.156123 3.404459 3.877698 3.403384 2.155632 21 H 4.092656 4.869832 4.604786 3.435659 2.195550 22 H 4.875700 4.977172 4.150847 2.953083 2.771315 23 H 6.476546 6.850243 6.301653 5.247794 4.739686 24 H 8.572401 9.141236 8.686033 7.569583 6.861381 25 H 9.523731 10.242971 9.787901 8.518626 7.629082 26 H 8.732396 9.458903 8.957193 7.609666 6.677589 27 H 6.682276 7.261853 6.661764 5.296628 4.463325 6 7 8 9 10 6 C 0.000000 7 C 2.499538 0.000000 8 C 3.711721 1.489810 0.000000 9 C 4.805345 2.607006 1.488678 0.000000 10 C 5.552099 3.711363 2.499511 1.400644 0.000000 11 C 6.723996 4.895086 3.784481 2.425928 1.395712 12 C 7.212170 5.220743 4.291287 2.803453 2.419362 13 C 6.661884 4.507003 3.792710 2.424697 2.790846 14 C 5.476321 3.182864 2.514548 1.401826 2.418893 15 O 3.772987 1.439947 1.439899 2.508385 3.773061 16 H 2.152946 4.650893 5.792413 6.861882 7.439833 17 H 3.403645 5.377197 6.277832 7.629144 8.212942 18 H 3.876901 4.663754 5.202827 6.677194 7.341213 19 H 3.398065 2.712761 2.989349 4.462759 5.319236 20 H 1.086862 2.699280 3.930600 4.740334 5.458002 21 H 2.707387 1.091181 2.196693 2.771273 3.906766 22 H 3.907287 2.196695 1.091186 2.195549 2.707452 23 H 5.457715 3.930036 2.699228 2.155646 1.086864 24 H 7.439680 5.791989 4.650859 3.407978 2.152938 25 H 8.213260 6.277777 5.377202 3.889432 3.403643 26 H 7.341977 5.203183 4.663789 3.407101 3.876897 27 H 5.320090 2.989944 2.712764 2.149348 3.398048 11 12 13 14 15 11 C 0.000000 12 C 1.396796 0.000000 13 C 2.417695 1.397886 0.000000 14 C 2.792762 2.420272 1.394293 0.000000 15 O 4.926002 5.139249 4.297442 2.907463 0.000000 16 H 8.572600 9.141739 8.686803 7.570375 5.882769 17 H 9.523433 10.242978 9.788205 8.518985 6.198966 18 H 8.731644 9.458431 8.957018 7.609567 4.929671 19 H 6.681474 7.261293 6.661457 5.296373 2.537103 20 H 6.476877 6.850863 6.302543 5.248739 4.097043 21 H 4.875242 4.977078 4.151189 2.953609 2.131236 22 H 4.092682 4.869812 4.604721 3.435578 2.131205 23 H 2.156116 3.404461 3.877694 3.403386 4.097125 24 H 1.085994 2.156757 3.403214 3.878744 5.882862 25 H 2.156645 1.085981 2.158064 3.404293 6.199037 26 H 3.402692 2.157145 1.086087 2.151363 4.929687 27 H 3.878552 3.408995 2.161473 1.086031 2.536996 16 17 18 19 20 16 H 0.000000 17 H 2.485675 0.000000 18 H 4.301872 2.486465 0.000000 19 H 4.964476 4.307727 2.489184 0.000000 20 H 2.480220 4.301654 4.963729 4.293160 0.000000 21 H 4.781373 5.937773 5.549384 3.739838 2.475746 22 H 5.817619 5.968675 4.714205 2.666486 4.327803 23 H 7.195667 7.787314 6.916524 5.121054 5.492934 24 H 9.165492 10.096538 9.356552 7.434470 7.195808 25 H 10.097050 11.280636 10.539098 8.346159 7.787930 26 H 9.357497 10.539586 9.729670 7.403508 6.917564 27 H 7.435401 8.346716 7.403653 5.065613 5.122134 21 22 23 24 25 21 H 0.000000 22 H 3.098142 0.000000 23 H 4.327025 2.475887 0.000000 24 H 5.816981 4.781425 2.480211 0.000000 25 H 5.968582 5.937749 4.301654 2.485682 0.000000 26 H 4.714793 5.549294 4.963726 4.301871 2.486462 27 H 2.667530 3.739681 4.293135 4.964479 4.307760 26 27 26 H 0.000000 27 H 2.489237 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.877973 1.217797 0.839114 2 6 0 -4.596152 0.590718 -0.181674 3 6 0 -3.985928 -0.405495 -0.949331 4 6 0 -2.662119 -0.767562 -0.703458 5 6 0 -1.934241 -0.135607 0.314378 6 6 0 -2.553981 0.853394 1.088702 7 6 0 -0.502632 -0.469147 0.549683 8 6 0 0.502669 -0.469111 -0.549820 9 6 0 1.934281 -0.135590 -0.314423 10 6 0 2.553672 0.854289 -1.087920 11 6 0 3.877627 1.218720 -0.838232 12 6 0 4.596127 0.590812 0.181832 13 6 0 3.986236 -0.406227 0.948664 14 6 0 2.662443 -0.768337 0.702693 15 8 0 -0.000013 -1.701401 -0.000202 16 1 0 -4.349851 1.986429 1.444025 17 1 0 -5.628025 0.870399 -0.372380 18 1 0 -4.544365 -0.903775 -1.736381 19 1 0 -2.185194 -1.554067 -1.280892 20 1 0 -1.997094 1.338066 1.886348 21 1 0 -0.118519 -0.237814 1.544479 22 1 0 0.118582 -0.237544 -1.544577 23 1 0 1.996544 1.339598 -1.885014 24 1 0 4.349241 1.988019 -1.442502 25 1 0 5.627984 0.870510 0.372602 26 1 0 4.544913 -0.905139 1.735145 27 1 0 2.185708 -1.555404 1.279507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8975380 0.2594292 0.2546839 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.9656564076 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.9450233947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000140 0.002936 0.000007 Ang= -0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13713132. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2136 444. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1989 1458. Error on total polarization charges = 0.00814 SCF Done: E(RB3LYP) = -615.950441673 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172190 -0.000001235 -0.000112502 2 6 -0.000185593 -0.000141388 -0.000234594 3 6 0.000094657 -0.000260335 -0.000023387 4 6 0.000664351 0.000045697 -0.000201951 5 6 -0.000867904 0.000954506 -0.000096761 6 6 0.000228740 0.000085400 -0.000008484 7 6 0.001311704 0.000618186 -0.000114323 8 6 -0.000621376 -0.000485356 -0.001211243 9 6 0.000640541 -0.000990416 0.000508958 10 6 -0.000115701 -0.000062198 -0.000209631 11 6 -0.000004720 0.000033707 -0.000200719 12 6 0.000283319 0.000161838 0.000040995 13 6 -0.000054836 0.000263313 -0.000057910 14 6 -0.000216230 0.000037677 -0.000653862 15 8 -0.000778556 -0.000150539 0.001503944 16 1 0.000084683 0.000016956 0.000052120 17 1 -0.000015364 0.000097531 0.000052709 18 1 0.000026006 0.000042391 0.000003559 19 1 -0.000257679 0.000004060 0.000458450 20 1 -0.000037569 -0.000044101 0.000169384 21 1 0.000013097 -0.000263779 -0.000161504 22 1 0.000102775 0.000284220 -0.000059942 23 1 -0.000118413 0.000013594 0.000132451 24 1 -0.000089560 -0.000018108 -0.000041892 25 1 -0.000026300 -0.000106018 0.000027040 26 1 -0.000014854 -0.000040752 -0.000024981 27 1 -0.000217407 -0.000094852 0.000464079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503944 RMS 0.000397642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997054 RMS 0.000214462 Search for a local minimum. Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 DE= -5.89D-04 DEPred=-6.50D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 2.4727D+00 1.7004D+00 Trust test= 9.07D-01 RLast= 5.67D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00684 0.01491 0.01545 0.02036 Eigenvalues --- 0.02055 0.02069 0.02070 0.02081 0.02116 Eigenvalues --- 0.02118 0.02145 0.02155 0.02156 0.02162 Eigenvalues --- 0.02164 0.02179 0.02183 0.02188 0.02197 Eigenvalues --- 0.02400 0.02627 0.03662 0.11293 0.14338 Eigenvalues --- 0.14811 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16093 Eigenvalues --- 0.16265 0.16530 0.21336 0.22000 0.22000 Eigenvalues --- 0.22009 0.22145 0.22799 0.23472 0.24982 Eigenvalues --- 0.25572 0.30665 0.31593 0.31733 0.33138 Eigenvalues --- 0.34956 0.34987 0.35055 0.35135 0.35146 Eigenvalues --- 0.35180 0.35183 0.35183 0.35194 0.35197 Eigenvalues --- 0.35232 0.35250 0.39157 0.41627 0.41673 Eigenvalues --- 0.41715 0.43106 0.45096 0.45274 0.46064 Eigenvalues --- 0.46106 0.46135 0.46478 0.46852 0.47183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.90201882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02779 -0.02779 Iteration 1 RMS(Cart)= 0.02624028 RMS(Int)= 0.00016147 Iteration 2 RMS(Cart)= 0.00030951 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 0.00015 -0.00002 0.00017 0.00014 2.63969 R2 2.63753 -0.00008 0.00000 -0.00006 -0.00007 2.63746 R3 2.05223 -0.00001 0.00000 -0.00001 -0.00002 2.05222 R4 2.64164 0.00001 0.00001 -0.00004 -0.00004 2.64160 R5 2.05221 -0.00004 0.00001 -0.00007 -0.00006 2.05214 R6 2.63481 0.00007 -0.00006 0.00001 -0.00005 2.63476 R7 2.05241 0.00000 0.00000 0.00001 0.00000 2.05241 R8 2.64910 -0.00046 0.00009 -0.00061 -0.00052 2.64858 R9 2.05231 -0.00035 0.00006 -0.00065 -0.00059 2.05173 R10 2.64682 -0.00014 0.00001 -0.00023 -0.00021 2.64661 R11 2.81317 -0.00028 -0.00019 -0.00067 -0.00086 2.81231 R12 2.05387 0.00013 0.00002 0.00033 0.00035 2.05422 R13 2.81533 -0.00068 0.00045 0.00036 0.00081 2.81614 R14 2.72111 -0.00100 -0.00013 -0.00248 -0.00261 2.71849 R15 2.06203 0.00008 -0.00008 0.00002 -0.00006 2.06197 R16 2.81319 -0.00028 -0.00019 -0.00068 -0.00087 2.81233 R17 2.72101 -0.00099 -0.00014 -0.00245 -0.00259 2.71843 R18 2.06204 0.00008 -0.00008 0.00002 -0.00006 2.06198 R19 2.64683 -0.00014 0.00001 -0.00023 -0.00022 2.64662 R20 2.64907 -0.00045 0.00009 -0.00060 -0.00051 2.64856 R21 2.63751 -0.00007 0.00000 -0.00006 -0.00006 2.63745 R22 2.05388 0.00012 0.00002 0.00033 0.00035 2.05422 R23 2.63956 0.00015 -0.00002 0.00017 0.00014 2.63970 R24 2.05223 -0.00001 0.00000 -0.00001 -0.00002 2.05222 R25 2.64162 0.00001 0.00001 -0.00003 -0.00003 2.64159 R26 2.05221 -0.00004 0.00001 -0.00007 -0.00006 2.05214 R27 2.63483 0.00006 -0.00006 -0.00001 -0.00006 2.63477 R28 2.05241 0.00000 0.00000 0.00001 0.00000 2.05241 R29 2.05230 -0.00034 0.00006 -0.00064 -0.00058 2.05172 A1 2.09580 0.00006 0.00000 0.00026 0.00027 2.09606 A2 2.09602 0.00008 0.00005 0.00043 0.00048 2.09650 A3 2.09135 -0.00013 -0.00005 -0.00070 -0.00075 2.09061 A4 2.09073 -0.00015 -0.00001 -0.00038 -0.00040 2.09032 A5 2.09586 0.00010 0.00002 0.00036 0.00038 2.09624 A6 2.09657 0.00006 -0.00001 0.00004 0.00004 2.09660 A7 2.09750 0.00005 -0.00002 0.00013 0.00010 2.09761 A8 2.09492 0.00002 0.00006 0.00021 0.00026 2.09518 A9 2.09075 -0.00007 -0.00003 -0.00033 -0.00036 2.09039 A10 2.09897 -0.00008 0.00011 -0.00001 0.00011 2.09908 A11 2.10743 0.00009 -0.00017 -0.00021 -0.00038 2.10705 A12 2.07659 -0.00001 0.00005 0.00026 0.00030 2.07689 A13 2.08285 0.00024 -0.00016 0.00026 0.00008 2.08293 A14 2.10958 -0.00008 0.00015 0.00005 0.00016 2.10974 A15 2.09017 -0.00015 0.00001 0.00016 0.00013 2.09030 A16 2.10044 -0.00012 0.00009 -0.00024 -0.00015 2.10029 A17 2.09539 -0.00003 -0.00013 -0.00051 -0.00065 2.09474 A18 2.08736 0.00015 0.00004 0.00076 0.00079 2.08815 A19 2.13207 -0.00035 -0.00020 -0.00033 -0.00053 2.13153 A20 2.05675 -0.00024 -0.00009 -0.00397 -0.00407 2.05268 A21 2.02098 0.00003 0.00006 -0.00008 -0.00003 2.02095 A22 2.02115 0.00044 -0.00004 0.00388 0.00384 2.02499 A23 1.98963 0.00012 0.00038 -0.00015 0.00023 1.98987 A24 2.13202 -0.00035 -0.00020 -0.00032 -0.00052 2.13150 A25 2.02115 0.00044 -0.00004 0.00389 0.00385 2.02500 A26 2.05681 -0.00024 -0.00009 -0.00401 -0.00411 2.05270 A27 2.02095 0.00003 0.00006 -0.00007 -0.00002 2.02093 A28 1.98964 0.00012 0.00038 -0.00014 0.00024 1.98988 A29 2.09010 -0.00014 0.00001 0.00021 0.00018 2.09028 A30 2.10963 -0.00009 0.00014 0.00002 0.00012 2.10975 A31 2.08287 0.00024 -0.00016 0.00026 0.00008 2.08294 A32 2.10043 -0.00012 0.00009 -0.00025 -0.00015 2.10028 A33 2.08736 0.00015 0.00004 0.00076 0.00079 2.08816 A34 2.09539 -0.00003 -0.00013 -0.00051 -0.00064 2.09474 A35 2.09580 0.00006 0.00000 0.00026 0.00027 2.09607 A36 2.09135 -0.00013 -0.00005 -0.00070 -0.00074 2.09061 A37 2.09602 0.00008 0.00005 0.00043 0.00048 2.09649 A38 2.09072 -0.00015 -0.00001 -0.00038 -0.00040 2.09032 A39 2.09585 0.00010 0.00002 0.00036 0.00038 2.09624 A40 2.09657 0.00005 -0.00001 0.00004 0.00003 2.09661 A41 2.09751 0.00005 -0.00002 0.00012 0.00010 2.09761 A42 2.09492 0.00002 0.00006 0.00021 0.00027 2.09519 A43 2.09074 -0.00007 -0.00003 -0.00032 -0.00036 2.09038 A44 2.09896 -0.00007 0.00011 0.00000 0.00012 2.09908 A45 2.07655 -0.00001 0.00005 0.00028 0.00032 2.07687 A46 2.10749 0.00008 -0.00016 -0.00024 -0.00041 2.10707 D1 0.00346 -0.00003 0.00010 -0.00052 -0.00042 0.00304 D2 3.13577 0.00005 0.00005 0.00203 0.00208 3.13784 D3 -3.13253 -0.00003 0.00014 -0.00031 -0.00017 -3.13270 D4 -0.00022 0.00005 0.00009 0.00224 0.00232 0.00210 D5 0.00671 -0.00003 0.00000 -0.00033 -0.00033 0.00638 D6 -3.13622 0.00005 0.00006 0.00256 0.00261 -3.13361 D7 -3.14047 -0.00002 -0.00004 -0.00054 -0.00057 -3.14104 D8 -0.00022 0.00005 0.00002 0.00236 0.00237 0.00215 D9 -0.00676 0.00002 -0.00007 0.00042 0.00034 -0.00642 D10 3.12911 0.00007 -0.00012 0.00193 0.00181 3.13092 D11 -3.13906 -0.00006 -0.00002 -0.00214 -0.00216 -3.14122 D12 -0.00319 -0.00001 -0.00007 -0.00062 -0.00069 -0.00388 D13 -0.00009 0.00004 -0.00005 0.00054 0.00049 0.00039 D14 3.12000 0.00010 -0.00030 0.00242 0.00212 3.12212 D15 -3.13598 -0.00001 0.00000 -0.00097 -0.00098 -3.13696 D16 -0.01589 0.00005 -0.00025 0.00090 0.00066 -0.01524 D17 0.01016 -0.00009 0.00015 -0.00138 -0.00122 0.00894 D18 -3.09455 -0.00033 0.00051 -0.01649 -0.01598 -3.11053 D19 -3.11031 -0.00015 0.00039 -0.00322 -0.00282 -3.11313 D20 0.06817 -0.00040 0.00075 -0.01833 -0.01758 0.05059 D21 -0.01347 0.00008 -0.00013 0.00128 0.00115 -0.01232 D22 3.12946 0.00001 -0.00018 -0.00160 -0.00178 3.12767 D23 3.09166 0.00033 -0.00048 0.01621 0.01574 3.10739 D24 -0.04860 0.00026 -0.00053 0.01333 0.01280 -0.03580 D25 0.88786 -0.00016 -0.00461 -0.00539 -0.01000 0.87786 D26 -0.31572 0.00015 -0.00435 -0.00266 -0.00700 -0.32272 D27 -2.75928 0.00023 -0.00500 0.00321 -0.00179 -2.76107 D28 -2.21670 -0.00042 -0.00425 -0.02056 -0.02481 -2.24152 D29 2.86291 -0.00010 -0.00399 -0.01783 -0.02182 2.84109 D30 0.41935 -0.00003 -0.00464 -0.01196 -0.01661 0.40274 D31 2.60592 0.00036 0.00017 0.01042 0.01060 2.61652 D32 -0.02992 0.00008 0.00053 0.00282 0.00335 -0.02657 D33 -0.03008 0.00008 0.00053 0.00289 0.00341 -0.02667 D34 -2.66592 -0.00020 0.00089 -0.00471 -0.00384 -2.66976 D35 -2.21576 -0.00043 -0.00427 -0.02092 -0.02518 -2.24094 D36 0.88872 -0.00017 -0.00463 -0.00568 -0.01031 0.87842 D37 2.86377 -0.00010 -0.00401 -0.01815 -0.02215 2.84162 D38 -0.31494 0.00015 -0.00437 -0.00291 -0.00728 -0.32222 D39 0.42014 -0.00003 -0.00465 -0.01226 -0.01691 0.40322 D40 -2.75857 0.00023 -0.00501 0.00298 -0.00204 -2.76061 D41 3.09163 0.00033 -0.00048 0.01623 0.01575 3.10738 D42 -0.04866 0.00026 -0.00053 0.01337 0.01284 -0.03582 D43 -0.01342 0.00008 -0.00013 0.00123 0.00110 -0.01232 D44 3.12948 0.00001 -0.00018 -0.00162 -0.00181 3.12767 D45 -3.09452 -0.00033 0.00051 -0.01651 -0.01600 -3.11052 D46 0.06812 -0.00040 0.00075 -0.01830 -0.01755 0.05056 D47 0.01012 -0.00008 0.00015 -0.00134 -0.00118 0.00893 D48 -3.11043 -0.00015 0.00039 -0.00313 -0.00274 -3.11317 D49 0.00670 -0.00003 0.00000 -0.00032 -0.00031 0.00638 D50 -3.14049 -0.00002 -0.00004 -0.00051 -0.00055 -3.14104 D51 -3.13621 0.00005 0.00006 0.00255 0.00261 -3.13360 D52 -0.00020 0.00005 0.00002 0.00236 0.00237 0.00217 D53 0.00344 -0.00003 0.00010 -0.00050 -0.00040 0.00303 D54 3.13575 0.00006 0.00005 0.00204 0.00209 3.13784 D55 -3.13255 -0.00003 0.00014 -0.00030 -0.00016 -3.13271 D56 -0.00024 0.00005 0.00009 0.00224 0.00233 0.00209 D57 -0.00674 0.00002 -0.00007 0.00039 0.00032 -0.00641 D58 3.12912 0.00007 -0.00012 0.00192 0.00180 3.13092 D59 -3.13905 -0.00006 -0.00002 -0.00215 -0.00217 -3.14122 D60 -0.00319 -0.00001 -0.00007 -0.00062 -0.00069 -0.00388 D61 -0.00009 0.00004 -0.00005 0.00053 0.00048 0.00039 D62 3.12009 0.00010 -0.00030 0.00237 0.00207 3.12216 D63 -3.13596 -0.00002 0.00000 -0.00099 -0.00100 -3.13695 D64 -0.01578 0.00005 -0.00025 0.00084 0.00060 -0.01519 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.085434 0.001800 NO RMS Displacement 0.026270 0.001200 NO Predicted change in Energy=-4.482549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.370987 -7.244549 0.664634 2 6 0 2.609203 -6.733609 -0.388860 3 6 0 3.092303 -5.654901 -1.135226 4 6 0 4.326494 -5.084966 -0.825568 5 6 0 5.091360 -5.589301 0.235102 6 6 0 4.608409 -6.677363 0.972900 7 6 0 6.392160 -4.966601 0.602435 8 6 0 6.534932 -3.499310 0.820343 9 6 0 7.535081 -2.933270 1.765909 10 6 0 7.127827 -2.013340 2.740259 11 6 0 8.047788 -1.506006 3.659068 12 6 0 9.384469 -1.908249 3.606813 13 6 0 9.797835 -2.817632 2.628964 14 6 0 8.878823 -3.328154 1.713134 15 8 0 7.029095 -4.126421 -0.376279 16 1 0 3.004966 -8.087711 1.242970 17 1 0 1.647956 -7.177024 -0.631077 18 1 0 2.508266 -5.260429 -1.961592 19 1 0 4.718348 -4.258595 -1.410687 20 1 0 5.203575 -7.080701 1.788233 21 1 0 7.082744 -5.602595 1.158504 22 1 0 5.633694 -2.902981 0.669429 23 1 0 6.089469 -1.693795 2.777359 24 1 0 7.722095 -0.793498 4.411146 25 1 0 10.101119 -1.510940 4.319441 26 1 0 10.838021 -3.125858 2.577965 27 1 0 9.193731 -4.021060 0.938852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396863 0.000000 3 C 2.417466 1.397877 0.000000 4 C 2.792399 2.420295 1.394254 0.000000 5 C 2.425700 2.803546 2.424527 1.401568 0.000000 6 C 1.395686 2.419583 2.790735 2.418613 1.400523 7 C 3.784230 4.291358 3.792398 2.513996 1.488211 8 C 4.905263 5.228213 4.508051 3.178132 2.606621 9 C 6.094227 6.584063 5.963400 4.651943 3.920414 10 C 6.766654 7.245019 6.675763 5.476995 4.817729 11 C 7.985609 8.561061 8.047075 6.838782 6.094039 12 C 8.561219 9.227878 8.724431 7.437785 6.584024 13 C 8.047395 8.724597 8.196548 6.856397 5.963526 14 C 6.839134 7.437986 6.856437 5.500463 4.652122 15 O 4.918127 5.131573 4.290756 2.902537 2.503722 16 H 1.085986 2.157102 3.403234 3.878371 3.407475 17 H 2.156911 1.085947 2.158045 3.404277 3.889493 18 H 3.402659 2.157298 1.086089 2.151114 3.406757 19 H 3.877919 3.408566 2.160920 1.085726 2.149078 20 H 2.155852 3.404553 3.877756 3.403555 2.156173 21 H 4.088649 4.866837 4.602994 3.435315 2.195099 22 H 4.895823 4.994121 4.157947 2.950398 2.774723 23 H 6.531815 6.894703 6.323108 5.252543 4.757548 24 H 8.636234 9.190574 8.708069 7.574297 6.881849 25 H 9.566951 10.274881 9.800475 8.520039 7.642810 26 H 8.739624 9.462101 8.954328 7.604085 6.676951 27 H 6.661113 7.244085 6.648208 5.285364 4.447932 6 7 8 9 10 6 C 0.000000 7 C 2.499143 0.000000 8 C 3.719514 1.490238 0.000000 9 C 4.817935 2.606602 1.488218 0.000000 10 C 5.587856 3.719308 2.499142 1.400530 0.000000 11 C 6.766665 4.905082 3.784224 2.425696 1.395680 12 C 7.245184 5.228166 4.291358 2.803539 2.419585 13 C 6.676093 4.508161 3.792405 2.424520 2.790737 14 C 5.477370 3.178310 2.514000 1.401557 2.418617 15 O 3.766604 1.438565 1.438530 2.503718 3.766652 16 H 2.152451 4.650235 5.804540 6.882126 7.492518 17 H 3.403922 5.377266 6.286074 7.642854 8.249759 18 H 3.876796 4.663175 5.201418 6.676736 7.347880 19 H 3.397648 2.712117 2.975565 4.447610 5.298784 20 H 1.087048 2.699680 3.941533 4.757898 5.503385 21 H 2.704054 1.091149 2.199603 2.774679 3.922592 22 H 3.922916 2.199611 1.091153 2.195098 2.704113 23 H 5.503232 3.941215 2.699673 2.156182 1.087048 24 H 7.492426 5.804292 4.650231 3.407474 2.152448 25 H 8.249917 6.286025 5.377266 3.889486 3.403922 26 H 7.348298 5.201608 4.663182 3.406748 3.876799 27 H 5.299272 2.975908 2.712099 2.149054 3.397641 11 12 13 14 15 11 C 0.000000 12 C 1.396870 0.000000 13 C 2.417466 1.397869 0.000000 14 C 2.792401 2.420296 1.394261 0.000000 15 O 4.918163 5.131579 4.290728 2.902476 0.000000 16 H 8.636342 9.190841 8.708489 7.574736 5.874299 17 H 9.566798 10.274888 9.800648 8.520244 6.190941 18 H 8.739211 9.461840 8.954233 7.604032 4.923118 19 H 6.660655 7.243764 6.648034 5.285218 2.535157 20 H 6.531982 6.895025 6.323592 5.253065 4.092115 21 H 4.895525 4.994031 4.158124 2.950694 2.130147 22 H 4.088682 4.866829 4.602948 3.435251 2.130131 23 H 2.155849 3.404557 3.877759 3.403557 4.092188 24 H 1.085986 2.157106 3.403232 3.878373 5.874357 25 H 2.156916 1.085947 2.158040 3.404279 6.190950 26 H 3.402661 2.157293 1.086089 2.151119 4.923068 27 H 3.877919 3.408573 2.160940 1.085724 2.535019 16 17 18 19 20 16 H 0.000000 17 H 2.486539 0.000000 18 H 4.302261 2.486713 0.000000 19 H 4.963839 4.307241 2.488299 0.000000 20 H 2.478964 4.301717 4.963797 4.293346 0.000000 21 H 4.776108 5.934504 5.547786 3.741316 2.472374 22 H 5.841283 5.987058 4.716794 2.646211 4.346271 23 H 7.262965 7.836470 6.928460 5.098813 5.548147 24 H 9.246306 10.152269 9.367459 7.411014 7.263025 25 H 10.152535 11.316717 10.543314 8.328157 7.836784 26 H 9.367974 10.543584 9.723620 7.392079 6.929028 27 H 7.411541 8.328476 7.392162 5.060218 5.099431 21 22 23 24 25 21 H 0.000000 22 H 3.102717 0.000000 23 H 4.345802 2.472494 0.000000 24 H 5.840879 4.776168 2.478964 0.000000 25 H 5.986965 5.934496 4.301719 2.486541 0.000000 26 H 4.717117 5.547720 4.963799 4.302261 2.486710 27 H 2.646841 3.741197 4.293334 4.963839 4.307254 26 27 26 H 0.000000 27 H 2.488326 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.901853 1.191951 0.848186 2 6 0 -4.610411 0.566796 -0.180576 3 6 0 -3.983735 -0.408230 -0.962024 4 6 0 -2.653855 -0.751138 -0.721656 5 6 0 -1.936372 -0.121627 0.304662 6 6 0 -2.571787 0.846565 1.092263 7 6 0 -0.505050 -0.448738 0.547742 8 6 0 0.505074 -0.448631 -0.547913 9 6 0 1.936392 -0.121558 -0.304717 10 6 0 2.571617 0.847304 -1.091661 11 6 0 3.901658 1.192663 -0.847446 12 6 0 4.610389 0.566817 0.180788 13 6 0 3.983901 -0.408859 0.961561 14 6 0 2.654032 -0.751746 0.721059 15 8 0 0.000005 -1.679219 -0.000259 16 1 0 -4.385565 1.944276 1.464137 17 1 0 -5.646362 0.832908 -0.368383 18 1 0 -4.533391 -0.904269 -1.756638 19 1 0 -2.163915 -1.519880 -1.311397 20 1 0 -2.023808 1.328504 1.897947 21 1 0 -0.128604 -0.219700 1.545958 22 1 0 0.128650 -0.219302 -1.546076 23 1 0 2.023508 1.329773 -1.896940 24 1 0 4.385228 1.945508 -1.462873 25 1 0 5.646326 0.832908 0.368695 26 1 0 4.533687 -0.905433 1.755752 27 1 0 2.164203 -1.520954 1.310282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9220118 0.2579007 0.2541738 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8937400409 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8731125495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000826 0.000004 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13546875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1902 1702. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2111. