Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83447/Gau-25916.inp" -scrdir="/home/scan-user-1/run/83447/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25917. 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 19-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5768716.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform) Empiric alDispersion=GD3 integral=grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------- Electronic Circular dichroism calculation ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.78124 0.4855 -0.20109 C 2.62186 -0.89609 -0.07413 C 1.34899 -1.42332 0.14487 C 0.23531 -0.58199 0.23689 C 0.39234 0.81265 0.12063 C 1.67293 1.3293 -0.10152 C -1.12603 -1.15584 0.44681 C -2.30903 -0.31652 0.19389 C -2.10399 1.11859 -0.2774 C -0.80799 1.72183 0.29191 O -1.93731 -1.34512 -0.74388 H 3.76702 0.90692 -0.3754 H 3.48075 -1.55642 -0.14652 H 1.21298 -2.49727 0.24417 H 1.80374 2.40457 -0.19339 H -1.19561 -1.98221 1.15497 H -3.22385 -0.5322 0.74665 H -2.96029 1.73618 0.01039 H -2.0605 1.10842 -1.37168 H -0.94845 1.91297 1.3652 H -0.61103 2.6953 -0.16848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 estimate D2E/DX2 ! ! R2 R(1,6) 1.3965 estimate D2E/DX2 ! ! R3 R(1,12) 1.0862 estimate D2E/DX2 ! ! R4 R(2,3) 1.395 estimate D2E/DX2 ! ! R5 R(2,13) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3988 estimate D2E/DX2 ! ! R7 R(3,14) 1.0871 estimate D2E/DX2 ! ! R8 R(4,5) 1.4083 estimate D2E/DX2 ! ! R9 R(4,7) 1.4922 estimate D2E/DX2 ! ! R10 R(5,6) 1.3986 estimate D2E/DX2 ! ! R11 R(5,10) 1.5155 estimate D2E/DX2 ! ! R12 R(6,15) 1.0871 estimate D2E/DX2 ! ! R13 R(7,8) 1.4724 estimate D2E/DX2 ! ! R14 R(7,11) 1.4532 estimate D2E/DX2 ! ! R15 R(7,16) 1.0905 estimate D2E/DX2 ! ! R16 R(8,9) 1.5244 estimate D2E/DX2 ! ! R17 R(8,11) 1.4407 estimate D2E/DX2 ! ! R18 R(8,17) 1.0904 estimate D2E/DX2 ! ! R19 R(9,10) 1.5387 estimate D2E/DX2 ! ! R20 R(9,18) 1.0943 estimate D2E/DX2 ! ! R21 R(9,19) 1.0952 estimate D2E/DX2 ! ! R22 R(10,20) 1.0992 estimate D2E/DX2 ! ! R23 R(10,21) 1.0947 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0458 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.1335 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.8206 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.4916 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.3512 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1571 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6279 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.1236 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.2484 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0963 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.2854 estimate D2E/DX2 ! ! A12 A(5,4,7) 119.6163 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.7521 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.767 estimate D2E/DX2 ! ! A15 A(6,5,10) 121.4354 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.9824 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.7441 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.273 estimate D2E/DX2 ! ! A19 A(4,7,8) 119.3158 estimate D2E/DX2 ! ! A20 A(4,7,11) 116.3685 estimate D2E/DX2 ! ! A21 A(4,7,16) 116.1672 estimate D2E/DX2 ! ! A22 A(8,7,16) 119.4879 estimate D2E/DX2 ! ! A23 A(11,7,16) 113.4381 estimate D2E/DX2 ! ! A24 A(7,8,9) 118.7961 estimate D2E/DX2 ! ! A25 A(7,8,17) 118.311 estimate D2E/DX2 ! ! A26 A(9,8,11) 115.8616 estimate D2E/DX2 ! ! A27 A(9,8,17) 117.1167 estimate D2E/DX2 ! ! A28 A(11,8,17) 113.905 estimate D2E/DX2 ! ! A29 A(8,9,10) 111.5916 estimate D2E/DX2 ! ! A30 A(8,9,18) 110.1669 estimate D2E/DX2 ! ! A31 A(8,9,19) 107.7892 estimate D2E/DX2 ! ! A32 A(10,9,18) 109.9086 estimate D2E/DX2 ! ! A33 A(10,9,19) 109.8695 estimate D2E/DX2 ! ! A34 A(18,9,19) 107.4027 estimate D2E/DX2 ! ! A35 A(5,10,9) 112.9602 estimate D2E/DX2 ! ! A36 A(5,10,20) 108.4146 estimate D2E/DX2 ! ! A37 A(5,10,21) 110.0864 estimate D2E/DX2 ! ! A38 A(9,10,20) 108.7733 estimate D2E/DX2 ! ! A39 A(9,10,21) 110.1551 estimate D2E/DX2 ! ! A40 A(20,10,21) 106.2007 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3491 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.7415 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -179.7759 estimate D2E/DX2 ! ! D4 D(12,1,2,13) 0.1335 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2207 estimate D2E/DX2 ! ! D6 D(2,1,6,15) 179.5246 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 179.9038 estimate D2E/DX2 ! ! D8 D(12,1,6,15) -0.3508 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0483 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 179.9342 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.8613 estimate D2E/DX2 ! ! D12 D(13,2,3,14) 0.0246 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.5761 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 178.9 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.537 estimate D2E/DX2 ! ! D16 D(14,3,4,7) -0.9869 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.6954 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -176.8861 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -178.7843 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 3.6343 estimate D2E/DX2 ! ! D21 D(3,4,7,8) -164.159 estimate D2E/DX2 ! ! D22 D(3,4,7,11) -96.5503 estimate D2E/DX2 ! ! D23 D(3,4,7,16) 41.0292 estimate D2E/DX2 ! ! D24 D(5,4,7,8) 15.3196 estimate D2E/DX2 ! ! D25 D(5,4,7,11) 82.9283 estimate D2E/DX2 ! ! D26 D(5,4,7,16) -139.4921 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.3015 estimate D2E/DX2 ! ! D28 D(4,5,6,15) 179.952 estimate D2E/DX2 ! ! D29 D(10,5,6,1) 177.2379 estimate D2E/DX2 ! ! D30 D(10,5,6,15) -2.5086 estimate D2E/DX2 ! ! D31 D(4,5,10,9) -36.163 estimate D2E/DX2 ! ! D32 D(4,5,10,20) 84.4627 estimate D2E/DX2 ! ! D33 D(4,5,10,21) -159.7614 estimate D2E/DX2 ! ! D34 D(6,5,10,9) 146.3221 estimate D2E/DX2 ! ! D35 D(6,5,10,20) -93.0522 estimate D2E/DX2 ! ! D36 D(6,5,10,21) 22.7238 estimate D2E/DX2 ! ! D37 D(4,7,8,9) 0.0351 estimate D2E/DX2 ! ! D38 D(4,7,8,17) -152.4499 estimate D2E/DX2 ! ! D39 D(16,7,8,9) 154.0065 estimate D2E/DX2 ! ! D40 D(16,7,8,17) 1.5215 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -31.5959 estimate D2E/DX2 ! ! D42 D(7,8,9,18) -153.9729 estimate D2E/DX2 ! ! D43 D(7,8,9,19) 89.1255 estimate D2E/DX2 ! ! D44 D(11,8,9,10) -99.8338 estimate D2E/DX2 ! ! D45 D(11,8,9,18) 137.7893 estimate D2E/DX2 ! ! D46 D(11,8,9,19) 20.8876 estimate D2E/DX2 ! ! D47 D(17,8,9,10) 121.2135 estimate D2E/DX2 ! ! D48 D(17,8,9,18) -1.1634 estimate D2E/DX2 ! ! D49 D(17,8,9,19) -118.065 estimate D2E/DX2 ! ! D50 D(8,9,10,5) 48.5405 estimate D2E/DX2 ! ! D51 D(8,9,10,20) -71.8805 estimate D2E/DX2 ! ! D52 D(8,9,10,21) 172.1009 estimate D2E/DX2 ! ! D53 D(18,9,10,5) 171.0656 estimate D2E/DX2 ! ! D54 D(18,9,10,20) 50.6445 estimate D2E/DX2 ! ! D55 D(18,9,10,21) -65.374 estimate D2E/DX2 ! ! D56 D(19,9,10,5) -70.9576 estimate D2E/DX2 ! ! D57 D(19,9,10,20) 168.6214 estimate D2E/DX2 ! ! D58 D(19,9,10,21) 52.6028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781243 0.485497 -0.201085 2 6 0 2.621856 -0.896091 -0.074126 3 6 0 1.348986 -1.423324 0.144867 4 6 0 0.235311 -0.581989 0.236885 5 6 0 0.392335 0.812653 0.120628 6 6 0 1.672932 1.329297 -0.101522 7 6 0 -1.126026 -1.155836 0.446810 8 6 0 -2.309034 -0.316516 0.193893 9 6 0 -2.103990 1.118588 -0.277402 10 6 0 -0.807994 1.721828 0.291910 11 8 0 -1.937307 -1.345115 -0.743882 12 1 0 3.767018 0.906922 -0.375397 13 1 0 3.480747 -1.556421 -0.146517 14 1 0 1.212981 -2.497272 0.244166 15 1 0 1.803741 2.404569 -0.193389 16 1 0 -1.195613 -1.982205 1.154973 17 1 0 -3.223852 -0.532198 0.746648 18 1 0 -2.960293 1.736176 0.010386 19 1 0 -2.060498 1.108417 -1.371678 20 1 0 -0.948452 1.912973 1.365202 21 1 0 -0.611027 2.695304 -0.168483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396534 0.000000 3 C 2.411357 1.395038 0.000000 4 C 2.795195 2.427135 1.398779 0.000000 5 C 2.432573 2.815759 2.432152 1.408261 0.000000 6 C 1.396519 2.419413 2.782548 2.415427 1.398642 7 C 4.287248 3.792817 2.507669 1.492182 2.507342 8 C 5.168187 4.972064 3.822112 2.558518 2.928786 9 C 4.926675 5.141388 4.308442 2.937479 2.546304 10 C 3.828078 4.330283 3.816565 2.529641 1.515495 11 O 5.090234 4.629920 3.405248 2.502905 3.290983 12 H 1.086157 2.157085 3.398176 3.881327 3.412245 13 H 2.159100 1.085804 2.155696 3.410186 3.901560 14 H 3.399207 2.156390 1.087070 2.150395 3.412378 15 H 2.153696 3.402630 3.869623 3.400682 2.150551 16 H 4.872764 4.154924 2.794217 2.202506 3.376785 17 H 6.164014 5.914253 4.697562 3.496877 3.908623 18 H 5.879979 6.172225 5.345130 3.954374 3.479247 19 H 5.020037 5.256057 4.509346 3.273482 2.886320 20 H 4.289705 4.765460 4.230640 2.983158 2.134802 21 H 4.048679 4.833069 4.571973 3.408997 2.152834 6 7 8 9 10 6 C 0.000000 7 C 3.782951 0.000000 8 C 4.318799 1.472390 0.000000 9 C 3.786882 2.579516 1.524364 0.000000 10 C 2.542413 2.899326 2.533293 1.538707 0.000000 11 O 4.538605 1.453186 1.440701 2.513010 3.428462 12 H 2.153742 5.373349 6.224090 5.875640 4.694689 13 H 3.405523 4.662066 5.930835 6.193714 5.415943 14 H 3.869585 2.703973 4.142803 4.934448 4.678400 15 H 1.087088 4.655091 4.946636 4.114750 2.742774 16 H 4.557782 1.090515 2.222139 3.534369 3.822955 17 H 5.306887 2.209005 1.090389 2.242290 3.335235 18 H 4.652402 3.452352 2.161332 1.094300 2.170680 19 H 3.949757 3.050734 2.131482 1.095187 2.170844 20 H 3.060002 3.208203 2.862476 2.159737 1.099191 21 H 2.662128 3.933839 3.476436 2.174129 1.094721 11 12 13 14 15 11 O 0.000000 12 H 6.143840 0.000000 13 H 5.454980 2.490461 0.000000 14 H 3.496858 4.300639 2.486081 0.000000 15 H 5.325281 2.475991 4.301626 4.956662 0.000000 16 H 2.135801 5.942793 4.872731 2.626059 5.482517 17 H 2.130191 7.225117 6.840937 4.878472 5.897878 18 H 3.333133 6.789198 7.235524 5.949198 4.815007 19 H 2.535572 5.915498 6.269591 5.131044 4.242725 20 H 4.005148 5.126157 5.825787 5.037735 3.200850 21 H 4.291281 4.733751 5.900870 5.519070 2.432335 16 17 18 19 20 16 H 0.000000 17 H 2.526461 0.000000 18 H 4.272064 2.399389 0.000000 19 H 4.084597 2.921013 1.764600 0.000000 20 H 3.908669 3.396898 2.431931 3.061775 0.000000 21 H 4.896158 4.252186 2.543810 2.463099 1.754448 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781243 0.485497 0.201085 2 6 0 -2.621856 -0.896091 0.074126 3 6 0 -1.348986 -1.423324 -0.144867 4 6 0 -0.235311 -0.581989 -0.236885 5 6 0 -0.392335 0.812653 -0.120628 6 6 0 -1.672932 1.329297 0.101522 7 6 0 1.126026 -1.155836 -0.446810 8 6 0 2.309034 -0.316516 -0.193893 9 6 0 2.103990 1.118588 0.277402 10 6 0 0.807994 1.721828 -0.291910 11 8 0 1.937307 -1.345115 0.743882 12 1 0 -3.767018 0.906922 0.375397 13 1 0 -3.480747 -1.556421 0.146517 14 1 0 -1.212981 -2.497272 -0.244166 15 1 0 -1.803741 2.404569 0.193389 16 1 0 1.195613 -1.982205 -1.154973 17 1 0 3.223852 -0.532198 -0.746648 18 1 0 2.960293 1.736176 -0.010386 19 1 0 2.060498 1.108417 1.371678 20 1 0 0.948452 1.912973 -1.365202 21 1 0 0.611027 2.695304 0.168483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2695459 0.9860566 0.7296575 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0456191153 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 582.0297596542 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= 21. 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= 215 RedAO= T EigKep= 4.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275856646. 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= 8088492. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1613. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 911 298. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1251 979. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309953811 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15453 -10.24030 -10.23944 -10.19899 -10.19551 Alpha occ. eigenvalues -- -10.19172 -10.19164 -10.19133 -10.18974 -10.18892 Alpha occ. eigenvalues -- -10.18887 -1.06278 -0.86102 -0.79761 -0.75911 Alpha occ. eigenvalues -- -0.73771 -0.68065 -0.64200 -0.60866 -0.59896 Alpha occ. eigenvalues -- -0.54342 -0.51708 -0.49728 -0.46335 -0.45562 Alpha occ. eigenvalues -- -0.43958 -0.43309 -0.41026 -0.40761 -0.39033 Alpha occ. eigenvalues -- -0.37231 -0.36142 -0.35265 -0.33405 -0.32766 Alpha occ. eigenvalues -- -0.29818 -0.26721 -0.24958 -0.23959 Alpha virt. eigenvalues -- -0.01326 -0.00308 0.08861 0.10282 0.10961 Alpha virt. eigenvalues -- 0.11696 0.13462 0.14568 0.15368 0.16174 Alpha virt. eigenvalues -- 0.17433 0.17741 0.19809 0.20542 0.20605 Alpha virt. eigenvalues -- 0.22104 0.23583 0.26412 0.28979 0.30574 Alpha virt. eigenvalues -- 0.31835 0.33799 0.37238 0.40384 0.47120 Alpha virt. eigenvalues -- 0.50939 0.51353 0.51788 0.52758 0.54557 Alpha virt. eigenvalues -- 0.54997 0.55981 0.56595 0.58581 0.59507 Alpha virt. eigenvalues -- 0.60491 0.61073 0.61583 0.62053 0.62775 Alpha virt. eigenvalues -- 0.65205 0.65299 0.69135 0.70476 0.72692 Alpha virt. eigenvalues -- 0.74230 0.77428 0.79158 0.80437 0.81554 Alpha virt. eigenvalues -- 0.81815 0.82809 0.83203 0.85276 0.86837 Alpha virt. eigenvalues -- 0.88245 0.89490 0.90456 0.90951 0.92393 Alpha virt. eigenvalues -- 0.93931 0.95465 0.98277 1.00441 1.04837 Alpha virt. eigenvalues -- 1.05709 1.07552 1.12189 1.15437 1.16116 Alpha virt. eigenvalues -- 1.18541 1.22075 1.23967 1.30626 1.31518 Alpha virt. eigenvalues -- 1.35192 1.37127 1.40103 1.40670 1.41796 Alpha virt. eigenvalues -- 1.43475 1.45783 1.51660 1.56231 1.59804 Alpha virt. eigenvalues -- 1.62283 1.67737 1.69204 1.71518 1.76854 Alpha virt. eigenvalues -- 1.77525 1.78777 1.79155 1.83063 1.83908 Alpha virt. eigenvalues -- 1.85373 1.87490 1.88400 1.89331 1.91507 Alpha virt. eigenvalues -- 1.95445 1.98275 1.98593 2.00177 2.02982 Alpha virt. eigenvalues -- 2.03287 2.06620 2.08180 2.09816 2.10736 Alpha virt. eigenvalues -- 2.13489 2.14127 2.18931 2.20817 2.23251 Alpha virt. eigenvalues -- 2.25578 2.28895 2.29284 2.31907 2.34024 Alpha virt. eigenvalues -- 2.35240 2.38440 2.40539 2.41950 2.42249 Alpha virt. eigenvalues -- 2.44030 2.46463 2.47480 2.47935 2.52790 Alpha virt. eigenvalues -- 2.53823 2.56179 2.56739 2.59547 2.60975 Alpha virt. eigenvalues -- 2.62464 2.63100 2.65324 2.68253 2.69676 Alpha virt. eigenvalues -- 2.74134 2.74402 2.76146 2.81934 2.83524 Alpha virt. eigenvalues -- 2.85368 2.87716 2.91048 2.93568 2.96972 Alpha virt. eigenvalues -- 3.01703 3.05094 3.08059 3.20914 3.23958 Alpha virt. eigenvalues -- 3.26371 3.27705 3.31512 3.33561 3.35145 Alpha virt. eigenvalues -- 3.44531 3.47785 3.49299 3.55187 3.84312 Alpha virt. eigenvalues -- 3.85445 4.12789 4.15701 4.16756 4.32212 Alpha virt. eigenvalues -- 4.41219 4.42157 4.54264 4.57780 4.68936 Alpha virt. eigenvalues -- 4.85971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848373 0.537337 -0.030191 -0.042266 -0.026825 0.508134 2 C 0.537337 4.853459 0.503789 -0.019591 -0.038981 -0.029585 3 C -0.030191 0.503789 4.980160 0.498147 -0.037025 -0.059822 4 C -0.042266 -0.019591 0.498147 4.787160 0.530683 -0.019568 5 C -0.026825 -0.038981 -0.037025 0.530683 4.812204 0.515661 6 C 0.508134 -0.029585 -0.059822 -0.019568 0.515661 4.952981 7 C -0.000163 0.006869 -0.068884 0.359480 -0.039397 0.008879 8 C 0.000014 -0.000242 0.004953 -0.012081 -0.022616 0.000341 9 C -0.000200 0.000019 0.000154 -0.010759 -0.033631 0.002509 10 C 0.007172 -0.000307 0.009471 -0.053264 0.341800 -0.061021 11 O -0.000005 0.000043 -0.002140 -0.043558 0.003817 -0.000007 12 H 0.368769 -0.040215 0.004356 0.000944 0.003652 -0.036392 13 H -0.039649 0.368876 -0.035905 0.003341 0.001019 0.004172 14 H 0.004450 -0.041389 0.368366 -0.041411 0.004612 0.000629 15 H -0.043756 0.004581 0.000581 0.005200 -0.039314 0.367226 16 H -0.000001 0.000045 -0.007641 -0.043962 0.004830 -0.000156 17 H 0.000000 0.000002 -0.000158 -0.000035 0.000991 0.000002 18 H 0.000002 0.000000 0.000003 0.000098 0.004479 -0.000132 19 H -0.000006 -0.000010 -0.000039 0.001761 -0.002459 0.000263 20 H -0.000240 0.000048 -0.000140 -0.003235 -0.032127 -0.001574 21 H 0.000165 0.000003 -0.000134 0.004346 -0.034672 -0.004849 7 8 9 10 11 12 1 C -0.000163 0.000014 -0.000200 0.007172 -0.000005 0.368769 2 C 0.006869 -0.000242 0.000019 -0.000307 0.000043 -0.040215 3 C -0.068884 0.004953 0.000154 0.009471 -0.002140 0.004356 4 C 0.359480 -0.012081 -0.010759 -0.053264 -0.043558 0.000944 5 C -0.039397 -0.022616 -0.033631 0.341800 0.003817 0.003652 6 C 0.008879 0.000341 0.002509 -0.061021 -0.000007 -0.036392 7 C 4.964287 0.302141 -0.036931 -0.027077 0.141598 0.000007 8 C 0.302141 4.857664 0.372924 -0.031449 0.135263 0.000000 9 C -0.036931 0.372924 4.957524 0.355918 -0.029636 0.000002 10 C -0.027077 -0.031449 0.355918 5.036476 -0.001477 -0.000162 11 O 0.141598 0.135263 -0.029636 -0.001477 8.336575 0.000000 12 H 0.000007 0.000000 0.000002 -0.000162 0.000000 0.611716 13 H -0.000176 0.000002 0.000000 0.000008 0.000001 -0.005504 14 H -0.007570 0.000110 0.000002 -0.000170 0.000273 -0.000187 15 H -0.000172 0.000001 0.000155 -0.009650 0.000002 -0.005684 16 H 0.378804 -0.030613 0.002258 -0.000433 -0.029062 0.000000 17 H -0.019904 0.376282 -0.048026 0.002146 -0.026484 0.000000 18 H 0.003039 -0.029499 0.359794 -0.029190 0.002464 0.000000 19 H 0.000151 -0.033783 0.372341 -0.033468 -0.000993 0.000000 20 H 0.001043 -0.003556 -0.038357 0.374770 -0.000116 0.000003 21 H 0.000579 0.004327 -0.029264 0.372762 -0.000149 -0.000008 13 14 15 16 17 18 1 C -0.039649 0.004450 -0.043756 -0.000001 0.000000 0.000002 2 C 0.368876 -0.041389 0.004581 0.000045 0.000002 0.000000 3 C -0.035905 0.368366 0.000581 -0.007641 -0.000158 0.000003 4 C 0.003341 -0.041411 0.005200 -0.043962 -0.000035 0.000098 5 C 0.001019 0.004612 -0.039314 0.004830 0.000991 0.004479 6 C 0.004172 0.000629 0.367226 -0.000156 0.000002 -0.000132 7 C -0.000176 -0.007570 -0.000172 0.378804 -0.019904 0.003039 8 C 0.000002 0.000110 0.000001 -0.030613 0.376282 -0.029499 9 C 0.000000 0.000002 0.000155 0.002258 -0.048026 0.359794 10 C 0.000008 -0.000170 -0.009650 -0.000433 0.002146 -0.029190 11 O 0.000001 0.000273 0.000002 -0.029062 -0.026484 0.002464 12 H -0.005504 -0.000187 -0.005684 0.000000 0.000000 0.000000 13 H 0.610499 -0.005336 -0.000184 0.000000 0.000000 0.000000 14 H -0.005336 0.615213 0.000019 0.003628 0.000000 0.000000 15 H -0.000184 0.000019 0.622262 0.000003 0.000000 -0.000005 16 H 0.000000 0.003628 0.000003 0.610056 -0.001356 0.000030 17 H 0.000000 0.000000 0.000000 -0.001356 0.606497 -0.004657 18 H 0.000000 0.000000 -0.000005 0.000030 -0.004657 0.622234 19 H 0.000000 0.000001 -0.000014 -0.000113 0.003813 -0.029385 20 H 0.000000 0.000002 0.000408 -0.000042 0.000377 -0.005297 21 H 0.000000 0.000003 0.005359 -0.000004 -0.000175 -0.001567 19 20 21 1 C -0.000006 -0.000240 0.000165 2 C -0.000010 0.000048 0.000003 3 C -0.000039 -0.000140 -0.000134 4 C 0.001761 -0.003235 0.004346 5 C -0.002459 -0.032127 -0.034672 6 C 0.000263 -0.001574 -0.004849 7 C 0.000151 0.001043 0.000579 8 C -0.033783 -0.003556 0.004327 9 C 0.372341 -0.038357 -0.029264 10 C -0.033468 0.374770 0.372762 11 O -0.000993 -0.000116 -0.000149 12 H 0.000000 0.000003 -0.000008 13 H 0.000000 0.000000 0.000000 14 H 0.000001 0.000002 0.000003 15 H -0.000014 0.000408 0.005359 16 H -0.000113 -0.000042 -0.000004 17 H 0.003813 0.000377 -0.000175 18 H -0.029385 -0.005297 -0.001567 19 H 0.599081 0.005683 -0.006128 20 H 0.005683 0.610976 -0.034279 21 H -0.006128 -0.034279 0.611499 Mulliken charges: 1 1 C -0.091116 2 C -0.104751 3 C -0.127901 4 C 0.098569 5 C 0.083299 6 C -0.147690 7 C 0.033397 8 C 0.109819 9 C -0.196795 10 C -0.252855 11 O -0.486409 12 H 0.098704 13 H 0.098836 14 H 0.098757 15 H 0.092982 16 H 0.113730 17 H 0.110686 18 H 0.107590 19 H 0.123305 20 H 0.125654 21 H 0.112187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007588 2 C -0.005915 3 C -0.029143 4 C 0.098569 5 C 0.083299 6 C -0.054708 7 C 0.147127 8 C 0.220505 9 C 0.034100 10 C -0.015014 11 O -0.486409 Electronic spatial extent (au): = 1585.6754 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3829 Y= 1.6870 Z= -1.8614 Tot= 2.5411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5983 YY= -59.8156 ZZ= -66.6349 XY= 4.0382 XZ= -4.6524 YZ= 3.5037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0846 YY= 1.8674 ZZ= -4.9520 XY= 4.0382 XZ= -4.6524 YZ= 3.5037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3837 YYY= -1.3166 ZZZ= 0.8394 XYY= -6.2427 XXY= 6.2787 XXZ= -3.9612 XZZ= 7.5799 YZZ= 0.4518 YYZ= -4.1597 XYZ= 4.7079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.7212 YYYY= -589.9619 ZZZZ= -125.6457 XXXY= 10.0143 XXXZ= -29.1887 YYYX= 2.5437 YYYZ= 9.3100 ZZZX= 3.6657 ZZZY= -1.8072 XXYY= -323.8473 XXZZ= -264.1481 YYZZ= -127.4582 XXYZ= 11.5174 YYXZ= -9.5163 ZZXY= -0.4745 N-N= 5.820297596542D+02 E-N=-2.237606837034D+03 KE= 4.579236616849D+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 -0.000002341 0.000015850 0.000017297 2 6 -0.000018106 -0.000001610 -0.000020894 3 6 0.000006974 -0.000032714 0.000002470 4 6 -0.000019619 -0.000001875 -0.000041548 5 6 -0.000000352 -0.000027950 0.000009903 6 6 0.000026969 0.000039437 -0.000001380 7 6 -0.000016080 -0.000022343 0.000018447 8 6 -0.000084241 0.000097102 0.000045579 9 6 0.000031251 -0.000019650 -0.000017803 10 6 0.000042361 0.000034500 -0.000011142 11 8 0.000035861 -0.000053814 -0.000022180 12 1 -0.000002758 -0.000000621 0.000001075 13 1 0.000002278 0.000008257 -0.000001795 14 1 0.000002749 0.000006884 0.000004300 15 1 -0.000024823 -0.000000996 -0.000000238 16 1 0.000008151 -0.000004954 -0.000000447 17 1 0.000011304 -0.000005598 0.000001868 18 1 0.000002543 -0.000012149 0.000003321 19 1 0.000012513 -0.000020729 0.000002532 20 1 -0.000007879 -0.000008130 0.000004701 21 1 -0.000006756 0.000011103 0.000005935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097102 RMS 0.000024891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055239 RMS 0.000013865 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00574 0.01094 0.01298 0.01611 0.01960 Eigenvalues --- 0.02119 0.02121 0.02128 0.02135 0.02138 Eigenvalues --- 0.02146 0.02331 0.02760 0.03664 0.03998 Eigenvalues --- 0.05126 0.05797 0.08052 0.08186 0.09434 Eigenvalues --- 0.11660 0.13931 0.14805 0.15557 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17206 0.20201 Eigenvalues --- 0.22000 0.22616 0.22902 0.24592 0.27030 Eigenvalues --- 0.27528 0.29289 0.29591 0.31071 0.32642 Eigenvalues --- 0.33772 0.34220 0.34273 0.34320 0.34753 Eigenvalues --- 0.34768 0.35151 0.35153 0.35261 0.35302 Eigenvalues --- 0.37872 0.39964 0.41841 0.44679 0.45942 Eigenvalues --- 0.46072 0.46319 RFO step: Lambda=-2.89213575D-07 EMin= 5.73718307D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062715 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 0.00002 0.00000 0.00005 0.00005 2.63911 R2 2.63904 -0.00002 0.00000 -0.00004 -0.00004 2.63900 R3 2.05254 0.00000 0.00000 -0.00001 -0.00001 2.05253 R4 2.63624 0.00001 0.00000 0.00003 0.00003 2.63627 R5 2.05187 0.00000 0.00000 -0.00001 -0.00001 2.05186 R6 2.64331 0.00001 0.00000 0.00002 0.00002 2.64334 R7 2.05427 -0.00001 0.00000 -0.00002 -0.00002 2.05425 R8 2.66123 0.00001 0.00000 0.00004 0.00004 2.66127 R9 2.81982 0.00002 0.00000 0.00008 0.00008 2.81990 R10 2.64305 -0.00001 0.00000 -0.00002 -0.00002 2.64303 R11 2.86387 -0.00003 0.00000 -0.00010 -0.00010 2.86377 R12 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R13 2.78241 0.00003 0.00000 0.00010 0.00010 2.78252 R14 2.74612 -0.00001 0.00000 -0.00009 -0.00009 2.74604 R15 2.06077 0.00000 0.00000 0.00001 0.00001 2.06078 R16 2.88063 -0.00001 0.00000 -0.00007 -0.00007 2.88056 R17 2.72253 0.00005 0.00000 0.00018 0.00018 2.72271 R18 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06051 R19 2.90774 0.00000 0.00000 -0.00002 -0.00002 2.90772 R20 2.06793 -0.00001 0.00000 -0.00002 -0.00002 2.06790 R21 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06960 R22 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R23 2.06872 0.00001 0.00000 0.00002 0.00002 2.06874 A1 2.09519 0.00000 0.00000 -0.00001 -0.00001 2.09519 A2 2.09672 0.00000 0.00000 0.00000 0.00000 2.09672 A3 2.09126 0.00000 0.00000 0.00001 0.00001 2.09127 A4 2.08552 0.00002 0.00000 0.00011 0.00011 2.08563 A5 2.10053 -0.00002 0.00000 -0.00010 -0.00010 2.10043 A6 2.09714 0.00000 0.00000 -0.00001 -0.00001 2.09713 A7 2.10535 -0.00002 0.00000 -0.00008 -0.00008 2.10527 A8 2.09655 0.00001 0.00000 0.00004 0.00004 2.09659 A9 2.08128 0.00001 0.00000 0.00004 0.00004 2.08132 A10 2.09608 -0.00002 0.00000 -0.00008 -0.00008 2.09600 A11 2.09938 0.00001 0.00000 0.00009 0.00009 2.09946 A12 2.08770 0.00001 0.00000 -0.00001 -0.00001 2.08769 A13 2.07262 0.00004 0.00000 0.00017 0.00017 2.07279 A14 2.09033 0.00002 0.00000 -0.00002 -0.00002 2.09031 A15 2.11945 -0.00006 0.00000 -0.00015 -0.00015 2.11930 A16 2.11154 -0.00002 0.00000 -0.00011 -0.00011 2.11143 A17 2.08993 0.00003 0.00000 0.00021 0.00021 2.09014 A18 2.08171 -0.00001 0.00000 -0.00009 -0.00009 2.08161 A19 2.08245 -0.00003 0.00000 -0.00016 -0.00016 2.08229 A20 2.03101 -0.00001 0.00000 -0.00003 -0.00003 2.03099 A21 2.02750 0.00000 0.00000 0.00001 0.00001 2.02751 A22 2.08546 0.00002 0.00000 0.00018 0.00018 2.08563 A23 1.97987 -0.00001 0.00000 -0.00008 -0.00008 1.97979 A24 2.07338 -0.00001 0.00000 -0.00024 -0.00024 2.07314 A25 2.06492 0.00000 0.00000 0.00007 0.00007 2.06499 A26 2.02217 0.00001 0.00000 -0.00003 -0.00003 2.02214 A27 2.04407 0.00001 0.00000 0.00016 0.00016 2.04424 A28 1.98802 0.00000 0.00000 0.00000 0.00000 1.98802 A29 1.94764 0.00003 0.00000 -0.00006 -0.00006 1.94758 A30 1.92277 -0.00002 0.00000 -0.00008 -0.00008 1.92270 A31 1.88128 -0.00001 0.00000 -0.00007 -0.00007 1.88120 A32 1.91827 -0.00001 0.00000 0.00001 0.00001 1.91828 A33 1.91758 0.00000 0.00000 0.00005 0.00005 1.91764 A34 1.87453 0.00001 0.00000 0.00015 0.00015 1.87468 A35 1.97153 -0.00003 0.00000 -0.00033 -0.00033 1.97120 A36 1.89219 0.00002 0.00000 0.00004 0.00004 1.89224 A37 1.92137 0.00001 0.00000 0.00018 0.00018 1.92155 A38 1.89845 0.00000 0.00000 -0.00005 -0.00006 1.89840 A39 1.92257 0.00001 0.00000 0.00012 0.00012 1.92269 A40 1.85355 0.00000 0.00000 0.00005 0.00005 1.85360 D1 0.00609 -0.00001 0.00000 -0.00047 -0.00047 0.00562 D2 -3.13708 0.00000 0.00000 -0.00009 -0.00009 -3.13717 D3 -3.13768 0.00000 0.00000 -0.00024 -0.00024 -3.13792 D4 0.00233 0.00000 0.00000 0.00014 0.00014 0.00247 D5 -0.00385 0.00000 0.00000 0.00018 0.00018 -0.00367 D6 3.13330 0.00001 0.00000 0.00032 0.00032 3.13361 D7 3.13991 0.00000 0.00000 -0.00005 -0.00005 3.13987 D8 -0.00612 0.00000 0.00000 0.00009 0.00009 -0.00603 D9 0.00084 0.00001 0.00000 0.00041 0.00041 0.00125 D10 3.14044 0.00001 0.00000 0.00048 0.00048 3.14092 D11 -3.13917 0.00000 0.00000 0.00003 0.00003 -3.13914 D12 0.00043 0.00000 0.00000 0.00010 0.00010 0.00053 D13 -0.01006 0.00000 0.00000 -0.00006 -0.00006 -0.01011 D14 3.12239 0.00000 0.00000 0.00046 0.00046 3.12286 D15 3.13351 0.00000 0.00000 -0.00013 -0.00013 3.13338 D16 -0.01722 0.00000 0.00000 0.00039 0.00039 -0.01683 D17 0.01214 0.00000 0.00000 -0.00023 -0.00023 0.01191 D18 -3.08724 0.00000 0.00000 -0.00037 -0.00037 -3.08762 D19 -3.12037 -0.00001 0.00000 -0.00074 -0.00074 -3.12112 D20 0.06343 -0.00001 0.00000 -0.00089 -0.00089 0.06254 D21 -2.86511 0.00000 0.00000 0.00043 0.00043 -2.86469 D22 -1.68512 0.00001 0.00000 0.00045 0.00045 -1.68467 D23 0.71610 0.00000 0.00000 0.00031 0.00031 0.71640 D24 0.26738 0.00001 0.00000 0.00094 0.00094 0.26832 D25 1.44737 0.00002 0.00000 0.00097 0.00097 1.44834 D26 -2.43460 0.00000 0.00000 0.00082 0.00082 -2.43377 D27 -0.00526 0.00000 0.00000 0.00016 0.00016 -0.00510 D28 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D29 3.09339 0.00000 0.00000 0.00032 0.00032 3.09370 D30 -0.04378 0.00000 0.00000 0.00018 0.00018 -0.04360 D31 -0.63116 0.00001 0.00000 -0.00002 -0.00002 -0.63118 D32 1.47415 0.00000 0.00000 -0.00027 -0.00027 1.47388 D33 -2.78836 0.00001 0.00000 -0.00008 -0.00008 -2.78844 D34 2.55380 0.00001 0.00000 -0.00018 -0.00018 2.55362 D35 -1.62407 -0.00001 0.00000 -0.00042 -0.00042 -1.62449 D36 0.39660 0.00000 0.00000 -0.00024 -0.00024 0.39637 D37 0.00061 0.00000 0.00000 0.00003 0.00003 0.00064 D38 -2.66075 -0.00001 0.00000 0.00000 0.00000 -2.66075 D39 2.68792 0.00000 0.00000 0.00011 0.00011 2.68803 D40 0.02656 -0.00001 0.00000 0.00008 0.00008 0.02663 D41 -0.55145 -0.00002 0.00000 -0.00100 -0.00100 -0.55245 D42 -2.68733 -0.00002 0.00000 -0.00092 -0.00092 -2.68825 D43 1.55553 -0.00001 0.00000 -0.00101 -0.00101 1.55452 D44 -1.74243 0.00000 0.00000 -0.00080 -0.00080 -1.74323 D45 2.40488 0.00001 0.00000 -0.00072 -0.00072 2.40416 D46 0.36456 0.00001 0.00000 -0.00082 -0.00082 0.36374 D47 2.11558 -0.00001 0.00000 -0.00099 -0.00099 2.11459 D48 -0.02030 -0.00001 0.00000 -0.00090 -0.00090 -0.02121 D49 -2.06062 0.00000 0.00000 -0.00100 -0.00100 -2.06163 D50 0.84719 0.00001 0.00000 0.00102 0.00102 0.84821 D51 -1.25455 0.00001 0.00000 0.00121 0.00121 -1.25334 D52 3.00373 0.00001 0.00000 0.00111 0.00111 3.00484 D53 2.98566 0.00000 0.00000 0.00089 0.00089 2.98654 D54 0.88391 0.00000 0.00000 0.00108 0.00108 0.88499 D55 -1.14099 0.00000 0.00000 0.00098 0.00098 -1.14001 D56 -1.23844 0.00001 0.00000 0.00111 0.00111 -1.23733 D57 2.94300 0.00001 0.00000 0.00130 0.00130 2.94430 D58 0.91809 0.00001 0.00000 0.00120 0.00120 0.91930 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002891 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-1.445703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781161 0.485655 -0.200929 2 6 0 2.621654 -0.896015 -0.074760 3 6 0 1.348834 -1.423382 0.144310 4 6 0 0.235183 -0.582034 0.236704 5 6 0 0.392340 0.812647 0.120812 6 6 0 1.672903 1.329459 -0.101070 7 6 0 -1.126151 -1.155757 0.447297 8 6 0 -2.309112 -0.316336 0.194180 9 6 0 -2.103560 1.118386 -0.277940 10 6 0 -0.807940 1.721814 0.292003 11 8 0 -1.937686 -1.345657 -0.743068 12 1 0 3.766958 0.907087 -0.375066 13 1 0 3.480556 -1.556287 -0.147482 14 1 0 1.212875 -2.497342 0.243433 15 1 0 1.803531 2.404776 -0.192585 16 1 0 -1.195566 -1.981831 1.155827 17 1 0 -3.223876 -0.531505 0.747201 18 1 0 -2.960015 1.736203 0.008856 19 1 0 -2.059208 1.107371 -1.372171 20 1 0 -0.948863 1.912518 1.365320 21 1 0 -0.610954 2.695489 -0.167985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396558 0.000000 3 C 2.411467 1.395054 0.000000 4 C 2.795261 2.427104 1.398793 0.000000 5 C 2.432469 2.815602 2.432130 1.408284 0.000000 6 C 1.396500 2.419413 2.782690 2.415561 1.398630 7 C 4.287368 3.792895 2.507784 1.492227 2.507394 8 C 5.168189 4.972003 3.822121 2.558485 2.928793 9 C 4.926132 5.140695 4.307889 2.937007 2.545976 10 C 3.827886 4.330088 3.816510 2.529601 1.515442 11 O 5.090691 4.629945 3.405098 2.502885 3.291441 12 H 1.086152 2.157101 3.398259 3.881389 3.412164 13 H 2.159060 1.085800 2.155701 3.410163 3.901398 14 H 3.399302 2.156421 1.087061 2.150426 3.412380 15 H 2.153800 3.402710 3.869760 3.400741 2.150477 16 H 4.872743 4.155058 2.794459 2.202558 3.376656 17 H 6.163930 5.914280 4.697723 3.496892 3.908469 18 H 5.879539 6.171758 5.344858 3.954166 3.479048 19 H 5.018716 5.254265 4.507680 3.272125 2.885472 20 H 4.289772 4.765530 4.230662 2.983040 2.134793 21 H 4.048567 4.832944 4.572023 3.409087 2.152928 6 7 8 9 10 6 C 0.000000 7 C 3.783082 0.000000 8 C 4.318826 1.472444 0.000000 9 C 3.786490 2.579346 1.524329 0.000000 10 C 2.542249 2.899274 2.533208 1.538698 0.000000 11 O 4.539246 1.453141 1.440796 2.513040 3.428859 12 H 2.153727 5.373466 6.224101 5.875122 4.694513 13 H 3.405480 4.662182 5.930807 6.193000 5.415745 14 H 3.869718 2.704155 4.142898 4.933970 4.678390 15 H 1.087081 4.655092 4.946501 4.114297 2.742452 16 H 4.557690 1.090518 2.222301 3.534330 3.822752 17 H 5.306712 2.209091 1.090377 2.242357 3.334876 18 H 4.652037 3.452350 2.161235 1.094288 2.170670 19 H 3.948883 3.050050 2.131396 1.095184 2.170872 20 H 3.060051 3.207571 2.861754 2.159693 1.099198 21 H 2.662051 3.933967 3.476491 2.174215 1.094730 11 12 13 14 15 11 O 0.000000 12 H 6.144367 0.000000 13 H 5.454946 2.490389 0.000000 14 H 3.496512 4.300701 2.486117 0.000000 15 H 5.325925 2.476170 4.301682 4.956789 0.000000 16 H 2.135711 5.942737 4.872968 2.626557 5.482255 17 H 2.130266 7.225012 6.841056 4.878838 5.897437 18 H 3.332928 6.788741 7.235046 5.949029 4.814451 19 H 2.535327 5.914267 6.267689 5.129392 4.242103 20 H 4.004844 5.126285 5.825885 5.037719 3.200789 21 H 4.292062 4.733643 5.900718 5.519159 2.432048 16 17 18 19 20 16 H 0.000000 17 H 2.526750 0.000000 18 H 4.272306 2.399432 0.000000 19 H 4.084093 2.921319 1.764687 0.000000 20 H 3.907775 3.395734 2.432245 3.061860 0.000000 21 H 4.896077 4.251872 2.543539 2.463660 1.754494 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781296 0.485216 0.200986 2 6 0 -2.621557 -0.896428 0.074817 3 6 0 -1.348649 -1.423580 -0.144253 4 6 0 -0.235139 -0.582046 -0.236647 5 6 0 -0.392530 0.812608 -0.120755 6 6 0 -1.673179 1.329206 0.101127 7 6 0 1.126292 -1.155541 -0.447240 8 6 0 2.309112 -0.315921 -0.194123 9 6 0 2.103318 1.118767 0.277997 10 6 0 0.807597 1.721977 -0.291946 11 8 0 1.937858 -1.345304 0.743125 12 1 0 -3.767164 0.906483 0.375123 13 1 0 -3.480349 -1.556844 0.147539 14 1 0 -1.212509 -2.497518 -0.243376 15 1 0 -1.803988 2.404501 0.192642 16 1 0 1.195845 -1.981603 -1.155770 17 1 0 3.223912 -0.530936 -0.747144 18 1 0 2.959670 1.736727 -0.008799 19 1 0 2.058969 1.107744 1.372228 20 1 0 0.948488 1.912705 -1.365263 21 1 0 0.610448 2.695619 0.168042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2694677 0.9861164 0.7296666 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0492359005 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 582.0333752799 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= 21. 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= 215 RedAO= T EigKep= 4.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000033 -0.000082 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=275853222. 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= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1626 49. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1638 1475. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309953988 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 -0.000001861 0.000000196 -0.000008644 2 6 -0.000007004 0.000003577 0.000009714 3 6 0.000007560 0.000002311 -0.000008589 4 6 -0.000000221 0.000009611 -0.000000004 5 6 -0.000001354 -0.000016583 0.000008174 6 6 0.000015964 0.000004555 -0.000007394 7 6 -0.000012147 -0.000012951 -0.000016158 8 6 -0.000017610 0.000026531 0.000030200 9 6 -0.000003924 0.000000885 -0.000009247 10 6 0.000006511 0.000006743 0.000006381 11 8 0.000004861 -0.000022968 -0.000014256 12 1 0.000002313 -0.000002979 0.000000809 13 1 0.000003119 0.000002447 -0.000003040 14 1 0.000002857 0.000001765 -0.000001708 15 1 -0.000007757 -0.000001099 0.000002592 16 1 0.000006659 0.000008100 0.000010128 17 1 0.000010536 -0.000003545 0.000003333 18 1 -0.000006138 -0.000001518 -0.000008029 19 1 0.000011306 -0.000003703 0.000003243 20 1 -0.000009430 0.000001954 0.000000719 21 1 -0.000004238 -0.000003330 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030200 RMS 0.000009323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020583 RMS 0.000004374 Search for a local minimum. Step number 2 out of a maximum of 126 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 DE= -1.78D-07 DEPred=-1.45D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00330 0.01006 0.01292 0.01602 0.01985 Eigenvalues --- 0.02118 0.02121 0.02127 0.02134 0.02145 Eigenvalues --- 0.02223 0.02342 0.02987 0.03700 0.03974 Eigenvalues --- 0.05126 0.05816 0.08109 0.08180 0.09381 Eigenvalues --- 0.11665 0.13792 0.14809 0.15463 0.15868 Eigenvalues --- 0.16000 0.16000 0.16062 0.17174 0.20526 Eigenvalues --- 0.21987 0.22879 0.23170 0.24866 0.26909 Eigenvalues --- 0.27651 0.29263 0.30063 0.31264 0.32579 Eigenvalues --- 0.33767 0.34219 0.34296 0.34398 0.34749 Eigenvalues --- 0.34764 0.35143 0.35155 0.35265 0.35314 Eigenvalues --- 0.37608 0.39982 0.42124 0.45274 0.45932 Eigenvalues --- 0.46107 0.46359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.28969602D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55412 -0.55412 Iteration 1 RMS(Cart)= 0.00075892 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63911 -0.00001 0.00003 -0.00003 0.00000 2.63911 R2 2.63900 0.00000 -0.00002 0.00001 -0.00001 2.63899 R3 2.05253 0.00000 -0.00001 0.00000 0.00000 2.05253 R4 2.63627 0.00000 0.00002 -0.00002 0.00000 2.63627 R5 2.05186 0.00000 0.00000 0.00001 0.00000 2.05187 R6 2.64334 0.00000 0.00001 0.00001 0.00002 2.64336 R7 2.05425 0.00000 -0.00001 0.00000 -0.00001 2.05424 R8 2.66127 -0.00001 0.00002 -0.00003 -0.00001 2.66126 R9 2.81990 0.00001 0.00005 0.00004 0.00008 2.81998 R10 2.64303 0.00001 -0.00001 0.00004 0.00003 2.64305 R11 2.86377 0.00001 -0.00006 0.00006 0.00000 2.86377 R12 2.05429 0.00000 -0.00001 -0.00001 -0.00002 2.05427 R13 2.78252 0.00001 0.00006 -0.00001 0.00004 2.78256 R14 2.74604 0.00000 -0.00005 0.00000 -0.00005 2.74599 R15 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R16 2.88056 0.00000 -0.00004 0.00001 -0.00002 2.88054 R17 2.72271 0.00002 0.00010 0.00008 0.00018 2.72289 R18 2.06051 -0.00001 -0.00001 -0.00003 -0.00004 2.06048 R19 2.90772 0.00000 -0.00001 0.00000 -0.00001 2.90770 R20 2.06790 0.00000 -0.00001 0.00001 0.00000 2.06791 R21 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06958 R22 2.07718 0.00000 0.00001 0.00001 0.00002 2.07720 R23 2.06874 0.00000 0.00001 -0.00002 -0.00001 2.06873 A1 2.09519 0.00000 0.00000 -0.00002 -0.00002 2.09517 A2 2.09672 0.00000 0.00000 -0.00004 -0.00004 2.09668 A3 2.09127 0.00001 0.00001 0.00006 0.00006 2.09134 A4 2.08563 0.00000 0.00006 0.00000 0.00006 2.08569 A5 2.10043 0.00000 -0.00005 -0.00002 -0.00007 2.10036 A6 2.09713 0.00000 -0.00001 0.00002 0.00001 2.09714 A7 2.10527 0.00000 -0.00005 0.00003 -0.00002 2.10525 A8 2.09659 0.00000 0.00002 -0.00003 -0.00001 2.09658 A9 2.08132 0.00000 0.00002 0.00000 0.00003 2.08135 A10 2.09600 0.00000 -0.00004 -0.00002 -0.00006 2.09594 A11 2.09946 0.00000 0.00005 0.00003 0.00008 2.09955 A12 2.08769 0.00000 -0.00001 -0.00001 -0.00002 2.08767 A13 2.07279 0.00000 0.00010 -0.00001 0.00009 2.07288 A14 2.09031 0.00000 -0.00001 -0.00004 -0.00005 2.09026 A15 2.11930 0.00000 -0.00008 0.00007 -0.00002 2.11928 A16 2.11143 0.00000 -0.00006 0.00001 -0.00005 2.11138 A17 2.09014 0.00001 0.00011 0.00003 0.00014 2.09028 A18 2.08161 -0.00001 -0.00005 -0.00004 -0.00009 2.08152 A19 2.08229 0.00000 -0.00009 -0.00007 -0.00016 2.08214 A20 2.03099 0.00000 -0.00001 0.00014 0.00013 2.03111 A21 2.02751 0.00000 0.00001 -0.00005 -0.00005 2.02747 A22 2.08563 0.00000 