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1188 1006. Error on total polarization charges = 0.00815 SCF Done: E(RB3LYP) = -615.950492758 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023006 0.000040049 0.000005461 2 6 -0.000142882 -0.000066004 -0.000066031 3 6 -0.000028003 -0.000052060 0.000101828 4 6 0.000343335 0.000112210 -0.000072981 5 6 -0.000509942 -0.000053841 -0.000240126 6 6 0.000124348 -0.000064332 -0.000015600 7 6 0.000518233 0.001024662 -0.000077482 8 6 -0.000158983 -0.000953359 -0.000610716 9 6 0.000477088 0.000053660 0.000288350 10 6 -0.000061991 0.000074401 -0.000103444 11 6 -0.000011133 -0.000038147 -0.000020369 12 6 0.000128181 0.000066308 0.000090703 13 6 -0.000070243 0.000030469 0.000083641 14 6 -0.000128293 -0.000073673 -0.000334040 15 8 -0.000173326 -0.000036137 0.000332584 16 1 0.000006988 0.000011660 0.000024110 17 1 0.000028832 -0.000004519 -0.000009974 18 1 0.000014768 0.000002756 -0.000008013 19 1 -0.000098306 -0.000012686 0.000162702 20 1 -0.000055721 0.000057674 0.000055237 21 1 -0.000054170 -0.000054020 0.000102208 22 1 -0.000056107 0.000032037 0.000110104 23 1 -0.000008031 -0.000070026 0.000067654 24 1 -0.000022612 -0.000014575 0.000005865 25 1 -0.000008999 0.000008159 -0.000028183 26 1 -0.000001950 -0.000000433 -0.000016585 27 1 -0.000074088 -0.000020235 0.000173096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024662 RMS 0.000220377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000737803 RMS 0.000092535 Search for a local minimum. Step number 8 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 DE= -5.11D-05 DEPred=-4.48D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 2.8597D+00 2.2015D-01 Trust test= 1.14D+00 RLast= 7.34D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00684 0.01486 0.01489 0.01863 Eigenvalues --- 0.02036 0.02070 0.02081 0.02084 0.02097 Eigenvalues --- 0.02118 0.02122 0.02151 0.02155 0.02157 Eigenvalues --- 0.02162 0.02176 0.02179 0.02188 0.02197 Eigenvalues --- 0.02546 0.02622 0.03666 0.12928 0.14383 Eigenvalues --- 0.14764 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16038 0.16079 Eigenvalues --- 0.16292 0.16717 0.21343 0.22000 0.22000 Eigenvalues --- 0.22013 0.22115 0.22826 0.23476 0.24994 Eigenvalues --- 0.25562 0.31552 0.31587 0.31733 0.33217 Eigenvalues --- 0.34956 0.35020 0.35055 0.35066 0.35161 Eigenvalues --- 0.35180 0.35183 0.35185 0.35194 0.35195 Eigenvalues --- 0.35232 0.35301 0.38163 0.41628 0.41673 Eigenvalues --- 0.41717 0.42419 0.45096 0.45152 0.46064 Eigenvalues --- 0.46126 0.46135 0.46494 0.46852 0.47231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.66392672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13637 -0.15053 0.01416 Iteration 1 RMS(Cart)= 0.00468121 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63969 0.00003 0.00003 0.00009 0.00012 2.63981 R2 2.63746 0.00000 -0.00001 -0.00002 -0.00003 2.63743 R3 2.05222 0.00000 0.00000 0.00002 0.00002 2.05223 R4 2.64160 0.00004 -0.00001 0.00007 0.00006 2.64166 R5 2.05214 -0.00002 -0.00001 -0.00006 -0.00008 2.05207 R6 2.63476 0.00011 0.00002 0.00025 0.00027 2.63502 R7 2.05241 0.00000 0.00000 0.00000 0.00001 2.05242 R8 2.64858 -0.00020 -0.00011 -0.00038 -0.00049 2.64809 R9 2.05173 -0.00013 -0.00011 -0.00032 -0.00043 2.05129 R10 2.64661 -0.00001 -0.00004 -0.00001 -0.00004 2.64656 R11 2.81231 0.00028 -0.00002 0.00109 0.00107 2.81338 R12 2.05422 -0.00001 0.00004 -0.00006 -0.00003 2.05420 R13 2.81614 -0.00074 -0.00012 -0.00251 -0.00263 2.81351 R14 2.71849 -0.00026 -0.00029 -0.00034 -0.00063 2.71787 R15 2.06197 0.00005 0.00003 0.00013 0.00017 2.06214 R16 2.81233 0.00028 -0.00002 0.00109 0.00106 2.81339 R17 2.71843 -0.00025 -0.00028 -0.00031 -0.00060 2.71783 R18 2.06198 0.00005 0.00003 0.00013 0.00016 2.06214 R19 2.64662 -0.00001 -0.00004 -0.00001 -0.00005 2.64657 R20 2.64856 -0.00020 -0.00011 -0.00037 -0.00048 2.64808 R21 2.63745 0.00000 -0.00001 -0.00002 -0.00002 2.63743 R22 2.05422 -0.00001 0.00004 -0.00006 -0.00003 2.05420 R23 2.63970 0.00003 0.00003 0.00008 0.00011 2.63981 R24 2.05222 0.00000 0.00000 0.00002 0.00002 2.05223 R25 2.64159 0.00004 -0.00001 0.00007 0.00006 2.64165 R26 2.05214 -0.00002 -0.00001 -0.00006 -0.00008 2.05207 R27 2.63477 0.00010 0.00002 0.00024 0.00026 2.63503 R28 2.05241 0.00000 0.00000 0.00000 0.00001 2.05242 R29 2.05172 -0.00013 -0.00011 -0.00032 -0.00043 2.05129 A1 2.09606 0.00001 0.00004 0.00003 0.00007 2.09613 A2 2.09650 0.00002 0.00004 0.00006 0.00010 2.09660 A3 2.09061 -0.00003 -0.00008 -0.00010 -0.00017 2.09043 A4 2.09032 -0.00008 -0.00005 -0.00025 -0.00029 2.09003 A5 2.09624 0.00004 0.00004 0.00011 0.00015 2.09638 A6 2.09660 0.00004 0.00001 0.00015 0.00015 2.09676 A7 2.09761 0.00007 0.00003 0.00035 0.00038 2.09798 A8 2.09518 -0.00002 0.00001 -0.00015 -0.00014 2.09504 A9 2.09039 -0.00005 -0.00003 -0.00021 -0.00024 2.09015 A10 2.09908 -0.00008 -0.00004 -0.00042 -0.00046 2.09863 A11 2.10705 0.00005 0.00003 0.00029 0.00032 2.10737 A12 2.07689 0.00003 0.00002 0.00016 0.00017 2.07706 A13 2.08293 0.00010 0.00009 0.00037 0.00046 2.08339 A14 2.10974 -0.00001 -0.00005 0.00001 -0.00005 2.10969 A15 2.09030 -0.00009 0.00001 -0.00038 -0.00037 2.08993 A16 2.10029 -0.00001 -0.00006 -0.00007 -0.00013 2.10016 A17 2.09474 0.00000 -0.00002 0.00004 0.00001 2.09475 A18 2.08815 0.00001 0.00009 0.00004 0.00012 2.08828 A19 2.13153 0.00000 0.00003 0.00061 0.00064 2.13217 A20 2.05268 -0.00004 -0.00051 -0.00006 -0.00057 2.05211 A21 2.02095 -0.00003 -0.00004 -0.00059 -0.00063 2.02032 A22 2.02499 0.00001 0.00054 -0.00100 -0.00046 2.02453 A23 1.98987 0.00002 -0.00016 0.00147 0.00131 1.99117 A24 2.13150 0.00000 0.00003 0.00061 0.00064 2.13214 A25 2.02500 0.00001 0.00054 -0.00100 -0.00046 2.02454 A26 2.05270 -0.00004 -0.00051 -0.00007 -0.00058 2.05212 A27 2.02093 -0.00003 -0.00004 -0.00058 -0.00062 2.02031 A28 1.98988 0.00002 -0.00016 0.00147 0.00130 1.99119 A29 2.09028 -0.00009 0.00002 -0.00036 -0.00035 2.08993 A30 2.10975 -0.00001 -0.00006 0.00000 -0.00007 2.10968 A31 2.08294 0.00010 0.00009 0.00036 0.00045 2.08339 A32 2.10028 -0.00001 -0.00006 -0.00007 -0.00013 2.10015 A33 2.08816 0.00001 0.00009 0.00003 0.00012 2.08828 A34 2.09474 -0.00001 -0.00002 0.00003 0.00001 2.09475 A35 2.09607 0.00001 0.00004 0.00003 0.00007 2.09613 A36 2.09061 -0.00003 -0.00008 -0.00010 -0.00017 2.09044 A37 2.09649 0.00002 0.00004 0.00006 0.00010 2.09660 A38 2.09032 -0.00008 -0.00005 -0.00025 -0.00030 2.09003 A39 2.09624 0.00004 0.00004 0.00011 0.00015 2.09638 A40 2.09661 0.00004 0.00001 0.00015 0.00016 2.09676 A41 2.09761 0.00007 0.00003 0.00035 0.00038 2.09798 A42 2.09519 -0.00002 0.00001 -0.00015 -0.00014 2.09504 A43 2.09038 -0.00005 -0.00003 -0.00020 -0.00024 2.09015 A44 2.09908 -0.00008 -0.00004 -0.00041 -0.00045 2.09863 A45 2.07687 0.00003 0.00002 0.00017 0.00018 2.07705 A46 2.10707 0.00005 0.00003 0.00028 0.00030 2.10737 D1 0.00304 -0.00003 -0.00011 -0.00174 -0.00185 0.00119 D2 3.13784 -0.00001 0.00026 -0.00107 -0.00081 3.13704 D3 -3.13270 -0.00003 -0.00010 -0.00168 -0.00178 -3.13448 D4 0.00210 -0.00001 0.00027 -0.00101 -0.00074 0.00137 D5 0.00638 0.00001 -0.00005 0.00048 0.00044 0.00682 D6 -3.13361 -0.00002 0.00033 -0.00148 -0.00115 -3.13476 D7 -3.14104 0.00001 -0.00006 0.00043 0.00037 -3.14068 D8 0.00215 -0.00002 0.00031 -0.00154 -0.00122 0.00093 D9 -0.00642 0.00003 0.00008 0.00152 0.00160 -0.00482 D10 3.13092 0.00003 0.00031 0.00095 0.00126 3.13218 D11 -3.14122 0.00001 -0.00028 0.00084 0.00056 -3.14066 D12 -0.00388 0.00001 -0.00006 0.00028 0.00022 -0.00366 D13 0.00039 0.00000 0.00009 -0.00004 0.00006 0.00045 D14 3.12212 0.00004 0.00044 0.00168 0.00212 3.12423 D15 -3.13696 0.00001 -0.00013 0.00053 0.00040 -3.13656 D16 -0.01524 0.00005 0.00022 0.00224 0.00246 -0.01278 D17 0.00894 -0.00003 -0.00025 -0.00121 -0.00146 0.00748 D18 -3.11053 -0.00004 -0.00244 -0.00082 -0.00326 -3.11379 D19 -3.11313 -0.00007 -0.00059 -0.00290 -0.00348 -3.11661 D20 0.05059 -0.00008 -0.00278 -0.00251 -0.00529 0.04530 D21 -0.01232 0.00002 0.00022 0.00099 0.00121 -0.01111 D22 3.12767 0.00005 -0.00015 0.00294 0.00279 3.13047 D23 3.10739 0.00004 0.00239 0.00061 0.00300 3.11039 D24 -0.03580 0.00007 0.00202 0.00256 0.00458 -0.03121 D25 0.87786 0.00005 0.00099 -0.00215 -0.00116 0.87669 D26 -0.32272 -0.00006 0.00126 -0.00290 -0.00163 -0.32436 D27 -2.76107 0.00001 0.00230 -0.00461 -0.00231 -2.76338 D28 -2.24152 0.00003 -0.00122 -0.00177 -0.00299 -2.24450 D29 2.84109 -0.00007 -0.00094 -0.00252 -0.00346 2.83763 D30 0.40274 -0.00001 0.00010 -0.00423 -0.00413 0.39861 D31 2.61652 0.00001 0.00136 0.00027 0.00163 2.61815 D32 -0.02657 0.00006 0.00019 0.00259 0.00277 -0.02379 D33 -0.02667 0.00007 0.00020 0.00262 0.00281 -0.02385 D34 -2.66976 0.00012 -0.00097 0.00494 0.00396 -2.66580 D35 -2.24094 0.00003 -0.00126 -0.00197 -0.00323 -2.24417 D36 0.87842 0.00005 0.00095 -0.00236 -0.00141 0.87701 D37 2.84162 -0.00007 -0.00098 -0.00270 -0.00368 2.83794 D38 -0.32222 -0.00006 0.00123 -0.00308 -0.00185 -0.32406 D39 0.40322 -0.00001 0.00007 -0.00440 -0.00433 0.39889 D40 -2.76061 0.00001 0.00228 -0.00478 -0.00251 -2.76311 D41 3.10738 0.00004 0.00239 0.00062 0.00301 3.11039 D42 -0.03582 0.00007 0.00202 0.00257 0.00459 -0.03123 D43 -0.01232 0.00002 0.00022 0.00100 0.00122 -0.01110 D44 3.12767 0.00005 -0.00015 0.00295 0.00280 3.13047 D45 -3.11052 -0.00004 -0.00244 -0.00083 -0.00327 -3.11379 D46 0.05056 -0.00008 -0.00278 -0.00250 -0.00528 0.04529 D47 0.00893 -0.00003 -0.00024 -0.00122 -0.00146 0.00747 D48 -3.11317 -0.00007 -0.00057 -0.00289 -0.00347 -3.11664 D49 0.00638 0.00001 -0.00004 0.00047 0.00043 0.00681 D50 -3.14104 0.00001 -0.00006 0.00042 0.00036 -3.14068 D51 -3.13360 -0.00002 0.00033 -0.00149 -0.00116 -3.13476 D52 0.00217 -0.00002 0.00032 -0.00154 -0.00123 0.00094 D53 0.00303 -0.00003 -0.00011 -0.00174 -0.00184 0.00119 D54 3.13784 -0.00001 0.00026 -0.00106 -0.00080 3.13704 D55 -3.13271 -0.00003 -0.00009 -0.00168 -0.00177 -3.13449 D56 0.00209 -0.00001 0.00027 -0.00100 -0.00073 0.00136 D57 -0.00641 0.00003 0.00008 0.00152 0.00160 -0.00481 D58 3.13092 0.00003 0.00031 0.00096 0.00127 3.13219 D59 -3.14122 0.00001 -0.00029 0.00084 0.00056 -3.14066 D60 -0.00388 0.00001 -0.00006 0.00028 0.00022 -0.00366 D61 0.00039 0.00000 0.00009 -0.00004 0.00006 0.00045 D62 3.12216 0.00004 0.00043 0.00166 0.00210 3.12426 D63 -3.13695 0.00001 -0.00013 0.00053 0.00039 -3.13656 D64 -0.01519 0.00005 0.00021 0.00223 0.00243 -0.01276 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.015259 0.001800 NO RMS Displacement 0.004682 0.001200 NO Predicted change in Energy=-4.486441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.371174 -7.247832 0.660218 2 6 0 2.610242 -6.736922 -0.393990 3 6 0 3.091880 -5.654760 -1.136349 4 6 0 4.324347 -5.082482 -0.823522 5 6 0 5.088686 -5.588316 0.236468 6 6 0 4.606898 -6.678678 0.971579 7 6 0 6.389961 -4.966040 0.605121 8 6 0 6.533958 -3.500375 0.823632 9 6 0 7.535524 -2.934635 1.768764 10 6 0 7.129688 -2.011880 2.740993 11 6 0 8.051080 -1.502040 3.656956 12 6 0 9.387810 -1.904182 3.603608 13 6 0 9.798958 -2.817760 2.628691 14 6 0 8.878504 -3.331164 1.715713 15 8 0 7.027489 -4.126585 -0.373342 16 1 0 3.005914 -8.092573 1.236742 17 1 0 1.650683 -7.182271 -0.639151 18 1 0 2.508136 -5.259421 -1.962512 19 1 0 4.714057 -4.252293 -1.404224 20 1 0 5.200854 -7.081322 1.788119 21 1 0 7.079027 -5.602710 1.162471 22 1 0 5.632454 -2.903740 0.674903 23 1 0 6.091129 -1.693221 2.779656 24 1 0 7.726358 -0.787588 4.407621 25 1 0 10.105762 -1.504421 4.313489 26 1 0 10.838852 -3.126937 2.577435 27 1 0 9.191324 -4.028713 0.945082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.417340 1.397907 0.000000 4 C 2.792626 2.420707 1.394395 0.000000 5 C 2.425574 2.803473 2.424103 1.401306 0.000000 6 C 1.395670 2.419670 2.790528 2.418691 1.400500 7 C 3.784533 4.291914 3.792676 2.514228 1.488774 8 C 4.906459 5.230047 4.508969 3.177824 2.606352 9 C 6.097077 6.587358 5.965294 4.652403 3.921347 10 C 6.772832 7.251175 6.678941 5.477619 4.819671 11 C 7.993502 8.568364 8.050746 6.839794 6.096980 12 C 8.568434 9.234262 8.727701 7.439068 6.587332 13 C 8.050890 8.727776 8.198109 6.856975 5.965347 14 C 6.839959 7.439163 6.856994 5.500471 4.652485 15 O 4.917221 5.130921 4.290281 2.902305 2.503493 16 H 1.085994 2.157229 3.403216 3.878608 3.407315 17 H 2.157023 1.085907 2.158134 3.404642 3.889379 18 H 3.402547 2.157242 1.086092 2.151099 3.406306 19 H 3.877952 3.408811 2.161049 1.085497 2.148761 20 H 2.155833 3.404627 3.877545 3.403570 2.156217 21 H 4.087402 4.866112 4.602675 3.435559 2.195255 22 H 4.897422 4.996958 4.159719 2.950143 2.773961 23 H 6.537880 6.901270 6.326483 5.252761 4.758620 24 H 8.645542 9.199168 8.712253 7.575266 6.884970 25 H 9.575376 10.282132 9.804110 8.521512 7.646656 26 H 8.742066 9.464216 8.955314 7.604567 6.678541 27 H 6.657178 7.241419 6.646773 5.284492 4.445912 6 7 8 9 10 6 C 0.000000 7 C 2.499347 0.000000 8 C 3.719821 1.488844 0.000000 9 C 4.819773 2.606335 1.488781 0.000000 10 C 5.592344 3.719705 2.499357 1.400503 0.000000 11 C 6.772830 4.906353 3.784538 2.425571 1.395667 12 C 7.251243 5.230009 4.291919 2.803471 2.419673 13 C 6.679087 4.509013 3.792680 2.424102 2.790530 14 C 5.477792 3.177905 2.514227 1.401302 2.418691 15 O 3.765801 1.438234 1.438214 2.503491 3.765835 16 H 2.152338 4.650369 5.805691 6.885110 7.499541 17 H 3.404007 5.377793 6.288281 7.646687 8.256986 18 H 3.876594 4.663409 5.202315 6.678448 7.350389 19 H 3.397539 2.712113 2.973342 4.445756 5.295049 20 H 1.087034 2.699606 3.940886 4.758788 5.507051 21 H 2.702882 1.091237 2.198119 2.773915 3.922800 22 H 3.923002 2.198129 1.091239 2.195259 2.702934 23 H 5.506984 3.940716 2.699617 2.156221 1.087034 24 H 7.499491 5.805551 4.650377 3.407315 2.152337 25 H 8.257046 6.288240 5.377798 3.889378 3.404008 26 H 7.350571 5.202398 4.663410 3.406304 3.876596 27 H 5.295280 2.973514 2.712099 2.148751 3.397536 11 12 13 14 15 11 C 0.000000 12 C 1.396930 0.000000 13 C 2.417339 1.397903 0.000000 14 C 2.792624 2.420706 1.394399 0.000000 15 O 4.917243 5.130919 4.290253 2.902259 0.000000 16 H 8.645592 9.199285 8.712441 7.575470 5.873201 17 H 9.575314 10.282139 9.804190 8.521608 6.190146 18 H 8.741885 9.464102 8.955274 7.604544 4.922735 19 H 6.656963 7.241269 6.646691 5.284421 2.535840 20 H 6.537944 6.901404 6.326695 5.253002 4.091329 21 H 4.897227 4.996873 4.159780 2.950274 2.130803 22 H 4.087438 4.866120 4.602655 3.435523 2.130795 23 H 2.155832 3.404630 3.877548 3.403570 4.091385 24 H 1.085994 2.157230 3.403214 3.878607 5.873239 25 H 2.157026 1.085907 2.158132 3.404643 6.190145 26 H 3.402548 2.157240 1.086092 2.151101 4.922690 27 H 3.877950 3.408812 2.161056 1.085496 2.535745 16 17 18 19 20 16 H 0.000000 17 H 2.486821 0.000000 18 H 4.302297 2.486737 0.000000 19 H 4.963891 4.307478 2.488389 0.000000 20 H 2.478792 4.301808 4.963596 4.293184 0.000000 21 H 4.774430 5.933614 5.547649 3.742276 2.470882 22 H 5.842805 5.990582 4.718745 2.642880 4.344850 23 H 7.269859 7.844455 6.931361 5.094117 5.550438 24 H 9.257422 10.162466 9.370470 7.406462 7.269872 25 H 10.162576 11.324972 10.545716 8.325474 7.844580 26 H 9.370695 10.545834 9.724167 7.391424 6.931608 27 H 7.406708 8.325623 7.391464 5.061140 5.094407 21 22 23 24 25 21 H 0.000000 22 H 3.100764 0.000000 23 H 4.344575 2.470976 0.000000 24 H 5.842554 4.774486 2.478793 0.000000 25 H 5.990494 5.933623 4.301809 2.486820 0.000000 26 H 4.718883 5.547614 4.963598 4.302296 2.486738 27 H 2.643203 3.742207 4.293179 4.963889 4.307483 26 27 26 H 0.000000 27 H 2.488398 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.905579 1.188316 0.849183 2 6 0 -4.613655 0.561959 -0.179265 3 6 0 -3.984254 -0.409300 -0.963264 4 6 0 -2.653003 -0.748783 -0.724812 5 6 0 -1.937211 -0.119322 0.302358 6 6 0 -2.574364 0.846311 1.091655 7 6 0 -0.505273 -0.445413 0.546631 8 6 0 0.505289 -0.445403 -0.546722 9 6 0 1.937223 -0.119306 -0.302397 10 6 0 2.574287 0.846635 -1.091393 11 6 0 3.905487 1.188638 -0.848851 12 6 0 4.613640 0.561977 0.179365 13 6 0 3.984326 -0.409578 0.963060 14 6 0 2.653084 -0.749063 0.724537 15 8 0 0.000003 -1.675987 -0.000087 16 1 0 -4.390509 1.938943 1.466261 17 1 0 -5.650692 0.824833 -0.365399 18 1 0 -4.532983 -0.905511 -1.758417 19 1 0 -2.160483 -1.513080 -1.317753 20 1 0 -2.026499 1.329954 1.896377 21 1 0 -0.129933 -0.214308 1.544883 22 1 0 0.129969 -0.214228 -1.544969 23 1 0 2.026366 1.330513 -1.895936 24 1 0 4.390353 1.939504 -1.465689 25 1 0 5.650666 0.824856 0.365551 26 1 0 4.533110 -0.906020 1.758030 27 1 0 2.160618 -1.513572 1.317248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9266778 0.2576178 0.2540241 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8613851009 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8407574970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000102 0.000003 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13585152. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1916 842. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1287 1133. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950497041 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002843 -0.000004102 0.000004260 2 6 -0.000021101 0.000036948 0.000008066 3 6 -0.000018748 -0.000018922 0.000008303 4 6 0.000049357 -0.000002328 0.000044451 5 6 -0.000052421 -0.000048935 -0.000034317 6 6 0.000004966 0.000001830 -0.000003666 7 6 0.000174092 0.000201879 0.000060760 8 6 -0.000136375 -0.000192018 -0.000130782 9 6 0.000051585 0.000050503 0.000030149 10 6 0.000000935 -0.000001120 -0.000008797 11 6 -0.000003427 0.000003606 0.000001542 12 6 0.000006528 -0.000037895 0.000017263 13 6 0.000002449 0.000014264 0.000020631 14 6 -0.000063216 -0.000001486 -0.000013185 15 8 -0.000078797 -0.000016668 0.000151189 16 1 -0.000000326 0.000001334 0.000003068 17 1 0.000009115 -0.000003007 -0.000013171 18 1 0.000000048 0.000010025 -0.000002854 19 1 -0.000008724 0.000006603 -0.000028585 20 1 -0.000005722 -0.000002318 -0.000006329 21 1 -0.000006716 -0.000089981 -0.000065895 22 1 0.000050263 0.000097141 -0.000017574 23 1 0.000008113 0.000002746 0.000001528 24 1 -0.000002364 -0.000001816 0.000001646 25 1 0.000005263 0.000005724 -0.000014441 26 1 0.000003048 -0.000009432 -0.000003110 27 1 0.000029331 -0.000002575 -0.000010150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201879 RMS 0.000053351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108963 RMS 0.000023783 Search for a local minimum. Step number 9 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 DE= -4.28D-06 DEPred=-4.49D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.8597D+00 5.9336D-02 Trust test= 9.55D-01 RLast= 1.98D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00684 0.01489 0.01552 0.01843 Eigenvalues --- 0.02036 0.02070 0.02081 0.02084 0.02114 Eigenvalues --- 0.02118 0.02122 0.02155 0.02157 0.02162 Eigenvalues --- 0.02166 0.02175 0.02179 0.02197 0.02263 Eigenvalues --- 0.02625 0.02638 0.03633 0.13067 0.14347 Eigenvalues --- 0.14376 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16139 Eigenvalues --- 0.16285 0.16774 0.21346 0.22000 0.22000 Eigenvalues --- 0.22024 0.22027 0.22718 0.23477 0.24995 Eigenvalues --- 0.25567 0.30466 0.31581 0.31733 0.33203 Eigenvalues --- 0.34956 0.35026 0.35055 0.35132 0.35167 Eigenvalues --- 0.35180 0.35183 0.35185 0.35193 0.35194 Eigenvalues --- 0.35232 0.35302 0.37177 0.41627 0.41674 Eigenvalues --- 0.41714 0.42132 0.45081 0.45097 0.46064 Eigenvalues --- 0.46127 0.46135 0.46486 0.46852 0.47257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.16905853D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89371 0.13853 -0.03705 0.00482 Iteration 1 RMS(Cart)= 0.00043393 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63981 0.00001 0.00000 0.00002 0.00002 2.63983 R2 2.63743 0.00000 0.00000 -0.00001 0.00000 2.63743 R3 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R4 2.64166 -0.00001 -0.00001 -0.00002 -0.00003 2.64163 R5 2.05207 0.00000 0.00000 -0.00002 -0.00001 2.05205 R6 2.63502 0.00001 -0.00002 0.00006 0.00004 2.63507 R7 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R8 2.64809 -0.00003 0.00002 -0.00010 -0.00008 2.64801 R9 2.05129 0.00002 0.00002 0.00000 0.00002 2.05131 R10 2.64656 0.00000 0.00000 0.00000 0.00000 2.64656 R11 2.81338 0.00005 -0.00011 0.00031 0.00020 2.81358 R12 2.05420 -0.00001 0.00001 -0.00002 -0.00001 2.05418 R13 2.81351 -0.00003 0.00023 -0.00038 -0.00015 2.81336 R14 2.71787 -0.00010 0.00001 -0.00030 -0.00029 2.71758 R15 2.06214 0.00002 -0.00001 0.00004 0.00004 2.06218 R16 2.81339 0.00004 -0.00011 0.00031 0.00020 2.81359 R17 2.71783 -0.00010 0.00000 -0.00028 -0.00028 2.71755 R18 2.06214 0.00001 -0.00001 0.00004 0.00004 2.06218 R19 2.64657 0.00000 0.00000 0.00000 0.00000 2.64656 R20 2.64808 -0.00002 0.00002 -0.00009 -0.00007 2.64800 R21 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R22 2.05420 -0.00001 0.00001 -0.00002 -0.00001 2.05418 R23 2.63981 0.00001 0.00000 0.00002 0.00002 2.63983 R24 2.05223 0.00000 0.00000 0.00001 0.00001 2.05224 R25 2.64165 -0.00001 -0.00001 -0.00002 -0.00002 2.64163 R26 2.05207 0.00000 0.00000 -0.00002 -0.00001 2.05205 R27 2.63503 0.00001 -0.00002 0.00006 0.00004 2.63507 R28 2.05242 0.00000 0.00000 0.00001 0.00001 2.05243 R29 2.05129 0.00002 0.00002 0.00000 0.00002 2.05131 A1 2.09613 -0.00001 0.00000 -0.00001 -0.00001 2.09612 A2 2.09660 0.00001 0.00000 0.00005 0.00004 2.09664 A3 2.09043 0.00000 0.00000 -0.00003 -0.00003 2.09041 A4 2.09003 0.00000 0.00002 -0.00005 -0.00003 2.09000 A5 2.09638 0.00001 -0.00001 0.00004 0.00004 2.09642 A6 2.09676 0.00000 -0.00001 0.00001 -0.00001 2.09675 A7 2.09798 0.00001 -0.00003 0.00008 0.00004 2.09803 A8 2.09504 0.00000 0.00001 0.00000 0.00002 2.09506 A9 2.09015 -0.00001 0.00002 -0.00008 -0.00006 2.09009 A10 2.09863 0.00000 0.00003 -0.00007 -0.00003 2.09859 A11 2.10737 -0.00002 -0.00002 -0.00011 -0.00012 2.10724 A12 2.07706 0.00003 -0.00002 0.00018 0.00016 2.07722 A13 2.08339 0.00000 -0.00002 0.00003 0.00001 2.08340 A14 2.10969 -0.00001 -0.00001 0.00001 -0.00001 2.10968 A15 2.08993 0.00000 0.00004 -0.00005 -0.00001 2.08992 A16 2.10016 0.00000 -0.00001 0.00002 0.00002 2.10018 A17 2.09475 -0.00001 0.00000 -0.00004 -0.00004 2.09471 A18 2.08828 0.00000 0.00001 0.00002 0.00003 2.08830 A19 2.13217 -0.00003 -0.00005 -0.00004 -0.00009 2.13208 A20 2.05211 0.00000 -0.00005 0.00001 -0.00005 2.05206 A21 2.02032 -0.00006 0.00005 -0.00045 -0.00040 2.01992 A22 2.02453 0.00011 0.00018 0.00079 0.00097 2.02549 A23 1.99117 0.00003 -0.00020 -0.00015 -0.00035 1.99082 A24 2.13214 -0.00003 -0.00005 -0.00003 -0.00008 2.13206 A25 2.02454 0.00011 0.00018 0.00078 0.00096 2.02550 A26 2.05212 0.00000 -0.00005 0.00000 -0.00005 2.05207 A27 2.02031 -0.00006 0.00005 -0.00045 -0.00039 2.01992 A28 1.99119 0.00003 -0.00020 -0.00016 -0.00035 1.99083 A29 2.08993 0.00000 0.00004 -0.00005 -0.00001 2.08992 A30 2.10968 -0.00001 -0.00001 0.00001 0.00000 2.10968 A31 2.08339 0.00000 -0.00002 0.00003 0.00001 2.08341 A32 2.10015 0.00000 -0.00001 0.00003 0.00002 2.10017 A33 2.08828 0.00000 0.00001 0.00002 0.00002 2.08830 A34 2.09475 -0.00001 0.00000 -0.00005 -0.00005 2.09471 A35 2.09613 -0.00001 0.00000 -0.00002 -0.00001 2.09612 A36 2.09044 0.00000 0.00000 -0.00003 -0.00003 2.09041 A37 2.09660 0.00001 0.00000 0.00005 0.00004 2.09664 A38 2.09003 0.00000 0.00002 -0.00005 -0.00003 2.09000 A39 2.09638 0.00001 -0.00001 0.00004 0.00004 2.09642 A40 2.09676 0.00000 -0.00001 0.00001 -0.00001 2.09675 A41 2.09798 0.00001 -0.00003 0.00008 0.00004 2.09803 A42 2.09504 0.00000 0.00001 0.00000 0.00002 2.09506 A43 2.09015 -0.00001 0.00002 -0.00008 -0.00006 2.09009 A44 2.09863 0.00000 0.00003 -0.00007 -0.00003 2.09859 A45 2.07705 0.00003 -0.00002 0.00018 0.00016 2.07721 A46 2.10737 -0.00002 -0.00002 -0.00011 -0.00013 2.10725 D1 0.00119 0.00000 0.00017 -0.00009 0.00007 0.00126 D2 3.13704 -0.00001 0.00014 -0.00049 -0.00034 3.13670 D3 -3.13448 0.00000 0.00016 -0.00011 0.00005 -3.13443 D4 0.00137 -0.00001 0.00014 -0.00050 -0.00036 0.00100 D5 0.00682 0.00000 -0.00006 0.00007 0.00001 0.00683 D6 -3.13476 0.00000 0.00020 -0.00040 -0.00020 -3.13496 D7 -3.14068 0.00000 -0.00005 0.00009 0.00003 -3.14064 D8 0.00093 0.00000 0.00020 -0.00038 -0.00017 0.00076 D9 -0.00482 0.00000 -0.00015 0.00009 -0.00006 -0.00488 D10 3.13218 0.00000 -0.00005 -0.00005 -0.00011 3.13208 D11 -3.14066 0.00001 -0.00013 0.00048 0.00035 -3.14031 D12 -0.00366 0.00001 -0.00003 0.00034 0.00031 -0.00335 D13 0.00045 0.00000 0.00002 -0.00006 -0.00004 0.00041 D14 3.12423 0.00000 -0.00011 0.00020 0.00009 3.12433 D15 -3.13656 0.00000 -0.00007 0.00008 0.00001 -3.13655 D16 -0.01278 0.00000 -0.00020 0.00033 0.00014 -0.01264 D17 0.00748 0.00001 0.00009 0.00003 0.00012 0.00760 D18 -3.11379 0.00001 -0.00026 0.00063 0.00037 -3.11342 D19 -3.11661 0.00001 0.00021 -0.00021 0.00000 -3.11662 D20 0.04530 0.00001 -0.00013 0.00038 0.00025 0.04555 D21 -0.01111 -0.00001 -0.00007 -0.00004 -0.00011 -0.01122 D22 3.13047 0.00000 -0.00032 0.00042 0.00010 3.13057 D23 3.11039 -0.00001 0.00027 -0.00063 -0.00036 3.11004 D24 -0.03121 -0.00001 0.00002 -0.00017 -0.00015 -0.03136 D25 0.87669 -0.00003 0.00060 -0.00090 -0.00029 0.87640 D26 -0.32436 0.00000 0.00070 -0.00091 -0.00021 -0.32457 D27 -2.76338 0.00003 0.00105 -0.00003 0.00102 -2.76236 D28 -2.24450 -0.00003 0.00026 -0.00030 -0.00004 -2.24454 D29 2.83763 0.00000 0.00036 -0.00031 0.00004 2.83768 D30 0.39861 0.00003 0.00071 0.00057 0.00127 0.39989 D31 2.61815 -0.00002 0.00014 -0.00006 0.00008 2.61823 D32 -0.02379 -0.00003 -0.00028 -0.00062 -0.00090 -0.02469 D33 -0.02385 -0.00003 -0.00028 -0.00060 -0.00088 -0.02473 D34 -2.66580 -0.00004 -0.00070 -0.00116 -0.00186 -2.66765 D35 -2.24417 -0.00003 0.00027 -0.00044 -0.00017 -2.24434 D36 0.87701 -0.00003 0.00062 -0.00103 -0.00041 0.87659 D37 2.83794 0.00000 0.00037 -0.00044 -0.00007 2.83787 D38 -0.32406 0.00000 0.00072 -0.00104 -0.00032 -0.32438 D39 0.39889 0.00003 0.00072 0.00045 0.00117 0.40006 D40 -2.76311 0.00003 0.00107 -0.00015 0.00092 -2.76219 D41 3.11039 -0.00001 0.00027 -0.00063 -0.00036 3.11003 D42 -0.03123 -0.00001 0.00002 -0.00016 -0.00014 -0.03137 D43 -0.01110 -0.00001 -0.00007 -0.00004 -0.00011 -0.01122 D44 3.13047 0.00000 -0.00032 0.00043 0.00010 3.13057 D45 -3.11379 0.00001 -0.00026 0.00063 0.00037 -3.11341 D46 0.04529 0.00001 -0.00013 0.00039 0.00026 0.04554 D47 0.00747 0.00001 0.00009 0.00003 0.00012 0.00760 D48 -3.11664 0.00001 0.00021 -0.00021 0.00001 -3.11663 D49 0.00681 0.00000 -0.00006 0.00007 0.00001 0.00683 D50 -3.14068 0.00000 -0.00005 0.00008 0.00003 -3.14064 D51 -3.13476 0.00000 0.00020 -0.00040 -0.00020 -3.13496 D52 0.00094 0.00000 0.00020 -0.00038 -0.00018 0.00076 D53 0.00119 0.00000 0.00017 -0.00009 0.00007 0.00126 D54 3.13704 -0.00001 0.00014 -0.00049 -0.00034 3.13670 D55 -3.13449 0.00000 0.00016 -0.00011 0.00005 -3.13443 D56 0.00136 -0.00001 0.00014 -0.00050 -0.00037 0.00100 D57 -0.00481 0.00000 -0.00015 0.00009 -0.00006 -0.00487 D58 3.13219 0.00000 -0.00005 -0.00005 -0.00011 3.13208 D59 -3.14066 0.00001 -0.00013 0.00048 0.00036 -3.14031 D60 -0.00366 0.00001 -0.00003 0.00034 0.00031 -0.00335 D61 0.00045 0.00000 0.00002 -0.00006 -0.00004 0.00041 D62 3.12426 0.00000 -0.00010 0.00019 0.00008 3.12434 D63 -3.13656 