0.00010 -0.00005 0.00005 2.08568 A23 1.97979 0.00000 -0.00004 0.00014 0.00009 1.97989 A24 2.07314 0.00000 -0.00013 -0.00008 -0.00021 2.07293 A25 2.06499 0.00000 0.00004 -0.00003 0.00001 2.06500 A26 2.02214 0.00000 -0.00001 -0.00001 -0.00002 2.02212 A27 2.04424 0.00000 0.00009 0.00007 0.00016 2.04440 A28 1.98802 0.00000 0.00000 0.00001 0.00001 1.98803 A29 1.94758 0.00000 -0.00003 -0.00017 -0.00020 1.94738 A30 1.92270 0.00000 -0.00004 0.00010 0.00006 1.92275 A31 1.88120 0.00000 -0.00004 0.00002 -0.00002 1.88119 A32 1.91828 0.00000 0.00001 0.00014 0.00015 1.91842 A33 1.91764 0.00000 0.00003 -0.00010 -0.00007 1.91757 A34 1.87468 0.00000 0.00008 0.00002 0.00010 1.87478 A35 1.97120 0.00000 -0.00018 -0.00015 -0.00033 1.97087 A36 1.89224 0.00001 0.00002 0.00020 0.00022 1.89246 A37 1.92155 0.00000 0.00010 -0.00002 0.00009 1.92164 A38 1.89840 -0.00001 -0.00003 0.00001 -0.00002 1.89837 A39 1.92269 0.00000 0.00007 -0.00004 0.00003 1.92272 A40 1.85360 0.00000 0.00003 0.00002 0.00005 1.85365 D1 0.00562 0.00000 -0.00026 0.00019 -0.00007 0.00555 D2 -3.13717 0.00000 -0.00005 -0.00005 -0.00010 -3.13727 D3 -3.13792 0.00000 -0.00013 0.00006 -0.00008 -3.13800 D4 0.00247 0.00000 0.00008 -0.00018 -0.00010 0.00237 D5 -0.00367 0.00000 0.00010 -0.00007 0.00003 -0.00364 D6 3.13361 0.00000 0.00018 -0.00009 0.00008 3.13370 D7 3.13987 0.00000 -0.00003 0.00006 0.00004 3.13991 D8 -0.00603 0.00000 0.00005 0.00004 0.00009 -0.00594 D9 0.00125 0.00000 0.00023 -0.00020 0.00003 0.00128 D10 3.14092 0.00000 0.00027 -0.00019 0.00007 3.14100 D11 -3.13914 0.00000 0.00002 0.00004 0.00005 -3.13909 D12 0.00053 0.00000 0.00006 0.00004 0.00010 0.00063 D13 -0.01011 0.00000 -0.00003 0.00009 0.00005 -0.01006 D14 3.12286 0.00000 0.00026 0.00014 0.00039 3.12325 D15 3.13338 0.00000 -0.00007 0.00008 0.00001 3.13339 D16 -0.01683 0.00000 0.00022 0.00013 0.00035 -0.01649 D17 0.01191 0.00000 -0.00013 0.00003 -0.00009 0.01182 D18 -3.08762 0.00000 -0.00021 -0.00037 -0.00057 -3.08819 D19 -3.12112 0.00000 -0.00041 -0.00002 -0.00043 -3.12155 D20 0.06254 0.00000 -0.00049 -0.00042 -0.00091 0.06163 D21 -2.86469 0.00000 0.00024 0.00035 0.00058 -2.86411 D22 -1.68467 0.00001 0.00025 0.00042 0.00067 -1.68400 D23 0.71640 0.00001 0.00017 0.00076 0.00093 0.71733 D24 0.26832 0.00000 0.00052 0.00040 0.00092 0.26924 D25 1.44834 0.00001 0.00054 0.00048 0.00101 1.44935 D26 -2.43377 0.00001 0.00046 0.00082 0.00127 -2.43250 D27 -0.00510 0.00000 0.00009 -0.00004 0.00005 -0.00505 D28 3.14078 0.00000 0.00002 -0.00002 0.00000 3.14078 D29 3.09370 0.00000 0.00018 0.00036 0.00054 3.09424 D30 -0.04360 0.00000 0.00010 0.00039 0.00049 -0.04311 D31 -0.63118 0.00000 -0.00001 -0.00012 -0.00013 -0.63131 D32 1.47388 0.00000 -0.00015 -0.00007 -0.00022 1.47367 D33 -2.78844 0.00000 -0.00005 0.00005 0.00001 -2.78843 D34 2.55362 0.00000 -0.00010 -0.00053 -0.00063 2.55300 D35 -1.62449 0.00000 -0.00024 -0.00048 -0.00072 -1.62521 D36 0.39637 0.00000 -0.00013 -0.00036 -0.00049 0.39587 D37 0.00064 0.00000 0.00002 0.00020 0.00022 0.00086 D38 -2.66075 0.00000 0.00000 0.00025 0.00024 -2.66051 D39 2.68803 0.00000 0.00006 -0.00023 -0.00017 2.68786 D40 0.02663 -0.00001 0.00004 -0.00019 -0.00014 0.02649 D41 -0.55245 -0.00001 -0.00055 -0.00071 -0.00126 -0.55371 D42 -2.68825 -0.00001 -0.00051 -0.00084 -0.00135 -2.68959 D43 1.55452 -0.00001 -0.00056 -0.00092 -0.00149 1.55303 D44 -1.74323 0.00000 -0.00044 -0.00067 -0.00111 -1.74434 D45 2.40416 0.00000 -0.00040 -0.00080 -0.00120 2.40296 D46 0.36374 0.00000 -0.00045 -0.00088 -0.00134 0.36240 D47 2.11459 -0.00001 -0.00055 -0.00078 -0.00133 2.11326 D48 -0.02121 -0.00001 -0.00050 -0.00091 -0.00141 -0.02262 D49 -2.06163 -0.00001 -0.00056 -0.00100 -0.00155 -2.06318 D50 0.84821 0.00001 0.00056 0.00066 0.00123 0.84944 D51 -1.25334 0.00000 0.00067 0.00051 0.00118 -1.25216 D52 3.00484 0.00000 0.00062 0.00051 0.00112 3.00596 D53 2.98654 0.00000 0.00049 0.00077 0.00126 2.98781 D54 0.88499 0.00000 0.00060 0.00062 0.00121 0.88620 D55 -1.14001 0.00000 0.00054 0.00061 0.00116 -1.13885 D56 -1.23733 0.00000 0.00061 0.00082 0.00143 -1.23590 D57 2.94430 0.00000 0.00072 0.00066 0.00138 2.94568 D58 0.91930 0.00000 0.00067 0.00066 0.00132 0.92062 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003899 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-7.613895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781078 0.485768 -0.200946 2 6 0 2.621482 -0.895945 -0.075359 3 6 0 1.348696 -1.423384 0.143716 4 6 0 0.235082 -0.582031 0.236671 5 6 0 0.392338 0.812675 0.121268 6 6 0 1.672883 1.329583 -0.100583 7 6 0 -1.126256 -1.155673 0.447776 8 6 0 -2.309142 -0.316166 0.194459 9 6 0 -2.103123 1.118176 -0.278575 10 6 0 -0.808013 1.721774 0.292323 11 8 0 -1.938096 -1.346254 -0.742242 12 1 0 3.766905 0.907160 -0.375011 13 1 0 3.480362 -1.556196 -0.148572 14 1 0 1.212754 -2.497377 0.242446 15 1 0 1.803391 2.404940 -0.191699 16 1 0 -1.195544 -1.981214 1.156937 17 1 0 -3.223783 -0.530792 0.747855 18 1 0 -2.959873 1.736247 0.006793 19 1 0 -2.057462 1.106256 -1.372735 20 1 0 -0.949649 1.912093 1.365624 21 1 0 -0.610965 2.695618 -0.167262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396558 0.000000 3 C 2.411509 1.395052 0.000000 4 C 2.795318 2.427100 1.398804 0.000000 5 C 2.432440 2.815515 2.432094 1.408280 0.000000 6 C 1.396493 2.419391 2.782734 2.415633 1.398644 7 C 4.287474 3.792977 2.507890 1.492270 2.507415 8 C 5.168151 4.971922 3.822079 2.558426 2.928760 9 C 4.925585 5.140027 4.307309 2.936560 2.545689 10 C 3.827871 4.330021 3.816477 2.529558 1.515442 11 O 5.091160 4.630039 3.404977 2.503000 3.292043 12 H 1.086151 2.157075 3.398271 3.881445 3.412172 13 H 2.159018 1.085802 2.155706 3.410169 3.901314 14 H 3.399322 2.156408 1.087054 2.150448 3.412361 15 H 2.153874 3.402741 3.869795 3.400748 2.150425 16 H 4.872717 4.155244 2.794807 2.202565 3.376358 17 H 6.163763 5.914233 4.697794 3.496810 3.908177 18 H 5.879233 6.171444 5.344697 3.954111 3.478996 19 H 5.016928 5.252096 4.505620 3.270513 2.884399 20 H 4.290322 4.765972 4.230940 2.983081 2.134964 21 H 4.048521 4.832855 4.571997 3.409097 2.152985 6 7 8 9 10 6 C 0.000000 7 C 3.783170 0.000000 8 C 4.318803 1.472468 0.000000 9 C 3.786106 2.579194 1.524316 0.000000 10 C 2.542249 2.899163 2.533015 1.538690 0.000000 11 O 4.539933 1.453117 1.440891 2.513093 3.429316 12 H 2.153760 5.373573 6.224080 5.874611 4.694550 13 H 3.405438 4.662293 5.930742 6.192291 5.415684 14 H 3.869756 2.704311 4.142914 4.933429 4.678378 15 H 1.087072 4.655075 4.946359 4.113899 2.742339 16 H 4.557478 1.090518 2.222353 3.534206 3.822285 17 H 5.306428 2.209105 1.090357 2.242439 3.334293 18 H 4.651810 3.452509 2.161265 1.094289 2.170770 19 H 3.947622 3.049217 2.131367 1.095177 2.170807 20 H 3.060515 3.206996 2.860941 2.159675 1.099207 21 H 2.662040 3.933985 3.476419 2.174224 1.094723 11 12 13 14 15 11 O 0.000000 12 H 6.144897 0.000000 13 H 5.454924 2.490282 0.000000 14 H 3.496076 4.300675 2.486113 0.000000 15 H 5.326657 2.476355 4.301707 4.956817 0.000000 16 H 2.135753 5.942682 4.873304 2.627284 5.481859 17 H 2.130343 7.224836 6.841096 4.879115 5.896929 18 H 3.332701 6.788424 7.234704 5.948943 4.814067 19 H 2.535069 5.912558 6.265358 5.127308 4.241181 20 H 4.004616 5.126946 5.826389 5.037950 3.201153 21 H 4.292855 4.733655 5.900612 5.519149 2.431914 16 17 18 19 20 16 H 0.000000 17 H 2.526822 0.000000 18 H 4.272612 2.399643 0.000000 19 H 4.083456 2.921837 1.764747 0.000000 20 H 3.906642 3.394261 2.432765 3.061900 0.000000 21 H 4.895712 4.251350 2.543238 2.464059 1.754525 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781378 0.484905 0.200669 2 6 0 -2.621316 -0.896739 0.074918 3 6 0 -1.348322 -1.423738 -0.144009 4 6 0 -0.234962 -0.582014 -0.236652 5 6 0 -0.392687 0.812625 -0.121083 6 6 0 -1.673436 1.329091 0.100616 7 6 0 1.126597 -1.155189 -0.447600 8 6 0 2.309169 -0.315337 -0.193960 9 6 0 2.102606 1.118873 0.279237 10 6 0 0.807401 1.722134 -0.291803 11 8 0 1.938290 -1.345674 0.742533 12 1 0 -3.767371 0.905956 0.374621 13 1 0 -3.479996 -1.557276 0.147890 14 1 0 -1.212018 -2.497673 -0.242864 15 1 0 -1.804307 2.404392 0.191859 16 1 0 1.196274 -1.980610 -1.156864 17 1 0 3.223975 -0.529592 -0.747227 18 1 0 2.959207 1.737259 -0.005895 19 1 0 2.056758 1.106786 1.373387 20 1 0 0.949163 1.912647 -1.365052 21 1 0 0.609960 2.695850 0.167884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693736 0.9861604 0.7296768 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0514940964 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 582.0356321249 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= 21. 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= 215 RedAO= T EigKep= 4.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000052 -0.000072 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=275853222. 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= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1510 1115. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1638 1475. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309954064 A.U. after 7 cycles NFock= 7 Conv=0.48D-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 -0.000002735 0.000003989 -0.000004300 2 6 0.000001368 -0.000003523 0.000003686 3 6 0.000001888 0.000011388 -0.000004188 4 6 0.000011175 -0.000001047 0.000016027 5 6 -0.000004311 0.000006295 -0.000004471 6 6 -0.000002886 -0.000012818 -0.000003635 7 6 -0.000007738 0.000014212 -0.000025191 8 6 0.000024561 -0.000019426 -0.000000560 9 6 -0.000019081 0.000001310 -0.000001579 10 6 -0.000008198 -0.000003175 0.000017167 11 8 -0.000007183 -0.000003205 0.000012839 12 1 0.000000416 0.000001385 -0.000001227 13 1 0.000000309 -0.000000812 0.000000046 14 1 0.000000837 -0.000002041 -0.000000683 15 1 0.000005216 0.000001693 -0.000000158 16 1 0.000001933 0.000002360 0.000004510 17 1 0.000001373 -0.000001430 0.000004468 18 1 -0.000003070 0.000000858 -0.000008231 19 1 0.000004816 0.000004070 0.000000541 20 1 -0.000001565 0.000002624 -0.000003927 21 1 0.000002874 -0.000002707 -0.000001133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025191 RMS 0.000007933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013715 RMS 0.000003989 Search for a local minimum. Step number 3 out of a maximum of 126 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= -7.56D-08 DEPred=-7.61D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 6.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00235 0.01005 0.01283 0.01599 0.02014 Eigenvalues --- 0.02117 0.02121 0.02127 0.02135 0.02146 Eigenvalues --- 0.02227 0.02342 0.02994 0.03743 0.03956 Eigenvalues --- 0.05131 0.05811 0.08095 0.08204 0.09452 Eigenvalues --- 0.11661 0.13898 0.14804 0.15556 0.15989 Eigenvalues --- 0.16000 0.16003 0.16136 0.17220 0.20663 Eigenvalues --- 0.22029 0.22877 0.23281 0.25886 0.26843 Eigenvalues --- 0.27963 0.29318 0.30485 0.31588 0.32671 Eigenvalues --- 0.33792 0.34219 0.34295 0.34417 0.34755 Eigenvalues --- 0.34772 0.35153 0.35178 0.35267 0.35319 Eigenvalues --- 0.38477 0.40027 0.42377 0.45344 0.45963 Eigenvalues --- 0.46151 0.46356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.83322336D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51899 -0.74173 0.22274 Iteration 1 RMS(Cart)= 0.00036217 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63911 0.00000 -0.00001 0.00002 0.00001 2.63912 R2 2.63899 0.00000 0.00000 -0.00001 -0.00001 2.63898 R3 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R4 2.63627 -0.00001 -0.00001 -0.00001 -0.00002 2.63625 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64336 0.00000 0.00001 -0.00001 0.00000 2.64335 R7 2.05424 0.00000 0.00000 0.00001 0.00001 2.05424 R8 2.66126 0.00000 -0.00001 0.00001 -0.00001 2.66126 R9 2.81998 0.00000 0.00002 -0.00002 0.00001 2.81999 R10 2.64305 0.00000 0.00002 -0.00001 0.00001 2.64306 R11 2.86377 0.00001 0.00002 0.00000 0.00002 2.86379 R12 2.05427 0.00000 -0.00001 0.00001 0.00000 2.05427 R13 2.78256 -0.00001 0.00000 -0.00004 -0.00004 2.78252 R14 2.74599 -0.00001 -0.00001 -0.00003 -0.00003 2.74596 R15 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R16 2.88054 0.00001 0.00000 0.00002 0.00002 2.88056 R17 2.72289 -0.00001 0.00005 -0.00002 0.00003 2.72292 R18 2.06048 0.00000 -0.00001 0.00001 0.00000 2.06047 R19 2.90770 0.00001 0.00000 0.00003 0.00003 2.90773 R20 2.06791 0.00000 0.00001 -0.00001 0.00000 2.06791 R21 2.06958 0.00000 -0.00001 0.00000 0.00000 2.06958 R22 2.07720 0.00000 0.00001 -0.00001 -0.00001 2.07719 R23 2.06873 0.00000 -0.00001 0.00001 0.00000 2.06872 A1 2.09517 0.00000 -0.00001 0.00001 0.00000 2.09517 A2 2.09668 0.00000 -0.00002 0.00001 -0.00001 2.09667 A3 2.09134 0.00000 0.00003 -0.00002 0.00001 2.09134 A4 2.08569 -0.00001 0.00001 -0.00002 -0.00001 2.08568 A5 2.10036 0.00001 -0.00002 0.00003 0.00001 2.10037 A6 2.09714 0.00000 0.00001 -0.00001 0.00000 2.09713 A7 2.10525 0.00000 0.00001 0.00000 0.00001 2.10526 A8 2.09658 0.00000 -0.00001 0.00001 -0.00001 2.09658 A9 2.08135 0.00000 0.00000 0.00000 0.00000 2.08135 A10 2.09594 0.00001 -0.00001 0.00003 0.00002 2.09596 A11 2.09955 0.00000 0.00002 -0.00001 0.00002 2.09956 A12 2.08767 0.00000 -0.00001 -0.00002 -0.00003 2.08764 A13 2.07288 -0.00001 0.00001 -0.00003 -0.00002 2.07285 A14 2.09026 0.00000 -0.00002 -0.00001 -0.00004 2.09022 A15 2.11928 0.00001 0.00002 0.00004 0.00007 2.11935 A16 2.11138 0.00001 0.00000 0.00001 0.00001 2.11139 A17 2.09028 -0.00001 0.00003 -0.00005 -0.00002 2.09026 A18 2.08152 0.00000 -0.00003 0.00004 0.00001 2.08153 A19 2.08214 0.00001 -0.00005 0.00001 -0.00004 2.08210 A20 2.03111 0.00001 0.00007 0.00006 0.00013 2.03125 A21 2.02747 -0.00001 -0.00003 -0.00002 -0.00005 2.02742 A22 2.08568 0.00000 -0.00001 0.00002 0.00000 2.08569 A23 1.97989 0.00000 0.00007 -0.00006 0.00000 1.97989 A24 2.07293 0.00000 -0.00006 -0.00002 -0.00008 2.07285 A25 2.06500 0.00000 -0.00001 0.00000 -0.00001 2.06499 A26 2.02212 0.00001 0.00000 0.00006 0.00006 2.02218 A27 2.04440 0.00000 0.00005 -0.00001 0.00004 2.04444 A28 1.98803 0.00000 0.00001 -0.00001 0.00000 1.98803 A29 1.94738 -0.00001 -0.00009 -0.00006 -0.00015 1.94723 A30 1.92275 0.00001 0.00005 0.00004 0.00009 1.92284 A31 1.88119 0.00001 0.00001 0.00004 0.00005 1.88123 A32 1.91842 0.00000 0.00007 0.00003 0.00010 1.91852 A33 1.91757 0.00000 -0.00005 -0.00004 -0.00009 1.91748 A34 1.87478 0.00000 0.00002 -0.00001 0.00000 1.87479 A35 1.97087 0.00000 -0.00010 -0.00007 -0.00017 1.97070 A36 1.89246 0.00000 0.00011 0.00003 0.00013 1.89259 A37 1.92164 0.00000 0.00000 -0.00005 -0.00005 1.92160 A38 1.89837 0.00000 0.00000 0.00005 0.00005 1.89842 A39 1.92272 0.00000 -0.00001 0.00004 0.00003 1.92275 A40 1.85365 0.00000 0.00001 0.00001 0.00002 1.85367 D1 0.00555 0.00000 0.00007 -0.00010 -0.00004 0.00552 D2 -3.13727 0.00000 -0.00003 -0.00001 -0.00004 -3.13731 D3 -3.13800 0.00000 0.00001 -0.00004 -0.00002 -3.13802 D4 0.00237 0.00000 -0.00008 0.00006 -0.00003 0.00234 D5 -0.00364 0.00000 -0.00002 0.00004 0.00002 -0.00362 D6 3.13370 0.00000 -0.00003 0.00004 0.00001 3.13371 D7 3.13991 0.00000 0.00003 -0.00002 0.00001 3.13991 D8 -0.00594 0.00000 0.00003 -0.00003 0.00000 -0.00594 D9 0.00128 0.00000 -0.00008 0.00008 0.00000 0.00128 D10 3.14100 0.00000 -0.00007 0.00006 -0.00001 3.14099 D11 -3.13909 0.00000 0.00002 -0.00002 0.00000 -3.13909 D12 0.00063 0.00000 0.00003 -0.00004 -0.00001 0.00062 D13 -0.01006 0.00000 0.00004 0.00001 0.00005 -0.01000 D14 3.12325 0.00000 0.00010 -0.00004 0.00006 3.12331 D15 3.13339 0.00000 0.00003 0.00003 0.00007 3.13346 D16 -0.01649 0.00000 0.00009 -0.00003 0.00007 -0.01642 D17 0.01182 0.00000 0.00000 -0.00007 -0.00007 0.01175 D18 -3.08819 0.00000 -0.00022 -0.00003 -0.00025 -3.08844 D19 -3.12155 0.00000 -0.00006 -0.00002 -0.00008 -3.12162 D20 0.06163 0.00000 -0.00028 0.00002 -0.00025 0.06138 D21 -2.86411 0.00000 0.00021 0.00013 0.00034 -2.86377 D22 -1.68400 0.00001 0.00025 0.00017 0.00042 -1.68358 D23 0.71733 0.00000 0.00042 0.00012 0.00053 0.71787 D24 0.26924 0.00000 0.00027 0.00008 0.00034 0.26959 D25 1.44935 0.00001 0.00031 0.00011 0.00042 1.44977 D26 -2.43250 0.00000 0.00048 0.00006 0.00054 -2.43197 D27 -0.00505 0.00000 -0.00001 0.00005 0.00004 -0.00501 D28 3.14078 0.00000 -0.00001 0.00005 0.00004 3.14082 D29 3.09424 0.00000 0.00021 0.00000 0.00021 3.09445 D30 -0.04311 0.00000 0.00021 0.00001 0.00022 -0.04290 D31 -0.63131 0.00000 -0.00006 -0.00016 -0.00022 -0.63153 D32 1.47367 0.00000 -0.00005 -0.00012 -0.00018 1.47349 D33 -2.78843 0.00000 0.00002 -0.00013 -0.00010 -2.78854 D34 2.55300 0.00000 -0.00029 -0.00012 -0.00040 2.55259 D35 -1.62521 0.00000 -0.00028 -0.00008 -0.00036 -1.62557 D36 0.39587 0.00000 -0.00020 -0.00008 -0.00028 0.39559 D37 0.00086 0.00000 0.00011 -0.00001 0.00010 0.00096 D38 -2.66051 0.00000 0.00013 0.00007 0.00019 -2.66032 D39 2.68786 0.00000 -0.00011 0.00000 -0.00012 2.68774 D40 0.02649 0.00000 -0.00009 0.00007 -0.00002 0.02647 D41 -0.55371 0.00000 -0.00043 -0.00013 -0.00056 -0.55428 D42 -2.68959 0.00000 -0.00049 -0.00016 -0.00065 -2.69025 D43 1.55303 0.00000 -0.00055 -0.00019 -0.00073 1.55230 D44 -1.74434 0.00000 -0.00040 -0.00015 -0.00055 -1.74489 D45 2.40296 -0.00001 -0.00046 -0.00018 -0.00064 2.40232 D46 0.36240 -0.00001 -0.00051 -0.00021 -0.00072 0.36168 D47 2.11326 0.00000 -0.00047 -0.00021 -0.00068 2.11259 D48 -0.02262 0.00000 -0.00053 -0.00023 -0.00076 -0.02339 D49 -2.06318 0.00000 -0.00058 -0.00026 -0.00084 -2.06402 D50 0.84944 0.00000 0.00041 0.00021 0.00062 0.85006 D51 -1.25216 0.00000 0.00034 0.00018 0.00052 -1.25164 D52 3.00596 0.00000 0.00033 0.00012 0.00046 3.00642 D53 2.98781 0.00000 0.00046 0.00024 0.00070 2.98850 D54 0.88620 0.00000 0.00039 0.00021 0.00060 0.88681 D55 -1.13885 0.00000 0.00038 0.00016 0.00054 -1.13832 D56 -1.23590 0.00000 0.00050 0.00022 0.00071 -1.23519 D57 2.94568 0.00000 0.00043 0.00019 0.00062 2.94630 D58 0.92062 0.00000 0.00042 0.00013 0.00055 0.92117 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001984 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.432316D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781021 0.485800 -0.201000 2 6 0 2.621405 -0.895936 -0.075640 3 6 0 1.348634 -1.423362 0.143496 4 6 0 0.235060 -0.581991 0.236737 5 6 0 0.392314 0.812725 0.121502 6 6 0 1.672860 1.329626 -0.100393 7 6 0 -1.126274 -1.155604 0.447982 8 6 0 -2.309122 -0.316121 0.194536 9 6 0 -2.102955 1.118084 -0.278882 10 6 0 -0.808101 1.721758 0.292557 11 8 0 -1.938241 -1.346565 -0.741867 12 1 0 3.766846 0.907188 -0.375088 13 1 0 3.480251 -1.556208 -0.149076 14 1 0 1.212669 -2.497371 0.242041 15 1 0 1.803408 2.404993 -0.191349 16 1 0 -1.195516 -1.980893 1.157443 17 1 0 -3.223698 -0.530515 0.748126 18 1 0 -2.959878 1.736257 0.005743 19 1 0 -2.056582 1.105829 -1.373007 20 1 0 -0.950065 1.911882 1.365845 21 1 0 -0.610971 2.695682 -0.166820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396562 0.000000 3 C 2.411495 1.395043 0.000000 4 C 2.795302 2.427094 1.398802 0.000000 5 C 2.432449 2.815534 2.432101 1.408276 0.000000 6 C 1.396491 2.419396 2.782723 2.415617 1.398650 7 C 4.287463 3.792981 2.507902 1.492275 2.507392 8 C 5.168084 4.971849 3.822011 2.558384 2.928718 9 C 4.925350 5.139763 4.307066 2.936398 2.545569 10 C 3.827922 4.330058 3.816478 2.529538 1.515453 11 O 5.091320 4.630043 3.404895 2.503093 3.292328 12 H 1.086152 2.157072 3.398256 3.881430 3.412183 13 H 2.159031 1.085803 2.155699 3.410164 3.901334 14 H 3.399313 2.156399 1.087058 2.150449 3.412367 15 H 2.153862 3.402739 3.869785 3.400742 2.150437 16 H 4.872657 4.155299 2.794929 2.202538 3.376193 17 H 6.163635 5.914165 4.697763 3.496738 3.908005 18 H 5.879142 6.171368 5.344665 3.954145 3.479010 19 H 5.016019 5.251074 4.504673 3.269806 2.883844 20 H 4.290654 4.766247 4.231076 2.983087 2.135069 21 H 4.048501 4.832834 4.571966 3.409071 2.152961 6 7 8 9 10 6 C 0.000000 7 C 3.783151 0.000000 8 C 4.318755 1.472446 0.000000 9 C 3.785946 2.579127 1.524327 0.000000 10 C 2.542311 2.899069 2.532908 1.538705 0.000000 11 O 4.540213 1.453099 1.440909 2.513162 3.429556 12 H 2.153762 5.373563 6.224014 5.874377 4.694616 13 H 3.405447 4.662299 5.930660 6.192001 5.415724 14 H 3.869748 2.704331 4.142840 4.933178 4.678367 15 H 1.087074 4.655064 4.946339 4.113814 2.742436 16 H 4.557331 1.090519 2.222335 3.534139 3.822008 17 H 5.306260 2.209075 1.090356 2.242474 3.333975 18 H 4.651761 3.452614 2.161338 1.094288 2.170857 19 H 3.946944 3.048860 2.131410 1.095175 2.170755 20 H 3.060819 3.206710 2.860594 2.159722 1.099203 21 H 2.662030 3.933945 3.476385 2.174256 1.094722 11 12 13 14 15 11 O 0.000000 12 H 6.145075 0.000000 13 H 5.454851 2.490288 0.000000 14 H 3.495806 4.300662 2.486100 0.000000 15 H 5.327025 2.476342 4.301709 4.956811 0.000000 16 H 2.135741 5.942617 4.873412 2.627559 5.481676 17 H 2.130356 7.224702 6.841049 4.879139 5.896746 18 H 3.332635 6.788315 7.234608 5.948916 4.814037 19 H 2.535069 5.911651 6.264261 5.126347 4.240715 20 H 4.004549 5.127330 5.826691 5.038042 3.201503 21 H 4.293261 4.733643 5.900591 5.519115 2.431939 16 17 18 19 20 16 H 0.000000 17 H 2.526788 0.000000 18 H 4.272773 2.399790 0.000000 19 H 4.083193 2.922154 1.764748 0.000000 20 H 3.906068 3.393566 2.433120 3.061929 0.000000 21 H 4.895479 4.251096 2.543155 2.464206 1.754534 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781383 0.484780 0.200663 2 6 0 -2.621214 -0.896872 0.075088 3 6 0 -1.348194 -1.423775 -0.143866 4 6 0 -0.234920 -0.581963 -0.236711 5 6 0 -0.392731 0.812672 -0.121257 6 6 0 -1.673521 1.329045 0.100452 7 6 0 1.126678 -1.155020 -0.447762 8 6 0 2.309151 -0.315133 -0.193905 9 6 0 2.102335 1.118908 0.279728 10 6 0 0.807376 1.722193 -0.291885 11 8 0 1.938457 -1.345888 0.742230 12 1 0 -3.767407 0.905761 0.374612 13 1 0 -3.479825 -1.557484 0.148217 14 1 0 -1.211799 -2.497714 -0.242575 15 1 0 -1.804498 2.404346 0.191574 16 1 0 1.196389 -1.980154 -1.157358 17 1 0 3.223930 -0.529079 -0.747334 18 1 0 2.959085 1.737459 -0.004598 19 1 0 2.055727 1.106436 1.373840 20 1 0 0.949502 1.912565 -1.365107 21 1 0 0.609775 2.695958 0.167625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693064 0.9861867 0.7296861 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0531400007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 582.0372774055 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= 21. 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= 215 RedAO= T EigKep= 4.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 0.000006 -0.000025 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=275853222. 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= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1168 983. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1108 407. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309954077 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 -0.000000324 -0.000000293 -0.000003630 2 6 0.000004862 0.000000901 0.000002683 3 6 -0.000001527 0.000003851 -0.000001777 4 6 0.000006632 -0.000004901 0.000004627 5 6 -0.000000609 0.000006710 0.000001130 6 6 -0.000006316 -0.000005409 -0.000000760 7 6 0.000000355 0.000007477 -0.000008136 8 6 0.000013333 -0.000017816 -0.000005696 9 6 -0.000008715 -0.000000756 0.000000474 10 6 -0.000004776 -0.000001598 0.000003562 11 8 -0.000004888 0.000006286 0.000009093 12 1 -0.000000528 0.000002559 -0.000001465 13 1 0.000000125 0.000000896 0.000000199 14 1 0.000000375 0.000000114 0.000000628 15 1 0.000003390 0.000001079 -0.000001490 16 1 -0.000000523 0.000000619 0.000003054 17 1 -0.000000573 0.000001376 0.000002788 18 1 -0.000001303 -0.000001481 -0.000001904 19 1 0.000001074 0.000001211 -0.000000004 20 1 -0.000000098 -0.000000268 -0.000002353 21 1 0.000000034 -0.000000555 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017816 RMS 0.000004444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010432 RMS 0.000002050 Search for a local minimum. Step number 4 out of a maximum of 126 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 4 DE= -1.31D-08 DEPred=-1.43D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 3.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00215 0.01014 0.01271 0.01611 0.01987 Eigenvalues --- 0.02118 0.02122 0.02130 0.02135 0.02146 Eigenvalues --- 0.02221 0.02344 0.02899 0.03710 0.03959 Eigenvalues --- 0.05130 0.05806 0.07951 0.08183 0.09438 Eigenvalues --- 0.11666 0.14015 0.14792 0.15549 0.16000 Eigenvalues --- 0.16002 0.16051 0.16067 0.16973 0.20517 Eigenvalues --- 0.22010 0.22879 0.23046 0.24966 0.27058 Eigenvalues --- 0.27903 0.29298 0.30043 0.31166 0.32636 Eigenvalues --- 0.33773 0.34220 0.34294 0.34388 0.34753 Eigenvalues --- 0.34783 0.35153 0.35157 0.35264 0.35312 Eigenvalues --- 0.38014 0.39987 0.42075 0.45204 0.45948 Eigenvalues --- 0.46107 0.46402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.11029971D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29177 -0.29999 -0.06655 0.07477 Iteration 1 RMS(Cart)= 0.00007438 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63912 0.00000 0.00000 0.00000 0.00000 2.63912 R2 2.63898 0.00000 0.00000 0.00000 0.00000 2.63899 R3 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R4 2.63625 0.00000 -0.00001 0.00001 0.00000 2.63625 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64335 0.00000 0.00000 0.00000 -0.00001 2.64335 R7 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R8 2.66126 0.00000 -0.00001 0.00001 0.00000 2.66126 R9 2.81999 0.00000 0.00000 0.00000 0.00000 2.81999 R10 2.64306 0.00000 0.00000 -0.00001 0.00000 2.64306 R11 2.86379 0.00000 0.00001 0.00000 0.00001 2.86381 R12 2.05427 0.00000 0.00000 0.00000 0.00000 2.05427 R13 2.78252 0.00000 -0.00002 -0.00001 -0.00003 2.78249 R14 2.74596 0.00000 0.00000 0.00000 0.00000 2.74596 R15 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.88056 0.00000 0.00001 -0.00001 0.00000 2.88056 R17 2.72292 -0.00001 -0.00001 -0.00002 -0.00003 2.72289 R18 2.06047 0.00000 0.00000 0.00000 0.00000 2.06048 R19 2.90773 0.00000 0.00001 0.00000 0.00001 2.90774 R20 2.06791 0.00000 0.00000 0.00000 0.00000 2.06790 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.07719 0.00000 0.00000 0.00000 -0.00001 2.07718 R23 2.06872 0.00000 0.00000 0.00000 0.00000 2.06873 A1 2.09517 0.00000 0.00000 0.00000 0.00001 2.09518 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09667 A3 2.09134 0.00000 0.00000 -0.00001 -0.00001 2.09133 A4 2.08568 0.00000 -0.00001 0.00000 -0.00002 2.08566 A5 2.10037 0.00000 0.00001 0.00000 0.00001 2.10039 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09714 A7 2.10526 0.00000 0.00001 0.00000 0.00000 2.10526 A8 2.09658 0.00000 0.00000 0.00001 0.00000 2.09658 A9 2.08135 0.00000 0.00000 -0.00001 -0.00001 2.08134 A10 2.09596 0.00000 0.00001 0.00001 0.00002 2.09598 A11 2.09956 0.00000 0.00000 0.00001 0.00000 2.09956 A12 2.08764 0.00000 -0.00001 -0.00001 -0.00002 2.08762 A13 2.07285 -0.00001 -0.00002 -0.00001 -0.00003 2.07283 A14 2.09022 0.00000 -0.00001 0.00000 -0.00001 2.09021 A15 2.11935 0.00001 0.00003 0.00001 0.00004 2.11938 A16 2.11139 0.00000 0.00001 0.00000 0.00001 2.11140 A17 2.09026 -0.00001 -0.00002 -0.00002 -0.00004 2.09022 A18 2.08153 0.00000 0.00001 0.00001 0.00003 2.08155 A19 2.08210 0.00000 0.00000 0.00000 0.00001 2.08211 A20 2.03125 0.00000 0.00004 0.00001 0.00005 2.03129 A21 2.02742 0.00000 -0.00001 0.00001 -0.00001 2.02741 A22 2.08569 0.00000 -0.00001 -0.00002 -0.00003 2.08566 A23 1.97989 0.00000 0.00001 0.00000 0.00000 1.97989 A24 2.07285 0.00000 0.00000 0.00000 -0.00001 2.07285 A25 2.06499 0.00000 -0.00001 0.00001 0.00000 2.06499 A26 2.02218 0.00000 0.00002 0.00000 0.00002 2.02220 A27 2.04444 0.00000 0.00000 -0.00002 -0.00002 2.04442 A28 1.98803 0.00000 0.00000 0.00002 0.00002 1.98805 A29 1.94723 0.00000 -0.00004 -0.00001 -0.00005 1.94719 A30 1.92284 0.00000 0.00003 -0.00001 0.00002 1.92286 A31 1.88123 0.00000 0.00002 0.00001 0.00003 1.88127 A32 1.91852 0.00000 0.00003 0.00000 0.00003 1.91855 A33 1.91748 0.00000 -0.00003 0.00000 -0.00003 1.91744 A34 1.87479 0.00000 -0.00001 0.00001 0.00000 1.87479 A35 1.97070 0.00000 -0.00002 -0.00001 -0.00003 1.97067 A36 1.89259 0.00000 0.00003 -0.00002 0.00002 1.89261 A37 1.92160 0.00000 -0.00003 0.00001 -0.00002 1.92158 A38 1.89842 0.00000 0.00002 -0.00001 0.00001 1.89843 A39 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 A40 1.85367 0.00000 0.00000 0.00000 0.00001 1.85367 D1 0.00552 0.00000 0.00003 0.00003 0.00006 0.00557 D2 -3.13731 0.00000 0.00000 0.00002 0.00002 -3.13729 D3 -3.13802 0.00000 0.00001 0.00002 0.00003 -3.13799 D4 0.00234 0.00000 -0.00002 0.00001 -0.00001 0.00233 D5 -0.00362 0.00000 -0.00001 -0.00001 -0.00002 -0.00364 D6 3.13371 0.00000 -0.00002 0.00000 -0.00002 3.13369 D7 3.13991 0.00000 0.00001 0.00000 0.00000 3.13992 D8 -0.00594 0.00000 -0.00001 0.00001 0.00000 -0.00594 D9 0.00128 0.00000 -0.00003 -0.00002 -0.00005 0.00123 D10 3.14099 0.00000 -0.00004 0.00000 -0.00004 3.14095 D11 -3.13909 0.00000 0.00000 -0.00001 -0.00001 -3.13910 D12 0.00062 0.00000 -0.00001 0.00001 0.00000 0.00062 D13 -0.01000 0.00000 0.00002 -0.00001 0.00001 -0.01000 D14 3.12331 0.00000 -0.00002 0.00002 0.00000 3.12331 D15 3.13346 0.00000 0.00003 -0.00003 0.00000 3.13345 D16 -0.01642 0.00000 -0.00001 0.00000 -0.00001 -0.01643 D17 0.01175 0.00000 0.00000 0.00003 0.00003 0.01178 D18 -3.08844 0.00000 -0.00004 0.00000 -0.00004 -3.08848 D19 -3.12162 0.00000 0.00004 0.00000 0.00004 -3.12158 D20 0.06138 0.00000 0.00000 -0.00003 -0.00003 0.06134 D21 -2.86377 0.00000 0.00006 0.00001 0.00007 -2.86370 D22 -1.68358 0.00000 0.00008 0.00000 0.00008 -1.68350 D23 0.71787 0.00000 0.00012 0.00001 0.00014 0.71801 D24 0.26959 0.00000 0.00002 0.00004 0.00006 0.26964 D25 1.44977 0.00000 0.00004 0.00003 0.00007 1.44984 D26 -2.43197 0.00000 0.00008 0.00004 0.00013 -2.43184 D27 -0.00501 0.00000 0.00000 -0.00002 -0.00002 -0.00503 D28 3.14082 0.00000 0.00001 -0.00003 -0.00002 3.14080 D29 3.09445 0.00000 0.00003 0.00001 0.00005 3.09450 D30 -0.04290 0.00000 0.00005 0.00000 0.00005 -0.04284 D31 -0.63153 0.00000 -0.00006 0.00000 -0.00006 -0.63160 D32 1.47349 0.00000 -0.00003 -0.00002 -0.00005 1.47344 D33 -2.78854 0.00000 -0.00002 -0.00002 -0.00004 -2.78858 D34 2.55259 0.00000 -0.00010 -0.00003 -0.00013 2.55246 D35 -1.62557 0.00000 -0.00007 -0.00006 -0.00012 -1.62569 D36 0.39559 0.00000 -0.00006 -0.00005 -0.00011 0.39548 D37 0.00096 0.00000 0.00002 -0.00001 0.00002 0.00098 D38 -2.66032 0.00000 0.00005 0.00002 0.00008 -2.66024 D39 2.68774 0.00000 -0.00004 -0.00001 -0.00005 2.68769 D40 0.02647 0.00000 -0.00001 0.00002 0.00001 0.02648 D41 -0.55428 0.00000 -0.00008 -0.00003 -0.00011 -0.55438 D42 -2.69025 0.00000 -0.00011 -0.00002 -0.00013 -2.69038 D43 1.55230 0.00000 -0.00013 -0.00003 -0.00015 1.55215 D44 -1.74489 0.00000 -0.00009 -0.00003 -0.00013 -1.74502 D45 2.40232 0.00000 -0.00012 -0.00002 -0.00015 2.40217 D46 0.36168 0.00000 -0.00014 -0.00003 -0.00017 0.36151 D47 2.11259 0.00000 -0.00011 -0.00005 -0.00016 2.11243 D48 -0.02339 0.00000 -0.00014 -0.00004 -0.00018 -0.02357 D49 -2.06402 0.00000 -0.00016 -0.00005 -0.00021 -2.06423 D50 0.85006 0.00000 0.00009 0.00003 0.00012 0.85018 D51 -1.25164 0.00000 0.00005 0.00006 0.00011 -1.25153 D52 3.00642 0.00000 0.00004 0.00005 0.00009 3.00651 D53 2.98850 0.00000 0.00013 0.00001 0.00014 2.98864 D54 0.88681 0.00000 0.00009 0.00004 0.00013 0.88693 D55 -1.13832 0.00000 0.00007 0.00003 0.00010 -1.13821 D56 -1.23519 0.00000 0.00011 0.00002 0.00013 -1.23506 D57 2.94630 0.00000 0.00007 0.00005 0.00012 2.94642 D58 0.92117 0.00000 0.00006 0.00004 0.00010 0.92127 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.837213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.395 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4923 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,10) 1.5155 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4724 -DE/DX = 0.0 ! ! R14 R(7,11) 1.4531 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5243 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4409 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0904 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5387 -DE/DX = 0.0 ! ! R20 R(9,18) 1.0943 -DE/DX = 0.0 ! ! R21 R(9,19) 1.0952 -DE/DX = 0.0 ! ! R22 R(10,20) 1.0992 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0444 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1303 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.8252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5006 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.3424 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6225 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1249 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2525 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0895 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.2959 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.6129 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7658 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.7607 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.4297 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9736 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.7632 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2628 -DE/DX = 0.0 ! ! A19 A(4,7,8) 119.2957 -DE/DX = 0.0 ! ! A20 A(4,7,11) 116.382 -DE/DX = 0.0 ! ! A21 A(4,7,16) 116.1624 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.501 -DE/DX = 0.0 ! ! A23 A(11,7,16) 113.4393 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7656 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.3152 -DE/DX = 0.0 ! ! A26 A(9,8,11) 115.8622 -DE/DX = 0.0 ! ! A27 A(9,8,17) 117.1379 -DE/DX = 0.0 ! ! A28 A(11,8,17) 113.9056 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.5681 -DE/DX = 0.0 ! ! A30 A(8,9,18) 110.1705 -DE/DX = 0.0 ! ! A31 A(8,9,19) 107.7868 -DE/DX = 0.0 ! ! A32 A(10,9,18) 109.9233 -DE/DX = 0.0 ! ! A33 A(10,9,19) 109.8634 -DE/DX = 0.0 ! ! A34 A(18,9,19) 107.4174 -DE/DX = 0.0 ! ! A35 A(5,10,9) 112.9129 -DE/DX = 0.0 ! ! A36 A(5,10,20) 108.4374 -DE/DX = 0.0 ! ! A37 A(5,10,21) 110.0993 -DE/DX = 0.0 ! ! A38 A(9,10,20) 108.7716 -DE/DX = 0.0 ! ! A39 A(9,10,21) 110.1653 -DE/DX = 0.0 ! ! A40 A(20,10,21) 106.2073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3162 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7544 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7953 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1342 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2073 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5484 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.9038 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.3404 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0732 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9653 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8564 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0357 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5732 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.9524 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5338 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -0.9406 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6732 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.9546 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -178.8557 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.5166 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) -164.0818 -DE/DX = 0.0 ! ! D22 D(3,4,7,11) -96.462 -DE/DX = 0.0 ! ! D23 D(3,4,7,16) 41.1307 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) 15.4461 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 83.0659 -DE/DX = 0.0 ! ! D26 D(5,4,7,16) -139.3414 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.2873 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.9557 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.2992 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -2.4577 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) -36.1843 -DE/DX = 0.0 ! ! D32 D(4,5,10,20) 84.4248 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -159.7714 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) 146.2528 -DE/DX = 0.0 ! ! D35 D(6,5,10,20) -93.1381 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 22.6657 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 0.0549 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -152.4248 -DE/DX = 0.0 ! ! D39 D(16,7,8,9) 153.9963 -DE/DX = 0.0 ! ! D40 D(16,7,8,17) 1.5166 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -31.7577 -DE/DX = 0.0 ! ! D42 D(7,8,9,18) -154.1399 -DE/DX = 0.0 ! ! D43 D(7,8,9,19) 88.9403 -DE/DX = 0.0 ! ! D44 D(11,8,9,10) -99.975 -DE/DX = 0.0 ! ! D45 D(11,8,9,18) 137.6428 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 20.7229 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 121.0422 -DE/DX = 0.0 ! ! D48 D(17,8,9,18) -1.3399 -DE/DX = 0.0 ! ! D49 D(17,8,9,19) -118.2598 -DE/DX = 0.0 ! ! D50 D(8,9,10,5) 48.7046 -DE/DX = 0.0 ! ! D51 D(8,9,10,20) -71.7136 -DE/DX = 0.0 ! ! D52 D(8,9,10,21) 172.2552 -DE/DX = 0.0 ! ! D53 D(18,9,10,5) 171.2286 -DE/DX = 0.0 ! ! D54 D(18,9,10,20) 50.8104 -DE/DX = 0.0 ! ! D55 D(18,9,10,21) -65.2207 -DE/DX = 0.0 ! ! D56 D(19,9,10,5) -70.7714 -DE/DX = 0.0 ! ! D57 D(19,9,10,20) 168.8104 -DE/DX = 0.0 ! ! D58 D(19,9,10,21) 52.7793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781021 0.485800 -0.201000 2 6 0 2.621405 -0.895936 -0.075640 3 6 0 1.348634 -1.423362 0.143496 4 6 0 0.235060 -0.581991 0.236737 5 6 0 0.392314 0.812725 0.121502 6 6 0 1.672860 1.329626 -0.100393 7 6 0 -1.126274 -1.155604 0.447982 8 6 0 -2.309122 -0.316121 0.194536 9 6 0 -2.102955 1.118084 -0.278882 10 6 0 -0.808101 1.721758 0.292557 11 8 0 -1.938241 -1.346565 -0.741867 12 1 0 3.766846 0.907188 -0.375088 13 1 0 3.480251 -1.556208 -0.149076 14 1 0 1.212669 -2.497371 0.242041 15 1 0 1.803408 2.404993 -0.191349 16 1 0 -1.195516 -1.980893 1.157443 17 1 0 -3.223698 -0.530515 0.748126 18 1 0 -2.959878 1.736257 0.005743 19 1 0 -2.056582 1.105829 -1.373007 20 1 0 -0.950065 1.911882 1.365845 21 1 0 -0.610971 2.695682 -0.166820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396562 0.000000 3 C 2.411495 1.395043 0.000000 4 C 2.795302 2.427094 1.398802 0.000000 5 C 2.432449 2.815534 2.432101 1.408276 0.000000 6 C 1.396491 2.419396 2.782723 2.415617 1.398650 7 C 4.287463 3.792981 2.507902 1.492275 2.507392 8 C 5.168084 4.971849 3.822011 2.558384 2.928718 9 C 4.925350 5.139763 4.307066 2.936398 2.545569 10 C 3.827922 4.330058 3.816478 2.529538 1.515453 11 O 5.091320 4.630043 3.404895 2.503093 3.292328 12 H 1.086152 2.157072 3.398256 3.881430 3.412183 13 H 2.159031 1.085803 2.155699 3.410164 3.901334 14 H 3.399313 2.156399 1.087058 2.150449 3.412367 15 H 2.153862 3.402739 3.869785 3.400742 