0.00000 -0.00007 0.00008 0.00001 -3.13655 D64 -0.01276 0.00000 -0.00020 0.00033 0.00013 -0.01263 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.686304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.371326 -7.247871 0.660376 2 6 0 2.610133 -6.736775 -0.393567 3 6 0 3.091722 -5.654637 -1.135963 4 6 0 4.324351 -5.082486 -0.823441 5 6 0 5.088853 -5.588432 0.236322 6 6 0 4.607181 -6.678845 0.971435 7 6 0 6.390163 -4.965992 0.605008 8 6 0 6.533896 -3.500370 0.823440 9 6 0 7.535513 -2.934482 1.768594 10 6 0 7.129635 -2.011641 2.740722 11 6 0 8.050886 -1.501995 3.656932 12 6 0 9.387553 -1.904418 3.603918 13 6 0 9.798731 -2.817998 2.629033 14 6 0 8.878404 -3.331206 1.715785 15 8 0 7.027465 -4.126529 -0.373367 16 1 0 3.006185 -8.092634 1.236950 17 1 0 1.650614 -7.182189 -0.638735 18 1 0 2.507855 -5.259182 -1.961992 19 1 0 4.713839 -4.252249 -1.404243 20 1 0 5.201225 -7.081533 1.787881 21 1 0 7.079510 -5.603338 1.161275 22 1 0 5.633025 -2.902910 0.674047 23 1 0 6.091107 -1.692890 2.779269 24 1 0 7.726074 -0.787498 4.407521 25 1 0 10.105496 -1.504597 4.313762 26 1 0 10.838587 -3.127347 2.577935 27 1 0 9.191420 -4.028817 0.945276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396935 0.000000 3 C 2.417314 1.397892 0.000000 4 C 2.792644 2.420745 1.394418 0.000000 5 C 2.425584 2.803481 2.424063 1.401265 0.000000 6 C 1.395667 2.419667 2.790475 2.418664 1.400500 7 C 3.784628 4.292021 3.792746 2.514283 1.488881 8 C 4.906342 5.229850 4.508735 3.177640 2.606311 9 C 6.097042 6.587240 5.965146 4.652325 3.921409 10 C 6.772800 7.250969 6.678686 5.477497 4.819776 11 C 7.993292 8.568037 8.050440 6.839644 6.096981 12 C 8.568075 9.233904 8.727434 7.438928 6.587221 13 C 8.050523 8.727477 8.197908 6.856845 5.965175 14 C 6.839741 7.438984 6.856857 5.500368 4.652373 15 O 4.917190 5.130947 4.290308 2.902284 2.503418 16 H 1.085998 2.157266 3.403214 3.878629 3.407314 17 H 2.157047 1.085899 2.158111 3.404664 3.889380 18 H 3.402540 2.157243 1.086098 2.151087 3.406250 19 H 3.877981 3.408800 2.161002 1.085507 2.148831 20 H 2.155799 3.404604 3.877487 3.403543 2.156227 21 H 4.087299 4.865958 4.602433 3.435300 2.195102 22 H 4.898383 4.997619 4.160092 2.950535 2.774844 23 H 6.537946 6.901076 6.326200 5.252649 4.758818 24 H 8.645307 9.198760 8.711858 7.575065 6.884969 25 H 9.575044 10.281785 9.803845 8.521373 7.646564 26 H 8.741609 9.463892 8.955119 7.604420 6.678288 27 H 6.657098 7.241469 6.646891 5.284594 4.445904 6 7 8 9 10 6 C 0.000000 7 C 2.499431 0.000000 8 C 3.719789 1.488765 0.000000 9 C 4.819838 2.606299 1.488886 0.000000 10 C 5.592489 3.719716 2.499438 1.400501 0.000000 11 C 6.772796 4.906274 3.784632 2.425582 1.395666 12 C 7.251005 5.229823 4.292025 2.803480 2.419669 13 C 6.678769 4.508757 3.792749 2.424063 2.790476 14 C 5.477598 3.177687 2.514282 1.401262 2.418665 15 O 3.765712 1.438079 1.438066 2.503414 3.765732 16 H 2.152321 4.650435 5.805568 6.885055 7.499509 17 H 3.404012 5.377894 6.288098 7.646586 8.256813 18 H 3.876546 4.663449 5.202024 6.678236 7.350026 19 H 3.397586 2.712301 2.973298 4.445812 5.295010 20 H 1.087028 2.699681 3.940924 4.758918 5.507311 21 H 2.702806 1.091257 2.198704 2.774809 3.923958 22 H 3.924090 2.198712 1.091258 2.195105 2.702840 23 H 5.507272 3.940818 2.699688 2.156229 1.087028 24 H 7.499476 5.805478 4.650441 3.407314 2.152321 25 H 8.256843 6.288070 5.377898 3.889379 3.404012 26 H 7.350129 5.202070 4.663450 3.406249 3.876547 27 H 5.295146 2.973402 2.712293 2.148825 3.397584 11 12 13 14 15 11 C 0.000000 12 C 1.396938 0.000000 13 C 2.417313 1.397890 0.000000 14 C 2.792642 2.420745 1.394420 0.000000 15 O 4.917202 5.130944 4.290288 2.902252 0.000000 16 H 8.645337 9.198827 8.711966 7.575185 5.873143 17 H 9.575011 10.281789 9.803891 8.521430 6.190154 18 H 8.741507 9.463828 8.955096 7.604408 4.922754 19 H 6.656972 7.241380 6.646843 5.284552 2.536016 20 H 6.537978 6.901148 6.326320 5.252789 4.091235 21 H 4.898254 4.997557 4.160119 2.950607 2.130446 22 H 4.087323 4.865964 4.602421 3.435278 2.130442 23 H 2.155798 3.404607 3.877488 3.403543 4.091269 24 H 1.085998 2.157267 3.403212 3.878628 5.873165 25 H 2.157048 1.085899 2.158110 3.404665 6.190152 26 H 3.402540 2.157242 1.086098 2.151088 4.922722 27 H 3.877980 3.408800 2.161006 1.085507 2.535954 16 17 18 19 20 16 H 0.000000 17 H 2.486901 0.000000 18 H 4.302326 2.486730 0.000000 19 H 4.963924 4.307423 2.488245 0.000000 20 H 2.478720 4.301795 4.963542 4.293256 0.000000 21 H 4.774338 5.933441 5.547366 3.742155 2.470962 22 H 5.843833 5.991262 4.718835 2.642898 4.346029 23 H 7.269953 7.844306 6.930923 5.094013 5.550875 24 H 9.257153 10.162085 9.369976 7.406393 7.269955 25 H 10.162147 11.324633 10.545432 8.325571 7.844372 26 H 9.370103 10.545499 9.724029 7.391595 6.931062 27 H 7.406538 8.325658 7.391619 5.061510 5.094184 21 22 23 24 25 21 H 0.000000 22 H 3.101938 0.000000 23 H 4.345855 2.471022 0.000000 24 H 5.843669 4.774374 2.478720 0.000000 25 H 5.991197 5.933447 4.301795 2.486899 0.000000 26 H 4.718910 5.547345 4.963544 4.302326 2.486732 27 H 2.643091 3.742112 4.293254 4.963922 4.307427 26 27 26 H 0.000000 27 H 2.488249 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.905429 1.188421 0.849213 2 6 0 -4.613468 0.562334 -0.179439 3 6 0 -3.984127 -0.408989 -0.963380 4 6 0 -2.652964 -0.748793 -0.724761 5 6 0 -1.937221 -0.119528 0.302509 6 6 0 -2.574322 0.846113 1.091838 7 6 0 -0.505158 -0.445609 0.546706 8 6 0 0.505168 -0.445621 -0.546757 9 6 0 1.937230 -0.119529 -0.302534 10 6 0 2.574279 0.846280 -1.091701 11 6 0 3.905375 1.188595 -0.849037 12 6 0 4.613457 0.562351 0.179492 13 6 0 3.984167 -0.409133 0.963271 14 6 0 2.653011 -0.748946 0.724612 15 8 0 0.000003 -1.676041 -0.000033 16 1 0 -4.390269 1.939083 1.466325 17 1 0 -5.650512 0.825180 -0.365527 18 1 0 -4.532816 -0.905087 -1.758638 19 1 0 -2.160615 -1.513122 -1.317820 20 1 0 -2.026467 1.329691 1.896596 21 1 0 -0.130461 -0.215464 1.545443 22 1 0 0.130487 -0.215462 -1.545499 23 1 0 2.026392 1.329979 -1.896365 24 1 0 4.390177 1.939387 -1.466022 25 1 0 5.650494 0.825206 0.365608 26 1 0 4.532886 -0.905351 1.758433 27 1 0 2.160694 -1.513389 1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263992 0.2576276 0.2540391 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8664919580 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8458653805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000002 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2121 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 670 236. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950497377 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0097 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000924 -0.000004222 0.000000445 2 6 0.000000550 0.000014823 -0.000001937 3 6 -0.000008168 -0.000006622 -0.000006569 4 6 0.000005333 0.000000748 0.000024893 5 6 -0.000021917 -0.000019493 -0.000003768 6 6 -0.000004581 0.000011745 0.000004704 7 6 0.000060596 0.000066592 -0.000014162 8 6 -0.000019509 -0.000057044 -0.000062261 9 6 0.000012719 0.000018510 0.000017940 10 6 -0.000000163 -0.000012706 0.000003259 11 6 0.000000023 0.000004282 0.000000705 12 6 0.000001173 -0.000013412 -0.000003150 13 6 0.000009380 0.000005986 0.000002668 14 6 -0.000022262 -0.000004615 0.000010672 15 8 -0.000006601 -0.000002502 0.000012008 16 1 -0.000002218 0.000002148 -0.000001355 17 1 -0.000002630 0.000004086 -0.000001626 18 1 -0.000001698 0.000006483 0.000000224 19 1 0.000001783 0.000001242 -0.000016144 20 1 0.000002396 -0.000003739 -0.000006030 21 1 -0.000027466 -0.000013390 0.000018501 22 1 -0.000000297 0.000007462 0.000034834 23 1 0.000003184 0.000004772 -0.000004737 24 1 0.000002460 -0.000002091 0.000000638 25 1 0.000003263 -0.000004054 0.000000522 26 1 0.000001304 -0.000006535 0.000000586 27 1 0.000012422 0.000001548 -0.000010861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066592 RMS 0.000017013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035899 RMS 0.000006463 Search for a local minimum. Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 8 9 10 DE= -3.35D-07 DEPred=-3.69D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 3.89D-03 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00683 0.01489 0.01541 0.01972 Eigenvalues --- 0.02036 0.02070 0.02081 0.02093 0.02118 Eigenvalues --- 0.02120 0.02124 0.02155 0.02156 0.02162 Eigenvalues --- 0.02166 0.02176 0.02179 0.02197 0.02245 Eigenvalues --- 0.02625 0.03202 0.03809 0.11823 0.13370 Eigenvalues --- 0.14379 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16037 0.16071 Eigenvalues --- 0.16286 0.16898 0.21346 0.22000 0.22000 Eigenvalues --- 0.22017 0.22125 0.22650 0.23477 0.24994 Eigenvalues --- 0.25564 0.29433 0.31580 0.31733 0.33188 Eigenvalues --- 0.34956 0.35034 0.35055 0.35098 0.35152 Eigenvalues --- 0.35180 0.35183 0.35184 0.35193 0.35194 Eigenvalues --- 0.35232 0.35278 0.37190 0.41627 0.41674 Eigenvalues --- 0.41709 0.42057 0.45094 0.45111 0.46064 Eigenvalues --- 0.46127 0.46135 0.46462 0.46852 0.47237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.85660273D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98920 0.02401 -0.02538 0.01290 -0.00073 Iteration 1 RMS(Cart)= 0.00042124 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00000 0.00000 0.00001 0.00001 2.63984 R2 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R3 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R4 2.64163 -0.00001 0.00000 -0.00002 -0.00002 2.64162 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R6 2.63507 0.00000 0.00000 0.00001 0.00001 2.63508 R7 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R8 2.64801 0.00000 0.00000 -0.00003 -0.00002 2.64798 R9 2.05131 0.00001 0.00000 0.00002 0.00002 2.05134 R10 2.64656 0.00000 0.00000 -0.00002 -0.00001 2.64655 R11 2.81358 0.00002 0.00002 0.00005 0.00007 2.81364 R12 2.05418 0.00000 0.00000 0.00001 0.00000 2.05419 R13 2.81336 -0.00004 -0.00003 -0.00012 -0.00016 2.81320 R14 2.71758 -0.00001 0.00002 -0.00009 -0.00007 2.71751 R15 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R16 2.81359 0.00002 0.00002 0.00005 0.00006 2.81365 R17 2.71755 -0.00001 0.00002 -0.00008 -0.00006 2.71749 R18 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R19 2.64656 -0.00001 0.00000 -0.00002 -0.00001 2.64655 R20 2.64800 0.00000 0.00000 -0.00002 -0.00002 2.64798 R21 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R22 2.05418 0.00000 0.00000 0.00001 0.00000 2.05419 R23 2.63983 0.00000 0.00000 0.00001 0.00001 2.63984 R24 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R25 2.64163 -0.00001 0.00000 -0.00002 -0.00001 2.64161 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 R27 2.63507 0.00000 0.00000 0.00001 0.00001 2.63508 R28 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R29 2.05131 0.00001 0.00000 0.00002 0.00002 2.05133 A1 2.09612 0.00000 0.00000 0.00000 -0.00001 2.09611 A2 2.09664 0.00000 0.00000 0.00002 0.00002 2.09666 A3 2.09041 0.00000 0.00001 -0.00002 -0.00001 2.09040 A4 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A5 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A6 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A7 2.09803 0.00000 0.00000 -0.00001 -0.00001 2.09802 A8 2.09506 0.00000 0.00000 0.00003 0.00002 2.09508 A9 2.09009 0.00000 0.00000 -0.00002 -0.00001 2.09008 A10 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A11 2.10724 -0.00001 0.00001 -0.00008 -0.00007 2.10717 A12 2.07722 0.00001 0.00000 0.00006 0.00006 2.07728 A13 2.08340 0.00000 0.00000 0.00000 0.00000 2.08340 A14 2.10968 0.00000 0.00000 0.00001 0.00001 2.10969 A15 2.08992 0.00000 -0.00001 -0.00001 -0.00001 2.08990 A16 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A17 2.09471 0.00000 0.00001 -0.00001 -0.00001 2.09470 A18 2.08830 0.00000 -0.00001 0.00001 0.00001 2.08831 A19 2.13208 0.00000 0.00001 -0.00010 -0.00009 2.13199 A20 2.05206 0.00000 0.00004 -0.00002 0.00002 2.05209 A21 2.01992 -0.00002 0.00000 -0.00015 -0.00015 2.01977 A22 2.02549 0.00001 -0.00006 0.00015 0.00008 2.02557 A23 1.99082 0.00001 0.00003 0.00025 0.00028 1.99110 A24 2.13206 0.00000 0.00001 -0.00009 -0.00008 2.13198 A25 2.02550 0.00001 -0.00006 0.00014 0.00008 2.02558 A26 2.05207 0.00000 0.00004 -0.00002 0.00002 2.05209 A27 2.01992 -0.00002 0.00000 -0.00015 -0.00015 2.01977 A28 1.99083 0.00001 0.00003 0.00025 0.00028 1.99111 A29 2.08992 0.00000 -0.00001 -0.00001 -0.00001 2.08991 A30 2.10968 0.00000 0.00000 0.00001 0.00002 2.10969 A31 2.08341 0.00000 0.00000 0.00000 0.00000 2.08340 A32 2.10017 0.00000 0.00000 0.00000 0.00000 2.10018 A33 2.08830 0.00000 -0.00001 0.00001 0.00000 2.08831 A34 2.09471 0.00000 0.00001 -0.00001 -0.00001 2.09470 A35 2.09612 0.00000 0.00000 0.00000 -0.00001 2.09611 A36 2.09041 0.00000 0.00001 -0.00002 -0.00001 2.09040 A37 2.09664 0.00000 0.00000 0.00002 0.00002 2.09666 A38 2.09000 0.00000 0.00000 0.00000 0.00000 2.09000 A39 2.09642 0.00000 0.00000 0.00001 0.00001 2.09643 A40 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A41 2.09803 0.00000 0.00000 -0.00001 -0.00001 2.09802 A42 2.09506 0.00000 0.00000 0.00003 0.00002 2.09508 A43 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09007 A44 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A45 2.07721 0.00001 0.00000 0.00007 0.00006 2.07728 A46 2.10725 -0.00001 0.00001 -0.00008 -0.00007 2.10717 D1 0.00126 0.00000 -0.00002 0.00018 0.00016 0.00142 D2 3.13670 0.00000 -0.00003 0.00004 0.00001 3.13671 D3 -3.13443 0.00000 -0.00002 0.00014 0.00013 -3.13430 D4 0.00100 0.00000 -0.00003 0.00001 -0.00002 0.00098 D5 0.00683 0.00000 0.00001 -0.00008 -0.00007 0.00676 D6 -3.13496 0.00000 -0.00004 0.00013 0.00009 -3.13487 D7 -3.14064 0.00000 0.00001 -0.00004 -0.00003 -3.14067 D8 0.00076 0.00000 -0.00004 0.00017 0.00012 0.00088 D9 -0.00488 0.00000 0.00002 -0.00015 -0.00014 -0.00501 D10 3.13208 0.00000 -0.00001 -0.00007 -0.00008 3.13200 D11 -3.14031 0.00000 0.00003 -0.00002 0.00001 -3.14030 D12 -0.00335 0.00000 0.00001 0.00006 0.00007 -0.00328 D13 0.00041 0.00000 -0.00001 0.00003 0.00002 0.00043 D14 3.12433 0.00000 -0.00001 -0.00013 -0.00014 3.12419 D15 -3.13655 0.00000 0.00002 -0.00006 -0.00004 -3.13659 D16 -0.01264 0.00000 0.00002 -0.00021 -0.00020 -0.01284 D17 0.00760 0.00000 0.00000 0.00007 0.00007 0.00767 D18 -3.11342 0.00000 0.00016 -0.00005 0.00011 -3.11331 D19 -3.11662 0.00001 0.00000 0.00023 0.00023 -3.11639 D20 0.04555 0.00001 0.00016 0.00011 0.00027 0.04582 D21 -0.01122 0.00000 0.00000 -0.00005 -0.00005 -0.01127 D22 3.13057 0.00000 0.00005 -0.00026 -0.00020 3.13036 D23 3.11004 0.00000 -0.00016 0.00007 -0.00009 3.10995 D24 -0.03136 -0.00001 -0.00011 -0.00014 -0.00024 -0.03160 D25 0.87640 0.00001 -0.00001 0.00038 0.00036 0.87676 D26 -0.32457 0.00000 -0.00005 0.00040 0.00035 -0.32421 D27 -2.76236 0.00000 -0.00015 0.00019 0.00004 -2.76232 D28 -2.24454 0.00001 0.00015 0.00025 0.00040 -2.24414 D29 2.83768 0.00000 0.00011 0.00028 0.00039 2.83807 D30 0.39989 0.00000 0.00001 0.00007 0.00008 0.39996 D31 2.61823 -0.00001 -0.00010 -0.00005 -0.00015 2.61808 D32 -0.02469 0.00001 0.00002 0.00020 0.00022 -0.02447 D33 -0.02473 0.00001 0.00002 0.00022 0.00024 -0.02449 D34 -2.66765 0.00003 0.00014 0.00047 0.00061 -2.66704 D35 -2.24434 0.00001 0.00015 0.00016 0.00031 -2.24402 D36 0.87659 0.00001 -0.00001 0.00029 0.00028 0.87687 D37 2.83787 0.00000 0.00012 0.00019 0.00031 2.83818 D38 -0.32438 0.00000 -0.00005 0.00032 0.00028 -0.32411 D39 0.40006 0.00000 0.00001 -0.00001 0.00000 0.40006 D40 -2.76219 -0.00001 -0.00015 0.00012 -0.00003 -2.76223 D41 3.11003 0.00000 -0.00016 0.00007 -0.00009 3.10995 D42 -0.03137 -0.00001 -0.00011 -0.00013 -0.00024 -0.03161 D43 -0.01122 0.00000 0.00000 -0.00005 -0.00005 -0.01127 D44 3.13057 0.00000 0.00005 -0.00026 -0.00020 3.13036 D45 -3.11341 0.00000 0.00016 -0.00005 0.00011 -3.11330 D46 0.04554 0.00001 0.00016 0.00011 0.00027 0.04581 D47 0.00760 0.00000 0.00000 0.00008 0.00007 0.00767 D48 -3.11663 0.00001 0.00000 0.00024 0.00024 -3.11640 D49 0.00683 0.00000 0.00001 -0.00007 -0.00007 0.00676 D50 -3.14064 0.00000 0.00001 -0.00004 -0.00003 -3.14067 D51 -3.13496 0.00000 -0.00004 0.00013 0.00009 -3.13487 D52 0.00076 0.00000 -0.00004 0.00016 0.00012 0.00088 D53 0.00126 0.00000 -0.00002 0.00018 0.00016 0.00142 D54 3.13670 0.00000 -0.00003 0.00004 0.00001 3.13671 D55 -3.13443 0.00000 -0.00002 0.00015 0.00013 -3.13431 D56 0.00100 0.00000 -0.00003 0.00001 -0.00002 0.00098 D57 -0.00487 0.00000 0.00002 -0.00015 -0.00014 -0.00501 D58 3.13208 0.00000 -0.00001 -0.00007 -0.00008 3.13200 D59 -3.14031 0.00000 0.00003 -0.00002 0.00001 -3.14030 D60 -0.00335 0.00000 0.00001 0.00006 0.00007 -0.00328 D61 0.00041 0.00000 -0.00001 0.00003 0.00002 0.00043 D62 3.12434 0.00000 -0.00001 -0.00014 -0.00014 3.12420 D63 -3.13655 0.00000 0.00002 -0.00006 -0.00004 -3.13659 D64 -0.01263 0.00000 0.00002 -0.00022 -0.00020 -0.01283 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.728792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4889 -DE/DX = 0.0 ! ! R12 R(6,20) 1.087 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4888 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4381 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4889 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4381 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0913 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4005 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4013 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R22 R(10,23) 1.087 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3969 -DE/DX = 0.0 ! ! R24 R(11,24) 1.086 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3979 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R28 R(13,26) 1.0861 -DE/DX = 0.0 ! ! R29 R(14,27) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0988 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1289 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7481 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.116 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2082 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.0379 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7533 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2405 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7361 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.0158 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3703 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8758 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.7435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3312 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.0179 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.6508 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1592 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5745 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.733 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0522 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.0658 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1579 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0528 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5748 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7328 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.0664 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.7436 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.8756 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3704 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.3311 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.6509 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.018 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.0988 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7715 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.1288 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.748 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1159 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1352 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.2082 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.038 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7532 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.2405 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.0156 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.7363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0725 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7194 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5896 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.0573 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3912 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.62 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9455 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.0433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2794 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.4548 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.9263 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.1921 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0236 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.0107 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.7113 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.7242 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.4354 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.3858 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.569 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 2.6098 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6428 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 179.3684 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.192 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -1.7969 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 50.2139 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -18.5963 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -158.2714 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -128.6029 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 162.5868 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 22.9117 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) 150.0136 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) -1.4148 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) -1.4169 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) -152.8452 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -128.5911 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 50.2252 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 162.5978 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -18.5859 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 22.9216 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -158.2621 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.1916 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -1.7973 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.6426 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 179.3684 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.3854 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 2.6094 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.4352 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -178.57 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 0.3911 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) -179.9455 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.6199 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.0435 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.0723 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.7194 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.5898 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.0573 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.2792 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.4549 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.9262 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.1921 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) 0.0236 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.0115 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) -179.7113 -DE/DX = 0.0 ! ! D64 D(26,13,14,27) -0.7234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.371326 -7.247871 0.660376 2 6 0 2.610133 -6.736775 -0.393567 3 6 0 3.091722 -5.654637 -1.135963 4 6 0 4.324351 -5.082486 -0.823441 5 6 0 5.088853 -5.588432 0.236322 6 6 0 4.607181 -6.678845 0.971435 7 6 0 6.390163 -4.965992 0.605008 8 6 0 6.533896 -3.500370 0.823440 9 6 0 7.535513 -2.934482 1.768594 10 6 0 7.129635 -2.011641 2.740722 11 6 0 8.050886 -1.501995 3.656932 12 6 0 9.387553 -1.904418 3.603918 13 6 0 9.798731 -2.817998 2.629033 14 6 0 8.878404 -3.331206 1.715785 15 8 0 7.027465 -4.126529 -0.373367 16 1 0 3.006185 -8.092634 1.236950 17 1 0 1.650614 -7.182189 -0.638735 18 1 0 2.507855 -5.259182 -1.961992 19 1 0 4.713839 -4.252249 -1.404243 20 1 0 5.201225 -7.081533 1.787881 21 1 0 7.079510 -5.603338 1.161275 22 1 0 5.633025 -2.902910 0.674047 23 1 0 6.091107 -1.692890 2.779269 24 1 0 7.726074 -0.787498 4.407521 25 1 0 10.105496 -1.504597 4.313762 26 1 0 10.838587 -3.127347 2.577935 27 1 0 9.191420 -4.028817 0.945276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396935 0.000000 3 C 2.417314 1.397892 0.000000 4 C 2.792644 2.420745 1.394418 0.000000 5 C 2.425584 2.803481 2.424063 1.401265 0.000000 6 C 1.395667 2.419667 2.790475 2.418664 1.400500 7 C 3.784628 4.292021 3.792746 2.514283 1.488881 8 C 4.906342 5.229850 4.508735 3.177640 2.606311 9 C 6.097042 6.587240 5.965146 4.652325 3.921409 10 C 6.772800 7.250969 6.678686 5.477497 4.819776 11 C 7.993292 8.568037 8.050440 6.839644 6.096981 12 C 8.568075 9.233904 8.727434 7.438928 6.587221 13 C 8.050523 8.727477 8.197908 6.856845 5.965175 14 C 6.839741 7.438984 6.856857 5.500368 4.652373 15 O 4.917190 5.130947 4.290308 2.902284 2.503418 16 H 1.085998 2.157266 3.403214 3.878629 3.407314 17 H 2.157047 1.085899 2.158111 3.404664 3.889380 18 H 3.402540 2.157243 1.086098 2.151087 3.406250 19 H 3.877981 3.408800 2.161002 1.085507 2.148831 20 H 2.155799 3.404604 3.877487 3.403543 2.156227 21 H 4.087299 4.865958 4.602433 3.435300 2.195102 22 H 4.898383 4.997619 4.160092 2.950535 2.774844 23 H 6.537946 6.901076 6.326200 5.252649 4.758818 24 H 8.645307 9.198760 8.711858 7.575065 6.884969 25 H 9.575044 10.281785 9.803845 8.521373 7.646564 26 H 8.741609 9.463892 8.955119 7.604420 6.678288 27 H 6.657098 7.241469 6.646891 5.284594 4.445904 6 7 8 9 10 6 C 0.000000 7 C 2.499431 0.000000 8 C 3.719789 1.488765 0.000000 9 C 4.819838 2.606299 1.488886 0.000000 10 C 5.592489 3.719716 2.499438 1.400501 0.000000 11 C 6.772796 4.906274 3.784632 2.425582 1.395666 12 C 7.251005 5.229823 4.292025 2.803480 2.419669 13 C 6.678769 4.508757 3.792749 2.424063 2.790476 14 C 5.477598 3.177687 2.514282 1.401262 2.418665 15 O 3.765712 1.438079 1.438066 2.503414 3.765732 16 H 2.152321 4.650435 5.805568 6.885055 7.499509 17 H 3.404012 5.377894 6.288098 7.646586 8.256813 18 H 3.876546 4.663449 5.202024 6.678236 7.350026 19 H 3.397586 2.712301 2.973298 4.445812 5.295010 20 H 1.087028 2.699681 3.940924 4.758918 5.507311 21 H 2.702806 1.091257 2.198704 2.774809 3.923958 22 H 3.924090 2.198712 1.091258 2.195105 2.702840 23 H 5.507272 3.940818 2.699688 2.156229 1.087028 24 H 7.499476 5.805478 4.650441 3.407314 2.152321 25 H 8.256843 6.288070 5.377898 3.889379 3.404012 26 H 7.350129 5.202070 4.663450 3.406249 3.876547 27 H 5.295146 2.973402 2.712293 2.148825 3.397584 11 12 13 14 15 11 C 0.000000 12 C 1.396938 0.000000 13 C 2.417313 1.397890 0.000000 14 C 2.792642 2.420745 1.394420 0.000000 15 O 4.917202 5.130944 4.290288 2.902252 0.000000 16 H 8.645337 9.198827 8.711966 7.575185 5.873143 17 H 9.575011 10.281789 9.803891 8.521430 6.190154 18 H 8.741507 9.463828 8.955096 7.604408 4.922754 19 H 6.656972 7.241380 6.646843 5.284552 2.536016 20 H 6.537978 6.901148 6.326320 5.252789 4.091235 21 H 4.898254 4.997557 4.160119 2.950607 2.130446 22 H 4.087323 4.865964 4.602421 3.435278 2.130442 23 H 2.155798 3.404607 3.877488 3.403543 4.091269 24 H 1.085998 2.157267 3.403212 3.878628 5.873165 25 H 2.157048 1.085899 2.158110 3.404665 6.190152 26 H 3.402540 2.157242 1.086098 2.151088 4.922722 27 H 3.877980 3.408800 2.161006 1.085507 2.535954 16 17 18 19 20 16 H 0.000000 17 H 2.486901 0.000000 18 H 4.302326 2.486730 0.000000 19 H 4.963924 4.307423 2.488245 0.000000 20 H 2.478720 4.301795 4.963542 4.293256 0.000000 21 H 4.774338 5.933441 5.547366 3.742155 2.470962 22 H 5.843833 5.991262 4.718835 2.642898 4.346029 23 H 7.269953 7.844306 6.930923 5.094013 5.550875 24 H 9.257153 10.162085 9.369976 7.406393 7.269955 25 H 10.162147 11.324633 10.545432 8.325571 7.844372 26 H 9.370103 10.545499 9.724029 7.391595 6.931062 27 H 7.406538 8.325658 7.391619 5.061510 5.094184 21 22 23 24 25 21 H 0.000000 22 H 3.101938 0.000000 23 H 4.345855 2.471022 0.000000 24 H 5.843669 4.774374 2.478720 0.000000 25 H 5.991197 5.933447 4.301795 2.486899 0.000000 26 H 4.718910 5.547345 4.963544 4.302326 2.486732 27 H 2.643091 3.742112 4.293254 4.963922 4.307427 26 27 26 H 0.000000 27 H 2.488249 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.905429 1.188421 0.849213 2 6 0 -4.613468 0.562334 -0.179439 3 6 0 -3.984127 -0.408989 -0.963380 4 6 0 -2.652964 -0.748793 -0.724761 5 6 0 -1.937221 -0.119528 0.302509 6 6 0 -2.574322 0.846113 1.091838 7 6 0 -0.505158 -0.445609 0.546706 8 6 0 0.505168 -0.445621 -0.546757 9 6 0 1.937230 -0.119529 -0.302534 10 6 0 2.574279 0.846280 -1.091701 11 6 0 3.905375 1.188595 -0.849037 12 6 0 4.613457 0.562351 0.179492 13 6 0 3.984167 -0.409133 0.963271 14 6 0 2.653011 -0.748946 0.724612 15 8 0 0.000003 -1.676041 -0.000033 16 1 0 -4.390269 1.939083 1.466325 17 1 0 -5.650512 0.825180 -0.365527 18 1 0 -4.532816 -0.905087 -1.758638 19 1 0 -2.160615 -1.513122 -1.317820 20 1 0 -2.026467 1.329691 1.896596 21 1 0 -0.130461 -0.215464 1.545443 22 1 0 0.130487 -0.215462 -1.545499 23 1 0 2.026392 1.329979 -1.896365 24 1 0 4.390177 1.939387 -1.466022 25 1 0 5.650494 0.825206 0.365608 26 1 0 4.532886 -0.905351 1.758433 27 1 0 2.160694 -1.513389 1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263992 0.2576276 0.2540391 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17029 -10.25037 -10.25008 -10.20190 -10.20190 Alpha occ. eigenvalues -- -10.19406 -10.19406 -10.19328 -10.19328 -10.19307 Alpha occ. eigenvalues -- -10.19307 -10.19202 -10.19202 -10.19125 -10.19125 Alpha occ. eigenvalues -- -1.07993 -0.85812 -0.85658 -0.76550 -0.76533 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67599 -0.65175 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58689 -0.57604 -0.53003 -0.52105 Alpha occ. eigenvalues -- -0.48310 -0.47788 -0.45590 -0.45492 -0.43850 Alpha occ. eigenvalues -- -0.43660 -0.42084 -0.42076 -0.39814 -0.39716 Alpha occ. eigenvalues -- -0.38229 -0.36923 -0.35455 -0.34654 -0.34241 Alpha occ. eigenvalues -- -0.34227 -0.32809 -0.28670 -0.25630 -0.25447 Alpha occ. eigenvalues -- -0.25262 -0.23321 Alpha virt. eigenvalues -- -0.02361 -0.00581 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11492 0.11632 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17221 0.19081 0.19674 0.20893 0.21683 Alpha virt. eigenvalues -- 0.25111 0.26266 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32370 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37414 0.45029 0.46928 0.49892 0.51726 Alpha virt. eigenvalues -- 0.53126 0.53206 0.53605 0.53990 0.54777 Alpha virt. eigenvalues -- 0.55554 0.56792 0.57927 0.58100 0.58825 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59897 0.60906 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61635 0.61982 0.62937 Alpha virt. eigenvalues -- 0.64718 0.64772 0.65352 0.66266 0.67501 Alpha virt. eigenvalues -- 0.71037 0.75111 0.76395 0.80869 0.80876 Alpha virt. eigenvalues -- 0.81390 0.81521 0.81933 0.82103 0.82189 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86580 0.86896 0.88060 Alpha virt. eigenvalues -- 0.88714 0.89204 0.90729 0.91628 0.93301 Alpha virt. eigenvalues -- 0.94537 0.94877 0.96214 0.98192 0.99361 Alpha virt. eigenvalues -- 1.01752 1.07010 1.08540 1.08910 1.09510 Alpha virt. eigenvalues -- 1.12186 1.14577 1.15662 1.16099 1.19379 Alpha virt. eigenvalues -- 1.20415 1.24053 1.25908 1.27365 1.27437 Alpha virt. eigenvalues -- 1.32692 1.34088 1.36472 1.39916 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41591 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43393 1.44004 1.46529 1.46739 1.51492 Alpha virt. eigenvalues -- 1.53506 1.54541 1.63690 1.71261 1.71780 Alpha virt. eigenvalues -- 1.74913 1.75896 1.77540 1.79049 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86729 1.87496 1.87771 1.89359 Alpha virt. eigenvalues -- 1.89668 1.92336 1.92551 1.94242 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96956 1.97037 1.99251 1.99619 Alpha virt. eigenvalues -- 2.00531 2.02079 2.03526 2.06681 2.07508 Alpha virt. eigenvalues -- 2.07667 2.08585 2.14336 2.16162 2.19409 Alpha virt. eigenvalues -- 2.21958 2.25922 2.26537 2.28126 2.29644 Alpha virt. eigenvalues -- 2.30740 2.31227 2.31407 2.35311 2.36685 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42024 2.43841 2.44415 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49677 2.50528 2.51934 Alpha virt. eigenvalues -- 2.51959 2.55181 2.57571 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60250 2.62602 2.64962 2.65791 2.65912 Alpha virt. eigenvalues -- 2.68123 2.68893 2.74289 2.75794 2.76534 Alpha virt. eigenvalues -- 2.77682 2.78604 2.80470 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92144 2.94432 2.99216 3.02693 3.05301 Alpha virt. eigenvalues -- 3.05443 3.06388 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40494 3.42060 3.45341 3.47356 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97742 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15673 4.16616 4.16926 Alpha virt. eigenvalues -- 4.33153 4.38993 4.43455 4.43660 4.52568 Alpha virt. eigenvalues -- 4.57885 4.84157 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843379 0.544583 -0.030166 -0.043271 -0.013829 0.506352 2 C 0.544583 4.825136 0.541024 -0.040921 -0.033708 -0.042264 3 C -0.030166 0.541024 4.845137 0.508743 -0.021833 -0.044294 4 C -0.043271 -0.040921 0.508743 4.951308 0.522605 -0.050526 5 C -0.013829 -0.033708 -0.021833 0.522605 4.728037 0.510157 6 C 0.506352 -0.042264 -0.044294 -0.050526 0.510157 4.959374 7 C 0.006146 0.000391 0.006231 -0.047604 0.347947 -0.052541 8 C -0.000167 0.000019 -0.000049 -0.007943 -0.027740 0.002186 9 C -0.000002 0.000000 0.000003 0.000461 0.001275 0.000021 10 C 0.000000 0.000000 0.000000 -0.000010 0.000021 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 -0.000012 0.000461 -0.000010 15 O -0.000065 -0.000001 0.000501 -0.002286 -0.023984 0.002084 16 H 0.369644 -0.040422 0.004479 0.000829 0.003209 -0.036040 17 H -0.040703 0.372521 -0.040862 0.004634 0.000615 0.004759 18 H 0.004377 -0.040712 0.370687 -0.037765 0.003504 0.000942 19 H 0.000120 0.004596 -0.040678 0.364912 -0.041106 0.006853 20 H -0.042165 0.004693 0.000306 0.005837 -0.047437 0.372286 21 H -0.000020 0.000008 -0.000123 0.005942 -0.040710 -0.005603 22 H -0.000002 -0.000003 -0.000310 0.003820 0.000350 -0.000234 23 H 0.000000 0.000000 0.000000 -0.000003 0.000018 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000100 -0.000006 7 8 9 10 11 12 1 C 0.006146 -0.000167 -0.000002 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006231 -0.000049 0.000003 0.000000 0.000000 0.000000 4 C -0.047604 -0.007943 0.000461 -0.000010 0.000000 0.000000 5 C 0.347947 -0.027740 0.001275 0.000021 -0.000002 0.000000 6 C -0.052541 0.002186 0.000021 -0.000001 0.000000 0.000000 7 C 5.017528 0.258705 -0.027743 0.002185 -0.000167 0.000019 8 C 0.258705 5.017518 0.347951 -0.052544 0.006146 0.000391 9 C -0.027743 0.347951 4.728058 0.510150 -0.013828 -0.033708 10 C 0.002185 -0.052544 0.510150 4.959368 0.506357 -0.042265 11 C -0.000167 0.006146 -0.013828 0.506357 4.843378 0.544580 12 C 0.000019 0.000391 -0.033708 -0.042265 0.544580 4.825137 13 C -0.000049 0.006231 -0.021834 -0.044294 -0.030166 0.541026 14 C -0.007942 -0.047604 0.522612 -0.050522 -0.043272 -0.040920 15 O 0.117234 0.117231 -0.023981 0.002084 -0.000065 -0.000001 16 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.016603 0.001669 0.000100 -0.000006 0.000000 0.000000 20 H -0.008556 0.000203 0.000017 -0.000001 0.000000 0.000000 21 H 0.373262 -0.030811 0.000351 -0.000234 -0.000002 -0.000003 22 H -0.030808 0.373261 -0.040711 -0.005601 -0.000020 0.000008 23 H 0.000203 -0.008555 -0.047438 0.372287 -0.042165 0.004693 24 H 0.000001 -0.000167 0.003209 -0.036040 0.369644 -0.040422 25 H 0.000000 0.000006 0.000615 0.004759 -0.040703 0.372521 26 H 0.000002 -0.000187 0.003504 0.000942 0.004377 -0.040712 27 H 0.001669 -0.016603 -0.041107 0.006853 0.000120 0.004596 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000065 0.369644 -0.040703 0.004377 2 C 0.000000 0.000000 -0.000001 -0.040422 0.372521 -0.040712 3 C 0.000000 0.000000 0.000501 0.004479 -0.040862 0.370687 4 C 0.000000 -0.000012 -0.002286 0.000829 0.004634 -0.037765 5 C 0.000003 0.000461 -0.023984 0.003209 0.000615 0.003504 6 C 0.000000 -0.000010 0.002084 -0.036040 0.004759 0.000942 7 C -0.000049 -0.007942 0.117234 -0.000167 0.000006 -0.000187 8 C 0.006231 -0.047604 0.117231 0.000001 0.000000 0.000002 9 C -0.021834 0.522612 -0.023981 0.000000 0.000000 0.000000 10 C -0.044294 -0.050522 0.002084 0.000000 0.000000 0.000000 11 C -0.030166 -0.043272 -0.000065 0.000000 0.000000 0.000000 12 C 0.541026 -0.040920 -0.000001 0.000000 0.000000 0.000000 13 C 4.845141 0.508739 0.000501 0.000000 0.000000 0.000000 14 C 0.508739 4.951302 -0.002289 0.000000 0.000000 0.000000 15 O 0.000501 -0.002289 8.342262 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608315 -0.005770 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005770 0.611027 -0.005782 18 H 0.000000 0.000000 0.000002 -0.000180 -0.005782 0.609016 19 H 0.000000 -0.000001 0.013526 0.000016 -0.000161 -0.005231 20 H 0.000000 -0.000003 0.000031 -0.005588 -0.000171 0.000017 21 H -0.000310 0.003820 -0.032422 -0.000004 0.000000 0.000002 22 H -0.000123 0.005941 -0.032423 0.000000 0.000000 0.000001 23 H 0.000306 0.005837 0.000031 0.000000 0.000000 0.000000 24 H 0.004479 0.000829 0.000000 0.000000 0.000000 0.000000 25 H -0.040862 0.004634 0.000000 0.000000 0.000000 0.000000 26 H 0.370687 -0.037765 0.000002 0.000000 0.000000 0.000000 27 H -0.040679 0.364911 0.013529 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000120 -0.042165 -0.000020 -0.000002 0.000000 0.000000 2 C 0.004596 0.004693 0.000008 -0.000003 0.000000 0.000000 3 C -0.040678 0.000306 -0.000123 -0.000310 0.000000 0.000000 4 C 0.364912 0.005837 0.005942 0.003820 -0.000003 0.000000 5 C -0.041106 -0.047437 -0.040710 0.000350 0.000018 0.000000 6 C 0.006853 0.372286 -0.005603 -0.000234 -0.000001 0.000000 7 C -0.016603 -0.008556 0.373262 -0.030808 0.000203 0.000001 8 C 0.001669 0.000203 -0.030811 0.373261 -0.008555 -0.000167 9 C 0.000100 0.000017 0.000351 -0.040711 -0.047438 0.003209 10 C -0.000006 -0.000001 -0.000234 -0.005601 0.372287 -0.036040 11 C 0.000000 0.000000 -0.000002 -0.000020 -0.042165 0.369644 12 C 0.000000 0.000000 -0.000003 0.000008 0.004693 -0.040422 13 C 0.000000 0.000000 -0.000310 -0.000123 0.000306 0.004479 14 C -0.000001 -0.000003 0.003820 0.005941 0.005837 0.000829 15 O 0.013526 0.000031 -0.032422 -0.032423 0.000031 0.000000 16 H 0.000016 -0.005588 -0.000004 0.000000 0.000000 0.000000 17 H -0.000161 -0.000171 0.000000 0.000000 0.000000 0.000000 18 H -0.005231 0.000017 0.000002 0.000001 0.000000 0.000000 19 H 0.605952 -0.000147 0.000302 -0.000377 -0.000001 0.000000 20 H -0.000147 0.615765 0.005808 -0.000008 0.000000 0.000000 21 H 0.000302 0.005808 0.604257 0.002079 -0.000008 0.000000 22 H -0.000377 -0.000008 0.002079 0.604257 0.005807 -0.000004 23 H -0.000001 0.000000 -0.000008 0.005807 0.615767 -0.005588 24 H 0.000000 0.000000 0.000000 -0.000004 -0.005588 0.608316 25 H 0.000000 0.000000 0.000000 0.000000 -0.000171 -0.005770 26 H 0.000000 0.000000 0.000001 0.000002 0.000017 -0.000180 27 H -0.000002 -0.000001 -0.000377 0.000302 -0.000147 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000100 6 C 0.000000 0.000000 -0.000006 7 C 0.000000 0.000002 0.001669 8 C 0.000006 -0.000187 -0.016603 9 C 0.000615 0.003504 -0.041107 10 C 0.004759 0.000942 0.006853 11 C -0.040703 0.004377 0.000120 12 C 0.372521 -0.040712 0.004596 13 C -0.040862 0.370687 -0.040679 14 C 0.004634 -0.037765 0.364911 15 O 0.000000 0.000002 0.013529 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000001 -0.000377 22 H 0.000000 0.000002 0.000302 23 H -0.000171 0.000017 -0.000147 24 H -0.005770 -0.000180 0.000016 25 H 0.611028 -0.005782 -0.000161 26 H -0.005782 0.609017 -0.005231 27 H -0.000161 -0.005231 0.605952 Mulliken charges: 1 1 C -0.104211 2 C -0.094938 3 C -0.098795 4 C -0.138749 5 C 0.132047 6 C -0.133493 7 C 0.060837 8 C 0.060850 9 C 0.132025 10 C -0.133487 11 C -0.104212 12 C -0.094938 13 C -0.098795 14 C -0.138745 15 O -0.491498 16 H 0.101677 17 H 0.099889 18 H 0.101307 19 H 0.106268 20 H 0.099115 21 H 0.114795 22 H 0.114796 23 H 0.099114 24 H 0.101677 25 H 0.099888 26 H 0.101306 27 H 0.106268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002534 2 C 0.004951 3 C 0.002512 4 C -0.032481 5 C 0.132047 6 C -0.034378 7 C 0.175633 8 C 0.175646 9 C 0.132025 10 C -0.034373 11 C -0.002535 12 C 0.004950 13 C 0.002512 14 C -0.032477 15 O -0.491498 Electronic spatial extent (au): = 4308.3546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 2.1660 Z= 0.0000 Tot= 2.1660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2284 YY= -89.3161 ZZ= -80.8904 XY= -0.0002 XZ= 2.3397 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2499 YY= -7.8378 ZZ= 0.5879 XY= -0.0002 XZ= 2.3397 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= 2.9657 ZZZ= 0.0000 XYY= 0.0043 XXY= 20.2617 XXZ= 0.0024 XZZ= -0.0044 YZZ= -1.3161 YYZ= -0.0002 XYZ= -22.3204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2528 YYYY= -482.4508 ZZZZ= -419.9320 XXXY= -0.0074 XXXZ= 106.3689 YYYX= 0.0047 YYYZ= -0.0049 ZZZX= 7.5764 ZZZY= 0.0045 XXYY= -896.4247 XXZZ= -886.4604 YYZZ= -132.4194 XXYZ= 0.0004 YYXZ= -16.0917 ZZXY= -0.0031 N-N= 8.618458653805D+02 E-N=-3.152874727723D+03 KE= 6.100345483864D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C14H12O1\SCAN-USER-1\15-Ma r-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq N MR EmpiricalDispersion=GD3\\rr stilbene jq411\\0,1\C,3.3713260419,-7.2 478706386,0.6603755976\C,2.6101328943,-6.736774831,-0.3935666409\C,3.0 917217769,-5.6546370482,-1.1359632876\C,4.3243505677,-5.08248614,-0.82 3441395\C,5.0888534333,-5.5884321671,0.2363216322\C,4.6071814936,-6.67 88448741,0.9714354898\C,6.3901629623,-4.9659923789,0.6050075784\C,6.53 38956976,-3.5003703118,0.8234400032\C,7.5355125058,-2.9344817389,1.768 5935249\C,7.1296353248,-2.0116414615,2.7407218921\C,8.0508857752,-1.50 1994613,3.6569315246\C,9.3875532585,-1.9044181157,3.6039178987\C,9.798 730845,-2.8179980856,2.6290330976\C,8.8784037911,-3.3312060522,1.71578 46802\O,7.0274654759,-4.1265285135,-0.3733673638\H,3.0061847794,-8.092 6337906,1.2369499966\H,1.6506139879,-7.182188518,-0.6387351069\H,2.507 8552441,-5.2591817146,-1.9619916463\H,4.7138393581,-4.2522493924,-1.40 42431912\H,5.2012249096,-7.0815327852,1.7878813874\H,7.0795100265,-5.6 033378968,1.1612747807\H,5.6330254463,-2.9029096423,0.6740469683\H,6.0 91107335,-1.6928895485,2.7792692387\H,7.7260744506,-0.7874984386,4.407 5206445\H,10.1054962907,-1.5045967742,4.3137616702\H,10.8385867615,-3. 1273470958,2.5779351995\H,9.1914195663,-4.0288174329,0.9452758266\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-615.9504974\RMSD=7.722e-09\RMSF=1. 701e-05\Dipole=-0.3916328,-0.073887,0.7532248\Quadrupole=2.9513051,0.3 217319,-3.273037,1.2003481,4.6815147,1.2270313\PG=C01 [X(C14H12O1)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 1 hours 9 minutes 34.2 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 21:25:14 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=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: "chk.chk" ----------------- rr stilbene jq411 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.3713260419,-7.2478706386,0.6603755976 C,0,2.6101328943,-6.736774831,-0.3935666409 C,0,3.0917217769,-5.6546370482,-1.1359632876 C,0,4.3243505677,-5.08248614,-0.823441395 C,0,5.0888534333,-5.5884321671,0.2363216322 C,0,4.6071814936,-6.6788448741,0.9714354898 C,0,6.3901629623,-4.9659923789,0.6050075784 C,0,6.5338956976,-3.5003703118,0.8234400032 C,0,7.5355125058,-2.9344817389,1.7685935249 C,0,7.1296353248,-2.0116414615,2.7407218921 C,0,8.0508857752,-1.501994613,3.6569315246 C,0,9.3875532585,-1.9044181157,3.6039178987 C,0,9.798730845,-2.8179980856,2.6290330976 C,0,8.8784037911,-3.3312060522,1.7157846802 O,0,7.0274654759,-4.1265285135,-0.3733673638 H,0,3.0061847794,-8.0926337906,1.2369499966 H,0,1.6506139879,-7.182188518,-0.6387351069 H,0,2.5078552441,-5.2591817146,-1.9619916463 H,0,4.7138393581,-4.2522493924,-1.4042431912 H,0,5.2012249096,-7.0815327852,1.7878813874 H,0,7.0795100265,-5.6033378968,1.1612747807 H,0,5.6330254463,-2.9029096423,0.6740469683 H,0,6.091107335,-1.6928895485,2.7792692387 H,0,7.7260744506,-0.7874984386,4.4075206445 H,0,10.1054962907,-1.5045967742,4.3137616702 H,0,10.8385867615,-3.1273470958,2.5779351995 H,0,9.1914195663,-4.0288174329,0.9452758266 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3979 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.0861 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4013 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4005 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.4889 calculate D2E/DX2 analytically ! ! R12 R(6,20) 1.087 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4888 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.4381 calculate D2E/DX2 analytically ! ! R15 R(7,21) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4889 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.4381 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4005 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4013 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.3957 calculate D2E/DX2 analytically ! ! R22 R(10,23) 1.087 calculate D2E/DX2 analytically ! ! R23 R(11,12) 1.3969 calculate D2E/DX2 analytically ! ! R24 R(11,24) 1.086 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.3979 calculate D2E/DX2 analytically ! ! R26 R(12,25) 1.0859 calculate D2E/DX2 analytically ! ! R27 R(13,14) 1.3944 calculate D2E/DX2 analytically ! ! R28 R(13,26) 1.0861 calculate D2E/DX2 analytically ! ! R29 R(14,27) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0988 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.1289 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.7715 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7481 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.116 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 120.135 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2082 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 120.0379 calculate D2E/DX2 analytically ! ! A9 A(4,3,18) 119.7533 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2405 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.7361 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.0158 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3703 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 120.8758 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 119.7435 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3312 calculate D2E/DX2 analytically ! ! A17 A(1,6,20) 120.0179 calculate D2E/DX2 analytically ! ! A18 A(5,6,20) 119.6508 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 122.1592 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 117.5745 calculate D2E/DX2 analytically ! ! A21 A(5,7,21) 115.733 calculate D2E/DX2 analytically ! ! A22 A(8,7,21) 116.0522 calculate D2E/DX2 analytically ! ! A23 A(15,7,21) 114.0658 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 122.1579 calculate D2E/DX2 analytically ! ! A25 A(7,8,22) 116.0528 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 117.5748 calculate D2E/DX2 analytically ! ! A27 A(9,8,22) 115.7328 calculate D2E/DX2 analytically ! ! A28 A(15,8,22) 114.0664 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 119.7436 calculate D2E/DX2 analytically ! ! A30 A(8,9,14) 120.8756 calculate D2E/DX2 analytically ! ! A31 A(10,9,14) 119.3704 calculate D2E/DX2 analytically ! ! A32 A(9,10,11) 120.3311 