2.150437 16 H 4.872657 4.155299 2.794929 2.202538 3.376193 17 H 6.163635 5.914165 4.697763 3.496738 3.908005 18 H 5.879142 6.171368 5.344665 3.954145 3.479010 19 H 5.016019 5.251074 4.504673 3.269806 2.883844 20 H 4.290654 4.766247 4.231076 2.983087 2.135069 21 H 4.048501 4.832834 4.571966 3.409071 2.152961 6 7 8 9 10 6 C 0.000000 7 C 3.783151 0.000000 8 C 4.318755 1.472446 0.000000 9 C 3.785946 2.579127 1.524327 0.000000 10 C 2.542311 2.899069 2.532908 1.538705 0.000000 11 O 4.540213 1.453099 1.440909 2.513162 3.429556 12 H 2.153762 5.373563 6.224014 5.874377 4.694616 13 H 3.405447 4.662299 5.930660 6.192001 5.415724 14 H 3.869748 2.704331 4.142840 4.933178 4.678367 15 H 1.087074 4.655064 4.946339 4.113814 2.742436 16 H 4.557331 1.090519 2.222335 3.534139 3.822008 17 H 5.306260 2.209075 1.090356 2.242474 3.333975 18 H 4.651761 3.452614 2.161338 1.094288 2.170857 19 H 3.946944 3.048860 2.131410 1.095175 2.170755 20 H 3.060819 3.206710 2.860594 2.159722 1.099203 21 H 2.662030 3.933945 3.476385 2.174256 1.094722 11 12 13 14 15 11 O 0.000000 12 H 6.145075 0.000000 13 H 5.454851 2.490288 0.000000 14 H 3.495806 4.300662 2.486100 0.000000 15 H 5.327025 2.476342 4.301709 4.956811 0.000000 16 H 2.135741 5.942617 4.873412 2.627559 5.481676 17 H 2.130356 7.224702 6.841049 4.879139 5.896746 18 H 3.332635 6.788315 7.234608 5.948916 4.814037 19 H 2.535069 5.911651 6.264261 5.126347 4.240715 20 H 4.004549 5.127330 5.826691 5.038042 3.201503 21 H 4.293261 4.733643 5.900591 5.519115 2.431939 16 17 18 19 20 16 H 0.000000 17 H 2.526788 0.000000 18 H 4.272773 2.399790 0.000000 19 H 4.083193 2.922154 1.764748 0.000000 20 H 3.906068 3.393566 2.433120 3.061929 0.000000 21 H 4.895479 4.251096 2.543155 2.464206 1.754534 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781383 0.484780 0.200663 2 6 0 -2.621214 -0.896872 0.075088 3 6 0 -1.348194 -1.423775 -0.143866 4 6 0 -0.234920 -0.581963 -0.236711 5 6 0 -0.392731 0.812672 -0.121257 6 6 0 -1.673521 1.329045 0.100452 7 6 0 1.126678 -1.155020 -0.447762 8 6 0 2.309151 -0.315133 -0.193905 9 6 0 2.102335 1.118908 0.279728 10 6 0 0.807376 1.722193 -0.291885 11 8 0 1.938457 -1.345888 0.742230 12 1 0 -3.767407 0.905761 0.374612 13 1 0 -3.479825 -1.557484 0.148217 14 1 0 -1.211799 -2.497714 -0.242575 15 1 0 -1.804498 2.404346 0.191574 16 1 0 1.196389 -1.980154 -1.157358 17 1 0 3.223930 -0.529079 -0.747334 18 1 0 2.959085 1.737459 -0.004598 19 1 0 2.055727 1.106436 1.373840 20 1 0 0.949502 1.912565 -1.365107 21 1 0 0.609775 2.695958 0.167625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693064 0.9861867 0.7296861 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15454 -10.24030 -10.23945 -10.19898 -10.19552 Alpha occ. eigenvalues -- -10.19172 -10.19164 -10.19132 -10.18974 -10.18892 Alpha occ. eigenvalues -- -10.18886 -1.06274 -0.86102 -0.79764 -0.75910 Alpha occ. eigenvalues -- -0.73770 -0.68064 -0.64199 -0.60864 -0.59895 Alpha occ. eigenvalues -- -0.54346 -0.51708 -0.49726 -0.46337 -0.45565 Alpha occ. eigenvalues -- -0.43957 -0.43307 -0.41027 -0.40760 -0.39032 Alpha occ. eigenvalues -- -0.37232 -0.36142 -0.35264 -0.33406 -0.32767 Alpha occ. eigenvalues -- -0.29813 -0.26720 -0.24959 -0.23961 Alpha virt. eigenvalues -- -0.01326 -0.00307 0.08859 0.10282 0.10962 Alpha virt. eigenvalues -- 0.11695 0.13463 0.14570 0.15368 0.16173 Alpha virt. eigenvalues -- 0.17433 0.17739 0.19814 0.20532 0.20604 Alpha virt. eigenvalues -- 0.22103 0.23588 0.26401 0.28980 0.30577 Alpha virt. eigenvalues -- 0.31834 0.33795 0.37224 0.40365 0.47126 Alpha virt. eigenvalues -- 0.50939 0.51355 0.51791 0.52757 0.54561 Alpha virt. eigenvalues -- 0.54995 0.55985 0.56584 0.58584 0.59508 Alpha virt. eigenvalues -- 0.60489 0.61072 0.61581 0.62057 0.62766 Alpha virt. eigenvalues -- 0.65207 0.65302 0.69140 0.70464 0.72715 Alpha virt. eigenvalues -- 0.74237 0.77421 0.79129 0.80431 0.81557 Alpha virt. eigenvalues -- 0.81811 0.82803 0.83202 0.85295 0.86826 Alpha virt. eigenvalues -- 0.88241 0.89494 0.90465 0.90958 0.92393 Alpha virt. eigenvalues -- 0.93943 0.95474 0.98270 1.00437 1.04832 Alpha virt. eigenvalues -- 1.05692 1.07570 1.12163 1.15436 1.16109 Alpha virt. eigenvalues -- 1.18546 1.22063 1.23963 1.30661 1.31552 Alpha virt. eigenvalues -- 1.35201 1.37052 1.40114 1.40674 1.41777 Alpha virt. eigenvalues -- 1.43478 1.45783 1.51701 1.56249 1.59808 Alpha virt. eigenvalues -- 1.62286 1.67741 1.69189 1.71513 1.76830 Alpha virt. eigenvalues -- 1.77520 1.78778 1.79151 1.83072 1.83908 Alpha virt. eigenvalues -- 1.85373 1.87490 1.88403 1.89344 1.91510 Alpha virt. eigenvalues -- 1.95441 1.98278 1.98598 2.00179 2.03007 Alpha virt. eigenvalues -- 2.03281 2.06623 2.08173 2.09811 2.10756 Alpha virt. eigenvalues -- 2.13490 2.14127 2.18929 2.20806 2.23251 Alpha virt. eigenvalues -- 2.25573 2.28897 2.29292 2.31890 2.34027 Alpha virt. eigenvalues -- 2.35239 2.38440 2.40528 2.41947 2.42260 Alpha virt. eigenvalues -- 2.44025 2.46446 2.47498 2.47917 2.52791 Alpha virt. eigenvalues -- 2.53825 2.56152 2.56745 2.59561 2.60966 Alpha virt. eigenvalues -- 2.62459 2.63095 2.65322 2.68248 2.69666 Alpha virt. eigenvalues -- 2.74131 2.74404 2.76134 2.81943 2.83527 Alpha virt. eigenvalues -- 2.85377 2.87722 2.91053 2.93537 2.96974 Alpha virt. eigenvalues -- 3.01690 3.05099 3.08047 3.20913 3.23959 Alpha virt. eigenvalues -- 3.26378 3.27705 3.31507 3.33566 3.35136 Alpha virt. eigenvalues -- 3.44516 3.47791 3.49303 3.55188 3.84305 Alpha virt. eigenvalues -- 3.85444 4.12792 4.15703 4.16762 4.32231 Alpha virt. eigenvalues -- 4.41231 4.42161 4.54266 4.57792 4.68926 Alpha virt. eigenvalues -- 4.85966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848366 0.537339 -0.030181 -0.042249 -0.026847 0.508149 2 C 0.537339 4.853481 0.503812 -0.019615 -0.038986 -0.029602 3 C -0.030181 0.503812 4.980067 0.498111 -0.036970 -0.059810 4 C -0.042249 -0.019615 0.498111 4.787301 0.530796 -0.019623 5 C -0.026847 -0.038986 -0.036970 0.530796 4.811917 0.515757 6 C 0.508149 -0.029602 -0.059810 -0.019623 0.515757 4.952895 7 C -0.000162 0.006866 -0.068892 0.359503 -0.039404 0.008871 8 C 0.000014 -0.000242 0.004946 -0.012181 -0.022635 0.000343 9 C -0.000200 0.000020 0.000156 -0.010711 -0.033675 0.002499 10 C 0.007176 -0.000306 0.009473 -0.053360 0.341832 -0.060991 11 O -0.000005 0.000043 -0.002133 -0.043487 0.003789 -0.000008 12 H 0.368762 -0.040210 0.004355 0.000945 0.003651 -0.036393 13 H -0.039653 0.368877 -0.035907 0.003341 0.001020 0.004172 14 H 0.004449 -0.041388 0.368372 -0.041405 0.004610 0.000629 15 H -0.043751 0.004578 0.000581 0.005202 -0.039297 0.367218 16 H -0.000001 0.000044 -0.007630 -0.043948 0.004819 -0.000156 17 H 0.000000 0.000002 -0.000158 -0.000038 0.000991 0.000002 18 H 0.000002 0.000000 0.000003 0.000100 0.004478 -0.000132 19 H -0.000007 -0.000010 -0.000041 0.001761 -0.002463 0.000268 20 H -0.000240 0.000048 -0.000141 -0.003237 -0.032092 -0.001556 21 H 0.000166 0.000003 -0.000134 0.004349 -0.034665 -0.004859 7 8 9 10 11 12 1 C -0.000162 0.000014 -0.000200 0.007176 -0.000005 0.368762 2 C 0.006866 -0.000242 0.000020 -0.000306 0.000043 -0.040210 3 C -0.068892 0.004946 0.000156 0.009473 -0.002133 0.004355 4 C 0.359503 -0.012181 -0.010711 -0.053360 -0.043487 0.000945 5 C -0.039404 -0.022635 -0.033675 0.341832 0.003789 0.003651 6 C 0.008871 0.000343 0.002499 -0.060991 -0.000008 -0.036393 7 C 4.964388 0.302114 -0.036999 -0.027058 0.141516 0.000007 8 C 0.302114 4.857692 0.372881 -0.031462 0.135434 0.000000 9 C -0.036999 0.372881 4.957747 0.355908 -0.029686 0.000002 10 C -0.027058 -0.031462 0.355908 5.036499 -0.001442 -0.000162 11 O 0.141516 0.135434 -0.029686 -0.001442 8.336479 0.000000 12 H 0.000007 0.000000 0.000002 -0.000162 0.000000 0.611715 13 H -0.000176 0.000002 0.000000 0.000008 0.000001 -0.005507 14 H -0.007563 0.000110 0.000002 -0.000170 0.000275 -0.000187 15 H -0.000172 0.000001 0.000155 -0.009660 0.000002 -0.005678 16 H 0.378810 -0.030565 0.002255 -0.000431 -0.029072 0.000000 17 H -0.019909 0.376302 -0.048004 0.002136 -0.026476 0.000000 18 H 0.003051 -0.029503 0.359806 -0.029178 0.002458 0.000000 19 H 0.000134 -0.033799 0.372331 -0.033501 -0.000964 0.000000 20 H 0.001044 -0.003584 -0.038368 0.374710 -0.000116 0.000003 21 H 0.000578 0.004329 -0.029256 0.372777 -0.000149 -0.000008 13 14 15 16 17 18 1 C -0.039653 0.004449 -0.043751 -0.000001 0.000000 0.000002 2 C 0.368877 -0.041388 0.004578 0.000044 0.000002 0.000000 3 C -0.035907 0.368372 0.000581 -0.007630 -0.000158 0.000003 4 C 0.003341 -0.041405 0.005202 -0.043948 -0.000038 0.000100 5 C 0.001020 0.004610 -0.039297 0.004819 0.000991 0.004478 6 C 0.004172 0.000629 0.367218 -0.000156 0.000002 -0.000132 7 C -0.000176 -0.007563 -0.000172 0.378810 -0.019909 0.003051 8 C 0.000002 0.000110 0.000001 -0.030565 0.376302 -0.029503 9 C 0.000000 0.000002 0.000155 0.002255 -0.048004 0.359806 10 C 0.000008 -0.000170 -0.009660 -0.000431 0.002136 -0.029178 11 O 0.000001 0.000275 0.000002 -0.029072 -0.026476 0.002458 12 H -0.005507 -0.000187 -0.005678 0.000000 0.000000 0.000000 13 H 0.610517 -0.005336 -0.000184 0.000000 0.000000 0.000000 14 H -0.005336 0.615189 0.000019 0.003616 0.000000 0.000000 15 H -0.000184 0.000019 0.622233 0.000003 0.000000 -0.000005 16 H 0.000000 0.003616 0.000003 0.609965 -0.001356 0.000029 17 H 0.000000 0.000000 0.000000 -0.001356 0.606409 -0.004664 18 H 0.000000 0.000000 -0.000005 0.000029 -0.004664 0.622179 19 H 0.000000 0.000001 -0.000014 -0.000113 0.003823 -0.029357 20 H 0.000000 0.000002 0.000407 -0.000042 0.000385 -0.005260 21 H 0.000000 0.000003 0.005360 -0.000004 -0.000176 -0.001587 19 20 21 1 C -0.000007 -0.000240 0.000166 2 C -0.000010 0.000048 0.000003 3 C -0.000041 -0.000141 -0.000134 4 C 0.001761 -0.003237 0.004349 5 C -0.002463 -0.032092 -0.034665 6 C 0.000268 -0.001556 -0.004859 7 C 0.000134 0.001044 0.000578 8 C -0.033799 -0.003584 0.004329 9 C 0.372331 -0.038368 -0.029256 10 C -0.033501 0.374710 0.372777 11 O -0.000964 -0.000116 -0.000149 12 H 0.000000 0.000003 -0.000008 13 H 0.000000 0.000000 0.000000 14 H 0.000001 0.000002 0.000003 15 H -0.000014 0.000407 0.005360 16 H -0.000113 -0.000042 -0.000004 17 H 0.003823 0.000385 -0.000176 18 H -0.029357 -0.005260 -0.001587 19 H 0.599055 0.005686 -0.006099 20 H 0.005686 0.611029 -0.034278 21 H -0.006099 -0.034278 0.611471 Mulliken charges: 1 1 C -0.091127 2 C -0.104754 3 C -0.127880 4 C 0.098445 5 C 0.083372 6 C -0.147673 7 C 0.033454 8 C 0.109804 9 C -0.196863 10 C -0.252799 11 O -0.486461 12 H 0.098705 13 H 0.098825 14 H 0.098774 15 H 0.093002 16 H 0.113779 17 H 0.110732 18 H 0.107579 19 H 0.123306 20 H 0.125601 21 H 0.112178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007579 2 C -0.005929 3 C -0.029106 4 C 0.098445 5 C 0.083372 6 C -0.054671 7 C 0.147233 8 C 0.220536 9 C 0.034023 10 C -0.015020 11 O -0.486461 Electronic spatial extent (au): = 1585.5758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3849 Y= 1.6898 Z= -1.8593 Tot= 2.5417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6081 YY= -59.8226 ZZ= -66.6276 XY= 4.0460 XZ= -4.6523 YZ= 3.4991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0780 YY= 1.8635 ZZ= -4.9415 XY= 4.0460 XZ= -4.6523 YZ= 3.4991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4002 YYY= -1.3013 ZZZ= 0.8359 XYY= -6.2625 XXY= 6.3067 XXZ= -3.9633 XZZ= 7.5928 YZZ= 0.4370 YYZ= -4.1574 XYZ= 4.7183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.5458 YYYY= -590.0122 ZZZZ= -125.6459 XXXY= 10.0802 XXXZ= -29.2208 YYYX= 2.5746 YYYZ= 9.2832 ZZZX= 3.6544 ZZZY= -1.7911 XXYY= -323.8703 XXZZ= -264.1002 YYZZ= -127.4727 XXYZ= 11.4910 YYXZ= -9.5155 ZZXY= -0.5023 N-N= 5.820372774055D+02 E-N=-2.237621587331D+03 KE= 4.579234637056D+02 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C10H10O1\SCAN-USER-1\19-Nov -2013\0\\# B3LYP/6-31G(d,p) opt freq(vcd) scrf(cpcm,solvent=chloroform ) EmpiricalDispersion=GD3 integral=grid=ultrafine\\Electronic Circular dichroism calculation\\0,1\C,2.7810213189,0.4858000728,-0.2009996065\ C,2.6214048877,-0.8959355678,-0.0756400568\C,1.3486338925,-1.423361899 5,0.1434962074\C,0.2350596129,-0.5819911239,0.2367372867\C,0.392314432 6,0.8127247041,0.1215015702\C,1.672859786,1.3296260017,-0.1003933089\C ,-1.1262736212,-1.1556037265,0.4479821412\C,-2.3091223542,-0.316121052 8,0.1945359671\C,-2.1029551848,1.1180841364,-0.2788820792\C,-0.8081009 46,1.7217580421,0.2925574361\O,-1.9382408888,-1.3465650533,-0.74186688 45\H,3.7668463874,0.9071876807,-0.3750877155\H,3.4802509606,-1.5562076 03,-0.1490764472\H,1.2126688289,-2.4973714376,0.2420410776\H,1.8034079 164,2.4049925926,-0.1913488601\H,-1.1955160221,-1.9808928251,1.1574434 449\H,-3.2236983314,-0.5305153557,0.7481255095\H,-2.9598784448,1.73625 70997,0.0057429227\H,-2.0565821073,1.1058286165,-1.3730066111\H,-0.950 0649237,1.9118815954,1.3658448644\H,-0.6109711997,2.6956821032,-0.1668 198579\\Version=ES64L-G09RevD.01\State=1-A\HF=-462.3099541\RMSD=5.650e -09\RMSF=4.444e-06\Dipole=0.1513316,0.6647341,0.7315826\Quadrupole=2.2 892147,1.3841149,-3.6733296,-3.007718,-3.4597644,-2.6012045\PG=C01 [X( C10H10O1)]\\@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 19 minutes 13.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 02:03:54 2013. 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=-5,75=-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" ----------------------------------------- Electronic Circular dichroism calculation ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7810213189,0.4858000728,-0.2009996065 C,0,2.6214048877,-0.8959355678,-0.0756400568 C,0,1.3486338925,-1.4233618995,0.1434962074 C,0,0.2350596129,-0.5819911239,0.2367372867 C,0,0.3923144326,0.8127247041,0.1215015702 C,0,1.672859786,1.3296260017,-0.1003933089 C,0,-1.1262736212,-1.1556037265,0.4479821412 C,0,-2.3091223542,-0.3161210528,0.1945359671 C,0,-2.1029551848,1.1180841364,-0.2788820792 C,0,-0.808100946,1.7217580421,0.2925574361 O,0,-1.9382408888,-1.3465650533,-0.7418668845 H,0,3.7668463874,0.9071876807,-0.3750877155 H,0,3.4802509606,-1.556207603,-0.1490764472 H,0,1.2126688289,-2.4973714376,0.2420410776 H,0,1.8034079164,2.4049925926,-0.1913488601 H,0,-1.1955160221,-1.9808928251,1.1574434449 H,0,-3.2236983314,-0.5305153557,0.7481255095 H,0,-2.9598784448,1.7362570997,0.0057429227 H,0,-2.0565821073,1.1058286165,-1.3730066111 H,0,-0.9500649237,1.9118815954,1.3658448644 H,0,-0.6109711997,2.6956821032,-0.1668198579 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3965 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.395 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3988 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0871 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4083 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4923 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3986 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.5155 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4724 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.4531 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5243 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.4409 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5387 calculate D2E/DX2 analytically ! ! R20 R(9,18) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(9,19) 1.0952 calculate D2E/DX2 analytically ! ! R22 R(10,20) 1.0992 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0947 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.0444 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1303 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.8252 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5006 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.3424 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.157 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6225 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1249 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.2525 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0895 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 120.2959 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.6129 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7658 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.7607 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.4297 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9736 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 119.7632 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.2628 calculate D2E/DX2 analytically ! ! A19 A(4,7,8) 119.2957 calculate D2E/DX2 analytically ! ! A20 A(4,7,11) 116.382 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 116.1624 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 119.501 calculate D2E/DX2 analytically ! ! A23 A(11,7,16) 113.4393 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 118.7656 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 118.3152 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 115.8622 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 117.1379 calculate D2E/DX2 analytically ! ! A28 A(11,8,17) 113.9056 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 111.5681 calculate D2E/DX2 analytically ! ! A30 A(8,9,18) 110.1705 calculate D2E/DX2 analytically ! ! A31 A(8,9,19) 107.7868 calculate D2E/DX2 analytically ! ! A32 A(10,9,18) 109.9233 calculate D2E/DX2 analytically ! ! A33 A(10,9,19) 109.8634 calculate D2E/DX2 analytically ! ! A34 A(18,9,19) 107.4174 calculate D2E/DX2 analytically ! ! A35 A(5,10,9) 112.9129 calculate D2E/DX2 analytically ! ! A36 A(5,10,20) 108.4374 calculate D2E/DX2 analytically ! ! A37 A(5,10,21) 110.0993 calculate D2E/DX2 analytically ! ! A38 A(9,10,20) 108.7716 calculate D2E/DX2 analytically ! ! A39 A(9,10,21) 110.1653 calculate D2E/DX2 analytically ! ! A40 A(20,10,21) 106.2073 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.3162 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.7544 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.7953 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) 0.1342 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2073 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.5484 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 179.9038 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,15) -0.3404 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0732 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9653 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.8564 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,14) 0.0357 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5732 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 178.9524 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.5338 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,7) -0.9406 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.6732 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -176.9546 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) -178.8557 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,10) 3.5166 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,8) -164.0818 calculate D2E/DX2 analytically ! ! D22 D(3,4,7,11) -96.462 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,16) 41.1307 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,8) 15.4461 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,11) 83.0659 