calculate D2E/DX2 analytically ! ! A33 A(9,10,23) 119.6509 calculate D2E/DX2 analytically ! ! A34 A(11,10,23) 120.018 calculate D2E/DX2 analytically ! ! A35 A(10,11,12) 120.0988 calculate D2E/DX2 analytically ! ! A36 A(10,11,24) 119.7715 calculate D2E/DX2 analytically ! ! A37 A(12,11,24) 120.1288 calculate D2E/DX2 analytically ! ! A38 A(11,12,13) 119.748 calculate D2E/DX2 analytically ! ! A39 A(11,12,25) 120.1159 calculate D2E/DX2 analytically ! ! A40 A(13,12,25) 120.1352 calculate D2E/DX2 analytically ! ! A41 A(12,13,14) 120.2082 calculate D2E/DX2 analytically ! ! A42 A(12,13,26) 120.038 calculate D2E/DX2 analytically ! ! A43 A(14,13,26) 119.7532 calculate D2E/DX2 analytically ! ! A44 A(9,14,13) 120.2405 calculate D2E/DX2 analytically ! ! A45 A(9,14,27) 119.0156 calculate D2E/DX2 analytically ! ! A46 A(13,14,27) 120.7363 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0725 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 179.7194 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.5896 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) 0.0573 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.3912 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,20) -179.62 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.9455 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,20) 0.0433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2794 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,18) 179.4548 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -179.9263 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,18) -0.1921 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0236 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 179.0107 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -179.7113 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,19) -0.7242 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.4354 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) -178.3858 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) -178.569 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,7) 2.6098 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.6428 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,20) 179.3684 calculate D2E/DX2 analytically ! ! D23 D(7,5,6,1) 178.192 calculate D2E/DX2 analytically ! ! D24 D(7,5,6,20) -1.7969 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,8) 50.2139 calculate D2E/DX2 analytically ! ! D26 D(4,5,7,15) -18.5963 calculate D2E/DX2 analytically ! ! D27 D(4,5,7,21) -158.2714 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,8) -128.6029 calculate D2E/DX2 analytically ! ! D29 D(6,5,7,15) 162.5868 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,21) 22.9117 calculate D2E/DX2 analytically ! ! D31 D(5,7,8,9) 150.0136 calculate D2E/DX2 analytically ! ! D32 D(5,7,8,22) -1.4148 calculate D2E/DX2 analytically ! ! D33 D(21,7,8,9) -1.4169 calculate D2E/DX2 analytically ! ! D34 D(21,7,8,22) -152.8452 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,10) -128.5911 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,14) 50.2252 calculate D2E/DX2 analytically ! ! D37 D(15,8,9,10) 162.5978 calculate D2E/DX2 analytically ! ! D38 D(15,8,9,14) -18.5859 calculate D2E/DX2 analytically ! ! D39 D(22,8,9,10) 22.9216 calculate D2E/DX2 analytically ! ! D40 D(22,8,9,14) -158.2621 calculate D2E/DX2 analytically ! ! D41 D(8,9,10,11) 178.1916 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,23) -1.7973 calculate D2E/DX2 analytically ! ! D43 D(14,9,10,11) -0.6426 calculate D2E/DX2 analytically ! ! D44 D(14,9,10,23) 179.3684 calculate D2E/DX2 analytically ! ! D45 D(8,9,14,13) -178.3854 calculate D2E/DX2 analytically ! ! D46 D(8,9,14,27) 2.6094 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,13) 0.4352 calculate D2E/DX2 analytically ! ! D48 D(10,9,14,27) -178.57 calculate D2E/DX2 analytically ! ! D49 D(9,10,11,12) 0.3911 calculate D2E/DX2 analytically ! ! D50 D(9,10,11,24) -179.9455 calculate D2E/DX2 analytically ! ! D51 D(23,10,11,12) -179.6199 calculate D2E/DX2 analytically ! ! D52 D(23,10,11,24) 0.0435 calculate D2E/DX2 analytically ! ! D53 D(10,11,12,13) 0.0723 calculate D2E/DX2 analytically ! ! D54 D(10,11,12,25) 179.7194 calculate D2E/DX2 analytically ! ! D55 D(24,11,12,13) -179.5898 calculate D2E/DX2 analytically ! ! D56 D(24,11,12,25) 0.0573 calculate D2E/DX2 analytically ! ! D57 D(11,12,13,14) -0.2792 calculate D2E/DX2 analytically ! ! D58 D(11,12,13,26) 179.4549 calculate D2E/DX2 analytically ! ! D59 D(25,12,13,14) -179.9262 calculate D2E/DX2 analytically ! ! D60 D(25,12,13,26) -0.1921 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,9) 0.0236 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,27) 179.0115 calculate D2E/DX2 analytically ! ! D63 D(26,13,14,9) -179.7113 calculate D2E/DX2 analytically ! ! D64 D(26,13,14,27) -0.7234 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 3.371326 -7.247871 0.660376 2 6 0 2.610133 -6.736775 -0.393567 3 6 0 3.091722 -5.654637 -1.135963 4 6 0 4.324351 -5.082486 -0.823441 5 6 0 5.088853 -5.588432 0.236322 6 6 0 4.607181 -6.678845 0.971435 7 6 0 6.390163 -4.965992 0.605008 8 6 0 6.533896 -3.500370 0.823440 9 6 0 7.535513 -2.934482 1.768594 10 6 0 7.129635 -2.011641 2.740722 11 6 0 8.050886 -1.501995 3.656932 12 6 0 9.387553 -1.904418 3.603918 13 6 0 9.798731 -2.817998 2.629033 14 6 0 8.878404 -3.331206 1.715785 15 8 0 7.027465 -4.126529 -0.373367 16 1 0 3.006185 -8.092634 1.236950 17 1 0 1.650614 -7.182189 -0.638735 18 1 0 2.507855 -5.259182 -1.961992 19 1 0 4.713839 -4.252249 -1.404243 20 1 0 5.201225 -7.081533 1.787881 21 1 0 7.079510 -5.603338 1.161275 22 1 0 5.633025 -2.902910 0.674047 23 1 0 6.091107 -1.692890 2.779269 24 1 0 7.726074 -0.787498 4.407521 25 1 0 10.105496 -1.504597 4.313762 26 1 0 10.838587 -3.127347 2.577935 27 1 0 9.191420 -4.028817 0.945276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396935 0.000000 3 C 2.417314 1.397892 0.000000 4 C 2.792644 2.420745 1.394418 0.000000 5 C 2.425584 2.803481 2.424063 1.401265 0.000000 6 C 1.395667 2.419667 2.790475 2.418664 1.400500 7 C 3.784628 4.292021 3.792746 2.514283 1.488881 8 C 4.906342 5.229850 4.508735 3.177640 2.606311 9 C 6.097042 6.587240 5.965146 4.652325 3.921409 10 C 6.772800 7.250969 6.678686 5.477497 4.819776 11 C 7.993292 8.568037 8.050440 6.839644 6.096981 12 C 8.568075 9.233904 8.727434 7.438928 6.587221 13 C 8.050523 8.727477 8.197908 6.856845 5.965175 14 C 6.839741 7.438984 6.856857 5.500368 4.652373 15 O 4.917190 5.130947 4.290308 2.902284 2.503418 16 H 1.085998 2.157266 3.403214 3.878629 3.407314 17 H 2.157047 1.085899 2.158111 3.404664 3.889380 18 H 3.402540 2.157243 1.086098 2.151087 3.406250 19 H 3.877981 3.408800 2.161002 1.085507 2.148831 20 H 2.155799 3.404604 3.877487 3.403543 2.156227 21 H 4.087299 4.865958 4.602433 3.435300 2.195102 22 H 4.898383 4.997619 4.160092 2.950535 2.774844 23 H 6.537946 6.901076 6.326200 5.252649 4.758818 24 H 8.645307 9.198760 8.711858 7.575065 6.884969 25 H 9.575044 10.281785 9.803845 8.521373 7.646564 26 H 8.741609 9.463892 8.955119 7.604420 6.678288 27 H 6.657098 7.241469 6.646891 5.284594 4.445904 6 7 8 9 10 6 C 0.000000 7 C 2.499431 0.000000 8 C 3.719789 1.488765 0.000000 9 C 4.819838 2.606299 1.488886 0.000000 10 C 5.592489 3.719716 2.499438 1.400501 0.000000 11 C 6.772796 4.906274 3.784632 2.425582 1.395666 12 C 7.251005 5.229823 4.292025 2.803480 2.419669 13 C 6.678769 4.508757 3.792749 2.424063 2.790476 14 C 5.477598 3.177687 2.514282 1.401262 2.418665 15 O 3.765712 1.438079 1.438066 2.503414 3.765732 16 H 2.152321 4.650435 5.805568 6.885055 7.499509 17 H 3.404012 5.377894 6.288098 7.646586 8.256813 18 H 3.876546 4.663449 5.202024 6.678236 7.350026 19 H 3.397586 2.712301 2.973298 4.445812 5.295010 20 H 1.087028 2.699681 3.940924 4.758918 5.507311 21 H 2.702806 1.091257 2.198704 2.774809 3.923958 22 H 3.924090 2.198712 1.091258 2.195105 2.702840 23 H 5.507272 3.940818 2.699688 2.156229 1.087028 24 H 7.499476 5.805478 4.650441 3.407314 2.152321 25 H 8.256843 6.288070 5.377898 3.889379 3.404012 26 H 7.350129 5.202070 4.663450 3.406249 3.876547 27 H 5.295146 2.973402 2.712293 2.148825 3.397584 11 12 13 14 15 11 C 0.000000 12 C 1.396938 0.000000 13 C 2.417313 1.397890 0.000000 14 C 2.792642 2.420745 1.394420 0.000000 15 O 4.917202 5.130944 4.290288 2.902252 0.000000 16 H 8.645337 9.198827 8.711966 7.575185 5.873143 17 H 9.575011 10.281789 9.803891 8.521430 6.190154 18 H 8.741507 9.463828 8.955096 7.604408 4.922754 19 H 6.656972 7.241380 6.646843 5.284552 2.536016 20 H 6.537978 6.901148 6.326320 5.252789 4.091235 21 H 4.898254 4.997557 4.160119 2.950607 2.130446 22 H 4.087323 4.865964 4.602421 3.435278 2.130442 23 H 2.155798 3.404607 3.877488 3.403543 4.091269 24 H 1.085998 2.157267 3.403212 3.878628 5.873165 25 H 2.157048 1.085899 2.158110 3.404665 6.190152 26 H 3.402540 2.157242 1.086098 2.151088 4.922722 27 H 3.877980 3.408800 2.161006 1.085507 2.535954 16 17 18 19 20 16 H 0.000000 17 H 2.486901 0.000000 18 H 4.302326 2.486730 0.000000 19 H 4.963924 4.307423 2.488245 0.000000 20 H 2.478720 4.301795 4.963542 4.293256 0.000000 21 H 4.774338 5.933441 5.547366 3.742155 2.470962 22 H 5.843833 5.991262 4.718835 2.642898 4.346029 23 H 7.269953 7.844306 6.930923 5.094013 5.550875 24 H 9.257153 10.162085 9.369976 7.406393 7.269955 25 H 10.162147 11.324633 10.545432 8.325571 7.844372 26 H 9.370103 10.545499 9.724029 7.391595 6.931062 27 H 7.406538 8.325658 7.391619 5.061510 5.094184 21 22 23 24 25 21 H 0.000000 22 H 3.101938 0.000000 23 H 4.345855 2.471022 0.000000 24 H 5.843669 4.774374 2.478720 0.000000 25 H 5.991197 5.933447 4.301795 2.486899 0.000000 26 H 4.718910 5.547345 4.963544 4.302326 2.486732 27 H 2.643091 3.742112 4.293254 4.963922 4.307427 26 27 26 H 0.000000 27 H 2.488249 0.000000 Stoichiometry C14H12O Framework group C1[X(C14H12O)] Deg. of freedom 75 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 -3.905429 1.188421 0.849213 2 6 0 -4.613468 0.562334 -0.179439 3 6 0 -3.984127 -0.408989 -0.963380 4 6 0 -2.652964 -0.748793 -0.724761 5 6 0 -1.937221 -0.119528 0.302509 6 6 0 -2.574322 0.846113 1.091838 7 6 0 -0.505158 -0.445609 0.546706 8 6 0 0.505168 -0.445621 -0.546757 9 6 0 1.937230 -0.119529 -0.302534 10 6 0 2.574279 0.846280 -1.091701 11 6 0 3.905375 1.188595 -0.849037 12 6 0 4.613457 0.562351 0.179492 13 6 0 3.984167 -0.409133 0.963271 14 6 0 2.653011 -0.748946 0.724612 15 8 0 0.000003 -1.676041 -0.000033 16 1 0 -4.390269 1.939083 1.466325 17 1 0 -5.650512 0.825180 -0.365527 18 1 0 -4.532816 -0.905087 -1.758638 19 1 0 -2.160615 -1.513122 -1.317820 20 1 0 -2.026467 1.329691 1.896596 21 1 0 -0.130461 -0.215464 1.545443 22 1 0 0.130487 -0.215462 -1.545499 23 1 0 2.026392 1.329979 -1.896365 24 1 0 4.390177 1.939387 -1.466022 25 1 0 5.650494 0.825206 0.365608 26 1 0 4.532886 -0.905351 1.758433 27 1 0 2.160694 -1.513389 1.317550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9263992 0.2576276 0.2540391 Standard basis: 6-31G(d,p) (6D, 7F) There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 504 primitive gaussians, 285 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 861.8664919580 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 861.8458653805 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 4.63D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=842468725. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13572387. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2121 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 670 236. Error on total polarization charges = 0.00816 SCF Done: E(RB3LYP) = -615.950497377 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 285 NOA= 52 NOB= 52 NVA= 233 NVB= 233 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=842210019. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.04D-13 3.33D-08 XBig12= 4.49D+01 1.91D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.04D-13 3.33D-08 XBig12= 1.38D-01 1.35D-01. 3 vectors produced by pass 2 Test12= 4.04D-13 3.33D-08 XBig12= 2.73D-04 2.83D-03. 3 vectors produced by pass 3 Test12= 4.04D-13 3.33D-08 XBig12= 4.56D-07 1.26D-04. 3 vectors produced by pass 4 Test12= 4.04D-13 3.33D-08 XBig12= 1.46D-09 7.72D-06. 3 vectors produced by pass 5 Test12= 4.04D-13 3.33D-08 XBig12= 3.23D-12 4.56D-07. 1 vectors produced by pass 6 Test12= 4.04D-13 3.33D-08 XBig12= 1.05D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 19 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.6523 Anisotropy = 168.9194 XX= 48.1836 YX= 52.8504 ZX= -3.3022 XY= 52.2456 YY= 79.2821 ZY= -89.6114 XZ= -2.5379 YZ= -90.7689 ZZ= 78.4910 Eigenvalues: -28.9726 53.6641 181.2652 2 C Isotropic = 68.9577 Anisotropy = 169.1610 XX= -8.6828 YX= 45.7086 ZX= -37.4825 XY= 48.0078 YY= 112.0923 ZY= -55.0441 XZ= -38.9367 YZ= -54.2517 ZZ= 103.4637 Eigenvalues: -27.9660 53.1074 181.7317 3 C Isotropic = 67.9508 Anisotropy = 170.8345 XX= 43.7274 YX= 8.4833 ZX= -54.2595 XY= 7.1177 YY= 99.7559 ZY= -86.8604 XZ= -54.8708 YZ= -87.6124 ZZ= 60.3691 Eigenvalues: -30.8051 52.8170 181.8404 4 C Isotropic = 73.9063 Anisotropy = 170.8659 XX= 52.1691 YX= 50.9109 ZX= -6.9616 XY= 45.3325 YY= 83.4779 ZY= -91.8445 XZ= -2.1388 YZ= -93.2430 ZZ= 86.0719 Eigenvalues: -22.1015 56.0034 187.8169 5 C Isotropic = 58.0833 Anisotropy = 171.6419 XX= -7.5170 YX= 43.1016 ZX= -32.1944 XY= 44.8431 YY= 98.0477 ZY= -64.0559 XZ= -37.6522 YZ= -63.4717 ZZ= 83.7191 Eigenvalues: -25.1612 26.8998 172.5112 6 C Isotropic = 69.0906 Anisotropy = 160.7262 XX= 48.0196 YX= 7.7313 ZX= -52.4804 XY= -0.7468 YY= 104.9194 ZY= -79.9448 XZ= -52.2042 YZ= -86.4524 ZZ= 54.3329 Eigenvalues: -29.6034 60.6340 176.2414 7 C Isotropic = 125.7448 Anisotropy = 68.5000 XX= 146.9808 YX= -5.7936 ZX= 37.9416 XY= 3.1250 YY= 118.3218 ZY= -0.3114 XZ= 38.1620 YZ= -2.2428 ZZ= 111.9317 Eigenvalues: 87.5588 118.2641 171.4115 8 C Isotropic = 125.7444 Anisotropy = 68.4957 XX= 146.9780 YX= 5.7936 ZX= 37.9403 XY= -3.1250 YY= 118.3236 ZY= 0.3113 XZ= 38.1608 YZ= 2.2414 ZZ= 111.9317 Eigenvalues: 87.5592 118.2659 171.4083 9 C Isotropic = 58.0826 Anisotropy = 171.6416 XX= -7.5157 YX= -43.0994 ZX= -32.2032 XY= -44.8385 YY= 98.0193 ZY= 64.0590 XZ= -37.6603 YZ= 63.4727 ZZ= 83.7441 Eigenvalues: -25.1619 26.8993 172.5103 10 C Isotropic = 69.0918 Anisotropy = 160.7274 XX= 48.0185 YX= -7.7242 ZX= -52.4844 XY= 0.7545 YY= 104.8905 ZY= 79.9523 XZ= -52.2071 YZ= 86.4596 ZZ= 54.3664 Eigenvalues: -29.6015 60.6334 176.2434 11 C Isotropic = 68.6522 Anisotropy = 168.9198 XX= 48.1880 YX= -52.8493 ZX= -3.3150 XY= -52.2450 YY= 79.2452 ZY= 89.6128 XZ= -2.5506 YZ= 90.7701 ZZ= 78.5233 Eigenvalues: -28.9730 53.6640 181.2654 12 C Isotropic = 68.9580 Anisotropy = 169.1603 XX= -8.6800 YX= -45.7053 ZX= -37.4913 XY= -48.0040 YY= 112.0698 ZY= 55.0443 XZ= -38.9457 YZ= 54.2523 ZZ= 103.4843 Eigenvalues: -27.9654 53.1079 181.7316 13 C Isotropic = 67.9508 Anisotropy = 170.8345 XX= 43.7259 YX= -8.4744 ZX= -54.2643 XY= -7.1093 YY= 99.7248 ZY= 86.8650 XZ= -54.8757 YZ= 87.6170 ZZ= 60.4019 Eigenvalues: -30.8049 52.8169 181.8405 14 C Isotropic = 73.9067 Anisotropy = 170.8661 XX= 52.1726 YX= -50.9094 ZX= -6.9733 XY= -45.3324 YY= 83.4430 ZY= 91.8450 XZ= -2.1498 YZ= 93.2424 ZZ= 86.1045 Eigenvalues: -22.1009 56.0036 187.8174 15 O Isotropic = 271.0216 Anisotropy = 150.7672 XX= 366.9910 YX= -0.0083 ZX= 17.5266 XY= -0.0176 YY= 135.3102 ZY= 0.0160 XZ= 15.7010 YZ= 0.0150 ZZ= 310.7637 Eigenvalues: 135.3102 306.2217 371.5331 16 H Isotropic = 24.2566 Anisotropy = 4.7314 XX= 26.6741 YX= -0.7063 ZX= 1.7273 XY= -0.9325 YY= 22.5986 ZY= 1.6507 XZ= 1.6621 YZ= 1.6295 ZZ= 23.4969 Eigenvalues: 20.8474 24.5115 27.4108 17 H Isotropic = 24.2770 Anisotropy = 4.0427 XX= 24.5694 YX= -0.7094 ZX= 0.7442 XY= -0.6330 YY= 23.7972 ZY= 2.8295 XZ= 0.5804 YZ= 2.8118 ZZ= 24.4643 Eigenvalues: 21.0392 24.8196 26.9721 18 H Isotropic = 24.1758 Anisotropy = 5.1189 XX= 26.7502 YX= -1.8815 ZX= 0.4925 XY= -1.9937 YY= 23.0351 ZY= 1.7430 XZ= 0.4930 YZ= 1.6971 ZZ= 22.7421 Eigenvalues: 20.6769 24.2621 27.5883 19 H Isotropic = 24.2956 Anisotropy = 10.7038 XX= 28.8982 YX= 0.9626 ZX= 4.4069 XY= 0.4081 YY= 21.2177 ZY= 1.7092 XZ= 4.5289 YZ= 1.4687 ZZ= 22.7708 Eigenvalues: 19.6063 21.8490 31.4314 20 H Isotropic = 24.2392 Anisotropy = 7.8950 XX= 26.9634 YX= -3.0944 ZX= -1.2633 XY= -3.3242 YY= 23.0596 ZY= 1.8327 XZ= -1.5870 YZ= 2.1378 ZZ= 22.6946 Eigenvalues: 20.5614 22.6537 29.5025 21 H Isotropic = 28.2085 Anisotropy = 7.7874 XX= 29.9244 YX= -0.9436 ZX= 5.2860 XY= -4.3399 YY= 23.6481 ZY= 4.1250 XZ= -0.3852 YZ= 3.9802 ZZ= 31.0532 Eigenvalues: 20.6018 30.6237 33.4002 22 H Isotropic = 28.2082 Anisotropy = 7.7879 XX= 29.9238 YX= 0.9436 ZX= 5.2861 XY= 4.3400 YY= 23.6480 ZY= -4.1250 XZ= -0.3840 YZ= -3.9802 ZZ= 31.0527 Eigenvalues: 20.6014 30.6230 33.4001 23 H Isotropic = 24.2391 Anisotropy = 7.8951 XX= 26.9633 YX= 3.0947 ZX= -1.2628 XY= 3.3246 YY= 23.0603 ZY= -1.8328 XZ= -1.5864 YZ= -2.1378 ZZ= 22.6938 Eigenvalues: 20.5613 22.6536 29.5025 24 H Isotropic = 24.2565 Anisotropy = 4.7315 XX= 26.6742 YX= 0.7061 ZX= 1.7274 XY= 0.9323 YY= 22.5992 ZY= -1.6508 XZ= 1.6623 YZ= -1.6296 ZZ= 23.4963 Eigenvalues: 20.8473 24.5114 27.4109 25 H Isotropic = 24.2770 Anisotropy = 4.0427 XX= 24.5695 YX= 0.7093 ZX= 0.7444 XY= 0.6329 YY= 23.7983 ZY= -2.8296 XZ= 0.5806 YZ= -2.8119 ZZ= 24.4633 Eigenvalues: 21.0392 24.8196 26.9722 26 H Isotropic = 24.1758 Anisotropy = 5.1188 XX= 26.7500 YX= 1.8815 ZX= 0.4928 XY= 1.9938 YY= 23.0358 ZY= -1.7429 XZ= 0.4933 YZ= -1.6971 ZZ= 22.7415 Eigenvalues: 20.6769 24.2622 27.5883 27 H Isotropic = 24.2955 Anisotropy = 10.7038 XX= 28.8983 YX= -0.9632 ZX= 4.4066 XY= -0.4086 YY= 21.2182 ZY= -1.7093 XZ= 4.5288 YZ= -1.4691 ZZ= 22.7700 Eigenvalues: 19.6061 21.8491 31.4314 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=842210679. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 84. 81 vectors produced by pass 0 Test12= 1.44D-14 1.19D-09 XBig12= 2.35D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.44D-14 1.19D-09 XBig12= 3.06D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 1.44D-14 1.19D-09 XBig12= 2.04D-01 6.91D-02. 81 vectors produced by pass 3 Test12= 1.44D-14 1.19D-09 XBig12= 8.13D-04 3.76D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.19D-09 XBig12= 9.22D-07 9.88D-05. 55 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 7.73D-10 2.92D-06. 5 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 6.34D-13 7.87D-08. 3 vectors produced by pass 7 Test12= 1.44D-14 1.19D-09 XBig12= 7.63D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 468 with 84 vectors. Isotropic polarizability for W= 0.000000 177.27 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 -0.203756D+02 0.383632D-04 -0.971108D+01 2 0.105189D-01 -0.174464D+03 -0.328233D-01 3 -0.103542D+03 -0.349067D-01 0.189518D+03 DQ contribution to OR G for W= 0.000000: 1 2 3 1 -0.159566D+02 0.144346D-01 -0.163084D+03 2 0.139774D-02 -0.327476D+03 -0.636512D-01 3 0.460571D+02 -0.571035D-01 0.343432D+03 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.353759D+01 -0.660289D-03 0.136851D+02 2 -0.660289D-03 0.270230D+01 0.183817D-02 3 0.136851D+02 0.183817D-02 -0.115620D+02 OR G Eigenvalues: -19.6416 2.7023 11.6173 Iso= 1.7740 Eigenvectors: (1) -0.508406 -0.000086 0.861118 (2) -0.000079 1.000000 0.000053 (3) 0.861118 0.000041 0.508406 w= 0.000000 a.u., Optical Rotation Beta= 1.7740 au. Molar Mass = 196.2482 grams/mole, [Alpha]D (static) = 349.40 deg. AAT (total): 0.2654 0.2577 -0.0518 0.3645 0.2142 0.1884 -0.2451 0.1114 -0.5098 0.0082 0.1733 0.1852 0.0814 0.4106 0.3390 0.0417 -0.2547 -0.4401 -0.2501 -0.0733 0.2460 -0.2415 0.5781 -0.0194 0.3255 -0.0762 -0.3008 -0.2550 -0.2835 0.1764 -0.3511 0.1008 -0.1689 0.2531 -0.1409 0.1580 0.0052 -0.1396 0.0549 -0.1454 -0.4767 0.1856 -0.1483 -0.4682 0.5756 0.2146 0.2171 -0.3005 0.3048 -0.1823 0.1438 -0.3376 0.1436 -0.0507 -0.0067 0.1670 0.0781 -0.2727 -0.1896 -0.5044 -0.1551 0.3384 0.1431 -0.0067 -0.1669 0.0781 0.2727 -0.1896 0.5044 -0.1551 -0.3385 0.1431 0.0052 0.1396 0.0549 0.1454 -0.4767 -0.1858 -0.1482 0.4681 0.5756 0.2146 -0.2170 -0.3005 -0.3047 -0.1823 -0.1439 -0.3377 -0.1437 -0.0507 0.2654 -0.2577 -0.0519 -0.3644 0.2143 -0.1882 -0.2452 -0.1113 -0.5098 0.0082 -0.1734 0.1852 -0.0815 0.4106 -0.3388 0.0416 0.2548 -0.4401 -0.2501 0.0732 0.2460 0.2414 0.5781 0.0196 0.3256 0.0764 -0.3008 -0.2550 0.2835 0.1764 0.3510 0.1007 0.1689 0.2532 0.1409 0.1581 0.1859 0.0000 -0.6931 0.0000 0.2819 0.0000 0.6163 0.0000 -0.3435 0.0385 0.1340 -0.1760 0.0230 -0.1444 0.0036 -0.0046 0.0802 0.1140 -0.0063 -0.0592 -0.0764 0.0160 0.0529 -0.1604 0.0309 0.1713 -0.0469 -0.0470 -0.1927 0.1107 -0.0273 -0.0891 -0.1100 0.0334 -0.0308 0.1227 -0.0766 -0.0564 0.0263 -0.0315 -0.1495 -0.0679 0.0050 0.0337 0.2135 0.0381 -0.0746 -0.0089 -0.0046 -0.1825 -0.0758 -0.0326 -0.0235 0.1632 -0.0135 0.1392 -0.0277 -0.0346 -0.0725 0.0008 0.0205 -0.0798 0.0220 -0.0135 -0.1392 -0.0277 0.0346 -0.0725 -0.0008 0.0205 0.0798 0.0220 0.0381 0.0746 -0.0088 0.0046 -0.1825 0.0758 -0.0326 0.0234 0.1632 0.0385 -0.1339 -0.1760 -0.0230 -0.1444 -0.0036 -0.0047 -0.0802 0.1140 -0.0063 0.0592 -0.0764 -0.0161 0.0529 0.1604 0.0309 -0.1713 -0.0469 -0.0470 0.1927 0.1108 0.0273 -0.0891 0.1100 0.0335 0.0308 0.1228 -0.0766 0.0564 0.0264 0.0315 -0.1495 0.0678 0.0050 -0.0338 0.2135 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17029 -10.25037 -10.25008 -10.20190 -10.20190 Alpha occ. eigenvalues -- -10.19406 -10.19406 -10.19328 -10.19328 -10.19307 Alpha occ. eigenvalues -- -10.19307 -10.19202 -10.19202 -10.19125 -10.19125 Alpha occ. eigenvalues -- -1.07993 -0.85812 -0.85658 -0.76550 -0.76533 Alpha occ. eigenvalues -- -0.74705 -0.74630 -0.67599 -0.65175 -0.61181 Alpha occ. eigenvalues -- -0.60549 -0.58689 -0.57604 -0.53003 -0.52105 Alpha occ. eigenvalues -- -0.48310 -0.47788 -0.45590 -0.45492 -0.43850 Alpha occ. eigenvalues -- -0.43660 -0.42084 -0.42076 -0.39814 -0.39716 Alpha occ. eigenvalues -- -0.38229 -0.36923 -0.35455 -0.34654 -0.34241 Alpha occ. eigenvalues -- -0.34227 -0.32809 -0.28670 -0.25630 -0.25447 Alpha occ. eigenvalues -- -0.25262 -0.23321 Alpha virt. eigenvalues -- -0.02361 -0.00581 -0.00503 0.00168 0.09829 Alpha virt. eigenvalues -- 0.10020 0.11065 0.11492 0.11632 0.13790 Alpha virt. eigenvalues -- 0.14995 0.16073 0.16258 0.16474 0.16945 Alpha virt. eigenvalues -- 0.17221 0.19081 0.19674 0.20893 0.21683 Alpha virt. eigenvalues -- 0.25111 0.26266 0.27366 0.30148 0.30267 Alpha virt. eigenvalues -- 0.31829 0.32370 0.33632 0.33644 0.36117 Alpha virt. eigenvalues -- 0.37414 0.45029 0.46928 0.49892 0.51726 Alpha virt. eigenvalues -- 0.53126 0.53206 0.53605 0.53990 0.54777 Alpha virt. eigenvalues -- 0.55554 0.56792 0.57927 0.58100 0.58825 Alpha virt. eigenvalues -- 0.59155 0.59178 0.59678 0.59897 0.60906 Alpha virt. eigenvalues -- 0.61043 0.61085 0.61635 0.61982 0.62937 Alpha virt. eigenvalues -- 0.64718 0.64772 0.65352 0.66266 0.67500 Alpha virt. eigenvalues -- 0.71037 0.75111 0.76395 0.80869 0.80875 Alpha virt. eigenvalues -- 0.81390 0.81521 0.81933 0.82103 0.82189 Alpha virt. eigenvalues -- 0.83503 0.84192 0.86580 0.86896 0.88060 Alpha virt. eigenvalues -- 0.88714 0.89204 0.90729 0.91628 0.93301 Alpha virt. eigenvalues -- 0.94537 0.94877 0.96214 0.98192 0.99361 Alpha virt. eigenvalues -- 1.01752 1.07010 1.08540 1.08910 1.09510 Alpha virt. eigenvalues -- 1.12186 1.14577 1.15662 1.16099 1.19379 Alpha virt. eigenvalues -- 1.20415 1.24053 1.25908 1.27364 1.27437 Alpha virt. eigenvalues -- 1.32692 1.34088 1.36472 1.39916 1.39941 Alpha virt. eigenvalues -- 1.40446 1.40990 1.41591 1.41748 1.42280 Alpha virt. eigenvalues -- 1.43393 1.44004 1.46529 1.46739 1.51492 Alpha virt. eigenvalues -- 1.53506 1.54541 1.63690 1.71261 1.71780 Alpha virt. eigenvalues -- 1.74913 1.75896 1.77540 1.79049 1.80519 Alpha virt. eigenvalues -- 1.84845 1.86729 1.87496 1.87771 1.89359 Alpha virt. eigenvalues -- 1.89668 1.92336 1.92551 1.94242 1.94645 Alpha virt. eigenvalues -- 1.96340 1.96956 1.97037 1.99251 1.99619 Alpha virt. eigenvalues -- 2.00531 2.02079 2.03526 2.06681 2.07508 Alpha virt. eigenvalues -- 2.07667 2.08585 2.14336 2.16162 2.19409 Alpha virt. eigenvalues -- 2.21958 2.25922 2.26537 2.28126 2.29644 Alpha virt. eigenvalues -- 2.30740 2.31227 2.31407 2.35311 2.36685 Alpha virt. eigenvalues -- 2.37541 2.38101 2.38178 2.40885 2.40998 Alpha virt. eigenvalues -- 2.41984 2.42024 2.43841 2.44415 2.44693 Alpha virt. eigenvalues -- 2.48346 2.49262 2.49677 2.50528 2.51934 Alpha virt. eigenvalues -- 2.51959 2.55180 2.57571 2.59634 2.59826 Alpha virt. eigenvalues -- 2.60250 2.62602 2.64962 2.65791 2.65912 Alpha virt. eigenvalues -- 2.68123 2.68893 2.74289 2.75794 2.76534 Alpha virt. eigenvalues -- 2.77682 2.78604 2.80470 2.84845 2.90327 Alpha virt. eigenvalues -- 2.92144 2.94432 2.99216 3.02693 3.05301 Alpha virt. eigenvalues -- 3.05443 3.06388 3.19153 3.19635 3.23804 Alpha virt. eigenvalues -- 3.23877 3.24861 3.25102 3.31616 3.32813 Alpha virt. eigenvalues -- 3.40494 3.42060 3.45341 3.47356 3.51004 Alpha virt. eigenvalues -- 3.51247 3.89445 3.89976 3.97742 4.12991 Alpha virt. eigenvalues -- 4.13076 4.15505 4.15673 4.16616 4.16926 Alpha virt. eigenvalues -- 4.33153 4.38993 4.43455 4.43660 4.52568 Alpha virt. eigenvalues -- 4.57885 4.84157 4.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843379 0.544583 -0.030166 -0.043271 -0.013829 0.506352 2 C 0.544583 4.825136 0.541023 -0.040921 -0.033708 -0.042264 3 C -0.030166 0.541023 4.845139 0.508743 -0.021833 -0.044294 4 C -0.043271 -0.040921 0.508743 4.951308 0.522605 -0.050526 5 C -0.013829 -0.033708 -0.021833 0.522605 4.728037 0.510157 6 C 0.506352 -0.042264 -0.044294 -0.050526 0.510157 4.959373 7 C 0.006146 0.000391 0.006231 -0.047604 0.347947 -0.052541 8 C -0.000167 0.000019 -0.000049 -0.007943 -0.027740 0.002186 9 C -0.000002 0.000000 0.000003 0.000461 0.001275 0.000021 10 C 0.000000 0.000000 0.000000 -0.000010 0.000021 -0.000001 11 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 14 C 0.000000 0.000000 0.000000 -0.000012 0.000461 -0.000010 15 O -0.000065 -0.000001 0.000501 -0.002286 -0.023984 0.002084 16 H 0.369644 -0.040422 0.004479 0.000829 0.003209 -0.036040 17 H -0.040703 0.372521 -0.040862 0.004634 0.000615 0.004759 18 H 0.004377 -0.040712 0.370687 -0.037765 0.003504 0.000942 19 H 0.000120 0.004596 -0.040678 0.364912 -0.041106 0.006853 20 H -0.042165 0.004693 0.000306 0.005837 -0.047437 0.372286 21 H -0.000020 0.000008 -0.000123 0.005942 -0.040710 -0.005603 22 H -0.000002 -0.000003 -0.000310 0.003820 0.000350 -0.000234 23 H 0.000000 0.000000 0.000000 -0.000003 0.000018 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 -0.000001 0.000100 -0.000006 7 8 9 10 11 12 1 C 0.006146 -0.000167 -0.000002 0.000000 0.000000 0.000000 2 C 0.000391 0.000019 0.000000 0.000000 0.000000 0.000000 3 C 0.006231 -0.000049 0.000003 0.000000 0.000000 0.000000 4 C -0.047604 -0.007943 0.000461 -0.000010 0.000000 0.000000 5 C 0.347947 -0.027740 0.001275 0.000021 -0.000002 0.000000 6 C -0.052541 0.002186 0.000021 -0.000001 0.000000 0.000000 7 C 5.017529 0.258705 -0.027743 0.002185 -0.000167 0.000019 8 C 0.258705 5.017519 0.347951 -0.052544 0.006146 0.000391 9 C -0.027743 0.347951 4.728058 0.510150 -0.013828 -0.033708 10 C 0.002185 -0.052544 0.510150 4.959368 0.506357 -0.042265 11 C -0.000167 0.006146 -0.013828 0.506357 4.843378 0.544580 12 C 0.000019 0.000391 -0.033708 -0.042265 0.544580 4.825137 13 C -0.000049 0.006231 -0.021834 -0.044294 -0.030166 0.541025 14 C -0.007942 -0.047604 0.522612 -0.050522 -0.043272 -0.040920 15 O 0.117234 0.117231 -0.023981 0.002084 -0.000065 -0.000001 16 H -0.000167 0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000187 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.016603 0.001669 0.000100 -0.000006 0.000000 0.000000 20 H -0.008556 0.000203 0.000017 -0.000001 0.000000 0.000000 21 H 0.373262 -0.030811 0.000351 -0.000234 -0.000002 -0.000003 22 H -0.030808 0.373261 -0.040711 -0.005601 -0.000020 0.000008 23 H 0.000203 -0.008555 -0.047438 0.372287 -0.042165 0.004693 24 H 0.000001 -0.000167 0.003209 -0.036040 0.369644 -0.040422 25 H 0.000000 0.000006 0.000615 0.004759 -0.040703 0.372521 26 H 0.000002 -0.000187 0.003504 0.000942 0.004377 -0.040712 27 H 0.001669 -0.016603 -0.041107 0.006853 0.000120 0.004596 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.000065 0.369644 -0.040703 0.004377 2 C 0.000000 0.000000 -0.000001 -0.040422 0.372521 -0.040712 3 C 0.000000 0.000000 0.000501 0.004479 -0.040862 0.370687 4 C 0.000000 -0.000012 -0.002286 0.000829 0.004634 -0.037765 5 C 0.000003 0.000461 -0.023984 0.003209 0.000615 0.003504 6 C 0.000000 -0.000010 0.002084 -0.036040 0.004759 0.000942 7 C -0.000049 -0.007942 0.117234 -0.000167 0.000006 -0.000187 8 C 0.006231 -0.047604 0.117231 0.000001 0.000000 0.000002 9 C -0.021834 0.522612 -0.023981 0.000000 0.000000 0.000000 10 C -0.044294 -0.050522 0.002084 0.000000 0.000000 0.000000 11 C -0.030166 -0.043272 -0.000065 0.000000 0.000000 0.000000 12 C 0.541025 -0.040920 -0.000001 0.000000 0.000000 0.000000 13 C 4.845143 0.508738 0.000501 0.000000 0.000000 0.000000 14 C 0.508738 4.951301 -0.002289 0.000000 0.000000 0.000000 15 O 0.000501 -0.002289 8.342262 0.000000 0.000000 0.000002 16 H 0.000000 0.000000 0.000000 0.608315 -0.005770 -0.000180 17 H 0.000000 0.000000 0.000000 -0.005770 0.611027 -0.005782 18 H 0.000000 0.000000 0.000002 -0.000180 -0.005782 0.609015 19 H 0.000000 -0.000001 0.013526 0.000016 -0.000161 -0.005231 20 H 0.000000 -0.000003 0.000031 -0.005588 -0.000171 0.000017 21 H -0.000310 0.003820 -0.032422 -0.000004 0.000000 0.000002 22 H -0.000123 0.005941 -0.032423 0.000000 0.000000 0.000001 23 H 0.000306 0.005837 0.000031 0.000000 0.000000 0.000000 24 H 0.004479 0.000829 0.000000 0.000000 0.000000 0.000000 25 H -0.040862 0.004634 0.000000 0.000000 0.000000 0.000000 26 H 0.370687 -0.037765 0.000002 0.000000 0.000000 0.000000 27 H -0.040679 0.364911 0.013529 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000120 -0.042165 -0.000020 -0.000002 0.000000 0.000000 2 C 0.004596 0.004693 0.000008 -0.000003 0.000000 0.000000 3 C -0.040678 0.000306 -0.000123 -0.000310 0.000000 0.000000 4 C 0.364912 0.005837 0.005942 0.003820 -0.000003 0.000000 5 C -0.041106 -0.047437 -0.040710 0.000350 0.000018 0.000000 6 C 0.006853 0.372286 -0.005603 -0.000234 -0.000001 0.000000 7 C -0.016603 -0.008556 0.373262 -0.030808 0.000203 0.000001 8 C 0.001669 0.000203 -0.030811 0.373261 -0.008555 -0.000167 9 C 0.000100 0.000017 0.000351 -0.040711 -0.047438 0.003209 10 C -0.000006 -0.000001 -0.000234 -0.005601 0.372287 -0.036040 11 C 0.000000 0.000000 -0.000002 -0.000020 -0.042165 0.369644 12 C 0.000000 0.000000 -0.000003 0.000008 0.004693 -0.040422 13 C 0.000000 0.000000 -0.000310 -0.000123 0.000306 0.004479 14 C -0.000001 -0.000003 0.003820 0.005941 0.005837 0.000829 15 O 0.013526 0.000031 -0.032422 -0.032423 0.000031 0.000000 16 H 0.000016 -0.005588 -0.000004 0.000000 0.000000 0.000000 17 H -0.000161 -0.000171 0.000000 0.000000 0.000000 0.000000 18 H -0.005231 0.000017 0.000002 0.000001 0.000000 0.000000 19 H 0.605952 -0.000147 0.000302 -0.000377 -0.000001 0.000000 20 H -0.000147 0.615765 0.005808 -0.000008 0.000000 0.000000 21 H 0.000302 0.005808 0.604256 0.002079 -0.000008 0.000000 22 H -0.000377 -0.000008 0.002079 0.604257 0.005807 -0.000004 23 H -0.000001 0.000000 -0.000008 0.005807 0.615767 -0.005588 24 H 0.000000 0.000000 0.000000 -0.000004 -0.005588 0.608316 25 H 0.000000 0.000000 0.000000 0.000000 -0.000171 -0.005770 26 H 0.000000 0.000000 0.000001 0.000002 0.000017 -0.000180 27 H -0.000002 -0.000001 -0.000377 0.000302 -0.000147 0.000016 25 26 27 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000100 6 C 0.000000 0.000000 -0.000006 7 C 0.000000 0.000002 0.001669 8 C 0.000006 -0.000187 -0.016603 9 C 0.000615 0.003504 -0.041107 10 C 0.004759 0.000942 0.006853 11 C -0.040703 0.004377 0.000120 12 C 0.372521 -0.040712 0.004596 13 C -0.040862 0.370687 -0.040679 14 C 0.004634 -0.037765 0.364911 15 O 0.000000 0.000002 0.013529 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 -0.000002 20 H 0.000000 0.000000 -0.000001 21 H 0.000000 0.000001 -0.000377 22 H 0.000000 0.000002 0.000302 23 H -0.000171 0.000017 -0.000147 24 H -0.005770 -0.000180 0.000016 25 H 0.611028 -0.005782 -0.000161 26 H -0.005782 0.609016 -0.005231 27 H -0.000161 -0.005231 0.605952 Mulliken charges: 1 1 C -0.104211 2 C -0.094938 3 C -0.098797 4 C -0.138749 5 C 0.132048 6 C -0.133492 7 C 0.060837 8 C 0.060849 9 C 0.132025 10 C -0.133486 11 C -0.104212 12 C -0.094938 13 C -0.098796 14 C -0.138745 15 O -0.491498 16 H 0.101678 17 H 0.099889 18 H 0.101307 19 H 0.106268 20 H 0.099115 21 H 0.114795 22 H 0.114796 23 H 0.099114 24 H 0.101677 25 H 0.099888 26 H 0.101307 27 H 0.106268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002534 2 C 0.004951 3 C 0.002511 4 C -0.032480 5 C 0.132048 6 C -0.034377 7 C 0.175633 8 C 0.175645 9 C 0.132025 10 C -0.034372 11 C -0.002535 12 C 0.004950 13 C 0.002511 14 C -0.032477 15 O -0.491498 APT charges: 1 1 C 0.004775 2 C -0.054205 3 C 0.004330 4 C -0.086821 5 C 0.054857 6 C -0.080002 7 C 0.405070 8 C 0.405090 9 C 0.054860 10 C -0.080004 11 C 0.004775 12 C -0.054208 13 C 0.004336 14 C -0.086828 15 O -0.707193 16 H 0.016515 17 H 0.018931 18 H 0.015151 19 H 0.061905 20 H 0.029247 21 H -0.036166 22 H -0.036172 23 H 0.029247 24 H 0.016515 25 H 0.018931 26 H 0.015150 27 H 0.061913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021290 2 C -0.035274 3 C 0.019481 4 C -0.024915 5 C 0.054857 6 C -0.050755 7 C 0.368904 8 C 0.368918 9 C 0.054860 10 C -0.050757 11 C 0.021289 12 C -0.035276 13 C 0.019486 14 C -0.024915 15 O -0.707193 Electronic spatial extent (au): = 4308.3546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 2.1660 Z= 0.0000 Tot= 2.1660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.2284 YY= -89.3161 ZZ= -80.8904 XY= -0.0002 XZ= 2.3396 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2499 YY= -7.8378 ZZ= 0.5879 XY= -0.0002 XZ= 2.3396 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= 2.9657 ZZZ= 0.0000 XYY= 0.0043 XXY= 20.2618 XXZ= 0.0024 XZZ= -0.0044 YZZ= -1.3161 YYZ= -0.0002 XYZ= -22.3204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4527.2528 YYYY= -482.4508 ZZZZ= -419.9319 XXXY= -0.0075 XXXZ= 106.3686 YYYX= 0.0047 YYYZ= -0.0049 ZZZX= 7.5764 ZZZY= 0.0045 XXYY= -896.4245 XXZZ= -886.4603 YYZZ= -132.4194 XXYZ= 0.0004 YYXZ= -16.0917 ZZXY= -0.0031 N-N= 8.618458653805D+02 E-N=-3.152874738644D+03 KE= 6.100345522370D+02 Exact polarizability: 258.616 -0.002 128.151 18.886 -0.001 145.040 Approx polarizability: 293.808 -0.003 179.108 26.746 -0.001 196.944 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0199 0.0005 0.0007 0.0007 4.7246 5.4390 Low frequencies --- 38.1359 55.0465 57.3067 Diagonal vibrational polarizability: 10.5172528 9.8950309 14.7998115 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 38.0887 55.0325 57.3017 Red. masses -- 3.6771 4.6825 5.0906 Frc consts -- 0.0031 0.0084 0.0098 IR Inten -- 0.0013 0.4507 0.2748 Dip. str. -- 0.1351 32.6699 19.1286 Rot. str. -- 0.2495 -4.5115 14.0140 E-M angle -- 0.3086 104.1445 0.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.13 0.13 0.08 0.05 0.03 0.15 0.09 0.00 2 6 -0.01 -0.01 0.02 -0.02 -0.02 0.15 0.12 0.19 -0.04 3 6 0.04 0.12 -0.10 -0.11 -0.08 0.16 0.04 0.14 -0.04 4 6 0.04 0.12 -0.11 -0.09 -0.08 0.05 0.00 -0.01 -0.01 5 6 0.00 0.01 0.00 0.01 -0.02 -0.06 0.03 -0.10 0.02 6 6 -0.06 -0.12 0.11 0.10 0.05 -0.07 0.11 -0.06 0.03 7 6 0.00 0.01 0.00 0.02 -0.04 -0.13 0.01 -0.17 0.01 8 6 0.00 0.01 0.00 0.02 0.04 -0.13 -0.01 -0.17 -0.01 9 6 0.00 0.01 0.00 0.01 0.02 -0.06 -0.03 -0.10 -0.02 10 6 0.06 -0.12 -0.11 0.10 -0.05 -0.07 -0.11 -0.06 -0.03 11 6 0.06 -0.13 -0.13 0.08 -0.05 0.03 -0.15 0.09 0.00 12 6 0.01 -0.01 -0.02 -0.02 0.02 0.15 -0.12 0.19 0.04 13 6 -0.04 0.12 0.10 -0.11 0.08 0.16 -0.04 0.14 0.04 14 6 -0.04 0.12 0.11 -0.09 0.08 0.05 0.00 -0.01 0.01 15 8 0.00 0.01 0.00 0.01 0.00 -0.22 0.00 -0.17 0.00 16 1 -0.10 -0.23 0.22 0.15 0.10 0.03 0.21 0.13 0.01 17 1 -0.01 -0.02 0.03 -0.04 -0.02 0.23 0.16 0.31 -0.07 18 1 0.08 0.21 -0.18 -0.19 -0.13 0.25 0.01 0.22 -0.07 19 1 0.08 0.21 -0.19 -0.15 -0.12 0.05 -0.06 -0.04 -0.02 20 1 -0.09 -0.22 0.20 0.18 0.10 -0.15 0.14 -0.13 0.06 21 1 -0.01 0.01 0.00 0.04 -0.11 -0.12 0.04 -0.18 0.00 22 1 0.01 0.01 0.00 0.04 0.11 -0.12 -0.04 -0.18 0.00 23 1 0.09 -0.22 -0.20 0.18 -0.10 -0.15 -0.14 -0.13 -0.06 24 1 0.10 -0.23 -0.22 0.15 -0.10 0.03 -0.21 0.13 -0.01 25 1 0.01 -0.02 -0.03 -0.04 0.02 0.23 -0.16 0.31 0.07 26 1 -0.08 0.21 0.18 -0.19 0.13 0.25 -0.01 0.22 0.07 27 1 -0.08 0.21 0.19 -0.15 0.12 0.05 0.06 -0.04 0.02 4 5 6 A A A Frequencies -- 97.9303 168.5714 221.9784 Red. masses -- 4.3448 4.8849 4.3626 Frc consts -- 0.0245 0.0818 0.1267 IR Inten -- 1.6388 0.0030 10.3011 Dip. str. -- 66.7580 0.0708 185.1320 Rot. str. -- 31.3712 0.8566 24.4970 E-M angle -- 14.2880 0.1543 73.6982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.08 0.02 -0.02 -0.02 -0.06 0.01 -0.03 2 6 -0.06 -0.09 0.11 0.13 -0.03 -0.09 -0.02 -0.11 0.01 3 6 -0.01 0.01 0.02 0.20 -0.05 -0.01 0.08 -0.04 0.01 4 6 0.03 0.12 -0.08 0.17 -0.03 0.13 0.10 0.10 0.02 5 6 0.04 0.14 -0.10 0.07 0.02 0.16 0.04 0.13 0.05 6 6 0.01 0.06 -0.03 0.00 0.00 0.11 -0.02 0.14 -0.01 7 6 0.05 0.16 -0.11 0.08 0.07 0.07 -0.01 -0.06 0.08 8 6 0.05 -0.16 -0.11 -0.08 0.07 -0.07 -0.01 0.06 0.08 9 6 0.04 -0.14 -0.10 -0.07 0.02 -0.16 0.04 -0.13 0.05 10 6 0.01 -0.06 -0.03 0.00 0.00 -0.11 -0.02 -0.14 -0.01 11 6 -0.04 0.06 0.08 -0.02 -0.02 0.02 -0.06 -0.01 -0.03 12 6 -0.06 0.09 0.11 -0.13 -0.03 0.09 -0.02 0.11 0.01 13 6 -0.01 -0.01 0.02 -0.20 -0.05 0.01 0.08 0.04 0.01 14 6 0.03 -0.12 -0.08 -0.17 -0.03 -0.13 0.10 -0.10 0.02 15 8 -0.03 0.00 0.17 0.00 0.07 0.00 -0.18 0.00 -0.23 16 1 -0.07 -0.13 0.14 -0.05 -0.02 -0.09 -0.13 -0.02 -0.06 17 1 -0.10 -0.20 0.20 0.15 -0.02 -0.21 -0.05 -0.23 0.03 18 1 -0.02 -0.01 0.04 0.27 -0.07 -0.05 0.14 -0.10 0.01 19 1 0.05 0.17 -0.13 0.23 -0.04 0.19 0.17 0.12 0.05 20 1 0.02 0.08 -0.05 -0.07 0.03 0.14 -0.07 0.20 -0.01 21 1 0.08 0.36 -0.17 0.20 0.09 0.02 -0.02 -0.37 0.16 22 1 0.08 -0.36 -0.17 -0.20 0.09 -0.02 -0.02 0.37 0.16 23 1 0.02 -0.08 -0.05 0.07 0.03 -0.14 -0.07 -0.20 -0.01 24 1 -0.07 0.13 0.14 0.05 -0.02 0.09 -0.13 0.02 -0.06 25 1 -0.10 0.20 0.20 -0.15 -0.02 0.21 -0.05 0.23 0.03 26 1 -0.02 0.01 0.04 -0.27 -0.07 0.05 0.14 0.10 0.01 27 1 0.05 -0.17 -0.13 -0.23 -0.04 -0.19 0.17 -0.12 0.05 7 8 9 A A A Frequencies -- 236.0695 343.6184 377.2986 Red. masses -- 4.9194 4.0816 5.1765 Frc consts -- 0.1615 0.2839 0.4342 IR Inten -- 0.1382 2.2132 0.1794 Dip. str. -- 2.3362 25.6949 1.8971 Rot. str. -- 2.6235 -27.1877 -7.3279 E-M angle -- 0.1739 158.9733 179.9451 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.01 -0.05 -0.03 0.03 -0.12 0.04 -0.05 2 6 0.07 -0.14 0.12 0.05 0.07 -0.10 -0.12 -0.06 0.01 3 6 0.09 -0.02 -0.01 0.04 -0.05 0.04 0.02 0.06 -0.01 4 6 0.14 0.09 -0.13 0.01 -0.05 0.13 0.02 0.13 0.07 5 6 0.10 0.07 -0.10 0.02 0.08 0.03 0.00 0.04 0.13 6 6 0.16 0.09 -0.11 -0.06 -0.03 0.12 -0.08 0.14 0.01 7 6 0.02 -0.03 -0.01 0.05 0.12 -0.18 0.02 -0.20 0.04 8 6 -0.02 -0.03 0.01 0.05 -0.12 -0.18 -0.02 -0.20 -0.04 9 6 -0.10 0.07 0.10 0.02 -0.08 0.03 0.00 0.04 -0.13 10 6 -0.16 0.09 0.11 -0.06 0.03 0.12 0.08 0.14 -0.01 11 6 -0.12 -0.02 -0.01 -0.05 0.03 0.03 0.12 0.04 0.05 12 6 -0.07 -0.14 -0.12 0.05 -0.07 -0.10 0.12 -0.06 -0.01 13 6 -0.09 -0.02 0.01 0.04 0.05 0.04 -0.02 0.06 0.01 14 6 -0.14 0.09 0.13 0.01 0.05 0.13 -0.02 0.13 -0.07 15 8 0.00 -0.05 0.00 -0.10 0.00 -0.10 0.00 -0.23 0.00 16 1 0.11 -0.05 0.04 -0.11 -0.06 0.02 -0.16 0.05 -0.09 17 1 0.01 -0.28 0.26 0.10 0.17 -0.25 -0.15 -0.18 0.03 18 1 0.06 -0.04 0.03 0.07 -0.09 0.05 0.13 0.03 -0.07 19 1 0.16 0.13 -0.16 0.02 -0.10 0.22 0.06 0.16 0.06 20 1 0.21 0.12 -0.16 -0.12 -0.06 0.18 -0.16 0.26 -0.01 21 1 0.01 -0.03 -0.01 0.19 0.19 -0.24 0.11 -0.26 0.02 22 1 -0.01 -0.03 0.01 0.19 -0.19 -0.24 -0.11 -0.26 -0.02 23 1 -0.21 0.12 0.16 -0.12 0.06 0.18 0.16 0.26 0.01 24 1 -0.11 -0.05 -0.04 -0.11 0.06 0.02 0.16 0.05 0.09 25 1 -0.01 -0.28 -0.26 0.10 -0.17 -0.25 0.15 -0.18 -0.03 26 1 -0.06 -0.04 -0.03 0.07 0.09 0.05 -0.13 0.03 0.07 27 1 -0.16 0.13 0.16 0.02 0.10 0.22 -0.06 0.16 -0.06 10 11 12 A A A Frequencies -- 417.1977 417.2053 436.7868 Red. masses -- 2.9985 2.9912 7.9729 Frc consts -- 0.3075 0.3068 0.8962 IR Inten -- 0.0350 0.3568 2.3860 Dip. str. -- 0.3344 3.4118 21.7928 Rot. str. -- -0.5120 0.4491 2.8695 E-M angle -- 173.8966 38.2077 2.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.09 0.04 0.11 -0.10 -0.15 0.03 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.01 -0.03 3 6 0.04 0.10 -0.09 -0.04 -0.11 0.10 -0.05 0.07 0.03 4 6 -0.05 -0.11 0.09 0.05 0.11 -0.10 -0.03 0.12 0.09 5 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.05 0.01 0.10 6 6 0.05 0.10 -0.10 -0.05 -0.11 0.10 -0.11 0.06 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.17 -0.04 -0.04 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.17 0.04 -0.04 9 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.05 -0.01 0.10 10 6 -0.05 0.10 0.10 -0.04 0.10 0.09 -0.11 -0.06 0.00 11 6 0.04 -0.11 -0.10 0.04 -0.10 -0.09 -0.15 -0.03 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.01 -0.03 13 6 -0.04 0.11 0.10 -0.04 0.10 0.09 -0.05 -0.07 0.03 14 6 0.05 -0.12 -0.10 0.04 -0.10 -0.09 -0.03 -0.12 0.09 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.48 0.00 -0.10 16 1 -0.08 -0.22 0.20 0.09 0.23 -0.21 -0.12 0.07 -0.08 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 -0.03 -0.05 18 1 0.08 0.22 -0.20 -0.10 -0.24 0.22 0.06 0.02 -0.02 19 1 -0.09 -0.22 0.19 0.09 0.22 -0.21 -0.05 0.14 0.03 20 1 0.10 0.22 -0.21 -0.10 -0.24 0.22 -0.22 0.18 0.00 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.22 -0.04 -0.06 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.22 0.04 -0.06 23 1 -0.11 0.23 0.22 -0.10 0.23 0.20 -0.22 -0.18 0.00 24 1 0.09 -0.23 -0.21 0.09 -0.21 -0.19 -0.12 -0.07 -0.08 25 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 0.03 -0.05 26 1 -0.09 0.24 0.21 -0.09 0.23 0.20 0.06 -0.02 -0.02 27 1 0.10 -0.23 -0.20 0.09 -0.21 -0.19 -0.05 -0.14 0.03 13 14 15 A A A Frequencies -- 512.7528 527.6553 627.3588 Red. masses -- 3.5439 3.2573 6.1651 Frc consts -- 0.5490 0.5343 1.4296 IR Inten -- 3.0712 12.7551 41.4752 Dip. str. -- 23.8946 96.4361 263.7422 Rot. str. -- -2.5621 26.8218 -1.0581 E-M angle -- 179.9806 25.2441 92.0648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.07 0.03 0.08 -0.04 0.05 -0.07 -0.13 2 6 0.06 0.09 -0.10 0.01 -0.11 0.08 -0.19 -0.01 0.01 3 6 -0.01 -0.08 0.07 0.06 0.04 -0.07 -0.04 0.10 0.02 4 6 0.02 0.02 0.03 0.01 0.00 0.02 -0.03 0.02 0.09 5 6 0.06 0.19 -0.13 -0.09 -0.11 0.14 0.15 -0.10 0.05 6 6 0.00 0.04 0.02 0.00 0.03 0.06 0.03 -0.15 -0.07 7 6 -0.02 -0.05 -0.05 -0.05 0.04 -0.12 0.18 0.08 0.05 8 6 0.02 -0.05 0.05 -0.05 -0.04 -0.12 0.18 -0.08 0.05 9 6 -0.06 0.19 0.13 -0.09 0.11 0.14 0.15 0.10 0.05 10 6 0.00 0.04 -0.02 0.00 -0.03 0.06 0.03 0.15 -0.07 11 6 0.04 -0.07 -0.07 0.03 -0.08 -0.04 0.05 0.07 -0.13 12 6 -0.06 0.09 0.10 0.01 0.11 0.08 -0.19 0.01 0.01 13 6 0.01 -0.08 -0.07 0.06 -0.04 -0.07 -0.04 -0.10 0.02 14 6 -0.02 0.02 -0.03 0.01 0.00 0.02 -0.03 -0.02 0.09 15 8 0.00 -0.11 0.00 -0.01 0.00 -0.01 -0.27 0.00 0.01 16 1 -0.14 -0.24 0.20 0.05 0.23 -0.21 0.26 0.08 -0.14 17 1 0.08 0.13 -0.16 0.00 -0.15 0.10 -0.17 0.07 0.03 18 1 -0.06 -0.25 0.21 0.12 0.20 -0.21 0.12 0.15 -0.12 19 1 -0.02 -0.13 0.19 0.12 0.14 -0.08 -0.14 0.09 -0.09 20 1 -0.07 -0.11 0.16 0.07 0.16 -0.07 -0.04 0.01 -0.12 21 1 -0.07 -0.11 -0.02 0.09 0.20 -0.21 0.21 0.00 0.07 22 1 0.07 -0.11 0.02 0.09 -0.20 -0.21 0.21 0.00 0.07 23 1 0.07 -0.11 -0.16 0.07 -0.16 -0.07 -0.04 -0.01 -0.12 24 1 0.14 -0.24 -0.20 0.05 -0.23 -0.21 0.26 -0.08 -0.14 25 1 -0.08 0.13 0.16 0.00 0.15 0.10 -0.17 -0.07 0.03 26 1 0.06 -0.25 -0.21 0.12 -0.20 -0.21 0.12 -0.15 -0.12 27 1 0.02 -0.13 -0.19 0.12 -0.14 -0.08 -0.14 -0.09 -0.09 16 17 18 A A A Frequencies -- 631.3240 631.7090 635.5815 Red. masses -- 6.4056 6.4509 5.4338 Frc consts -- 1.5042 1.5167 1.2933 IR Inten -- 0.8838 0.0083 0.7574 Dip. str. -- 5.5847 0.0527 4.7540 Rot. str. -- -1.9781 0.3154 -11.5437 E-M angle -- 158.1963 0.1284 179.9822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.15 0.08 -0.17 0.16 0.10 0.00 0.12 0.07 2 6 -0.01 0.06 0.08 0.01 0.06 0.08 0.17 -0.09 0.05 3 6 0.18 0.08 0.16 0.18 0.07 0.16 0.03 -0.06 -0.12 4 6 0.15 -0.15 -0.08 0.16 -0.14 -0.09 -0.03 -0.07 -0.03 5 6 0.01 -0.08 -0.07 -0.01 -0.06 -0.07 -0.19 0.05 0.00 6 6 -0.16 -0.08 -0.15 -0.17 -0.05 -0.14 -0.03 0.10 0.15 7 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.17 -0.03 -0.11 8 6 0.02 -0.03 0.00 0.01 -0.01 0.00 0.17 -0.03 0.11 9 6 0.01 0.08 -0.07 0.01 -0.06 0.07 0.19 0.05 0.00 10 6 -0.16 0.08 -0.15 0.17 -0.05 0.14 0.03 0.10 -0.15 11 6 -0.16 -0.15 0.08 0.17 0.16 -0.10 0.00 0.12 -0.07 12 6 -0.01 -0.06 0.08 -0.01 0.06 -0.08 -0.17 -0.09 -0.05 13 6 0.18 -0.08 0.16 -0.18 0.07 -0.16 -0.03 -0.06 0.11 14 6 0.15 0.15 -0.08 -0.16 -0.14 0.09 0.03 -0.07 0.03 15 8 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 -0.03 0.20 0.13 -0.08 0.17 0.16 -0.16 0.16 -0.10 17 1 -0.02 -0.12 -0.14 0.00 -0.14 -0.14 0.17 -0.10 0.04 18 1 0.09 0.17 0.16 0.08 0.13 0.19 -0.06 0.09 -0.15 19 1 0.05 -0.14 -0.17 0.07 -0.15 -0.14 0.16 -0.01 0.04 20 1 -0.07 -0.12 -0.19 -0.07 -0.12 -0.16 0.09 0.06 0.09 21 1 0.01 0.01 0.01 -0.04 -0.02 0.01 -0.31 -0.14 -0.03 22 1 0.01 -0.01 0.01 0.04 -0.02 -0.01 0.31 -0.14 0.03 23 1 -0.07 0.12 -0.19 0.07 -0.12 0.16 -0.09 0.06 -0.09 24 1 -0.03 -0.20 0.13 0.08 0.17 -0.16 0.16 0.16 0.10 25 1 -0.02 0.12 -0.14 0.00 -0.14 0.14 -0.17 -0.10 -0.04 26 1 0.09 -0.17 0.16 -0.08 0.13 -0.19 0.06 0.09 0.15 27 1 0.05 0.14 -0.17 -0.07 -0.15 0.14 -0.16 -0.01 -0.04 19 20 21 A A A Frequencies -- 713.0787 713.5199 762.0307 Red. masses -- 2.1496 2.0228 1.6971 Frc consts -- 0.6440 0.6067 0.5806 IR Inten -- 21.9472 28.0707 65.5693 Dip. str. -- 122.7862 156.9474 343.2699 Rot. str. -- -96.0872 119.4877 -240.1009 E-M angle -- 179.8967 27.1342 179.9836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.08 -0.03 -0.08 0.07 -0.01 0.02 0.01 2 6 -0.04 -0.05 0.04 0.01 0.05 -0.04 0.04 0.05 -0.04 3 6 0.04 0.09 -0.06 -0.03 -0.07 0.08 -0.01 -0.01 -0.02 4 6 -0.02 -0.05 0.06 0.02 0.05 -0.04 0.01 0.03 -0.06 5 6 0.04 0.07 -0.06 -0.02 -0.07 0.06 -0.04 -0.07 0.06 6 6 -0.02 -0.06 0.03 0.02 0.04 -0.04 0.01 0.06 -0.03 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.05 8 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 9 6 -0.04 0.07 0.06 -0.02 0.07 0.06 0.04 -0.07 -0.06 10 6 0.02 -0.06 -0.03 0.02 -0.04 -0.04 -0.01 0.06 0.03 11 6 -0.04 0.07 0.08 -0.03 0.08 0.07 0.01 0.02 -0.01 12 6 0.04 -0.05 -0.04 0.01 -0.05 -0.04 -0.04 0.05 0.04 13 6 -0.04 0.09 0.06 -0.03 0.07 0.08 0.01 -0.01 0.02 14 6 0.02 -0.05 -0.06 0.02 -0.05 -0.04 -0.01 0.03 0.06 15 8 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 16 1 -0.01 -0.07 0.06 0.04 0.07 -0.07 -0.15 -0.27 0.25 17 1 -0.13 -0.28 0.26 0.11 0.29 -0.26 -0.09 -0.26 0.24 18 1 0.00 -0.06 0.06 0.04 0.07 -0.06 -0.16 -0.26 0.23 19 1 -0.11 -0.25 0.24 0.10 0.25 -0.23 -0.03 -0.09 0.06 20 1 -0.12 -0.27 0.23 0.11 0.27 -0.24 -0.04 -0.10 0.10 21 1 0.00 0.01 -0.01 0.03 0.01 -0.02 0.05 0.00 0.03 22 1 0.00 0.01 0.01 0.03 -0.01 -0.02 -0.05 0.00 -0.03 23 1 0.12 -0.27 -0.23 0.11 -0.27 -0.24 0.04 -0.10 -0.10 24 1 0.01 -0.07 -0.06 0.04 -0.07 -0.07 0.15 -0.27 -0.25 25 1 0.13 -0.28 -0.26 0.11 -0.29 -0.26 0.09 -0.26 -0.24 26 1 0.00 -0.06 -0.06 0.04 -0.07 -0.06 0.16 -0.26 -0.23 27 1 0.11 -0.24 -0.24 0.10 -0.25 -0.24 0.03 -0.09 -0.06 22 23 24 A A A Frequencies -- 769.1165 821.0364 856.2953 Red. masses -- 1.8306 4.6468 3.5948 Frc consts -- 0.6380 1.8456 1.5530 IR Inten -- 22.9805 13.1062 9.5237 Dip. str. -- 119.1997 63.6829 44.3701 Rot. str. -- 129.1600 7.4767 23.6283 E-M angle -- 31.0229 70.8806 0.0230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.03 0.07 0.05 0.05 -0.07 -0.07 2 6 0.01 -0.06 0.06 0.09 0.03 -0.01 -0.05 0.03 -0.04 3 6 -0.03 -0.02 -0.03 -0.09 -0.05 -0.11 0.09 0.05 0.11 4 6 -0.03 -0.06 0.01 -0.04 -0.06 -0.10 0.04 0.05 0.09 5 6 0.02 0.09 -0.08 -0.03 -0.07 0.07 -0.05 -0.04 0.03 6 6 -0.03 -0.03 0.05 -0.02 0.05 0.02 0.03 -0.02 -0.03 7 6 0.03 0.03 0.05 0.15 0.21 0.13 -0.19 -0.04 -0.11 8 6 0.03 -0.03 0.05 0.15 -0.21 0.13 0.19 -0.04 0.11 9 6 0.02 -0.09 -0.08 -0.03 0.07 0.07 0.05 -0.04 -0.03 10 6 -0.03 0.03 0.05 -0.02 -0.05 0.02 -0.03 -0.02 0.03 11 6 -0.01 -0.02 0.02 -0.03 -0.07 0.05 -0.05 -0.07 0.07 12 6 0.01 0.06 0.06 0.09 -0.03 -0.01 0.05 0.03 0.04 13 6 -0.03 0.02 -0.03 -0.09 0.05 -0.11 -0.09 0.05 -0.11 14 6 -0.03 0.06 0.01 -0.04 0.06 -0.10 -0.04 0.05 -0.09 15 8 0.03 0.00 -0.02 0.00 0.00 -0.12 0.00 0.11 0.00 16 1 0.08 0.29 -0.24 -0.17 -0.09 0.14 0.09 -0.18 0.09 17 1 0.14 0.26 -0.22 -0.01 -0.17 0.24 -0.10 -0.12 0.05 18 1 0.04 0.27 -0.26 -0.30 -0.11 0.06 0.23 -0.03 0.07 19 1 0.03 0.04 -0.07 -0.02 -0.04 -0.12 0.08 0.17 -0.01 20 1 0.05 0.09 -0.06 0.02 0.05 -0.01 0.00 -0.03 -0.01 21 1 -0.04 -0.09 0.10 0.19 -0.05 0.17 -0.42 -0.20 0.01 22 1 -0.04 0.09 0.10 0.19 0.05 0.17 0.42 -0.20 -0.01 23 1 0.05 -0.09 -0.06 0.02 -0.05 -0.01 0.00 -0.03 0.01 24 1 0.08 -0.29 -0.24 -0.17 0.09 0.14 -0.09 -0.18 -0.09 25 1 0.14 -0.26 -0.22 -0.01 0.17 0.24 0.10 -0.12 -0.05 26 1 0.04 -0.27 -0.26 -0.30 0.11 0.06 -0.23 -0.03 -0.07 27 1 0.03 -0.04 -0.07 -0.02 0.04 -0.12 -0.08 0.17 0.01 25 26 27 A A A Frequencies -- 865.2645 866.0671 889.1605 Red. masses -- 1.2724 1.2623 6.3052 Frc consts -- 0.5613 0.5578 2.9370 IR Inten -- 1.0588 0.0433 22.1606 Dip. str. -- 4.8818 0.1996 99.4282 Rot. str. -- 2.8424 0.6165 0.6945 E-M angle -- 70.0766 0.3448 89.4016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.04 0.03 0.10 -0.09 -0.09 2 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.05 0.01 0.00 3 6 -0.02 -0.04 0.03 0.02 0.04 -0.03 0.06 0.04 0.10 4 6 -0.02 -0.04 0.03 0.02 0.04 -0.02 0.02 0.01 0.05 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 0.02 -0.01 6 6 0.01 0.05 -0.03 -0.01 -0.04 0.03 0.03 -0.03 -0.05 7 6 0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.22 0.30 0.10 8 6 0.02 0.02 -0.01 0.01 0.01 0.02 -0.22 -0.29 0.11 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.02 -0.01 10 6 0.01 -0.05 -0.03 0.01 -0.04 -0.03 0.03 0.03 -0.06 11 6 0.01 -0.04 -0.02 0.01 -0.04 -0.03 0.10 0.09 -0.09 12 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.05 -0.01 0.00 13 6 -0.02 0.04 0.03 -0.02 0.04 0.03 0.06 -0.04 0.10 14 6 -0.02 0.04 0.03 -0.02 0.04 0.03 0.02 -0.01 0.05 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.16 0.00 -0.18 16 1 -0.12 -0.22 0.20 0.10 0.22 -0.20 0.17 -0.20 0.09 17 1 0.01 0.02 -0.02 -0.02 -0.04 0.03 -0.04 0.05 0.02 18 1 0.09 0.25 -0.23 -0.09 -0.26 0.24 0.21 0.10 -0.03 19 1 0.09 0.23 -0.23 -0.08 -0.22 0.22 0.05 0.10 -0.03 20 1 -0.11 -0.26 0.24 0.11 0.27 -0.25 -0.03 -0.12 0.03 21 1 0.03 0.00 -0.01 -0.03 -0.02 0.00 -0.28 0.11 0.14 22 1 0.03 0.00 -0.01 0.03 -0.02 0.00 -0.28 -0.10 0.15 23 1 -0.11 0.26 0.24 -0.12 0.27 0.25 -0.03 0.12 0.03 24 1 -0.11 0.22 0.20 -0.11 0.22 0.20 0.17 0.19 0.08 25 1 0.01 -0.02 -0.02 0.02 -0.04 -0.03 -0.04 -0.06 0.01 26 1 0.09 -0.25 -0.23 0.09 -0.26 -0.24 0.21 -0.10 -0.03 27 1 0.09 -0.23 -0.23 0.08 -0.22 -0.22 0.04 -0.10 -0.02 28 29 30 A A A Frequencies -- 890.4864 934.6166 943.0257 Red. masses -- 3.4277 1.3909 1.6534 Frc consts -- 1.6014 0.7158 0.8663 IR Inten -- 51.7711 3.2933 1.9326 Dip. str. -- 231.9356 14.0572 8.1758 Rot. str. -- -58.2411 9.8342 -0.3669 E-M angle -- 178.9609 11.7546 179.