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,16) -139.3414 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.2873 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) 179.9557 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) 177.2992 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,15) -2.4577 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,9) -36.1843 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,20) 84.4248 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,21) -159.7714 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) 146.2528 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,20) -93.1381 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,21) 22.6657 calculate D2E/DX2 analytically ! ! D37 D(4,7,8,9) 0.0549 calculate D2E/DX2 analytically ! ! D38 D(4,7,8,17) -152.4248 calculate D2E/DX2 analytically ! ! D39 D(16,7,8,9) 153.9963 calculate D2E/DX2 analytically ! ! D40 D(16,7,8,17) 1.5166 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -31.7577 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,18) -154.1399 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,19) 88.9403 calculate D2E/DX2 analytically ! ! D44 D(11,8,9,10) -99.975 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,18) 137.6428 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,19) 20.7229 calculate D2E/DX2 analytically ! ! D47 D(17,8,9,10) 121.0422 calculate D2E/DX2 analytically ! ! D48 D(17,8,9,18) -1.3399 calculate D2E/DX2 analytically ! ! D49 D(17,8,9,19) -118.2598 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,5) 48.7046 calculate D2E/DX2 analytically ! ! D51 D(8,9,10,20) -71.7136 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,21) 172.2552 calculate D2E/DX2 analytically ! ! D53 D(18,9,10,5) 171.2286 calculate D2E/DX2 analytically ! ! D54 D(18,9,10,20) 50.8104 calculate D2E/DX2 analytically ! ! D55 D(18,9,10,21) -65.2207 calculate D2E/DX2 analytically ! ! D56 D(19,9,10,5) -70.7714 calculate D2E/DX2 analytically ! ! D57 D(19,9,10,20) 168.8104 calculate D2E/DX2 analytically ! ! D58 D(19,9,10,21) 52.7793 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 2.781021 0.485800 -0.201000 2 6 0 2.621405 -0.895936 -0.075640 3 6 0 1.348634 -1.423362 0.143496 4 6 0 0.235060 -0.581991 0.236737 5 6 0 0.392314 0.812725 0.121502 6 6 0 1.672860 1.329626 -0.100393 7 6 0 -1.126274 -1.155604 0.447982 8 6 0 -2.309122 -0.316121 0.194536 9 6 0 -2.102955 1.118084 -0.278882 10 6 0 -0.808101 1.721758 0.292557 11 8 0 -1.938241 -1.346565 -0.741867 12 1 0 3.766846 0.907188 -0.375088 13 1 0 3.480251 -1.556208 -0.149076 14 1 0 1.212669 -2.497371 0.242041 15 1 0 1.803408 2.404993 -0.191349 16 1 0 -1.195516 -1.980893 1.157443 17 1 0 -3.223698 -0.530515 0.748126 18 1 0 -2.959878 1.736257 0.005743 19 1 0 -2.056582 1.105829 -1.373007 20 1 0 -0.950065 1.911882 1.365845 21 1 0 -0.610971 2.695682 -0.166820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396562 0.000000 3 C 2.411495 1.395043 0.000000 4 C 2.795302 2.427094 1.398802 0.000000 5 C 2.432449 2.815534 2.432101 1.408276 0.000000 6 C 1.396491 2.419396 2.782723 2.415617 1.398650 7 C 4.287463 3.792981 2.507902 1.492275 2.507392 8 C 5.168084 4.971849 3.822011 2.558384 2.928718 9 C 4.925350 5.139763 4.307066 2.936398 2.545569 10 C 3.827922 4.330058 3.816478 2.529538 1.515453 11 O 5.091320 4.630043 3.404895 2.503093 3.292328 12 H 1.086152 2.157072 3.398256 3.881430 3.412183 13 H 2.159031 1.085803 2.155699 3.410164 3.901334 14 H 3.399313 2.156399 1.087058 2.150449 3.412367 15 H 2.153862 3.402739 3.869785 3.400742 2.150437 16 H 4.872657 4.155299 2.794929 2.202538 3.376193 17 H 6.163635 5.914165 4.697763 3.496738 3.908005 18 H 5.879142 6.171368 5.344665 3.954145 3.479010 19 H 5.016019 5.251074 4.504673 3.269806 2.883844 20 H 4.290654 4.766247 4.231076 2.983087 2.135069 21 H 4.048501 4.832834 4.571966 3.409071 2.152961 6 7 8 9 10 6 C 0.000000 7 C 3.783151 0.000000 8 C 4.318755 1.472446 0.000000 9 C 3.785946 2.579127 1.524327 0.000000 10 C 2.542311 2.899069 2.532908 1.538705 0.000000 11 O 4.540213 1.453099 1.440909 2.513162 3.429556 12 H 2.153762 5.373563 6.224014 5.874377 4.694616 13 H 3.405447 4.662299 5.930660 6.192001 5.415724 14 H 3.869748 2.704331 4.142840 4.933178 4.678367 15 H 1.087074 4.655064 4.946339 4.113814 2.742436 16 H 4.557331 1.090519 2.222335 3.534139 3.822008 17 H 5.306260 2.209075 1.090356 2.242474 3.333975 18 H 4.651761 3.452614 2.161338 1.094288 2.170857 19 H 3.946944 3.048860 2.131410 1.095175 2.170755 20 H 3.060819 3.206710 2.860594 2.159722 1.099203 21 H 2.662030 3.933945 3.476385 2.174256 1.094722 11 12 13 14 15 11 O 0.000000 12 H 6.145075 0.000000 13 H 5.454851 2.490288 0.000000 14 H 3.495806 4.300662 2.486100 0.000000 15 H 5.327025 2.476342 4.301709 4.956811 0.000000 16 H 2.135741 5.942617 4.873412 2.627559 5.481676 17 H 2.130356 7.224702 6.841049 4.879139 5.896746 18 H 3.332635 6.788315 7.234608 5.948916 4.814037 19 H 2.535069 5.911651 6.264261 5.126347 4.240715 20 H 4.004549 5.127330 5.826691 5.038042 3.201503 21 H 4.293261 4.733643 5.900591 5.519115 2.431939 16 17 18 19 20 16 H 0.000000 17 H 2.526788 0.000000 18 H 4.272773 2.399790 0.000000 19 H 4.083193 2.922154 1.764748 0.000000 20 H 3.906068 3.393566 2.433120 3.061929 0.000000 21 H 4.895479 4.251096 2.543155 2.464206 1.754534 21 21 H 0.000000 Stoichiometry C10H10O Framework group C1[X(C10H10O)] Deg. of freedom 57 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 -2.781383 0.484780 0.200663 2 6 0 -2.621214 -0.896872 0.075088 3 6 0 -1.348194 -1.423775 -0.143866 4 6 0 -0.234920 -0.581963 -0.236711 5 6 0 -0.392731 0.812672 -0.121257 6 6 0 -1.673521 1.329045 0.100452 7 6 0 1.126678 -1.155020 -0.447762 8 6 0 2.309151 -0.315133 -0.193905 9 6 0 2.102335 1.118908 0.279728 10 6 0 0.807376 1.722193 -0.291885 11 8 0 1.938457 -1.345888 0.742230 12 1 0 -3.767407 0.905761 0.374612 13 1 0 -3.479825 -1.557484 0.148217 14 1 0 -1.211799 -2.497714 -0.242575 15 1 0 -1.804498 2.404346 0.191574 16 1 0 1.196389 -1.980154 -1.157358 17 1 0 3.223930 -0.529079 -0.747334 18 1 0 2.959085 1.737459 -0.004598 19 1 0 2.055727 1.106436 1.373840 20 1 0 0.949502 1.912565 -1.365107 21 1 0 0.609775 2.695958 0.167625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693064 0.9861867 0.7296861 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0531400007 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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 = 582.0372774055 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= 21. 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= 215 RedAO= T EigKep= 4.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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=275853222. 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= 8078643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1627 32. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1265 633. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309954077 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 215 NOA= 39 NOB= 39 NVA= 176 NVB= 176 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=277046678. 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= 2.29D-13 3.33D-08 XBig12= 2.09D+01 1.33D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 2.29D-13 3.33D-08 XBig12= 4.55D-02 1.08D-01. 3 vectors produced by pass 2 Test12= 2.29D-13 3.33D-08 XBig12= 1.55D-04 3.32D-03. 3 vectors produced by pass 3 Test12= 2.29D-13 3.33D-08 XBig12= 2.58D-07 1.69D-04. 3 vectors produced by pass 4 Test12= 2.29D-13 3.33D-08 XBig12= 5.02D-10 6.69D-06. 3 vectors produced by pass 5 Test12= 2.29D-13 3.33D-08 XBig12= 1.25D-12 3.32D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 68.3905 Anisotropy = 167.6476 XX= -12.1397 YX= 27.5897 ZX= 30.1641 XY= 25.7107 YY= 42.1265 ZY= -13.6290 XZ= 28.9286 YZ= -9.7800 ZZ= 175.1847 Eigenvalues: -28.0086 53.0246 180.1555 2 C Isotropic = 70.4034 Anisotropy = 165.3144 XX= 7.1496 YX= -40.2175 ZX= 21.8583 XY= -40.3002 YY= 26.5493 ZY= -5.5614 XZ= 19.9889 YZ= -3.0139 ZZ= 177.5115 Eigenvalues: -25.5122 56.1095 180.6131 3 C Isotropic = 65.4856 Anisotropy = 162.4136 XX= 55.9989 YX= 8.3689 ZX= 17.2170 XY= 10.0539 YY= -29.9323 ZY= -17.0862 XZ= 13.1612 YZ= -19.1494 ZZ= 170.3901 Eigenvalues: -32.8208 55.5162 173.7613 4 C Isotropic = 61.8045 Anisotropy = 175.4032 XX= -9.8460 YX= 18.8501 ZX= 27.2781 XY= 18.6019 YY= 22.3534 ZY= -12.0600 XZ= 36.2032 YZ= -11.6761 ZZ= 172.9061 Eigenvalues: -24.2391 30.9126 178.7400 5 C Isotropic = 56.7614 Anisotropy = 181.9697 XX= -3.9693 YX= -28.5740 ZX= 28.2303 XY= -24.2784 YY= 2.6417 ZY= -8.1631 XZ= 31.7846 YZ= -15.3870 ZZ= 171.6119 Eigenvalues: -28.4649 20.6746 178.0746 6 C Isotropic = 68.6197 Anisotropy = 150.2451 XX= 63.0854 YX= 9.2620 ZX= 16.8593 XY= 6.4555 YY= -21.4545 ZY= -13.3658 XZ= 24.1489 YZ= -10.6119 ZZ= 164.2281 Eigenvalues: -23.2217 60.2976 168.7830 7 C Isotropic = 139.9807 Anisotropy = 52.3464 XX= 128.0831 YX= -29.9917 ZX= -13.0727 XY= -37.4776 YY= 140.0508 ZY= -0.1574 XZ= -13.0995 YZ= 9.8536 ZZ= 151.8082 Eigenvalues: 98.8651 146.1987 174.8783 8 C Isotropic = 139.3317 Anisotropy = 51.7668 XX= 114.6515 YX= -37.3363 ZX= -11.4432 XY= -30.3425 YY= 151.3727 ZY= 1.1228 XZ= -13.7135 YZ= -0.0145 ZZ= 151.9709 Eigenvalues: 92.6265 151.5257 173.8429 9 C Isotropic = 163.1289 Anisotropy = 23.1570 XX= 153.6058 YX= -5.2882 ZX= -0.4289 XY= -2.5838 YY= 177.9293 ZY= 3.8322 XZ= -3.9553 YZ= -3.3467 ZZ= 157.8515 Eigenvalues: 152.1843 158.6355 178.5669 10 C Isotropic = 161.9979 Anisotropy = 16.1379 XX= 170.2112 YX= 1.0397 ZX= 2.2618 XY= 7.3275 YY= 165.8761 ZY= 0.3451 XZ= -2.6778 YZ= 0.9656 ZZ= 149.9065 Eigenvalues: 149.8722 163.3650 172.7565 11 O Isotropic = 243.8833 Anisotropy = 162.6838 XX= 320.2962 YX= 7.9142 ZX= -51.2735 XY= -9.2960 YY= 278.4548 ZY= 120.0106 XZ= -9.5824 YZ= 115.9579 ZZ= 132.8988 Eigenvalues: 64.3539 314.9568 352.3391 12 H Isotropic = 24.3549 Anisotropy = 4.2802 XX= 25.3549 YX= 1.1612 ZX= -0.5123 XY= 0.9391 YY= 26.6131 ZY= 0.2634 XZ= -0.5847 YZ= 0.4421 ZZ= 21.0967 Eigenvalues: 20.9842 24.8721 27.2084 13 H Isotropic = 24.3589 Anisotropy = 4.2512 XX= 25.9615 YX= -1.0465 ZX= -0.7120 XY= -1.1272 YY= 25.9621 ZY= 0.5340 XZ= -0.7410 YZ= 0.6531 ZZ= 21.1529 Eigenvalues: 21.0065 24.8771 27.1930 14 H Isotropic = 24.1281 Anisotropy = 7.1990 XX= 28.4098 YX= 1.8341 ZX= -0.5854 XY= 1.4128 YY= 23.3256 ZY= 0.0536 XZ= -0.6578 YZ= -0.0751 ZZ= 20.6489 Eigenvalues: 20.5936 22.8632 28.9274 15 H Isotropic = 24.4897 Anisotropy = 6.8491 XX= 28.9016 YX= -0.1784 ZX= -1.1107 XY= 0.2768 YY= 23.6846 ZY= 0.0757 XZ= -1.1341 YZ= 0.4247 ZZ= 20.8829 Eigenvalues: 20.7070 23.7064 29.0557 16 H Isotropic = 28.1889 Anisotropy = 11.7145 XX= 26.6422 YX= -3.8109 ZX= -1.3277 XY= 1.1958 YY= 29.4978 ZY= 6.1260 XZ= 0.2335 YZ= 7.5251 ZZ= 28.4266 Eigenvalues: 22.0626 26.5055 35.9986 17 H Isotropic = 28.2668 Anisotropy = 11.9884 XX= 31.3419 YX= 0.2471 ZX= -5.4785 XY= -4.4476 YY= 27.8555 ZY= 2.1351 XZ= -7.2364 YZ= 0.9873 ZZ= 25.6029 Eigenvalues: 21.4923 27.0489 36.2590 18 H Isotropic = 29.5415 Anisotropy = 9.2677 XX= 33.0445 YX= 2.7746 ZX= -0.5392 XY= 4.1721 YY= 31.0995 ZY= -0.6762 XZ= -0.4374 YZ= -0.2832 ZZ= 24.4803 Eigenvalues: 24.4375 28.4670 35.7200 19 H Isotropic = 29.8788 Anisotropy = 7.6665 XX= 26.9645 YX= -1.2406 ZX= 1.4457 XY= -0.0646 YY= 29.5904 ZY= 2.6194 XZ= 3.7994 YZ= 2.5485 ZZ= 33.0816 Eigenvalues: 25.3725 29.2742 34.9898 20 H Isotropic = 28.8043 Anisotropy = 7.6655 XX= 27.8900 YX= 0.0688 ZX= 0.0369 XY= 0.3333 YY= 28.0940 ZY= -4.0636 XZ= -2.5579 YZ= -4.5085 ZZ= 30.4289 Eigenvalues: 24.6991 27.7992 33.9146 21 H Isotropic = 29.4804 Anisotropy = 9.0611 XX= 29.8616 YX= -1.6049 ZX= -0.2579 XY= -2.6463 YY= 34.0717 ZY= 2.3086 XZ= -0.1629 YZ= 2.8872 ZZ= 24.5080 Eigenvalues: 23.8297 29.0904 35.5212 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 22 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=111111111111111111111 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=277047200. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 66. 63 vectors produced by pass 0 Test12= 1.04D-14 1.52D-09 XBig12= 1.33D+02 5.68D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.04D-14 1.52D-09 XBig12= 1.82D+01 7.55D-01. 63 vectors produced by pass 2 Test12= 1.04D-14 1.52D-09 XBig12= 1.46D-01 5.08D-02. 63 vectors produced by pass 3 Test12= 1.04D-14 1.52D-09 XBig12= 4.02D-04 2.04D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 6.01D-07 7.72D-05. 39 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 6.10D-10 2.52D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 4.75D-13 8.08D-08. 3 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 4.98D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 66 vectors. Isotropic polarizability for W= 0.000000 121.56 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.492197D+01 -0.409512D+01 -0.169199D+02 2 0.281189D+02 -0.612624D+01 0.271038D+02 3 -0.395596D+01 0.578007D+02 0.110145D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.142984D+01 0.352403D+00 -0.450120D+02 2 0.239494D+02 -0.505506D+01 -0.178502D+02 3 0.356061D+02 0.159782D+03 0.362522D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.215493D+01 -0.296823D+01 0.404325D+01 2 -0.296823D+01 0.174794D+01 -0.348465D+01 3 0.404325D+01 -0.348465D+01 0.304171D+00 OR G Eigenvalues: -5.1730 -2.0899 7.1600 Iso= 0.0343 Eigenvectors: (1) 0.823151 0.069270 -0.563581 (2) 0.321887 0.760723 0.563640 (3) -0.467773 0.645370 -0.603892 w= 0.000000 a.u., Optical Rotation Beta= 0.0343 au. Molar Mass = 146.1884 grams/mole, [Alpha]D (static) = 9.06 deg. AAT (total): -0.0613 -0.0780 -0.2093 -0.0529 0.0726 -0.4217 -0.2138 -0.5908 -0.0373 0.0652 -0.0815 0.0825 -0.0402 0.0442 -0.1193 0.3565 -0.5450 -0.1321 0.1629 -0.0225 0.4529 -0.0493 -0.0320 0.0450 0.5556 -0.0420 -0.1587 0.0644 0.1202 0.3030 0.0175 -0.0525 0.5217 0.1410 0.2132 0.0290 -0.0932 0.0536 -0.6892 0.1599 -0.0827 0.4438 -0.1836 0.2160 0.3023 -0.1093 0.0247 -0.1192 0.0385 0.0233 -0.0532 -0.5615 -0.2168 0.0783 -0.0497 -0.0573 0.3218 0.0300 -0.0490 -0.1961 -0.2327 0.0988 0.1771 0.0403 0.1334 -0.0345 -0.1457 0.0520 0.7131 0.0646 -0.4014 -0.1541 0.0135 -0.1115 0.1410 0.0423 0.0682 -0.0002 -0.1281 -0.0489 -0.1214 -0.0439 0.1499 0.0830 -0.0655 0.0135 -0.0879 -0.1733 0.1649 -0.0672 -0.1483 -0.1181 -0.5296 0.2807 -0.0031 -0.6233 0.7457 0.8790 0.1418 -0.0106 0.0263 -0.0894 -0.0127 -0.0038 -0.1218 -0.0285 0.0351 0.0242 0.0125 0.0108 0.1237 -0.0126 0.0122 -0.0773 0.0210 0.0574 -0.0115 0.0245 -0.0056 0.1159 0.0010 -0.0154 0.1075 0.0435 0.0937 -0.0034 -0.0259 0.0148 -0.1378 -0.0040 -0.0189 0.0866 -0.0540 0.0792 0.0508 0.0348 -0.0373 0.0292 0.0532 0.0344 -0.0466 -0.0513 -0.0016 -0.0453 0.0263 -0.1032 -0.0213 0.0182 -0.0002 -0.0820 -0.0109 -0.0666 -0.0517 0.0334 -0.1089 -0.0218 0.0779 -0.0420 0.0260 0.0573 -0.0988 0.0171 0.0061 0.1237 0.0306 -0.1634 -0.0177 -0.0529 -0.0975 0.1993 -0.0028 0.0374 -0.1662 0.0707 0.1651 -0.0136 0.0518 -0.1707 0.0462 -0.0067 0.0054 0.0722 -0.0450 -0.1743 0.0282 -0.1356 0.0628 -0.0080 -0.0220 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15454 -10.24030 -10.23944 -10.19898 -10.19552 Alpha occ. eigenvalues -- -10.19172 -10.19164 -10.19132 -10.18974 -10.18892 Alpha occ. eigenvalues -- -10.18886 -1.06274 -0.86102 -0.79764 -0.75910 Alpha occ. eigenvalues -- -0.73770 -0.68064 -0.64199 -0.60864 -0.59895 Alpha occ. eigenvalues -- -0.54346 -0.51708 -0.49726 -0.46337 -0.45565 Alpha occ. eigenvalues -- -0.43957 -0.43307 -0.41027 -0.40760 -0.39032 Alpha occ. eigenvalues -- -0.37232 -0.36142 -0.35264 -0.33406 -0.32767 Alpha occ. eigenvalues -- -0.29813 -0.26720 -0.24959 -0.23961 Alpha virt. eigenvalues -- -0.01326 -0.00307 0.08859 0.10282 0.10962 Alpha virt. eigenvalues -- 0.11695 0.13463 0.14570 0.15368 0.16173 Alpha virt. eigenvalues -- 0.17433 0.17739 0.19814 0.20532 0.20604 Alpha virt. eigenvalues -- 0.22103 0.23588 0.26401 0.28980 0.30577 Alpha virt. eigenvalues -- 0.31834 0.33795 0.37224 0.40365 0.47126 Alpha virt. eigenvalues -- 0.50939 0.51355 0.51791 0.52757 0.54561 Alpha virt. eigenvalues -- 0.54995 0.55985 0.56584 0.58584 0.59508 Alpha virt. eigenvalues -- 0.60489 0.61072 0.61581 0.62057 0.62765 Alpha virt. eigenvalues -- 0.65207 0.65302 0.69140 0.70464 0.72715 Alpha virt. eigenvalues -- 0.74237 0.77421 0.79129 0.80431 0.81557 Alpha virt. eigenvalues -- 0.81811 0.82803 0.83202 0.85295 0.86826 Alpha virt. eigenvalues -- 0.88241 0.89494 0.90465 0.90958 0.92393 Alpha virt. eigenvalues -- 0.93943 0.95474 0.98270 1.00437 1.04832 Alpha virt. eigenvalues -- 1.05692 1.07570 1.12163 1.15436 1.16109 Alpha virt. eigenvalues -- 1.18546 1.22063 1.23963 1.30661 1.31552 Alpha virt. eigenvalues -- 1.35201 1.37052 1.40114 1.40674 1.41777 Alpha virt. eigenvalues -- 1.43478 1.45783 1.51701 1.56249 1.59808 Alpha virt. eigenvalues -- 1.62286 1.67741 1.69189 1.71513 1.76830 Alpha virt. eigenvalues -- 1.77520 1.78778 1.79151 1.83072 1.83908 Alpha virt. eigenvalues -- 1.85373 1.87490 1.88403 1.89344 1.91510 Alpha virt. eigenvalues -- 1.95441 1.98278 1.98598 2.00179 2.03007 Alpha virt. eigenvalues -- 2.03281 2.06623 2.08173 2.09811 2.10756 Alpha virt. eigenvalues -- 2.13490 2.14127 2.18929 2.20806 2.23251 Alpha virt. eigenvalues -- 2.25573 2.28897 2.29292 2.31890 2.34027 Alpha virt. eigenvalues -- 2.35239 2.38440 2.40528 2.41947 2.42260 Alpha virt. eigenvalues -- 2.44025 2.46446 2.47498 2.47917 2.52791 Alpha virt. eigenvalues -- 2.53825 2.56152 2.56745 2.59561 2.60966 Alpha virt. eigenvalues -- 2.62459 2.63095 2.65322 2.68248 2.69666 Alpha virt. eigenvalues -- 2.74131 2.74404 2.76134 2.81943 2.83527 Alpha virt. eigenvalues -- 2.85377 2.87722 2.91053 2.93537 2.96974 Alpha virt. eigenvalues -- 3.01690 3.05099 3.08047 3.20913 3.23959 Alpha virt. eigenvalues -- 3.26378 3.27705 3.31507 3.33566 3.35136 Alpha virt. eigenvalues -- 3.44516 3.47791 3.49303 3.55188 3.84305 Alpha virt. eigenvalues -- 3.85444 4.12792 4.15703 4.16762 4.32231 Alpha virt. eigenvalues -- 4.41231 4.42161 4.54266 4.57792 4.68926 Alpha virt. eigenvalues -- 4.85966 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848366 0.537339 -0.030181 -0.042249 -0.026847 0.508149 2 C 0.537339 4.853481 0.503812 -0.019615 -0.038986 -0.029602 3 C -0.030181 0.503812 4.980067 0.498111 -0.036970 -0.059810 4 C -0.042249 -0.019615 0.498111 4.787302 0.530796 -0.019623 5 C -0.026847 -0.038986 -0.036970 0.530796 4.811917 0.515757 6 C 0.508149 -0.029602 -0.059810 -0.019623 0.515757 4.952895 7 C -0.000162 0.006866 -0.068892 0.359503 -0.039404 0.008871 8 C 0.000014 -0.000242 0.004946 -0.012181 -0.022635 0.000343 9 C -0.000200 0.000020 0.000156 -0.010711 -0.033675 0.002499 10 C 0.007176 -0.000306 0.009473 -0.053360 0.341832 -0.060991 11 O -0.000005 0.000043 -0.002133 -0.043487 0.003789 -0.000008 12 H 0.368762 -0.040210 0.004355 0.000945 0.003651 -0.036393 13 H -0.039653 0.368877 -0.035907 0.003341 0.001020 0.004172 14 H 0.004449 -0.041388 0.368372 -0.041405 0.004610 0.000629 15 H -0.043751 0.004578 0.000581 0.005202 -0.039297 0.367218 16 H -0.000001 0.000044 -0.007630 -0.043948 0.004819 -0.000156 17 H 0.000000 0.000002 -0.000158 -0.000038 0.000991 0.000002 18 H 0.000002 0.000000 0.000003 0.000100 0.004478 -0.000132 19 H -0.000007 -0.000010 -0.000041 0.001761 -0.002463 0.000268 20 H -0.000240 0.000048 -0.000141 -0.003237 -0.032092 -0.001556 21 H 0.000166 0.000003 -0.000134 