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.00 2 6 0.01 0.04 -0.04 0.02 0.05 -0.05 -0.03 -0.05 0.04 3 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.01 0.03 -0.02 -0.04 0.05 0.02 0.05 -0.03 5 6 -0.02 -0.04 0.03 0.01 0.03 -0.03 -0.03 -0.05 0.04 6 6 0.00 -0.02 0.01 -0.02 -0.05 0.05 0.03 0.05 -0.05 7 6 0.06 0.16 -0.16 -0.01 -0.02 0.00 -0.01 0.05 -0.06 8 6 -0.05 0.17 0.16 -0.01 0.02 0.00 0.01 0.05 0.06 9 6 0.02 -0.04 -0.03 0.01 -0.03 -0.03 0.03 -0.05 -0.04 10 6 0.00 -0.02 -0.01 -0.02 0.05 0.05 -0.03 0.05 0.05 11 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.02 0.00 12 6 -0.01 0.04 0.04 0.02 -0.05 -0.05 0.03 -0.05 -0.04 13 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 14 6 0.01 -0.01 -0.03 -0.02 0.04 0.05 -0.02 0.05 0.03 15 8 0.00 -0.25 0.00 0.01 0.00 0.01 0.00 -0.06 0.00 16 1 -0.05 -0.15 0.12 -0.02 -0.06 0.05 0.03 0.02 -0.03 17 1 -0.11 -0.25 0.22 -0.12 -0.29 0.25 0.11 0.28 -0.25 18 1 0.01 -0.03 0.03 0.03 0.03 -0.02 0.01 -0.05 0.05 19 1 0.10 0.21 -0.16 0.10 0.26 -0.25 -0.08 -0.25 0.27 20 1 0.06 0.15 -0.14 0.12 0.29 -0.26 -0.12 -0.29 0.25 21 1 0.02 0.28 -0.18 -0.05 -0.05 0.02 -0.02 0.10 -0.06 22 1 -0.02 0.28 0.18 -0.05 0.05 0.02 0.02 0.10 0.06 23 1 -0.06 0.15 0.14 0.12 -0.29 -0.26 0.12 -0.29 -0.25 24 1 0.05 -0.15 -0.12 -0.02 0.06 0.05 -0.03 0.02 0.03 25 1 0.11 -0.25 -0.22 -0.12 0.29 0.25 -0.11 0.28 0.25 26 1 -0.01 -0.03 -0.03 0.03 -0.03 -0.02 -0.01 -0.05 -0.05 27 1 -0.10 0.21 0.16 0.10 -0.26 -0.25 0.08 -0.25 -0.27 31 32 33 A A A Frequencies -- 981.8966 981.9144 1005.6119 Red. masses -- 1.3498 1.3482 1.2568 Frc consts -- 0.7667 0.7659 0.7488 IR Inten -- 0.1818 0.0326 0.3380 Dip. str. -- 0.7386 0.1324 1.3409 Rot. str. -- 0.4264 -0.2213 1.1794 E-M angle -- 58.2738 172.9596 39.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.04 0.02 0.05 -0.04 0.01 0.03 -0.03 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.04 3 6 0.02 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.05 -0.04 4 6 -0.02 -0.05 0.04 0.02 0.04 -0.04 -0.01 -0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.04 -0.04 -0.02 -0.04 0.03 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.04 -0.03 0.02 -0.04 -0.04 -0.01 0.01 0.01 11 6 -0.02 0.05 0.04 -0.02 0.05 0.05 0.01 -0.03 -0.03 12 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.05 0.04 13 6 0.02 -0.04 -0.03 0.02 -0.04 -0.04 0.02 -0.04 -0.04 14 6 -0.02 0.04 0.04 -0.02 0.05 0.04 -0.01 0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.12 0.29 -0.26 -0.11 -0.27 0.24 -0.10 -0.23 0.20 17 1 -0.03 -0.07 0.06 0.02 0.06 -0.05 0.12 0.27 -0.25 18 1 -0.09 -0.22 0.20 0.09 0.21 -0.19 -0.11 -0.28 0.26 19 1 0.09 0.26 -0.25 -0.08 -0.24 0.23 0.06 0.17 -0.17 20 1 -0.10 -0.23 0.21 0.09 0.22 -0.20 0.04 0.11 -0.10 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 22 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 23 1 -0.09 0.22 0.19 -0.10 0.23 0.21 0.04 -0.11 -0.10 24 1 0.11 -0.27 -0.25 0.12 -0.29 -0.26 -0.10 0.23 0.19 25 1 -0.02 0.07 0.05 -0.03 0.07 0.06 0.12 -0.27 -0.25 26 1 -0.08 0.20 0.19 -0.09 0.22 0.20 -0.11 0.27 0.25 27 1 0.08 -0.24 -0.24 0.09 -0.25 -0.25 0.06 -0.17 -0.16 34 35 36 A A A Frequencies -- 1005.7051 1013.7129 1013.7555 Red. masses -- 1.2572 6.1850 6.2085 Frc consts -- 0.7492 3.7447 3.7593 IR Inten -- 0.0279 0.3339 0.0149 Dip. str. -- 0.1108 1.3140 0.0586 Rot. str. -- -0.2590 0.1709 -0.0860 E-M angle -- 178.2506 11.3865 90.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 -0.01 0.03 0.03 -0.01 0.03 0.03 2 6 0.01 0.04 -0.04 0.25 -0.06 0.04 0.25 -0.06 0.04 3 6 -0.02 -0.04 0.04 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 4 6 0.01 0.02 -0.02 -0.11 0.20 0.16 -0.12 0.20 0.17 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 6 6 0.01 0.01 -0.01 -0.13 -0.13 -0.21 -0.13 -0.13 -0.21 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 10 6 -0.01 0.01 0.01 -0.13 0.13 -0.21 0.13 -0.13 0.21 11 6 0.01 -0.03 -0.03 -0.01 -0.03 0.03 0.01 0.03 -0.03 12 6 -0.01 0.05 0.04 0.25 0.06 0.04 -0.25 -0.06 -0.04 13 6 0.02 -0.04 -0.04 -0.02 0.02 -0.03 0.02 -0.02 0.03 14 6 -0.01 0.02 0.02 -0.11 -0.20 0.16 0.12 0.20 -0.17 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 0.10 0.23 -0.20 0.02 0.04 0.02 0.02 0.04 0.03 17 1 -0.12 -0.27 0.24 0.26 -0.08 0.06 0.26 -0.08 0.06 18 1 0.12 0.27 -0.25 0.02 -0.02 -0.04 0.01 -0.02 -0.04 19 1 -0.06 -0.17 0.17 -0.09 0.19 0.21 -0.09 0.20 0.21 20 1 -0.04 -0.11 0.10 -0.11 -0.18 -0.22 -0.11 -0.17 -0.22 21 1 0.00 0.01 -0.01 -0.04 0.00 0.02 -0.03 -0.01 0.02 22 1 0.00 0.01 0.01 -0.04 0.00 0.02 0.03 -0.01 -0.02 23 1 0.04 -0.12 -0.10 -0.11 0.18 -0.22 0.11 -0.17 0.22 24 1 -0.10 0.23 0.20 0.02 -0.04 0.02 -0.02 0.04 -0.02 25 1 0.12 -0.27 -0.25 0.26 0.08 0.06 -0.26 -0.08 -0.06 26 1 -0.12 0.28 0.25 0.02 0.02 -0.04 -0.01 -0.02 0.04 27 1 0.06 -0.17 -0.17 -0.09 -0.19 0.21 0.09 0.20 -0.21 37 38 39 A A A Frequencies -- 1053.4387 1055.4723 1106.2343 Red. masses -- 2.2408 2.1280 1.5490 Frc consts -- 1.4651 1.3967 1.1168 IR Inten -- 1.3454 9.3216 5.2562 Dip. str. -- 5.0950 35.2332 18.9555 Rot. str. -- 1.3698 -1.9216 10.5882 E-M angle -- 0.0874 98.0643 0.0937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.10 0.01 -0.09 -0.09 0.04 -0.04 -0.03 2 6 -0.10 0.02 -0.02 0.10 -0.03 0.02 0.00 0.04 0.04 3 6 -0.02 -0.08 -0.10 0.01 0.08 0.10 -0.03 -0.01 -0.03 4 6 0.03 0.02 0.04 -0.03 -0.02 -0.05 0.06 -0.04 -0.01 5 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 6 6 0.04 -0.04 -0.03 -0.04 0.04 0.03 -0.06 0.00 -0.04 7 6 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.03 0.02 8 6 0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.03 -0.02 9 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 10 6 -0.04 -0.04 0.03 -0.04 -0.04 0.03 0.06 0.00 0.04 11 6 0.02 0.10 -0.10 0.01 0.09 -0.09 -0.04 -0.04 0.03 12 6 0.10 0.02 0.02 0.10 0.03 0.02 0.00 0.04 -0.04 13 6 0.02 -0.08 0.10 0.01 -0.08 0.10 0.03 -0.01 0.03 14 6 -0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.06 -0.04 0.01 15 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.03 0.00 16 1 0.20 0.13 0.24 -0.22 -0.12 -0.25 0.19 -0.02 0.06 17 1 -0.11 0.02 -0.04 0.11 -0.03 0.03 0.01 0.25 0.28 18 1 0.21 -0.25 -0.16 -0.21 0.25 0.15 -0.15 0.05 0.00 19 1 0.24 0.06 0.15 -0.25 -0.08 -0.15 0.31 0.02 0.12 20 1 0.24 -0.17 -0.07 -0.23 0.17 0.08 -0.24 0.10 0.01 21 1 -0.05 -0.05 0.01 0.04 0.00 -0.01 -0.08 -0.26 0.11 22 1 0.05 -0.05 -0.01 0.04 0.00 -0.01 0.08 -0.26 -0.11 23 1 -0.24 -0.17 0.07 -0.23 -0.17 0.08 0.24 0.10 -0.01 24 1 -0.20 0.13 -0.24 -0.22 0.12 -0.25 -0.19 -0.02 -0.06 25 1 0.11 0.02 0.04 0.11 0.03 0.03 -0.01 0.25 -0.28 26 1 -0.21 -0.25 0.16 -0.21 -0.25 0.15 0.15 0.05 0.00 27 1 -0.24 0.06 -0.15 -0.25 0.08 -0.15 -0.31 0.02 -0.12 40 41 42 A A A Frequencies -- 1106.9221 1120.6867 1132.5540 Red. masses -- 1.4853 1.4285 1.2572 Frc consts -- 1.0723 1.0570 0.9501 IR Inten -- 4.6498 4.0622 1.9520 Dip. str. -- 16.7581 14.4606 6.8758 Rot. str. -- -7.8426 -6.9743 4.9536 E-M angle -- 132.4218 132.0198 0.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.03 0.03 0.02 -0.02 0.01 0.00 2 6 0.00 0.03 0.04 0.00 -0.02 -0.03 0.01 -0.01 -0.01 3 6 -0.03 -0.02 -0.03 0.02 0.00 0.02 0.00 0.01 0.01 4 6 0.05 -0.03 -0.01 -0.05 0.02 0.00 -0.02 0.01 -0.01 5 6 0.01 0.04 0.01 0.02 0.00 -0.02 0.02 -0.02 0.01 6 6 -0.05 -0.01 -0.03 0.04 -0.01 0.02 0.03 0.00 0.01 7 6 -0.03 -0.05 0.05 -0.03 -0.03 0.07 0.05 0.07 0.00 8 6 -0.03 0.05 0.05 -0.03 0.03 0.07 -0.05 0.07 0.00 9 6 0.01 -0.04 0.01 0.02 0.00 -0.02 -0.02 -0.02 -0.01 10 6 -0.05 0.01 -0.03 0.04 0.01 0.02 -0.03 0.00 -0.01 11 6 0.03 0.03 -0.02 -0.03 -0.03 0.02 0.02 0.01 0.00 12 6 0.00 -0.03 0.04 0.00 0.02 -0.03 -0.01 -0.01 0.01 13 6 -0.03 0.02 -0.03 0.02 0.00 0.02 0.00 0.01 -0.01 14 6 0.05 0.03 -0.01 -0.05 -0.02 0.00 0.02 0.01 0.01 15 8 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.02 0.00 16 1 0.15 -0.02 0.05 -0.11 0.02 -0.03 -0.10 0.00 -0.05 17 1 0.01 0.20 0.23 0.00 -0.16 -0.19 0.00 -0.08 -0.09 18 1 -0.13 0.04 0.00 0.11 -0.05 -0.01 0.00 0.01 0.01 19 1 0.22 0.01 0.07 -0.24 -0.01 -0.12 -0.12 -0.02 -0.06 20 1 -0.20 0.12 -0.01 0.19 -0.06 -0.04 0.09 -0.06 0.01 21 1 0.25 0.39 -0.15 0.23 0.46 -0.13 -0.19 -0.58 0.24 22 1 0.25 -0.39 -0.15 0.23 -0.46 -0.13 0.19 -0.58 -0.24 23 1 -0.20 -0.12 -0.01 0.19 0.06 -0.04 -0.09 -0.06 -0.01 24 1 0.14 0.02 0.05 -0.11 -0.02 -0.03 0.10 0.00 0.05 25 1 0.01 -0.20 0.23 0.00 0.16 -0.19 0.00 -0.08 0.09 26 1 -0.13 -0.04 0.00 0.11 0.05 -0.01 0.00 0.01 -0.01 27 1 0.22 -0.01 0.07 -0.24 0.01 -0.12 0.12 -0.02 0.06 43 44 45 A A A Frequencies -- 1192.0042 1192.0254 1203.6700 Red. masses -- 1.1062 1.1072 3.1758 Frc consts -- 0.9260 0.9269 2.7109 IR Inten -- 0.6771 0.0487 1.2027 Dip. str. -- 2.2661 0.1629 3.9861 Rot. str. -- -0.4596 0.3105 4.2807 E-M angle -- 125.4744 4.3571 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.03 0.00 -0.02 -0.04 0.04 0.03 2 6 0.00 -0.03 -0.03 0.00 0.03 0.04 0.02 0.00 0.01 3 6 -0.03 0.02 0.01 0.03 -0.02 -0.01 -0.06 -0.02 -0.05 4 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.08 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 -0.17 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.17 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.08 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 11 6 0.03 0.00 0.02 0.03 0.00 0.02 0.04 0.04 -0.03 12 6 0.00 0.03 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.01 13 6 -0.03 -0.02 0.01 -0.03 -0.02 0.01 0.06 -0.02 0.05 14 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.04 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 16 1 0.28 0.04 0.18 -0.30 -0.04 -0.18 -0.08 0.04 0.01 17 1 -0.02 -0.30 -0.35 0.02 0.32 0.36 0.02 0.04 0.06 18 1 -0.28 0.19 0.08 0.29 -0.19 -0.08 -0.16 0.04 -0.03 19 1 0.11 0.02 0.07 -0.12 -0.02 -0.07 -0.17 -0.07 -0.10 20 1 -0.09 0.06 0.03 0.09 -0.06 -0.03 -0.42 0.29 0.15 21 1 0.00 0.02 0.00 0.00 0.00 -0.01 -0.10 -0.06 -0.14 22 1 0.00 -0.02 0.00 0.00 0.00 0.01 0.10 -0.06 0.14 23 1 -0.09 -0.06 0.03 -0.08 -0.06 0.03 0.42 0.29 -0.15 24 1 0.29 -0.04 0.18 0.28 -0.04 0.18 0.08 0.04 -0.01 25 1 -0.02 0.32 -0.36 -0.02 0.31 -0.35 -0.02 0.04 -0.06 26 1 -0.29 -0.19 0.08 -0.28 -0.19 0.08 0.16 0.04 0.03 27 1 0.12 -0.02 0.07 0.11 -0.02 0.07 0.17 -0.07 0.10 46 47 48 A A A Frequencies -- 1209.2411 1210.6459 1247.9842 Red. masses -- 1.1355 1.1856 2.4977 Frc consts -- 0.9783 1.0238 2.2920 IR Inten -- 1.3372 0.0909 0.4679 Dip. str. -- 4.4115 0.2995 1.4959 Rot. str. -- -3.0077 0.6174 0.6355 E-M angle -- 121.2602 0.2597 63.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.04 0.00 -0.02 -0.04 0.04 0.03 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 -0.02 -0.01 -0.03 0.02 0.00 -0.06 -0.01 -0.04 4 6 -0.03 0.00 -0.02 0.04 0.00 0.02 0.05 0.00 0.03 5 6 0.03 -0.01 0.00 0.02 -0.01 0.00 0.20 -0.07 0.01 6 6 -0.03 0.02 0.01 0.03 -0.02 -0.01 0.03 0.00 0.01 7 6 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.09 0.02 -0.02 8 6 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.09 -0.02 -0.02 9 6 0.03 0.01 0.00 -0.02 -0.01 0.00 0.20 0.07 0.01 10 6 -0.03 -0.02 0.01 -0.03 -0.02 0.01 0.03 0.00 0.01 11 6 0.03 -0.01 0.02 0.04 0.00 0.02 -0.04 -0.04 0.03 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.02 0.02 -0.01 0.03 0.02 0.00 -0.06 0.01 -0.04 14 6 -0.03 0.00 -0.02 -0.04 0.00 -0.02 0.05 0.00 0.03 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 16 1 0.28 0.04 0.18 -0.32 -0.04 -0.19 -0.28 0.02 -0.11 17 1 0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.03 0.03 18 1 0.24 -0.17 -0.08 -0.30 0.19 0.08 -0.23 0.10 0.00 19 1 -0.31 -0.06 -0.18 0.30 0.05 0.18 -0.02 -0.01 -0.03 20 1 -0.32 0.21 0.09 0.25 -0.16 -0.07 -0.19 0.16 0.08 21 1 -0.06 -0.01 0.01 0.03 0.01 -0.04 -0.42 0.17 0.05 22 1 -0.06 0.01 0.01 -0.03 0.01 0.04 -0.42 -0.17 0.05 23 1 -0.32 -0.21 0.09 -0.25 -0.16 0.07 -0.19 -0.16 0.08 24 1 0.28 -0.04 0.18 0.32 -0.04 0.19 -0.28 -0.02 -0.11 25 1 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 -0.03 0.03 26 1 0.24 0.17 -0.08 0.30 0.19 -0.08 -0.23 -0.10 0.00 27 1 -0.31 0.06 -0.18 -0.30 0.05 -0.18 -0.02 0.01 -0.03 49 50 51 A A A Frequencies -- 1282.5439 1325.7100 1343.2842 Red. masses -- 1.6063 2.1535 2.5514 Frc consts -- 1.5567 2.2299 2.7125 IR Inten -- 3.9074 19.1623 0.7472 Dip. str. -- 12.1541 57.6642 2.2190 Rot. str. -- -26.8918 -4.6476 -7.8857 E-M angle -- 179.9979 103.2219 179.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.07 -0.01 -0.04 0.08 0.01 0.05 2 6 0.00 0.01 0.01 0.00 0.03 0.03 0.00 -0.03 -0.04 3 6 0.02 -0.01 0.00 0.04 -0.05 -0.04 -0.06 0.07 0.04 4 6 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 0.02 0.02 0.03 5 6 -0.05 0.04 0.03 0.06 0.09 0.12 -0.06 -0.10 -0.14 6 6 -0.01 0.00 -0.01 0.04 -0.04 -0.03 -0.05 0.04 0.03 7 6 0.05 -0.03 -0.11 -0.08 0.01 -0.02 0.09 -0.02 -0.02 8 6 -0.05 -0.03 0.11 -0.08 -0.01 -0.02 -0.09 -0.02 0.02 9 6 0.05 0.04 -0.03 0.06 -0.09 0.12 0.06 -0.10 0.14 10 6 0.01 0.00 0.01 0.04 0.04 -0.03 0.05 0.04 -0.03 11 6 0.00 -0.02 0.02 -0.07 0.01 -0.04 -0.08 0.01 -0.05 12 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.00 -0.03 0.04 13 6 -0.02 -0.01 0.00 0.04 0.05 -0.04 0.06 0.07 -0.04 14 6 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.02 -0.03 15 8 0.00 0.08 0.00 0.02 0.00 0.03 0.00 0.04 0.00 16 1 0.14 0.00 0.06 0.15 0.02 0.10 -0.20 -0.03 -0.12 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.03 18 1 0.01 0.00 0.01 -0.27 0.15 0.04 0.32 -0.19 -0.05 19 1 -0.04 -0.02 -0.03 -0.28 -0.06 -0.19 0.31 0.07 0.20 20 1 0.09 -0.09 -0.04 0.16 -0.12 -0.07 -0.21 0.15 0.07 21 1 0.53 -0.31 -0.23 0.26 -0.28 -0.09 0.11 -0.10 -0.01 22 1 -0.53 -0.31 0.23 0.26 0.28 -0.09 -0.11 -0.10 0.01 23 1 -0.09 -0.08 0.04 0.16 0.12 -0.07 0.21 0.15 -0.07 24 1 -0.14 0.00 -0.06 0.15 -0.02 0.10 0.20 -0.03 0.12 25 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 26 1 -0.01 0.00 -0.01 -0.27 -0.15 0.04 -0.32 -0.19 0.05 27 1 0.04 -0.02 0.03 -0.28 0.06 -0.19 -0.31 0.07 -0.20 52 53 54 A A A Frequencies -- 1363.9464 1364.0493 1395.3090 Red. masses -- 2.1417 2.1323 1.3948 Frc consts -- 2.3475 2.3376 1.5999 IR Inten -- 1.0718 0.0367 9.5820 Dip. str. -- 3.1349 0.1073 27.3964 Rot. str. -- 4.6238 -2.1178 1.8278 E-M angle -- 68.3060 174.4683 83.0723 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.03 0.05 0.00 0.03 0.04 0.01 0.03 2 6 -0.01 -0.08 -0.09 -0.01 -0.08 -0.09 0.00 -0.01 -0.01 3 6 -0.05 0.03 0.01 -0.05 0.03 0.01 -0.05 0.03 0.01 4 6 0.11 0.01 0.05 0.11 0.01 0.06 0.02 0.00 0.01 5 6 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.03 -0.03 -0.04 6 6 -0.10 0.06 0.02 -0.10 0.06 0.02 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 0.03 0.01 8 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.03 0.01 9 6 0.00 0.02 -0.02 0.00 -0.02 0.02 0.03 0.03 -0.04 10 6 -0.10 -0.06 0.02 0.10 0.06 -0.02 -0.01 0.00 0.00 11 6 0.05 0.00 0.03 -0.05 0.00 -0.03 0.04 -0.01 0.03 12 6 -0.01 0.08 -0.09 0.01 -0.08 0.09 0.00 0.01 -0.01 13 6 -0.05 -0.03 0.01 0.05 0.03 -0.01 -0.05 -0.03 0.01 14 6 0.11 -0.01 0.06 -0.11 0.01 -0.05 0.02 0.00 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 16 1 0.12 0.01 0.07 0.12 0.01 0.07 -0.18 -0.01 -0.10 17 1 0.01 0.19 0.21 0.01 0.20 0.22 0.00 -0.07 -0.08 18 1 -0.13 0.08 0.03 -0.14 0.08 0.03 0.12 -0.09 -0.04 19 1 -0.32 -0.07 -0.20 -0.34 -0.07 -0.21 0.06 0.00 0.03 20 1 0.32 -0.22 -0.10 0.32 -0.22 -0.10 -0.13 0.08 0.02 21 1 0.02 0.00 -0.01 0.01 -0.01 0.00 0.50 -0.32 -0.14 22 1 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.50 0.32 -0.14 23 1 0.33 0.23 -0.10 -0.31 -0.22 0.10 -0.13 -0.08 0.02 24 1 0.12 -0.01 0.07 -0.11 0.01 -0.07 -0.18 0.01 -0.10 25 1 0.01 -0.20 0.22 -0.01 0.19 -0.21 0.00 0.07 -0.08 26 1 -0.13 -0.08 0.03 0.13 0.08 -0.03 0.12 0.09 -0.04 27 1 -0.34 0.07 -0.21 0.33 -0.07 0.21 0.06 0.00 0.03 55 56 57 A A A Frequencies -- 1452.8862 1493.8550 1507.1439 Red. masses -- 2.2430 2.1767 2.2189 Frc consts -- 2.7896 2.8619 2.9696 IR Inten -- 6.1133 11.9529 24.8687 Dip. str. -- 16.7861 31.9207 65.8271 Rot. str. -- -10.7999 -55.0817 100.6369 E-M angle -- 179.9866 174.0322 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.09 -0.03 0.01 -0.07 0.04 0.01 2 6 0.01 -0.02 -0.02 0.00 0.06 0.07 -0.01 -0.06 -0.07 3 6 0.07 -0.02 0.01 -0.09 0.02 -0.02 0.07 -0.01 0.02 4 6 -0.05 0.02 0.00 0.06 -0.04 -0.02 -0.05 0.04 0.02 5 6 -0.04 -0.02 -0.03 0.00 0.07 0.09 0.01 -0.07 -0.08 6 6 0.01 0.03 0.03 -0.06 -0.01 -0.04 0.07 -0.01 0.02 7 6 0.16 -0.06 -0.05 0.01 -0.02 -0.02 -0.09 0.05 0.05 8 6 -0.16 -0.06 0.05 0.01 0.02 -0.02 0.09 0.05 -0.05 9 6 0.04 -0.02 0.03 0.00 -0.07 0.09 -0.01 -0.07 0.08 10 6 -0.01 0.03 -0.03 -0.06 0.01 -0.04 -0.07 -0.01 -0.02 11 6 0.07 0.00 0.04 0.09 0.03 0.01 0.07 0.04 -0.01 12 6 -0.01 -0.02 0.02 0.00 -0.06 0.07 0.01 -0.06 0.07 13 6 -0.07 -0.02 -0.01 -0.09 -0.02 -0.02 -0.07 -0.01 -0.02 14 6 0.05 0.02 0.00 0.06 0.04 -0.02 0.05 0.04 -0.02 15 8 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 16 1 0.26 0.04 0.17 -0.20 -0.08 -0.18 0.10 0.07 0.12 17 1 0.02 0.18 0.21 -0.02 -0.29 -0.33 0.01 0.25 0.28 18 1 -0.11 0.11 0.07 0.17 -0.17 -0.11 -0.16 0.15 0.09 19 1 0.05 0.03 0.07 -0.10 -0.08 -0.12 0.07 0.07 0.09 20 1 0.08 -0.02 0.03 0.09 -0.12 -0.09 -0.14 0.14 0.09 21 1 -0.42 0.19 0.12 -0.19 0.09 0.04 0.35 -0.16 -0.07 22 1 0.42 0.19 -0.12 -0.19 -0.09 0.04 -0.35 -0.16 0.07 23 1 -0.08 -0.02 -0.03 0.09 0.12 -0.09 0.14 0.14 -0.09 24 1 -0.26 0.04 -0.17 -0.20 0.08 -0.18 -0.10 0.07 -0.12 25 1 -0.02 0.18 -0.21 -0.02 0.29 -0.33 -0.01 0.25 -0.28 26 1 0.11 0.11 -0.07 0.17 0.17 -0.11 0.16 0.15 -0.09 27 1 -0.05 0.03 -0.07 -0.10 0.08 -0.12 -0.07 0.07 -0.09 58 59 60 A A A Frequencies -- 1539.7151 1540.0008 1638.1186 Red. masses -- 2.3266 2.2812 5.5497 Frc consts -- 3.2498 3.1875 8.7743 IR Inten -- 0.0798 31.9340 0.8426 Dip. str. -- 0.2067 82.7256 2.0521 Rot. str. -- -0.1232 0.7014 1.4499 E-M angle -- 175.2818 88.9620 56.2339 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.07 0.08 0.03 0.07 -0.06 -0.08 -0.12 2 6 -0.07 0.02 -0.01 -0.07 0.02 -0.01 0.01 0.17 0.19 3 6 0.08 -0.07 -0.04 0.08 -0.07 -0.04 0.03 -0.10 -0.10 4 6 0.05 0.04 0.06 0.04 0.04 0.06 0.08 0.07 0.11 5 6 -0.10 0.02 -0.02 -0.10 0.02 -0.02 -0.01 -0.14 -0.17 6 6 0.04 -0.05 -0.04 0.04 -0.06 -0.04 -0.06 0.11 0.09 7 6 0.05 -0.02 0.00 0.03 0.00 0.01 0.00 0.01 0.02 8 6 -0.05 -0.02 0.00 0.03 0.00 0.01 0.00 -0.01 0.02 9 6 0.10 0.02 0.02 -0.10 -0.02 -0.02 -0.01 0.14 -0.17 10 6 -0.04 -0.05 0.04 0.04 0.06 -0.04 -0.06 -0.11 0.09 11 6 -0.09 0.03 -0.07 0.08 -0.03 0.07 -0.06 0.08 -0.12 12 6 0.07 0.02 0.01 -0.07 -0.02 -0.01 0.01 -0.17 0.19 13 6 -0.08 -0.07 0.04 0.08 0.07 -0.04 0.03 0.10 -0.10 14 6 -0.05 0.04 -0.06 0.04 -0.04 0.06 0.08 -0.07 0.11 15 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.30 -0.02 -0.16 -0.30 -0.02 -0.16 0.17 -0.06 0.01 17 1 -0.09 0.01 -0.03 -0.09 0.03 -0.01 -0.01 -0.23 -0.26 18 1 -0.29 0.17 0.05 -0.30 0.18 0.06 -0.16 0.01 -0.06 19 1 -0.29 -0.02 -0.13 -0.28 -0.01 -0.13 -0.20 0.03 -0.05 20 1 -0.27 0.14 0.04 -0.28 0.15 0.04 0.20 -0.06 0.02 21 1 -0.03 0.02 0.02 0.02 0.01 0.01 0.13 -0.05 -0.02 22 1 0.03 0.02 -0.02 0.02 -0.01 0.01 0.13 0.05 -0.02 23 1 0.27 0.14 -0.04 -0.28 -0.15 0.04 0.20 0.06 0.02 24 1 0.30 -0.02 0.16 -0.30 0.02 -0.16 0.17 0.06 0.01 25 1 0.09 0.01 0.03 -0.09 -0.03 -0.01 -0.01 0.23 -0.26 26 1 0.29 0.17 -0.05 -0.30 -0.18 0.06 -0.16 -0.01 -0.06 27 1 0.29 -0.02 0.13 -0.28 0.01 -0.13 -0.20 -0.03 -0.05 61 62 63 A A A Frequencies -- 1639.5377 1660.4840 1661.1003 Red. masses -- 5.5307 5.4768 5.5204 Frc consts -- 8.7593 8.8971 8.9745 IR Inten -- 0.1546 0.0064 16.4841 Dip. str. -- 0.3761 0.0155 39.5891 Rot. str. -- -1.6328 0.1436 0.7527 E-M angle -- 179.9534 1.7314 87.3599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.12 -0.18 0.01 -0.07 0.18 -0.02 0.07 2 6 0.01 0.16 0.19 0.09 -0.02 0.02 -0.09 0.03 -0.01 3 6 0.04 -0.10 -0.10 -0.18 0.08 0.00 0.18 -0.08 -0.01 4 6 0.07 0.07 0.11 0.20 -0.01 0.08 -0.20 0.01 -0.08 5 6 0.00 -0.15 -0.17 -0.15 0.04 -0.03 0.15 -0.04 0.02 6 6 -0.06 0.11 0.09 0.20 -0.09 -0.01 -0.20 0.10 0.01 7 6 -0.02 0.03 0.03 0.02 -0.01 0.01 -0.03 0.00 0.00 8 6 0.02 0.03 -0.03 -0.02 -0.01 -0.01 -0.03 0.00 0.00 9 6 0.00 -0.15 0.17 0.15 0.04 0.03 0.15 0.04 0.02 10 6 0.06 0.11 -0.09 -0.20 -0.09 0.01 -0.20 -0.10 0.01 11 6 0.05 -0.08 0.12 0.18 0.01 0.07 0.18 0.02 0.07 12 6 -0.01 0.16 -0.19 -0.09 -0.02 -0.02 -0.09 -0.03 -0.01 13 6 -0.04 -0.10 0.10 0.18 0.08 0.00 0.18 0.08 -0.01 14 6 -0.07 0.07 -0.11 -0.20 -0.01 -0.08 -0.20 -0.01 -0.08 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.06 0.01 0.16 0.07 0.15 -0.15 -0.07 -0.15 17 1 -0.01 -0.22 -0.25 0.10 -0.03 0.02 -0.10 0.02 -0.02 18 1 -0.16 0.02 -0.05 0.15 -0.15 -0.09 -0.15 0.15 0.09 19 1 -0.19 0.04 -0.05 -0.22 -0.08 -0.18 0.22 0.08 0.18 20 1 0.20 -0.06 0.02 -0.21 0.18 0.11 0.22 -0.18 -0.11 21 1 0.16 -0.07 -0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 22 1 -0.16 -0.07 0.02 -0.01 0.02 -0.01 0.00 0.02 -0.01 23 1 -0.20 -0.06 -0.02 0.21 0.18 -0.11 0.22 0.18 -0.11 24 1 -0.17 -0.06 -0.01 -0.16 0.07 -0.15 -0.15 0.07 -0.15 25 1 0.01 -0.22 0.25 -0.10 -0.03 -0.02 -0.10 -0.02 -0.02 26 1 0.16 0.02 0.05 -0.15 -0.15 0.09 -0.15 -0.15 0.09 27 1 0.19 0.04 0.05 0.22 -0.08 0.18 0.22 -0.08 0.18 64 65 66 A A A Frequencies -- 3117.1533 3122.7642 3175.6494 Red. masses -- 1.0900 1.0869 1.0871 Frc consts -- 6.2400 6.2445 6.4596 IR Inten -- 2.3668 51.5205 13.0621 Dip. str. -- 3.0291 65.8186 16.4092 Rot. str. -- 10.8699 -10.0344 -2.6399 E-M angle -- 0.3278 122.1892 97.2227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 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 0.01 0.01 0.01 7 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.05 0.00 0.00 0.00 8 6 0.02 -0.01 0.06 -0.02 0.01 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.06 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 20 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.09 -0.08 -0.13 21 1 0.25 0.14 0.64 0.24 0.14 0.65 0.00 0.00 -0.01 22 1 -0.25 0.14 -0.64 0.24 -0.14 0.65 -0.01 0.00 -0.02 23 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.40 0.36 -0.60 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.31 0.26 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.06 0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.08 -0.13 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.03 67 68 69 A A A Frequencies -- 3175.6510 3183.4623 3183.5357 Red. masses -- 1.0871 1.0873 1.0873 Frc consts -- 6.4595 6.4921 6.4925 IR Inten -- 5.7448 0.4620 0.4764 Dip. str. -- 7.2169 0.5789 0.5970 Rot. str. -- 2.9003 0.2651 0.3431 E-M angle -- 81.3882 81.4542 1.5873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.03 0.01 -0.01 0.03 -0.01 0.01 3 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.02 -0.02 -0.03 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.05 -0.01 -0.01 -0.02 0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 13 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.20 -0.31 -0.26 -0.04 0.05 0.04 0.03 -0.05 -0.04 17 1 -0.23 0.06 -0.04 0.36 -0.09 0.07 -0.37 0.09 -0.07 18 1 0.09 0.08 0.13 -0.24 -0.22 -0.35 0.24 0.22 0.35 19 1 0.03 -0.04 -0.03 -0.09 0.14 0.11 0.09 -0.14 -0.11 20 1 0.40 0.36 0.60 0.14 0.12 0.20 -0.14 -0.12 -0.21 21 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 -0.09 0.08 -0.13 0.14 -0.12 0.21 0.14 -0.12 0.20 24 1 -0.04 -0.07 0.06 -0.04 -0.05 0.04 -0.03 -0.05 0.04 25 1 0.05 0.01 0.01 0.37 0.09 0.07 0.36 0.09 0.07 26 1 -0.02 0.02 -0.03 -0.24 0.22 -0.35 -0.24 0.22 -0.35 27 1 -0.01 -0.01 0.01 -0.09 -0.14 0.11 -0.09 -0.14 0.11 70 71 72 A A A Frequencies -- 3193.3423 3193.3498 3203.1938 Red. masses -- 1.0913 1.0913 1.0940 Frc consts -- 6.5567 6.5568 6.6135 IR Inten -- 43.1376 10.0325 40.5345 Dip. str. -- 53.8913 12.5335 50.4835 Rot. str. -- -68.8921 69.1267 -90.9450 E-M angle -- 136.6096 5.1700 133.