0.004349 -0.034665 -0.004859 7 8 9 10 11 12 1 C -0.000162 0.000014 -0.000200 0.007176 -0.000005 0.368762 2 C 0.006866 -0.000242 0.000020 -0.000306 0.000043 -0.040210 3 C -0.068892 0.004946 0.000156 0.009473 -0.002133 0.004355 4 C 0.359503 -0.012181 -0.010711 -0.053360 -0.043487 0.000945 5 C -0.039404 -0.022635 -0.033675 0.341832 0.003789 0.003651 6 C 0.008871 0.000343 0.002499 -0.060991 -0.000008 -0.036393 7 C 4.964388 0.302114 -0.036999 -0.027058 0.141516 0.000007 8 C 0.302114 4.857691 0.372881 -0.031462 0.135434 0.000000 9 C -0.036999 0.372881 4.957747 0.355908 -0.029686 0.000002 10 C -0.027058 -0.031462 0.355908 5.036499 -0.001442 -0.000162 11 O 0.141516 0.135434 -0.029686 -0.001442 8.336479 0.000000 12 H 0.000007 0.000000 0.000002 -0.000162 0.000000 0.611715 13 H -0.000176 0.000002 0.000000 0.000008 0.000001 -0.005507 14 H -0.007563 0.000110 0.000002 -0.000170 0.000275 -0.000187 15 H -0.000172 0.000001 0.000155 -0.009660 0.000002 -0.005678 16 H 0.378810 -0.030565 0.002255 -0.000431 -0.029072 0.000000 17 H -0.019909 0.376302 -0.048004 0.002136 -0.026476 0.000000 18 H 0.003051 -0.029503 0.359806 -0.029178 0.002458 0.000000 19 H 0.000134 -0.033799 0.372331 -0.033501 -0.000964 0.000000 20 H 0.001044 -0.003584 -0.038368 0.374710 -0.000116 0.000003 21 H 0.000578 0.004329 -0.029256 0.372777 -0.000149 -0.000008 13 14 15 16 17 18 1 C -0.039653 0.004449 -0.043751 -0.000001 0.000000 0.000002 2 C 0.368877 -0.041388 0.004578 0.000044 0.000002 0.000000 3 C -0.035907 0.368372 0.000581 -0.007630 -0.000158 0.000003 4 C 0.003341 -0.041405 0.005202 -0.043948 -0.000038 0.000100 5 C 0.001020 0.004610 -0.039297 0.004819 0.000991 0.004478 6 C 0.004172 0.000629 0.367218 -0.000156 0.000002 -0.000132 7 C -0.000176 -0.007563 -0.000172 0.378810 -0.019909 0.003051 8 C 0.000002 0.000110 0.000001 -0.030565 0.376302 -0.029503 9 C 0.000000 0.000002 0.000155 0.002255 -0.048004 0.359806 10 C 0.000008 -0.000170 -0.009660 -0.000431 0.002136 -0.029178 11 O 0.000001 0.000275 0.000002 -0.029072 -0.026476 0.002458 12 H -0.005507 -0.000187 -0.005678 0.000000 0.000000 0.000000 13 H 0.610517 -0.005336 -0.000184 0.000000 0.000000 0.000000 14 H -0.005336 0.615189 0.000019 0.003616 0.000000 0.000000 15 H -0.000184 0.000019 0.622233 0.000003 0.000000 -0.000005 16 H 0.000000 0.003616 0.000003 0.609965 -0.001356 0.000029 17 H 0.000000 0.000000 0.000000 -0.001356 0.606409 -0.004664 18 H 0.000000 0.000000 -0.000005 0.000029 -0.004664 0.622179 19 H 0.000000 0.000001 -0.000014 -0.000113 0.003823 -0.029356 20 H 0.000000 0.000002 0.000407 -0.000042 0.000385 -0.005260 21 H 0.000000 0.000003 0.005360 -0.000004 -0.000176 -0.001587 19 20 21 1 C -0.000007 -0.000240 0.000166 2 C -0.000010 0.000048 0.000003 3 C -0.000041 -0.000141 -0.000134 4 C 0.001761 -0.003237 0.004349 5 C -0.002463 -0.032092 -0.034665 6 C 0.000268 -0.001556 -0.004859 7 C 0.000134 0.001044 0.000578 8 C -0.033799 -0.003584 0.004329 9 C 0.372331 -0.038368 -0.029256 10 C -0.033501 0.374710 0.372777 11 O -0.000964 -0.000116 -0.000149 12 H 0.000000 0.000003 -0.000008 13 H 0.000000 0.000000 0.000000 14 H 0.000001 0.000002 0.000003 15 H -0.000014 0.000407 0.005360 16 H -0.000113 -0.000042 -0.000004 17 H 0.003823 0.000385 -0.000176 18 H -0.029356 -0.005260 -0.001587 19 H 0.599056 0.005686 -0.006099 20 H 0.005686 0.611029 -0.034278 21 H -0.006099 -0.034278 0.611471 Mulliken charges: 1 1 C -0.091126 2 C -0.104754 3 C -0.127880 4 C 0.098444 5 C 0.083372 6 C -0.147673 7 C 0.033453 8 C 0.109804 9 C -0.196863 10 C -0.252799 11 O -0.486461 12 H 0.098705 13 H 0.098825 14 H 0.098774 15 H 0.093002 16 H 0.113779 17 H 0.110732 18 H 0.107579 19 H 0.123306 20 H 0.125601 21 H 0.112178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007579 2 C -0.005928 3 C -0.029106 4 C 0.098444 5 C 0.083372 6 C -0.054671 7 C 0.147232 8 C 0.220536 9 C 0.034023 10 C -0.015020 11 O -0.486461 APT charges: 1 1 C 0.000229 2 C -0.065732 3 C 0.000250 4 C -0.090860 5 C 0.049687 6 C -0.057773 7 C 0.486595 8 C 0.390185 9 C 0.090145 10 C 0.148720 11 O -0.722937 12 H 0.015723 13 H 0.016488 14 H 0.022793 15 H 0.015891 16 H -0.057835 17 H -0.058936 18 H -0.048151 19 H -0.024415 20 H -0.066375 21 H -0.043694 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015952 2 C -0.049244 3 C 0.023043 4 C -0.090860 5 C 0.049687 6 C -0.041881 7 C 0.428760 8 C 0.331249 9 C 0.017580 10 C 0.038651 11 O -0.722937 Electronic spatial extent (au): = 1585.5758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3849 Y= 1.6898 Z= -1.8593 Tot= 2.5417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.6081 YY= -59.8226 ZZ= -66.6276 XY= 4.0460 XZ= -4.6524 YZ= 3.4991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0780 YY= 1.8635 ZZ= -4.9415 XY= 4.0460 XZ= -4.6524 YZ= 3.4991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4003 YYY= -1.3013 ZZZ= 0.8359 XYY= -6.2625 XXY= 6.3067 XXZ= -3.9633 XZZ= 7.5928 YZZ= 0.4370 YYZ= -4.1574 XYZ= 4.7183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.5454 YYYY= -590.0121 ZZZZ= -125.6459 XXXY= 10.0802 XXXZ= -29.2208 YYYX= 2.5746 YYYZ= 9.2833 ZZZX= 3.6544 ZZZY= -1.7911 XXYY= -323.8703 XXZZ= -264.1001 YYZZ= -127.4727 XXYZ= 11.4910 YYXZ= -9.5156 ZZXY= -0.5023 N-N= 5.820372774055D+02 E-N=-2.237621596619D+03 KE= 4.579234658754D+02 Exact polarizability: 160.454 5.998 137.077 -8.835 5.609 67.142 Approx polarizability: 190.293 4.880 177.830 -10.228 4.786 89.121 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 --- -3.0628 -0.0005 0.0004 0.0005 3.8574 6.4981 Low frequencies --- 101.6688 121.5819 222.8289 Diagonal vibrational polarizability: 11.1612381 6.1932571 8.5022270 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 -- 101.6636 121.5806 222.8289 Red. masses -- 3.0292 4.2326 2.7506 Frc consts -- 0.0184 0.0369 0.0805 IR Inten -- 1.7308 2.6102 3.4378 Dip. str. -- 67.9190 85.6467 61.5478 Rot. str. -- -15.9496 2.8952 30.2775 E-M angle -- 140.4597 82.1290 7.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.07 -0.03 0.22 -0.01 0.04 0.04 2 6 0.03 0.00 0.14 0.06 -0.02 0.06 -0.06 0.06 -0.14 3 6 0.03 0.00 0.13 0.03 0.00 -0.16 -0.06 0.01 -0.05 4 6 0.01 0.02 -0.01 0.01 0.01 -0.20 -0.01 -0.04 0.10 5 6 -0.01 0.02 -0.11 0.02 0.01 -0.12 0.00 -0.03 0.06 6 6 -0.01 0.03 -0.14 0.05 -0.02 0.10 0.03 0.01 0.13 7 6 0.01 0.04 -0.08 0.03 0.02 -0.07 0.02 -0.01 0.07 8 6 -0.01 0.04 0.04 0.00 0.00 0.15 0.00 0.05 0.00 9 6 -0.11 -0.03 0.20 -0.05 0.03 0.04 -0.09 0.02 0.05 10 6 0.01 0.00 -0.05 0.02 -0.02 -0.17 -0.01 -0.07 -0.17 11 8 0.04 -0.12 -0.12 -0.21 0.03 0.10 0.16 -0.01 -0.02 12 1 0.00 0.01 -0.04 0.10 -0.06 0.43 0.00 0.07 0.04 13 1 0.05 -0.01 0.26 0.07 -0.03 0.13 -0.10 0.09 -0.30 14 1 0.05 0.00 0.23 0.03 0.01 -0.23 -0.11 0.00 -0.12 15 1 -0.03 0.03 -0.23 0.06 -0.02 0.21 0.08 0.01 0.18 16 1 0.02 0.15 -0.21 0.14 0.01 -0.05 0.02 0.01 0.04 17 1 -0.01 0.17 -0.01 0.10 -0.05 0.33 -0.05 0.15 -0.12 18 1 -0.04 0.02 0.50 -0.01 0.00 0.10 -0.05 0.06 0.24 19 1 -0.40 -0.18 0.19 -0.19 0.11 0.03 -0.31 -0.03 0.04 20 1 0.19 -0.08 -0.04 0.13 -0.19 -0.19 0.04 -0.43 -0.23 21 1 -0.03 0.04 -0.14 0.00 0.05 -0.34 -0.01 0.07 -0.49 4 5 6 A A A Frequencies -- 314.7983 365.1784 408.2929 Red. masses -- 3.5043 4.0451 2.8420 Frc consts -- 0.2046 0.3178 0.2791 IR Inten -- 2.9578 2.3818 1.9110 Dip. str. -- 37.4837 26.0204 18.6725 Rot. str. -- -18.7735 -8.1160 -7.1201 E-M angle -- 129.2410 107.2514 132.4212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.12 -0.03 -0.10 0.12 0.09 -0.01 -0.06 2 6 0.06 -0.07 -0.08 0.06 -0.07 -0.03 0.06 0.00 -0.09 3 6 0.12 0.01 0.14 0.09 0.10 -0.13 0.07 -0.02 0.13 4 6 0.02 0.11 0.10 0.02 0.17 0.07 0.02 0.00 -0.03 5 6 0.00 0.09 0.14 -0.06 0.19 -0.06 0.05 0.02 -0.08 6 6 -0.05 0.01 0.13 -0.14 0.05 -0.06 0.10 -0.01 0.13 7 6 -0.04 0.10 -0.07 -0.06 -0.03 0.15 -0.05 -0.09 0.01 8 6 0.00 -0.03 0.06 0.00 -0.12 -0.05 -0.10 -0.02 -0.13 9 6 0.05 0.01 -0.04 -0.03 -0.12 -0.04 -0.13 -0.07 0.00 10 6 0.05 -0.01 -0.10 0.03 0.09 -0.05 -0.01 0.09 -0.01 11 8 -0.16 -0.10 -0.05 0.10 -0.08 0.06 -0.06 0.10 0.03 12 1 -0.08 -0.13 -0.32 -0.05 -0.21 0.29 0.08 0.00 -0.10 13 1 0.08 -0.11 -0.22 0.12 -0.16 -0.04 0.03 0.02 -0.17 14 1 0.23 0.02 0.19 0.21 0.12 -0.25 0.12 -0.03 0.30 15 1 -0.14 0.00 0.16 -0.29 0.04 -0.10 0.11 -0.02 0.31 16 1 -0.12 0.18 -0.18 -0.24 -0.09 0.22 -0.07 -0.20 0.14 17 1 0.02 -0.10 0.12 -0.07 -0.12 -0.16 -0.09 -0.02 -0.11 18 1 0.06 -0.05 -0.15 0.03 -0.14 0.13 -0.03 -0.05 0.33 19 1 0.09 0.16 -0.04 -0.16 -0.22 -0.04 -0.37 -0.32 -0.01 20 1 0.01 -0.32 -0.16 0.05 0.15 -0.04 0.00 0.31 0.03 21 1 0.15 0.13 -0.36 0.19 0.09 0.03 -0.04 -0.01 0.20 7 8 9 A A A Frequencies -- 431.5307 471.1946 494.3782 Red. masses -- 3.5875 4.5520 4.1066 Frc consts -- 0.3936 0.5955 0.5914 IR Inten -- 6.2363 3.8934 4.9722 Dip. str. -- 57.6535 32.9639 40.1231 Rot. str. -- 0.4207 9.8803 -7.5920 E-M angle -- 87.0802 34.6437 126.5856 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.20 -0.02 0.05 -0.02 0.09 -0.09 2 6 -0.04 -0.08 0.06 0.09 -0.03 0.03 0.16 0.09 0.13 3 6 -0.04 -0.04 -0.05 0.02 -0.08 -0.13 0.11 0.05 -0.11 4 6 -0.08 0.02 0.01 0.00 -0.05 0.21 0.10 0.01 -0.03 5 6 0.02 0.02 0.08 0.12 -0.03 0.14 -0.06 -0.03 0.24 6 6 -0.01 -0.02 -0.05 0.14 0.01 -0.15 -0.04 0.09 0.00 7 6 -0.09 0.08 0.00 -0.13 -0.03 0.05 0.08 -0.05 -0.07 8 6 0.00 0.03 -0.15 -0.22 0.07 -0.01 0.06 -0.06 -0.05 9 6 0.12 -0.08 0.12 -0.07 0.11 -0.01 -0.16 -0.10 -0.05 10 6 0.17 -0.11 0.02 -0.02 0.09 -0.01 -0.16 -0.11 0.02 11 8 -0.06 0.24 -0.01 -0.09 -0.06 -0.04 -0.03 0.06 0.04 12 1 0.00 -0.05 -0.06 0.21 0.00 0.03 -0.09 0.00 -0.28 13 1 -0.04 -0.07 0.12 0.02 0.05 -0.02 0.21 0.04 0.23 14 1 0.00 -0.02 -0.13 0.02 -0.05 -0.45 0.02 0.06 -0.26 15 1 -0.09 -0.02 -0.13 0.09 0.03 -0.47 0.02 0.11 -0.19 16 1 -0.11 -0.03 0.12 -0.17 0.06 -0.06 0.04 -0.16 0.05 17 1 -0.06 -0.05 -0.22 -0.27 0.09 -0.10 0.16 -0.05 0.11 18 1 0.14 -0.01 0.35 0.00 -0.01 -0.07 -0.21 0.02 0.10 19 1 -0.02 -0.36 0.11 -0.04 0.18 -0.01 -0.25 -0.23 -0.06 20 1 0.26 -0.42 -0.03 -0.09 0.01 -0.03 -0.31 -0.27 -0.03 21 1 0.21 0.03 -0.26 -0.09 0.10 -0.06 -0.03 -0.04 -0.08 10 11 12 A A A Frequencies -- 569.4488 602.1886 673.0041 Red. masses -- 4.2880 3.4747 2.8763 Frc consts -- 0.8193 0.7424 0.7676 IR Inten -- 5.7195 9.9317 5.0903 Dip. str. -- 40.0690 65.7956 30.1743 Rot. str. -- 14.7573 25.1255 -18.6624 E-M angle -- 25.6803 28.6559 125.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.22 -0.12 -0.03 0.07 0.11 -0.01 -0.07 2 6 0.07 0.07 -0.22 -0.15 0.00 0.01 -0.04 -0.06 0.08 3 6 0.07 -0.05 0.11 -0.06 0.13 0.03 -0.09 -0.15 -0.06 4 6 0.03 -0.03 0.19 0.11 -0.02 0.12 -0.10 -0.01 0.08 5 6 -0.09 -0.06 -0.08 0.12 -0.02 0.09 -0.02 0.02 -0.01 6 6 -0.04 0.08 -0.13 0.01 -0.18 -0.05 0.04 0.08 0.07 7 6 0.03 0.11 -0.06 0.11 -0.07 -0.09 0.00 0.18 0.00 8 6 0.10 0.00 -0.02 0.10 -0.02 -0.02 0.15 -0.04 0.05 9 6 -0.01 -0.08 -0.01 -0.01 0.00 -0.04 -0.02 -0.06 -0.09 10 6 -0.07 -0.16 0.04 0.05 0.15 -0.07 -0.01 0.03 -0.08 11 8 -0.10 0.08 -0.03 -0.09 0.03 -0.01 0.01 -0.01 0.02 12 1 0.05 -0.06 0.44 -0.07 0.14 -0.05 0.09 0.01 -0.21 13 1 0.01 0.11 -0.49 -0.10 -0.09 -0.20 -0.16 0.09 0.07 14 1 0.02 -0.06 0.07 -0.12 0.15 -0.20 -0.07 -0.13 -0.20 15 1 0.02 0.09 -0.24 -0.03 -0.16 -0.30 -0.01 0.07 0.03 16 1 -0.04 0.12 -0.09 0.09 -0.10 -0.07 -0.02 0.23 -0.05 17 1 0.15 -0.08 0.08 0.23 -0.07 0.21 0.15 -0.11 0.07 18 1 -0.12 0.06 -0.02 0.10 0.02 0.33 0.03 0.03 0.26 19 1 0.04 -0.12 -0.01 -0.34 -0.17 -0.06 -0.37 -0.14 -0.11 20 1 -0.03 0.01 0.08 -0.06 0.27 -0.06 -0.17 0.43 -0.03 21 1 -0.08 -0.22 0.17 0.07 0.07 0.10 0.04 -0.15 0.32 13 14 15 A A A Frequencies -- 740.8491 750.2185 765.7117 Red. masses -- 4.3134 4.6051 1.5305 Frc consts -- 1.3948 1.5271 0.5287 IR Inten -- 1.7248 6.2927 61.3015 Dip. str. -- 9.2878 33.4626 319.3840 Rot. str. -- 3.6851 3.6969 51.8463 E-M angle -- 56.0189 83.1370 66.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.11 0.14 -0.07 0.03 0.00 0.00 0.05 2 6 -0.04 -0.03 -0.11 -0.14 -0.07 -0.09 0.02 0.00 0.07 3 6 -0.05 -0.20 0.10 -0.04 0.16 0.06 0.01 0.01 0.04 4 6 -0.09 -0.05 -0.18 -0.03 0.13 -0.13 0.00 0.00 -0.01 5 6 -0.02 0.09 0.21 0.11 0.02 0.13 -0.01 0.01 -0.06 6 6 -0.07 0.19 -0.08 0.13 -0.11 -0.11 0.00 0.00 0.05 7 6 0.05 -0.14 -0.10 -0.06 0.16 -0.08 -0.02 0.01 -0.09 8 6 0.02 -0.05 0.03 -0.04 -0.06 0.10 -0.07 -0.02 0.06 9 6 0.01 0.04 0.00 -0.15 -0.12 -0.06 -0.02 -0.05 0.01 10 6 0.04 0.16 0.00 -0.07 -0.09 0.05 0.02 -0.01 0.00 11 8 0.06 0.01 0.01 0.11 0.03 0.06 0.07 0.04 0.03 12 1 0.01 -0.12 0.05 0.28 0.15 0.25 -0.09 0.03 -0.52 13 1 -0.16 0.13 -0.13 -0.10 -0.09 0.17 -0.06 0.03 -0.55 14 1 -0.06 -0.21 0.25 0.18 0.16 0.36 -0.05 0.04 -0.39 15 1 -0.22 0.20 -0.33 0.07 -0.12 -0.07 -0.06 0.02 -0.31 16 1 0.15 -0.26 0.04 -0.01 0.18 -0.08 0.05 -0.01 -0.06 17 1 0.13 0.01 0.18 -0.07 0.06 -0.01 -0.08 0.06 0.00 18 1 0.11 -0.04 0.12 -0.20 -0.13 -0.24 -0.02 -0.14 -0.18 19 1 -0.09 -0.01 0.00 -0.02 0.04 -0.06 0.13 0.08 0.02 20 1 -0.06 -0.08 -0.05 -0.21 -0.18 0.01 0.11 0.05 0.02 21 1 0.17 0.27 -0.16 0.05 -0.06 0.02 0.03 -0.03 0.04 16 17 18 A A A Frequencies -- 801.0343 807.7858 884.1162 Red. masses -- 2.7616 2.6578 1.7514 Frc consts -- 1.0440 1.0218 0.8066 IR Inten -- 11.3652 18.7694 19.1390 Dip. str. -- 56.6024 92.6959 86.3611 Rot. str. -- -34.1296 -28.9750 3.2522 E-M angle -- 171.0577 128.7487 86.6168 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 -0.13 0.05 0.06 0.01 0.00 -0.05 2 6 -0.02 -0.02 0.02 0.09 0.08 -0.05 -0.04 -0.03 0.06 3 6 0.00 0.05 0.05 0.05 -0.04 0.00 -0.01 -0.02 0.08 4 6 -0.04 0.06 -0.17 0.01 -0.05 -0.10 0.02 -0.01 -0.01 5 6 0.00 -0.02 0.02 0.01 -0.09 0.09 0.00 0.02 0.01 6 6 0.04 -0.03 0.01 -0.04 -0.06 -0.01 -0.01 0.04 -0.08 7 6 0.01 0.03 0.19 -0.02 0.14 0.01 0.10 0.03 0.01 8 6 0.11 0.04 -0.12 -0.12 0.04 0.00 -0.04 0.06 -0.09 9 6 0.04 0.08 0.01 0.07 -0.02 -0.06 -0.03 -0.03 -0.04 10 6 -0.07 -0.05 0.02 0.07 0.00 -0.06 0.01 0.01 0.04 11 8 -0.07 -0.10 -0.01 0.02 -0.05 0.10 -0.02 -0.06 0.08 12 1 0.01 0.09 -0.49 -0.16 -0.01 0.01 0.07 0.00 0.26 13 1 -0.09 0.02 -0.45 0.16 0.00 0.04 -0.12 0.04 -0.31 14 1 0.04 0.06 -0.04 -0.04 -0.07 0.19 -0.09 0.02 -0.48 15 1 -0.02 -0.01 -0.38 0.06 -0.04 -0.20 0.04 -0.01 0.54 16 1 -0.08 0.03 0.18 0.16 0.34 -0.19 0.23 0.18 -0.16 17 1 0.05 -0.09 -0.14 -0.32 -0.01 -0.31 -0.05 0.05 -0.09 18 1 -0.05 0.28 0.16 0.23 -0.10 0.25 -0.03 -0.03 -0.03 19 1 -0.06 -0.09 0.00 -0.25 -0.13 -0.08 0.05 -0.14 -0.04 20 1 -0.11 -0.10 0.01 -0.13 0.23 -0.05 0.03 -0.16 0.01 21 1 -0.15 -0.04 -0.04 0.08 -0.11 0.19 0.09 0.10 -0.11 19 20 21 A A A Frequencies -- 893.6378 913.8522 944.3755 Red. masses -- 2.2193 2.3875 3.1100 Frc consts -- 1.0442 1.1747 1.6342 IR Inten -- 14.0906 20.4147 11.5687 Dip. str. -- 62.9036 89.1198 48.8705 Rot. str. -- -10.0387 46.8485 -46.3631 E-M angle -- 100.9794 38.0181 150.5214 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.01 0.02 0.02 -0.09 0.05 0.04 2 6 -0.07 -0.04 -0.03 0.00 0.03 -0.02 0.08 0.07 0.04 3 6 -0.03 0.00 -0.07 -0.02 -0.05 -0.05 0.01 -0.12 -0.03 4 6 0.03 -0.01 0.04 0.02 -0.03 0.06 -0.04 -0.02 -0.05 5 6 0.00 0.05 -0.03 -0.02 0.00 -0.07 0.05 0.01 0.04 6 6 0.00 0.07 0.08 0.03 -0.06 0.04 0.01 -0.12 -0.07 7 6 0.14 -0.03 0.06 0.02 0.10 -0.08 -0.02 0.07 0.16 8 6 -0.05 0.14 -0.06 0.03 -0.09 -0.10 0.08 0.02 0.04 9 6 -0.09 -0.09 -0.04 0.01 -0.02 0.04 -0.15 -0.14 -0.01 10 6 0.07 -0.05 0.01 -0.11 0.16 0.06 0.05 0.12 0.01 11 8 -0.05 -0.03 0.01 0.01 -0.03 0.11 -0.02 0.04 -0.12 12 1 -0.02 0.00 -0.24 0.01 0.09 -0.15 -0.09 0.08 -0.09 13 1 -0.05 -0.04 0.28 -0.02 0.07 0.17 0.02 0.11 -0.26 14 1 0.05 -0.03 0.40 -0.03 -0.08 0.23 -0.07 -0.15 0.15 15 1 -0.14 0.10 -0.42 0.03 -0.04 -0.25 0.16 -0.14 0.28 16 1 0.30 0.19 -0.18 -0.01 0.10 -0.08 -0.10 0.06 0.17 17 1 0.01 0.20 0.04 -0.02 -0.18 -0.16 0.17 0.11 0.16 18 1 -0.12 -0.12 -0.22 -0.03 -0.01 -0.06 -0.17 -0.26 -0.34 19 1 0.11 -0.02 -0.03 0.29 -0.21 0.05 0.17 0.12 0.00 20 1 0.18 0.02 0.04 0.13 -0.32 0.00 0.16 -0.08 -0.01 21 1 0.23 -0.05 0.09 -0.21 0.37 -0.42 0.28 0.22 -0.11 22 23 24 A A A Frequencies -- 958.6529 995.1185 1018.4930 Red. masses -- 1.4345 1.2729 2.6147 Frc consts -- 0.7767 0.7427 1.5980 IR Inten -- 0.3460 0.0414 9.8025 Dip. str. -- 1.4398 0.1660 38.3961 Rot. str. -- 0.4787 0.1495 6.2504 E-M angle -- 76.0430 28.4665 68.5999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.01 0.01 -0.10 -0.09 0.04 0.01 2 6 0.00 0.02 -0.07 0.01 -0.01 0.09 0.02 0.00 0.00 3 6 0.02 -0.03 0.11 -0.01 0.01 -0.05 0.01 -0.08 -0.01 4 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 -0.03 0.03 0.02 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.03 -0.02 6 6 0.02 -0.03 0.08 0.01 0.00 0.05 0.01 -0.02 0.01 7 6 0.00 0.02 0.04 0.00 0.00 0.00 -0.04 0.04 -0.10 8 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.08 9 6 -0.03 -0.03 0.02 0.01 -0.01 0.01 -0.13 0.15 -0.07 10 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.15 -0.09 0.08 11 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.03 -0.07 0.09 12 1 0.04 -0.01 0.38 0.09 -0.05 0.62 -0.08 0.04 0.06 13 1 0.06 -0.01 0.37 -0.08 0.04 -0.57 0.03 -0.03 -0.04 14 1 -0.10 0.02 -0.62 0.05 -0.02 0.33 0.05 -0.08 0.04 15 1 -0.05 0.01 -0.49 -0.05 0.03 -0.37 0.07 -0.01 -0.08 16 1 -0.01 0.00 0.06 0.02 0.01 -0.01 -0.32 -0.25 0.22 17 1 0.02 0.02 -0.01 -0.01 0.00 -0.01 0.17 0.02 0.18 18 1 -0.05 -0.04 -0.10 0.01 -0.02 0.00 -0.34 0.47 -0.02 19 1 0.08 0.04 0.02 0.01 0.00 0.01 -0.16 0.06 -0.07 20 1 0.08 0.03 0.00 -0.01 0.00 0.00 0.29 -0.06 0.10 21 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.26 -0.06 0.07 25 26 27 A A A Frequencies -- 1052.6209 1070.4278 1087.9066 Red. masses -- 2.0255 2.2628 1.4401 Frc consts -- 1.3223 1.5276 1.0042 IR Inten -- 1.7878 4.6813 5.1174 Dip. str. -- 6.7757 17.4467 18.7655 Rot. str. -- -5.1696 -6.6404 -6.0272 E-M angle -- 111.2138 116.5914 121.9744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.01 -0.13 0.11 0.03 0.00 0.02 0.00 2 6 -0.06 -0.06 0.01 -0.11 -0.14 0.00 0.00 -0.01 0.00 3 6 0.02 -0.03 -0.01 0.09 -0.07 -0.01 0.01 -0.01 0.00 4 6 0.04 0.00 -0.01 0.04 0.01 -0.01 -0.02 0.04 0.00 5 6 0.04 -0.01 0.08 0.02 -0.01 -0.04 -0.01 -0.02 0.02 6 6 0.01 0.06 -0.03 0.07 0.10 0.01 0.00 -0.01 -0.01 7 6 0.03 0.03 -0.03 -0.02 -0.01 0.03 0.00 0.04 -0.03 8 6 0.05 -0.05 -0.08 -0.02 -0.01 0.06 -0.07 0.09 -0.07 9 6 -0.04 -0.01 0.16 0.02 -0.01 -0.06 0.05 -0.04 0.03 10 6 -0.01 0.00 -0.14 -0.03 0.01 0.06 -0.03 0.00 -0.06 11 8 -0.03 -0.01 0.04 0.00 0.02 -0.04 0.03 -0.04 0.03 12 1 -0.03 0.09 0.01 -0.06 0.32 0.03 0.02 0.07 0.01 13 1 -0.03 -0.11 -0.03 0.01 -0.32 -0.02 -0.01 -0.01 0.00 14 1 0.15 -0.03 0.04 0.50 -0.02 -0.10 0.09 0.00 0.00 15 1 0.13 0.07 0.12 0.47 0.17 -0.10 0.06 -0.01 0.01 16 1 -0.02 -0.12 0.15 0.01 0.06 -0.04 -0.25 -0.19 0.22 17 1 -0.13 0.01 -0.41 -0.05 -0.05 0.03 0.37 0.19 0.64 18 1 -0.16 -0.04 -0.29 0.11 -0.04 0.12 0.19 -0.26 -0.02 19 1 0.23 0.37 0.17 -0.10 -0.13 -0.06 0.17 -0.17 0.03 20 1 0.14 0.39 -0.05 -0.14 -0.19 0.01 -0.03 0.10 -0.04 21 1 -0.17 -0.19 0.20 -0.04 0.09 -0.12 -0.21 -0.08 0.02 28 29 30 A A A Frequencies -- 1131.1208 1139.2236 1195.2209 Red. masses -- 1.4078 1.7278 1.1068 Frc consts -- 1.0612 1.3212 0.9316 IR Inten -- 1.6560 3.8798 0.2185 Dip. str. -- 5.8406 13.5864 0.7293 Rot. str. -- 3.1505 2.4100 0.6604 E-M angle -- 73.0656 68.0419 60.