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 0.02 -0.03 -0.02 0.01 -0.02 -0.02 2 6 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 0.01 3 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 4 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.01 11 6 -0.02 -0.03 0.02 -0.02 -0.02 0.02 0.01 0.02 -0.02 12 6 0.03 0.01 0.00 0.02 0.01 0.00 0.03 0.01 0.01 13 6 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.01 14 6 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 0.03 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.18 -0.27 -0.22 -0.19 0.29 0.24 -0.17 0.26 0.22 17 1 -0.29 0.07 -0.05 0.31 -0.08 0.05 -0.29 0.07 -0.05 18 1 -0.16 -0.15 -0.24 0.17 0.16 0.25 0.05 0.04 0.07 19 1 -0.11 0.18 0.14 0.12 -0.19 -0.15 -0.22 0.34 0.27 20 1 -0.11 -0.10 -0.16 0.12 0.11 0.18 0.07 0.06 0.10 21 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.12 0.10 -0.17 -0.11 0.10 -0.16 0.07 -0.06 0.10 24 1 0.19 0.29 -0.24 0.18 0.27 -0.22 -0.17 -0.26 0.21 25 1 -0.31 -0.08 -0.05 -0.29 -0.07 -0.05 -0.29 -0.07 -0.05 26 1 -0.17 0.16 -0.25 -0.16 0.15 -0.24 0.05 -0.04 0.07 27 1 -0.12 -0.19 0.15 -0.11 -0.18 0.14 -0.22 -0.34 0.26 73 74 75 A A A Frequencies -- 3203.2237 3210.0357 3210.1272 Red. masses -- 1.0939 1.0978 1.0979 Frc consts -- 6.6132 6.6651 6.6658 IR Inten -- 28.8387 40.2125 0.0189 Dip. str. -- 35.9166 49.9756 0.0234 Rot. str. -- 92.6064 -0.3402 -1.2826 E-M angle -- 0.5670 96.3765 176.1260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.01 0.02 0.01 2 6 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 3 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 -0.02 4 6 -0.02 0.03 0.02 0.02 -0.02 -0.02 0.02 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 12 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.01 0.01 13 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 -0.01 0.02 14 6 0.02 0.03 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.17 -0.26 -0.21 0.12 -0.19 -0.15 0.12 -0.19 -0.16 17 1 0.28 -0.07 0.05 0.35 -0.09 0.06 0.35 -0.09 0.06 18 1 -0.05 -0.05 -0.07 0.18 0.16 0.26 0.18 0.16 0.26 19 1 0.22 -0.34 -0.27 -0.18 0.28 0.21 -0.17 0.27 0.21 20 1 -0.07 -0.06 -0.10 -0.05 -0.04 -0.07 -0.05 -0.04 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.07 -0.06 0.10 -0.05 0.04 -0.07 0.05 -0.04 0.07 24 1 -0.17 -0.26 0.22 0.12 0.19 -0.15 -0.12 -0.19 0.16 25 1 -0.28 -0.07 -0.05 0.35 0.09 0.06 -0.35 -0.09 -0.06 26 1 0.06 -0.05 0.08 0.18 -0.16 0.26 -0.18 0.16 -0.26 27 1 -0.22 -0.35 0.27 -0.18 -0.28 0.22 0.17 0.27 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 196.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 936.846937005.232737104.18700 X 1.00000 0.00000 0.00276 Y 0.00000 1.00000 -0.00001 Z -0.00276 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09245 0.01236 0.01219 Rotational constants (GHZ): 1.92640 0.25763 0.25404 Zero-point vibrational energy 578213.8 (Joules/Mol) 138.19643 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.80 79.18 82.44 140.90 242.54 (Kelvin) 319.38 339.65 494.39 542.85 600.25 600.26 628.44 737.74 759.18 902.63 908.33 908.89 914.46 1025.96 1026.59 1096.39 1106.59 1181.29 1232.02 1244.92 1246.08 1279.30 1281.21 1344.70 1356.80 1412.73 1412.75 1446.85 1446.98 1458.50 1458.57 1515.66 1518.59 1591.62 1592.61 1612.42 1629.49 1715.03 1715.06 1731.81 1739.83 1741.85 1795.57 1845.29 1907.40 1932.68 1962.41 1962.56 2007.54 2090.38 2149.32 2168.44 2215.30 2215.71 2356.88 2358.93 2389.06 2389.95 4484.88 4492.96 4569.05 4569.05 4580.29 4580.39 4594.50 4594.51 4608.68 4608.72 4618.52 4618.65 Zero-point correction= 0.220230 (Hartree/Particle) Thermal correction to Energy= 0.231925 Thermal correction to Enthalpy= 0.232869 Thermal correction to Gibbs Free Energy= 0.180815 Sum of electronic and zero-point Energies= -615.730267 Sum of electronic and thermal Energies= -615.718573 Sum of electronic and thermal Enthalpies= -615.717629 Sum of electronic and thermal Free Energies= -615.769682 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.535 46.661 109.555 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.725 Rotational 0.889 2.981 32.211 Vibrational 143.757 40.699 35.619 Vibration 1 0.594 1.982 5.356 Vibration 2 0.596 1.976 4.628 Vibration 3 0.596 1.975 4.548 Vibration 4 0.603 1.951 3.495 Vibration 5 0.625 1.881 2.451 Vibration 6 0.648 1.808 1.943 Vibration 7 0.655 1.786 1.832 Vibration 8 0.722 1.588 1.195 Vibration 9 0.748 1.519 1.050 Vibration 10 0.780 1.433 0.902 Vibration 11 0.780 1.433 0.902 Vibration 12 0.797 1.390 0.837 Vibration 13 0.868 1.222 0.627 Vibration 14 0.883 1.189 0.592 Q Log10(Q) Ln(Q) Total Bot 0.677395D-83 -83.169158 -191.504063 Total V=0 0.134712D+19 18.129405 41.744498 Vib (Bot) 0.256778D-97 -97.590442 -224.710296 Vib (Bot) 1 0.543294D+01 0.735035 1.692480 Vib (Bot) 2 0.375446D+01 0.574547 1.322944 Vib (Bot) 3 0.360489D+01 0.556892 1.282291 Vib (Bot) 4 0.209648D+01 0.321491 0.740260 Vib (Bot) 5 0.119605D+01 0.077749 0.179024 Vib (Bot) 6 0.890353D+00 -0.050438 -0.116138 Vib (Bot) 7 0.832084D+00 -0.079833 -0.183822 Vib (Bot) 8 0.539141D+00 -0.268297 -0.617778 Vib (Bot) 9 0.480114D+00 -0.318656 -0.733732 Vib (Bot) 10 0.421778D+00 -0.374916 -0.863277 Vib (Bot) 11 0.421768D+00 -0.374927 -0.863301 Vib (Bot) 12 0.396789D+00 -0.401440 -0.924350 Vib (Bot) 13 0.316885D+00 -0.499098 -1.149215 Vib (Bot) 14 0.303755D+00 -0.517476 -1.191533 Vib (V=0) 0.510648D+04 3.708121 8.538265 Vib (V=0) 1 0.595590D+01 0.774947 1.784382 Vib (V=0) 2 0.428761D+01 0.632215 1.455729 Vib (V=0) 3 0.413940D+01 0.616937 1.420551 Vib (V=0) 4 0.265528D+01 0.424110 0.976550 Vib (V=0) 5 0.179635D+01 0.254392 0.585759 Vib (V=0) 6 0.152114D+01 0.182169 0.419460 Vib (V=0) 7 0.147075D+01 0.167540 0.385775 Vib (V=0) 8 0.123530D+01 0.091774 0.211318 Vib (V=0) 9 0.119319D+01 0.076709 0.176629 Vib (V=0) 10 0.115414D+01 0.062258 0.143354 Vib (V=0) 11 0.115413D+01 0.062255 0.143348 Vib (V=0) 12 0.113831D+01 0.056261 0.129546 Vib (V=0) 13 0.109196D+01 0.038207 0.087974 Vib (V=0) 14 0.108504D+01 0.035444 0.081613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107928D+09 8.033134 18.496976 Rotational 0.244427D+07 6.388149 14.709257 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001001 -0.000004223 0.000000500 2 6 0.000000459 0.000014679 -0.000001857 3 6 -0.000008214 -0.000006576 -0.000006648 4 6 0.000005499 0.000000836 0.000024927 5 6 -0.000021974 -0.000019580 -0.000003718 6 6 -0.000004570 0.000011774 0.000004686 7 6 0.000060576 0.000066530 -0.000014165 8 6 -0.000019498 -0.000056986 -0.000062236 9 6 0.000012736 0.000018565 0.000018017 10 6 -0.000000163 -0.000012733 0.000003229 11 6 -0.000000057 0.000004289 0.000000687 12 6 0.000001159 -0.000013297 -0.000003016 13 6 0.000009453 0.000005939 0.000002635 14 6 -0.000022378 -0.000004684 0.000010555 15 8 -0.000006576 -0.000002497 0.000011959 16 1 -0.000002220 0.000002162 -0.000001372 17 1 -0.000002623 0.000004104 -0.000001636 18 1 -0.000001732 0.000006503 0.000000182 19 1 0.000001764 0.000001237 -0.000016152 20 1 0.000002371 -0.000003725 -0.000006065 21 1 -0.000027459 -0.000013389 0.000018506 22 1 -0.000000309 0.000007463 0.000034831 23 1 0.000003221 0.000004765 -0.000004737 24 1 0.000002474 -0.000002100 0.000000631 25 1 0.000003269 -0.000004067 0.000000511 26 1 0.000001356 -0.000006548 0.000000589 27 1 0.000012435 0.000001558 -0.000010842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066530 RMS 0.000017010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035849 RMS 0.000006462 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 --- 0.00289 0.00295 0.01624 0.01637 0.01755 Eigenvalues --- 0.01755 0.01758 0.01759 0.02078 0.02086 Eigenvalues --- 0.02391 0.02392 0.02471 0.02472 0.02651 Eigenvalues --- 0.02674 0.02793 0.02802 0.02833 0.02850 Eigenvalues --- 0.02871 0.03081 0.04180 0.09833 0.10198 Eigenvalues --- 0.10748 0.11061 0.11061 0.11592 0.11683 Eigenvalues --- 0.12036 0.12041 0.12378 0.12389 0.12853 Eigenvalues --- 0.12877 0.13888 0.18884 0.18943 0.19177 Eigenvalues --- 0.19256 0.19355 0.19487 0.19506 0.20223 Eigenvalues --- 0.22216 0.23893 0.26132 0.28027 0.29445 Eigenvalues --- 0.29656 0.33365 0.33984 0.34921 0.34954 Eigenvalues --- 0.35645 0.35651 0.35943 0.35944 0.36013 Eigenvalues --- 0.36020 0.36158 0.36158 0.36563 0.36622 Eigenvalues --- 0.41747 0.41766 0.42387 0.42430 0.46978 Eigenvalues --- 0.47001 0.47070 0.47081 0.50968 0.50982 Angle between quadratic step and forces= 48.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041688 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00000 0.00000 0.00002 0.00002 2.63984 R2 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R3 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R4 2.64163 -0.00001 0.00000 -0.00002 -0.00002 2.64161 R5 2.05205 0.00000 0.00000 0.00000 0.00000 2.05206 R6 2.63507 0.00000 0.00000 0.00002 0.00002 2.63509 R7 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R8 2.64801 0.00000 0.00000 -0.00003 -0.00003 2.64798 R9 2.05131 0.00001 0.00000 0.00002 0.00002 2.05134 R10 2.64656 0.00000 0.00000 -0.00001 -0.00001 2.64655 R11 2.81358 0.00002 0.00000 0.00010 0.00010 2.81368 R12 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R13 2.81336 -0.00004 0.00000 -0.00016 -0.00016 2.81320 R14 2.71758 -0.00001 0.00000 -0.00008 -0.00008 2.71750 R15 2.06218 0.00000 0.00000 0.00001 0.00001 2.06219 R16 2.81359 0.00002 0.00000 0.00009 0.00009 2.81368 R17 2.71755 -0.00001 0.00000 -0.00005 -0.00005 2.71750 R18 2.06218 0.00000 0.00000 0.00001 0.00001 2.06219 R19 2.64656 -0.00001 0.00000 -0.00001 -0.00001 2.64655 R20 2.64800 0.00000 0.00000 -0.00002 -0.00002 2.64798 R21 2.63743 0.00000 0.00000 0.00000 0.00000 2.63743 R22 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R23 2.63983 0.00000 0.00000 0.00001 0.00001 2.63984 R24 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R25 2.64163 -0.00001 0.00000 -0.00002 -0.00002 2.64161 R26 2.05205 0.00000 0.00000 0.00000 0.00000 2.05206 R27 2.63507 0.00000 0.00000 0.00002 0.00002 2.63509 R28 2.05243 0.00000 0.00000 0.00000 0.00000 2.05243 R29 2.05131 0.00001 0.00000 0.00003 0.00003 2.05134 A1 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09611 A2 2.09664 0.00000 0.00000 0.00000 0.00000 2.09665 A3 2.09041 0.00000 0.00000 0.00001 0.00001 2.09041 A4 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A5 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A6 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A7 2.09803 0.00000 0.00000 -0.00002 -0.00002 2.09801 A8 2.09506 0.00000 0.00000 0.00002 0.00002 2.09508 A9 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 A10 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A11 2.10724 -0.00001 0.00000 -0.00006 -0.00006 2.10718 A12 2.07722 0.00001 0.00000 0.00005 0.00005 2.07727 A13 2.08340 0.00000 0.00000 0.00001 0.00001 2.08341 A14 2.10968 0.00000 0.00000 0.00000 0.00000 2.10968 A15 2.08992 0.00000 0.00000 -0.00001 -0.00001 2.08990 A16 2.10018 0.00000 0.00000 0.00000 0.00000 2.10017 A17 2.09471 0.00000 0.00000 0.00001 0.00001 2.09472 A18 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A19 2.13208 0.00000 0.00000 -0.00008 -0.00008 2.13200 A20 2.05206 0.00000 0.00000 0.00003 0.00003 2.05209 A21 2.01992 -0.00002 0.00000 -0.00020 -0.00020 2.01973 A22 2.02549 0.00001 0.00000 0.00010 0.00010 2.02560 A23 1.99082 0.00001 0.00000 0.00032 0.00032 1.99115 A24 2.13206 0.00000 0.00000 -0.00006 -0.00006 2.13200 A25 2.02550 0.00001 0.00000 0.00009 0.00009 2.02560 A26 2.05207 0.00000 0.00000 0.00002 0.00002 2.05209 A27 2.01992 -0.00002 0.00000 -0.00019 -0.00019 2.01973 A28 1.99083 0.00001 0.00000 0.00031 0.00031 1.99115 A29 2.08992 0.00000 0.00000 -0.00002 -0.00002 2.08990 A30 2.10968 0.00000 0.00000 0.00001 0.00001 2.10968 A31 2.08341 0.00000 0.00000 0.00001 0.00001 2.08341 A32 2.10017 0.00000 0.00000 0.00000 0.00000 2.10017 A33 2.08830 0.00000 0.00000 0.00000 0.00000 2.08830 A34 2.09471 0.00000 0.00000 0.00001 0.00001 2.09471 A35 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09611 A36 2.09041 0.00000 0.00000 0.00000 0.00000 2.09041 A37 2.09664 0.00000 0.00000 0.00000 0.00000 2.09665 A38 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A39 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A40 2.09675 0.00000 0.00000 -0.00001 -0.00001 2.09674 A41 2.09803 0.00000 0.00000 -0.00002 -0.00002 2.09801 A42 2.09506 0.00000 0.00000 0.00002 0.00002 2.09508 A43 2.09009 0.00000 0.00000 -0.00001 -0.00001 2.09008 A44 2.09859 0.00000 0.00000 0.00001 0.00001 2.09860 A45 2.07721 0.00001 0.00000 0.00006 0.00006 2.07727 A46 2.10725 -0.00001 0.00000 -0.00007 -0.00007 2.10718 D1 0.00126 0.00000 0.00000 0.00014 0.00014 0.00140 D2 3.13670 0.00000 0.00000 0.00005 0.00005 3.13674 D3 -3.13443 0.00000 0.00000 0.00011 0.00011 -3.13432 D4 0.00100 0.00000 0.00000 0.00002 0.00002 0.00102 D5 0.00683 0.00000 0.00000 -0.00005 -0.00005 0.00678 D6 -3.13496 0.00000 0.00000 0.00011 0.00011 -3.13485 D7 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D8 0.00076 0.00000 0.00000 0.00014 0.00014 0.00089 D9 -0.00488 0.00000 0.00000 -0.00012 -0.00012 -0.00500 D10 3.13208 0.00000 0.00000 -0.00006 -0.00006 3.13202 D11 -3.14031 0.00000 0.00000 -0.00003 -0.00003 -3.14034 D12 -0.00335 0.00000 0.00000 0.00003 0.00003 -0.00332 D13 0.00041 0.00000 0.00000 0.00002 0.00002 0.00043 D14 3.12433 0.00000 0.00000 -0.00015 -0.00015 3.12418 D15 -3.13655 0.00000 0.00000 -0.00004 -0.00004 -3.13660 D16 -0.01264 0.00000 0.00000 -0.00021 -0.00021 -0.01285 D17 0.00760 0.00000 0.00000 0.00006 0.00006 0.00766 D18 -3.11342 0.00000 0.00000 0.00018 0.00018 -3.11324 D19 -3.11662 0.00001 0.00000 0.00023 0.00023 -3.11639 D20 0.04555 0.00001 0.00000 0.00035 0.00035 0.04590 D21 -0.01122 0.00000 0.00000 -0.00005 -0.00005 -0.01126 D22 3.13057 0.00000 0.00000 -0.00020 -0.00020 3.13036 D23 3.11004 0.00000 0.00000 -0.00016 -0.00016 3.10987 D24 -0.03136 -0.00001 0.00000 -0.00032 -0.00032 -0.03168 D25 0.87640 0.00001 0.00000 0.00033 0.00033 0.87673 D26 -0.32457 0.00000 0.00000 0.00031 0.00031 -0.32425 D27 -2.76236 0.00000 0.00000 -0.00003 -0.00003 -2.76238 D28 -2.24454 0.00001 0.00000 0.00045 0.00045 -2.24409 D29 2.83768 0.00000 0.00000 0.00043 0.00043 2.83811 D30 0.39989 0.00000 0.00000 0.00009 0.00009 0.39998 D31 2.61823 -0.00001 0.00000 -0.00015 -0.00015 2.61808 D32 -0.02469 0.00001 0.00000 0.00026 0.00026 -0.02444 D33 -0.02473 0.00001 0.00000 0.00029 0.00029 -0.02444 D34 -2.66765 0.00003 0.00000 0.00069 0.00069 -2.66696 D35 -2.24434 0.00001 0.00000 0.00025 0.00025 -2.24409 D36 0.87659 0.00001 0.00000 0.00014 0.00014 0.87673 D37 2.83787 0.00000 0.00000 0.00025 0.00025 2.83811 D38 -0.32438 0.00000 0.00000 0.00014 0.00014 -0.32425 D39 0.40006 0.00000 0.00000 -0.00007 -0.00007 0.39998 D40 -2.76219 -0.00001 0.00000 -0.00018 -0.00018 -2.76238 D41 3.11003 0.00000 0.00000 -0.00016 -0.00016 3.10987 D42 -0.03137 -0.00001 0.00000 -0.00031 -0.00031 -0.03168 D43 -0.01122 0.00000 0.00000 -0.00005 -0.00005 -0.01126 D44 3.13057 0.00000 0.00000 -0.00021 -0.00021 3.13036 D45 -3.11341 0.00000 0.00000 0.00017 0.00017 -3.11324 D46 0.04554 0.00001 0.00000 0.00036 0.00036 0.04590 D47 0.00760 0.00000 0.00000 0.00006 0.00006 0.00766 D48 -3.11663 0.00001 0.00000 0.00025 0.00025 -3.11639 D49 0.00683 0.00000 0.00000 -0.00005 -0.00005 0.00678 D50 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D51 -3.13496 0.00000 0.00000 0.00011 0.00011 -3.13485 D52 0.00076 0.00000 0.00000 0.00013 0.00013 0.00089 D53 0.00126 0.00000 0.00000 0.00014 0.00014 0.00140 D54 3.13670 0.00000 0.00000 0.00005 0.00005 3.13674 D55 -3.13443 0.00000 0.00000 0.00011 0.00011 -3.13432 D56 0.00100 0.00000 0.00000 0.00002 0.00002 0.00102 D57 -0.00487 0.00000 0.00000 -0.00012 -0.00012 -0.00500 D58 3.13208 0.00000 0.00000 -0.00006 -0.00006 3.13202 D59 -3.14031 0.00000 0.00000 -0.00003 -0.00003 -3.14034 D60 -0.00335 0.00000 0.00000 0.00003 0.00003 -0.00332 D61 0.00041 0.00000 0.00000 0.00002 0.00002 0.00043 D62 3.12434 0.00000 0.00000 -0.00016 -0.00016 3.12418 D63 -3.13655 0.00000 0.00000 -0.00004 -0.00004 -3.13660 D64 -0.01263 0.00000 0.00000 -0.00023 -0.00023 -0.01285 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-4.368397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3969 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,16) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3979 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R7 R(3,18) 1.0861 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4013 -DE/DX = 0.0 ! ! R9 R(4,19) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4005 -DE/DX = 0.0 ! ! R11 R(5,7) 1.4889 -DE/DX = 0.0 ! ! R12 R(6,20) 1.087 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4888 -DE/DX = 0.0 ! ! R14 R(7,15) 1.4381 -DE/DX = 0.0 ! ! R15 R(7,21) 1.0913 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4889 -DE/DX = 0.0 ! ! R17 R(8,15) 1.4381 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0913 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4005 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4013 -DE/DX = 0.0 ! ! R21 R(10,11) 1.3957 -DE/DX = 0.0 ! ! R22 R(10,23) 1.087 -DE/DX = 0.0 ! ! R23 R(11,12) 1.3969 -DE/DX = 0.0 ! ! R24 R(11,24) 1.086 -DE/DX = 0.0 ! ! R25 R(12,13) 1.3979 -DE/DX = 0.0 ! ! R26 R(12,25) 1.0859 -DE/DX = 0.0 ! ! R27 R(13,14) 1.3944 -DE/DX = 0.0 ! ! R28 R(13,26) 1.0861 -DE/DX = 0.0 ! ! R29 R(14,27) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0988 -DE/DX = 0.0 ! ! A2 A(2,1,16) 120.1289 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.7715 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7481 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.116 -DE/DX = 0.0 ! ! A6 A(3,2,17) 120.135 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2082 -DE/DX = 0.0 ! ! A8 A(2,3,18) 120.0379 -DE/DX = 0.0 ! ! A9 A(4,3,18) 119.7533 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2405 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.7361 -DE/DX = 0.0 ! ! A12 A(5,4,19) 119.0158 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3703 -DE/DX = 0.0 ! ! A14 A(4,5,7) 120.8758 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.7435 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3312 -DE/DX = 0.0 ! ! A17 A(1,6,20) 120.0179 -DE/DX = 0.0 ! ! A18 A(5,6,20) 119.6508 -DE/DX = 0.0 ! ! A19 A(5,7,8) 122.1592 -DE/DX = 0.0 ! ! A20 A(5,7,15) 117.5745 -DE/DX = 0.0 ! ! A21 A(5,7,21) 115.733 -DE/DX = 0.0 ! ! A22 A(8,7,21) 116.0522 -DE/DX = 0.0 ! ! A23 A(15,7,21) 114.0658 -DE/DX = 0.0 ! ! A24 A(7,8,9) 122.1579 -DE/DX = 0.0 ! ! A25 A(7,8,22) 116.0528 -DE/DX = 0.0 ! ! A26 A(9,8,15) 117.5748 -DE/DX = 0.0 ! ! A27 A(9,8,22) 115.7328 -DE/DX = 0.0 ! ! A28 A(15,8,22) 114.0664 -DE/DX = 0.0 ! ! A29 A(8,9,10) 119.7436 -DE/DX = 0.0 ! ! A30 A(8,9,14) 120.8756 -DE/DX = 0.0 ! ! A31 A(10,9,14) 119.3704 -DE/DX = 0.0 ! ! A32 A(9,10,11) 120.3311 -DE/DX = 0.0 ! ! A33 A(9,10,23) 119.6509 -DE/DX = 0.0 ! ! A34 A(11,10,23) 120.018 -DE/DX = 0.0 ! ! A35 A(10,11,12) 120.0988 -DE/DX = 0.0 ! ! A36 A(10,11,24) 119.7715 -DE/DX = 0.0 ! ! A37 A(12,11,24) 120.1288 -DE/DX = 0.0 ! ! A38 A(11,12,13) 119.748 -DE/DX = 0.0 ! ! A39 A(11,12,25) 120.1159 -DE/DX = 0.0 ! ! A40 A(13,12,25) 120.1352 -DE/DX = 0.0 ! ! A41 A(12,13,14) 120.2082 -DE/DX = 0.0 ! ! A42 A(12,13,26) 120.038 -DE/DX = 0.0 ! ! A43 A(14,13,26) 119.7532 -DE/DX = 0.0 ! ! A44 A(9,14,13) 120.2405 -DE/DX = 0.0 ! ! A45 A(9,14,27) 119.0156 -DE/DX = 0.0 ! ! A46 A(13,14,27) 120.7363 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0725 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 179.7194 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.5896 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) 0.0573 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.3912 -DE/DX = 0.0 ! ! D6 D(2,1,6,20) -179.62 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.9455 -DE/DX = 0.0 ! ! D8 D(16,1,6,20) 0.0433 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2794 -DE/DX = 0.0 ! ! D10 D(1,2,3,18) 179.4548 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -179.9263 -DE/DX = 0.0 ! ! D12 D(17,2,3,18) -0.1921 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0236 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 179.0107 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -179.7113 -DE/DX = 0.0 ! ! D16 D(18,3,4,19) -0.7242 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.4354 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -178.3858 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) -178.569 -DE/DX = 0.0 ! ! D20 D(19,4,5,7) 2.6098 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.6428 -DE/DX = 0.0 ! ! D22 D(4,5,6,20) 179.3684 -DE/DX = 0.0 ! ! D23 D(7,5,6,1) 178.192 -DE/DX = 0.0 ! ! D24 D(7,5,6,20) -1.7969 -DE/DX = 0.0 ! ! D25 D(4,5,7,8) 50.2139 -DE/DX = 0.0 ! ! D26 D(4,5,7,15) -18.5963 -DE/DX = 0.0 ! ! D27 D(4,5,7,21) -158.2714 -DE/DX = 0.0 ! ! D28 D(6,5,7,8) -128.6029 -DE/DX = 0.0 ! ! D29 D(6,5,7,15) 162.5868 -DE/DX = 0.0 ! ! D30 D(6,5,7,21) 22.9117 -DE/DX = 0.0 ! ! D31 D(5,7,8,9) 150.0136 -DE/DX = 0.0 ! ! D32 D(5,7,8,22) -1.4148 -DE/DX = 0.0 ! ! D33 D(21,7,8,9) -1.4169 -DE/DX = 0.0 ! ! D34 D(21,7,8,22) -152.8452 -DE/DX = 0.0 ! ! D35 D(7,8,9,10) -128.5911 -DE/DX = 0.0 ! ! D36 D(7,8,9,14) 50.2252 -DE/DX = 0.0 ! ! D37 D(15,8,9,10) 162.5978 -DE/DX = 0.0 ! ! D38 D(15,8,9,14) -18.5859 -DE/DX = 0.0 ! ! D39 D(22,8,9,10) 22.9216 -DE/DX = 0.0 ! ! D40 D(22,8,9,14) -158.2621 -DE/DX = 0.0 ! ! D41 D(8,9,10,11) 178.1916 -DE/DX = 0.0 ! ! D42 D(8,9,10,23) -1.7973 -DE/DX = 0.0 ! ! D43 D(14,9,10,11) -0.6426 -DE/DX = 0.0 ! ! D44 D(14,9,10,23) 179.3684 -DE/DX = 0.0 ! ! D45 D(8,9,14,13) -178.3854 -DE/DX = 0.0 ! ! D46 D(8,9,14,27) 2.6094 -DE/DX = 0.0 ! ! D47 D(10,9,14,13) 0.4352 -DE/DX = 0.0 ! ! D48 D(10,9,14,27) -178.57 -DE/DX = 0.0 ! ! D49 D(9,10,11,12) 0.3911 -DE/DX = 0.0 ! ! D50 D(9,10,11,24) -179.9455 -DE/DX = 0.0 ! ! D51 D(23,10,11,12) -179.6199 -DE/DX = 0.0 ! ! D52 D(23,10,11,24) 0.0435 -DE/DX = 0.0 ! ! D53 D(10,11,12,13) 0.0723 -DE/DX = 0.0 ! ! D54 D(10,11,12,25) 179.7194 -DE/DX = 0.0 ! ! D55 D(24,11,12,13) -179.5898 -DE/DX = 0.0 ! ! D56 D(24,11,12,25) 0.0573 -DE/DX = 0.0 ! ! D57 D(11,12,13,14) -0.2792 -DE/DX = 0.0 ! ! D58 D(11,12,13,26) 179.4549 -DE/DX = 0.0 ! ! D59 D(25,12,13,14) -179.9262 -DE/DX = 0.0 ! ! D60 D(25,12,13,26) -0.1921 -DE/DX = 0.0 ! ! D61 D(12,13,14,9) 0.0236 -DE/DX = 0.0 ! ! D62 D(12,13,14,27) 179.0115 -DE/DX = 0.0 ! ! D63 D(26,13,14,9) -179.7113 -DE/DX = 0.0 ! ! 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