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.05 0.00 0.02 0.05 0.00 2 6 -0.02 -0.01 0.00 -0.03 0.05 0.01 0.04 -0.04 -0.01 3 6 -0.01 0.03 0.00 0.06 -0.11 -0.02 -0.03 -0.01 0.00 4 6 0.06 -0.04 0.00 0.01 0.07 0.02 0.00 0.00 0.00 5 6 -0.03 -0.04 -0.02 -0.02 0.09 -0.01 0.00 0.02 0.00 6 6 -0.01 0.03 0.01 -0.03 -0.12 0.00 -0.03 -0.01 0.00 7 6 0.04 0.09 -0.04 0.04 -0.04 -0.03 0.00 0.00 0.00 8 6 0.01 0.04 0.06 -0.02 0.02 0.02 0.00 0.00 0.00 9 6 0.00 -0.02 -0.04 0.04 -0.01 0.01 0.00 0.00 0.00 10 6 0.01 0.02 0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 11 8 -0.03 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 -0.01 0.19 0.44 0.00 0.25 0.58 0.01 13 1 -0.01 -0.03 0.00 -0.33 0.43 0.09 0.37 -0.48 -0.09 14 1 -0.15 0.01 0.03 0.34 -0.08 -0.05 -0.33 -0.05 0.04 15 1 0.02 0.04 -0.02 -0.31 -0.16 0.02 -0.33 -0.05 0.04 16 1 -0.15 -0.47 0.61 0.06 -0.14 0.08 0.01 0.00 -0.01 17 1 -0.18 0.26 -0.33 -0.12 0.10 -0.18 0.00 0.01 -0.01 18 1 0.13 -0.17 0.03 0.04 0.02 0.04 0.00 0.00 0.00 19 1 -0.09 0.02 -0.04 -0.07 0.07 0.01 -0.01 0.02 0.00 20 1 -0.11 -0.11 0.00 -0.20 -0.02 -0.02 -0.03 -0.01 0.00 21 1 0.15 0.09 -0.04 0.09 -0.05 0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1209.1207 1216.3907 1229.4640 Red. masses -- 1.4264 2.0383 1.6806 Frc consts -- 1.2286 1.7769 1.4967 IR Inten -- 8.6714 0.9971 0.2556 Dip. str. -- 28.6104 3.2703 0.8295 Rot. str. -- 4.5955 1.5038 -3.7331 E-M angle -- 82.1720 81.9066 127.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.08 0.00 0.01 -0.02 0.01 0.01 2 6 0.04 0.01 -0.01 0.04 0.02 0.00 -0.03 -0.01 0.00 3 6 -0.03 -0.01 0.00 -0.05 -0.06 0.00 -0.01 -0.04 0.00 4 6 -0.08 0.03 0.03 -0.06 0.06 0.02 0.13 0.01 -0.02 5 6 0.01 0.06 -0.05 0.17 0.13 0.00 0.12 0.01 -0.04 6 6 0.06 -0.02 0.00 0.05 0.01 -0.01 -0.03 0.05 0.01 7 6 0.01 -0.04 -0.03 0.03 -0.03 -0.02 0.00 0.05 0.04 8 6 0.03 0.02 -0.06 0.01 0.04 0.07 -0.03 -0.06 -0.05 9 6 0.03 -0.03 0.06 0.02 -0.03 -0.04 -0.03 0.02 0.01 10 6 -0.02 -0.01 0.02 -0.07 -0.05 -0.01 0.03 -0.04 0.05 11 8 -0.01 -0.01 0.04 -0.02 -0.01 -0.01 0.01 0.02 -0.02 12 1 -0.09 -0.15 -0.01 -0.21 -0.28 0.01 -0.09 -0.14 0.00 13 1 0.15 -0.14 -0.03 0.13 -0.10 -0.02 -0.16 0.15 0.03 14 1 -0.12 -0.02 0.01 -0.23 -0.09 0.03 -0.24 -0.08 0.02 15 1 0.30 0.01 -0.07 -0.07 0.00 0.02 -0.37 0.01 0.03 16 1 0.08 0.00 -0.08 0.20 -0.15 0.13 -0.17 0.11 -0.04 17 1 0.09 0.19 -0.04 -0.12 0.19 -0.20 0.07 -0.16 0.16 18 1 0.06 -0.10 -0.02 -0.07 0.12 0.03 0.19 -0.31 -0.02 19 1 -0.19 0.43 0.05 0.18 -0.41 -0.04 -0.25 0.34 0.00 20 1 -0.60 -0.12 -0.08 0.08 0.01 0.02 -0.28 -0.13 0.00 21 1 0.30 0.05 0.04 -0.52 -0.13 -0.05 -0.38 -0.07 -0.07 34 35 36 A A A Frequencies -- 1253.4260 1289.1654 1306.5826 Red. masses -- 1.5403 1.3243 1.4806 Frc consts -- 1.4258 1.2967 1.4892 IR Inten -- 3.8712 3.6340 9.1926 Dip. str. -- 12.3212 11.2456 28.0679 Rot. str. -- 3.3314 8.7731 18.3433 E-M angle -- 74.0503 56.2238 10.7157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 2 6 -0.04 -0.01 0.01 0.00 0.02 0.00 0.02 -0.04 -0.01 3 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 4 6 0.14 -0.02 -0.03 -0.04 -0.01 0.02 0.03 0.13 0.00 5 6 0.01 0.07 0.00 -0.01 0.03 0.00 -0.08 0.04 0.03 6 6 0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.05 0.00 7 6 -0.03 0.02 0.01 0.05 0.07 0.01 0.06 -0.03 0.01 8 6 -0.06 0.03 0.02 -0.08 -0.04 -0.03 -0.02 -0.02 0.00 9 6 0.05 -0.03 0.04 -0.01 0.03 0.02 -0.01 0.05 -0.02 10 6 -0.07 -0.01 -0.05 0.00 -0.01 0.00 -0.01 -0.03 0.01 11 8 0.01 0.00 -0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 12 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.07 0.10 0.00 13 1 -0.09 0.05 0.02 0.06 -0.06 -0.01 -0.08 0.09 0.02 14 1 -0.45 -0.11 0.05 0.05 0.02 0.00 -0.48 -0.10 0.06 15 1 0.11 0.03 -0.01 0.04 -0.01 -0.01 0.61 0.03 -0.08 16 1 -0.24 0.02 -0.01 0.64 -0.18 0.38 -0.08 0.01 -0.06 17 1 -0.04 -0.23 0.16 -0.06 -0.56 0.23 -0.07 -0.10 -0.05 18 1 -0.27 0.40 -0.01 -0.01 0.01 -0.01 0.22 -0.25 0.04 19 1 0.18 -0.20 0.05 -0.04 0.05 0.02 -0.11 0.06 -0.03 20 1 -0.19 0.05 -0.06 -0.04 0.01 0.00 0.36 0.05 0.08 21 1 0.46 0.03 0.10 0.04 -0.02 0.02 -0.11 -0.05 0.00 37 38 39 A A A Frequencies -- 1343.2889 1362.4126 1374.8001 Red. masses -- 2.6804 1.7867 1.3868 Frc consts -- 2.8497 1.9540 1.5443 IR Inten -- 2.7515 4.3249 2.4033 Dip. str. -- 8.1717 12.6641 6.9738 Rot. str. -- 9.1934 6.7546 -5.3730 E-M angle -- 58.5727 74.8618 116.7440 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.00 -0.03 -0.07 0.00 0.00 0.04 0.00 2 6 0.09 -0.10 -0.02 -0.04 0.06 0.01 0.01 0.01 0.00 3 6 -0.14 -0.01 0.02 0.07 0.01 -0.01 -0.06 -0.02 0.01 4 6 0.02 0.16 0.01 -0.04 -0.06 0.00 -0.03 0.01 0.00 5 6 0.06 -0.14 -0.04 -0.06 0.07 0.00 0.06 -0.01 -0.01 6 6 -0.14 -0.03 0.02 0.07 0.01 -0.01 0.02 -0.01 0.00 7 6 0.05 -0.02 0.00 0.02 -0.01 0.00 0.07 -0.02 -0.02 8 6 -0.02 -0.01 0.03 0.04 0.00 0.02 0.01 0.07 0.01 9 6 -0.06 0.03 0.04 -0.11 0.12 0.03 -0.01 0.02 0.00 10 6 0.09 0.03 -0.02 0.07 -0.03 -0.02 -0.11 -0.02 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.05 -0.13 -0.01 0.04 0.09 0.00 -0.10 -0.19 0.00 13 1 -0.07 0.11 0.02 0.05 -0.06 -0.02 0.12 -0.13 -0.03 14 1 0.15 0.03 -0.02 -0.06 -0.01 0.00 0.24 0.02 -0.04 15 1 0.14 0.01 -0.04 -0.04 -0.01 0.00 -0.21 -0.04 0.03 16 1 0.03 -0.03 0.00 -0.21 0.04 -0.09 -0.38 -0.03 -0.07 17 1 -0.11 -0.17 -0.05 -0.06 -0.16 -0.10 -0.16 -0.49 -0.04 18 1 -0.13 0.08 -0.05 0.26 -0.40 -0.01 0.20 -0.27 0.01 19 1 0.39 -0.39 0.06 0.42 -0.46 0.05 -0.08 0.07 0.00 20 1 -0.60 -0.04 -0.13 -0.43 0.02 -0.07 0.29 -0.04 0.05 21 1 0.10 0.02 0.00 -0.01 -0.08 0.05 0.38 0.03 0.09 40 41 42 A A A Frequencies -- 1406.7176 1454.1654 1484.1001 Red. masses -- 1.5477 2.4920 1.1185 Frc consts -- 1.8045 3.1047 1.4515 IR Inten -- 14.6171 24.3683 6.4985 Dip. str. -- 41.4537 66.8527 17.4685 Rot. str. -- -19.4303 19.5793 10.8033 E-M angle -- 114.5193 1.0930 24.4570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.05 -0.04 0.00 0.01 0.01 0.00 2 6 0.00 -0.03 0.00 0.07 -0.08 -0.02 -0.02 0.01 0.00 3 6 -0.01 -0.01 0.00 0.03 0.05 0.00 0.01 -0.01 0.00 4 6 0.05 0.01 0.00 0.00 -0.03 0.01 0.00 0.03 0.00 5 6 0.05 -0.01 -0.01 0.07 -0.01 -0.01 -0.02 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.05 0.04 0.01 0.02 -0.01 0.00 7 6 -0.08 0.02 0.02 -0.19 -0.04 -0.06 0.01 0.00 0.00 8 6 0.01 -0.09 -0.03 0.13 0.19 -0.01 -0.02 -0.02 0.00 9 6 -0.02 0.11 0.00 -0.04 -0.04 -0.01 -0.03 -0.02 -0.04 10 6 -0.10 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.05 -0.03 11 8 -0.01 0.00 0.00 0.02 -0.04 0.05 0.00 0.00 0.00 12 1 -0.04 -0.06 0.00 0.10 0.32 0.01 -0.03 -0.08 0.00 13 1 -0.04 0.03 0.01 -0.26 0.35 0.07 0.03 -0.06 -0.01 14 1 -0.03 -0.01 0.01 -0.20 0.03 0.03 -0.03 -0.02 0.00 15 1 -0.10 -0.01 0.02 0.11 0.07 -0.01 -0.06 -0.02 0.01 16 1 0.42 0.05 0.05 0.36 -0.09 0.05 0.00 0.00 0.00 17 1 0.19 0.46 0.02 -0.04 -0.48 -0.04 0.00 0.04 0.01 18 1 0.27 -0.26 0.08 0.10 -0.20 0.05 0.06 0.12 0.49 19 1 0.15 -0.18 0.01 0.06 0.10 -0.01 0.40 0.29 -0.01 20 1 0.18 0.03 0.04 0.03 -0.19 -0.03 0.08 -0.47 -0.10 21 1 0.50 0.03 0.09 -0.03 -0.06 0.14 -0.06 -0.20 0.44 43 44 45 A A A Frequencies -- 1491.2911 1505.2541 1535.1179 Red. masses -- 1.1005 2.7315 2.5147 Frc consts -- 1.4420 3.6465 3.4916 IR Inten -- 4.2066 7.2090 13.9386 Dip. str. -- 11.2532 19.1061 36.2231 Rot. str. -- 2.8019 -24.2008 3.7979 E-M angle -- 54.4538 127.7692 74.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.11 -0.13 0.01 -0.06 0.07 0.01 2 6 0.00 0.00 0.00 0.14 -0.06 -0.02 -0.02 -0.09 0.00 3 6 -0.01 0.00 0.00 -0.02 0.08 0.01 0.16 0.03 -0.02 4 6 0.01 0.00 0.00 -0.14 -0.06 0.01 -0.11 0.13 0.03 5 6 0.00 0.01 0.00 0.12 -0.02 -0.02 -0.07 -0.16 0.00 6 6 0.00 0.00 0.00 -0.02 0.08 0.01 0.17 0.02 -0.02 7 6 -0.01 0.00 0.00 0.16 0.04 0.03 0.03 -0.03 -0.01 8 6 0.00 0.01 0.00 -0.07 -0.10 0.00 0.00 0.00 0.00 9 6 -0.04 -0.04 -0.03 0.01 0.01 0.00 0.01 -0.01 0.01 10 6 0.00 -0.06 0.02 -0.06 0.00 0.00 0.01 0.02 0.00 11 8 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 12 1 -0.01 -0.02 0.00 0.17 0.55 0.02 -0.18 -0.16 0.01 13 1 0.01 -0.01 0.00 -0.23 0.45 0.07 -0.23 0.16 0.04 14 1 0.02 0.00 0.00 -0.02 0.11 0.01 -0.55 -0.07 0.07 15 1 0.01 0.00 -0.01 0.07 0.12 0.00 -0.57 -0.08 0.08 16 1 0.00 -0.01 0.01 -0.33 0.03 -0.02 0.08 -0.03 -0.01 17 1 -0.01 -0.05 0.01 -0.01 0.16 0.02 -0.03 -0.03 -0.02 18 1 0.08 0.06 0.49 0.00 0.10 0.15 -0.04 0.03 -0.06 19 1 0.39 0.31 0.00 0.11 0.07 0.01 -0.05 -0.02 0.00 20 1 -0.06 0.48 0.10 0.03 -0.04 0.00 0.00 0.12 0.02 21 1 0.04 0.19 -0.46 0.17 0.02 0.05 0.13 0.11 -0.12 46 47 48 A A A Frequencies -- 1631.7046 1660.8777 3020.2134 Red. masses -- 6.1222 5.9385 1.0690 Frc consts -- 9.6037 9.6517 5.7452 IR Inten -- 1.0239 3.6014 35.1628 Dip. str. -- 2.5034 8.6506 46.4466 Rot. str. -- -0.9935 1.0887 0.6440 E-M angle -- 115.4593 86.5301 89.4453 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 0.02 0.18 0.11 -0.02 0.00 0.00 0.00 2 6 0.13 -0.32 -0.04 -0.20 0.05 0.03 0.00 0.00 0.00 3 6 -0.01 0.15 0.01 0.34 0.04 -0.05 0.00 0.00 0.00 4 6 -0.04 -0.30 -0.02 -0.24 -0.08 0.02 0.00 0.00 0.00 5 6 -0.11 0.28 0.03 0.24 -0.02 -0.04 0.00 0.00 0.00 6 6 0.03 -0.15 -0.01 -0.33 -0.05 0.04 0.00 0.00 0.00 7 6 0.03 0.04 0.01 0.05 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.02 -0.03 0.00 -0.04 0.00 0.00 -0.01 -0.03 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.27 -0.35 0.01 0.04 -0.25 -0.03 0.00 0.00 0.00 13 1 -0.33 0.27 0.07 0.00 -0.25 -0.02 0.00 0.00 0.00 14 1 -0.08 0.16 0.02 -0.45 -0.07 0.06 0.00 0.00 0.00 15 1 -0.05 -0.18 0.00 0.42 0.05 -0.06 0.00 -0.01 0.00 16 1 -0.17 0.03 0.00 -0.10 -0.01 -0.01 0.00 0.00 0.00 17 1 0.02 0.03 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.03 -0.02 0.03 0.01 -0.01 0.01 -0.04 -0.03 0.01 19 1 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.07 20 1 0.00 -0.04 -0.01 -0.02 -0.02 0.00 0.13 0.15 -0.93 21 1 -0.18 -0.10 0.07 0.10 0.02 0.00 -0.05 0.25 0.14 49 50 51 A A A Frequencies -- 3056.9997 3086.0302 3104.2298 Red. masses -- 1.0614 1.0934 1.1038 Frc consts -- 5.8442 6.1350 6.2669 IR Inten -- 34.3361 46.3138 16.1460 Dip. str. -- 44.8088 59.8712 20.7500 Rot. str. -- -17.4769 29.1673 11.1803 E-M angle -- 111.9152 73.7145 80.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 9 6 -0.04 -0.03 -0.05 0.02 0.01 0.00 -0.05 -0.03 0.07 10 6 0.00 0.01 0.01 -0.02 0.07 0.05 0.00 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.04 17 1 -0.05 0.01 0.03 0.06 -0.01 -0.03 -0.27 0.06 0.16 18 1 0.49 0.36 -0.18 -0.19 -0.13 0.06 0.53 0.38 -0.17 19 1 -0.05 -0.01 0.74 0.00 0.00 -0.04 0.02 0.00 -0.64 20 1 0.00 0.01 -0.03 0.03 0.06 -0.25 0.01 0.02 -0.12 21 1 0.03 -0.16 -0.08 0.17 -0.82 -0.39 0.02 -0.12 -0.06 52 53 54 A A A Frequencies -- 3119.5640 3130.2903 3172.5926 Red. masses -- 1.0878 1.0930 1.0867 Frc consts -- 6.2372 6.3101 6.4443 IR Inten -- 27.7276 90.5949 14.1654 Dip. str. -- 35.4589 115.4586 17.8124 Rot. str. -- 3.5808 -12.0465 0.0733 E-M angle -- 84.6920 97.1952 89.8355 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 -0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 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 -0.06 -0.01 7 6 0.01 -0.05 -0.04 0.00 -0.04 -0.04 0.00 0.00 0.00 8 6 -0.04 0.01 0.03 0.05 -0.01 -0.03 0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 -0.18 -0.07 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.19 0.02 14 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.05 0.40 0.04 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 0.72 0.06 16 1 -0.06 0.56 0.48 -0.05 0.51 0.42 0.00 0.00 0.00 17 1 0.51 -0.13 -0.31 -0.60 0.15 0.35 0.00 0.00 0.00 18 1 0.17 0.12 -0.05 -0.14 -0.11 0.05 0.00 0.00 0.00 19 1 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 55 56 57 A A A Frequencies -- 3177.3186 3190.0836 3204.9165 Red. masses -- 1.0891 1.0925 1.0978 Frc consts -- 6.4780 6.5504 6.6437 IR Inten -- 3.0509 38.6957 34.4715 Dip. str. -- 3.8306 48.3914 42.9092 Rot. str. -- 0.6047 -0.9850 -2.7444 E-M angle -- 64.9862 90.8696 101.1050 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.05 0.02 0.01 -0.05 0.02 0.01 2 6 0.02 0.02 0.00 0.04 0.02 0.00 -0.05 -0.04 0.00 3 6 0.01 -0.07 -0.01 -0.01 0.03 0.00 0.01 -0.02 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 -0.01 0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.12 0.05 0.02 0.59 -0.25 -0.10 0.53 -0.23 -0.09 13 1 -0.25 -0.20 0.02 -0.40 -0.31 0.03 0.58 0.45 -0.05 14 1 -0.10 0.78 0.07 0.05 -0.36 -0.03 -0.04 0.26 0.02 15 1 0.06 -0.49 -0.04 0.05 -0.41 -0.04 0.02 -0.20 -0.02 16 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 Molecular mass: 146.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 795.283191830.019792473.31182 X 0.99963 0.02594 -0.00850 Y -0.02580 0.99952 0.01712 Z 0.00894 -0.01689 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10891 0.04733 0.03502 Rotational constants (GHZ): 2.26931 0.98619 0.72969 Zero-point vibrational energy 460218.8 (Joules/Mol) 109.99493 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.27 174.93 320.60 452.92 525.41 (Kelvin) 587.44 620.88 677.94 711.30 819.31 866.41 968.30 1065.92 1079.40 1101.69 1152.51 1162.22 1272.04 1285.74 1314.83 1358.74 1379.29 1431.75 1465.38 1514.48 1540.10 1565.25 1627.43 1639.09 1719.65 1739.65 1750.11 1768.92 1803.40 1854.82 1879.88 1932.69 1960.21 1978.03 2023.95 2092.22 2135.29 2145.63 2165.72 2208.69 2347.66 2389.63 4345.41 4398.34 4440.10 4466.29 4488.35 4503.78 4564.65 4571.45 4589.81 4611.15 Zero-point correction= 0.175288 (Hartree/Particle) Thermal correction to Energy= 0.183386 Thermal correction to Enthalpy= 0.184330 Thermal correction to Gibbs Free Energy= 0.142243 Sum of electronic and zero-point Energies= -462.134666 Sum of electronic and thermal Energies= -462.126568 Sum of electronic and thermal Enthalpies= -462.125624 Sum of electronic and thermal Free Energies= -462.167711 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.076 33.500 88.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 29.666 Vibrational 113.299 27.538 18.065 Vibration 1 0.604 1.948 3.422 Vibration 2 0.609 1.931 3.075 Vibration 3 0.649 1.806 1.936 Vibration 4 0.702 1.645 1.337 Vibration 5 0.738 1.544 1.100 Vibration 6 0.773 1.452 0.933 Vibration 7 0.793 1.402 0.854 Vibration 8 0.828 1.314 0.734 Vibration 9 0.850 1.262 0.672 Vibration 10 0.926 1.097 0.505 Vibration 11 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.373911D-65 -65.427231 -150.651768 Total V=0 0.158312D+16 15.199515 34.998176 Vib (Bot) 0.793384D-79 -79.100517 -182.135671 Vib (Bot) 1 0.201804D+01 0.304930 0.702127 Vib (Bot) 2 0.168022D+01 0.225366 0.518925 Vib (Bot) 3 0.886635D+00 -0.052255 -0.120322 Vib (Bot) 4 0.598997D+00 -0.222575 -0.512498 Vib (Bot) 5 0.500182D+00 -0.300872 -0.692783 Vib (Bot) 6 0.433875D+00 -0.362636 -0.835000 Vib (Bot) 7 0.403286D+00 -0.394386 -0.908108 Vib (Bot) 8 0.357611D+00 -0.446589 -1.028309 Vib (Bot) 9 0.334099D+00 -0.476125 -1.096317 Vib (Bot) 10 0.270418D+00 -0.567964 -1.307786 Vib (Bot) 11 0.247403D+00 -0.606594 -1.396735 Vib (V=0) 0.335915D+02 1.526229 3.514273 Vib (V=0) 1 0.257906D+01 0.411461 0.947425 Vib (V=0) 2 0.225304D+01 0.352768 0.812279 Vib (V=0) 3 0.151790D+01 0.181243 0.417328 Vib (V=0) 4 0.128026D+01 0.107296 0.247059 Vib (V=0) 5 0.120724D+01 0.081792 0.188333 Vib (V=0) 6 0.116200D+01 0.065207 0.150145 Vib (V=0) 7 0.114237D+01 0.057807 0.133106 Vib (V=0) 8 0.111472D+01 0.047167 0.108607 Vib (V=0) 9 0.110135D+01 0.041926 0.096537 Vib (V=0) 10 0.106844D+01 0.028751 0.066201 Vib (V=0) 11 0.105786D+01 0.024428 0.056249 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693922D+08 7.841311 18.055286 Rotational 0.679164D+06 5.831975 13.428618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000329 -0.000000356 -0.000003626 2 6 0.000004917 0.000000968 0.000002670 3 6 -0.000001386 0.000003784 -0.000001792 4 6 0.000006565 -0.000004926 0.000004633 5 6 -0.000000615 0.000006850 0.000001127 6 6 -0.000006255 -0.000005414 -0.000000767 7 6 0.000000297 0.000007459 -0.000008084 8 6 0.000013304 -0.000017767 -0.000005699 9 6 -0.000008750 -0.000000792 0.000000489 10 6 -0.000004797 -0.000001581 0.000003576 11 8 -0.000004916 0.000006281 0.000009058 12 1 -0.000000556 0.000002555 -0.000001461 13 1 0.000000088 0.000000908 0.000000201 14 1 0.000000355 0.000000091 0.000000630 15 1 0.000003380 0.000001076 -0.000001487 16 1 -0.000000511 0.000000604 0.000003066 17 1 -0.000000539 0.000001372 0.000002773 18 1 -0.000001279 -0.000001493 -0.000001911 19 1 0.000001078 0.000001214 -0.000000014 20 1 -0.000000090 -0.000000273 -0.000002360 21 1 0.000000040 -0.000000562 -0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017767 RMS 0.000004439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010423 RMS 0.000002049 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 --- 0.00198 0.00593 0.00974 0.01691 0.01743 Eigenvalues --- 0.01892 0.02017 0.02220 0.02294 0.02509 Eigenvalues --- 0.02699 0.02789 0.02982 0.03355 0.03812 Eigenvalues --- 0.04186 0.04965 0.06598 0.07281 0.08174 Eigenvalues --- 0.09317 0.09614 0.10402 0.11138 0.11904 Eigenvalues --- 0.12333 0.12464 0.12808 0.14052 0.18782 Eigenvalues --- 0.18931 0.19239 0.19444 0.19808 0.20681 Eigenvalues --- 0.24008 0.25349 0.26348 0.27226 0.29900 Eigenvalues --- 0.30734 0.31427 0.32679 0.33482 0.33790 Eigenvalues --- 0.34058 0.34562 0.34787 0.35580 0.35778 Eigenvalues --- 0.35879 0.36103 0.39093 0.41719 0.46113 Eigenvalues --- 0.46941 0.50519 Angle between quadratic step and forces= 73.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63912 0.00000 0.00000 -0.00001 -0.00001 2.63911 R2 2.63898 0.00000 0.00000 0.00001 0.00001 2.63899 R3 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 R4 2.63625 0.00000 0.00000 0.00000 0.00000 2.63625 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64335 0.00000 0.00000 -0.00001 -0.00001 2.64334 R7 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R8 2.66126 0.00000 0.00000 0.00001 0.00001 2.66127 R9 2.81999 0.00000 0.00000 -0.00001 -0.00001 2.81998 R10 2.64306 0.00000 0.00000 -0.00001 -0.00001 2.64306 R11 2.86379 0.00000 0.00000 0.00001 0.00001 2.86380 R12 2.05427 0.00000 0.00000 0.00000 0.00000 2.05428 R13 2.78252 0.00000 0.00000 -0.00003 -0.00003 2.78249 R14 2.74596 0.00000 0.00000 0.00001 0.00001 2.74597 R15 2.06078 0.00000 0.00000 0.00000 0.00000 2.06079 R16 2.88056 0.00000 0.00000 0.00001 0.00001 2.88057 R17 2.72292 -0.00001 0.00000 -0.00006 -0.00006 2.72287 R18 2.06047 0.00000 0.00000 0.00001 0.00001 2.06048 R19 2.90773 0.00000 0.00000 0.00001 0.00001 2.90774 R20 2.06791 0.00000 0.00000 0.00000 0.00000 2.06790 R21 2.06958 0.00000 0.00000 0.00000 0.00000 2.06958 R22 2.07719 0.00000 0.00000 -0.00001 -0.00001 2.07718 R23 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 A1 2.09517 0.00000 0.00000 0.00001 0.00001 2.09518 A2 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09134 0.00000 0.00000 -0.00002 -0.00002 2.09133 A4 2.08568 0.00000 0.00000 -0.00002 -0.00002 2.08566 A5 2.10037 0.00000 0.00000 0.00002 0.00002 2.10039 A6 2.09713 0.00000 0.00000 0.00000 0.00000 2.09714 A7 2.10526 0.00000 0.00000 0.00001 0.00001 2.10526 A8 2.09658 0.00000 0.00000 0.00001 0.00001 2.09658 A9 2.08135 0.00000 0.00000 -0.00001 -0.00001 2.08134 A10 2.09596 0.00000 0.00000 0.00002 0.00002 2.09598 A11 2.09956 0.00000 0.00000 0.00001 0.00001 2.09957 A12 2.08764 0.00000 0.00000 -0.00003 -0.00003 2.08761 A13 2.07285 -0.00001 0.00000 -0.00003 -0.00003 2.07282 A14 2.09022 0.00000 0.00000 -0.00001 -0.00001 2.09021 A15 2.11935 0.00001 0.00000 0.00004 0.00004 2.11939 A16 2.11139 0.00000 0.00000 0.00001 0.00001 2.11140 A17 2.09026 -0.00001 0.00000 -0.00005 -0.00005 2.09021 A18 2.08153 0.00000 0.00000 0.00003 0.00003 2.08156 A19 2.08210 0.00000 0.00000 0.00001 0.00001 2.08211 A20 2.03125 0.00000 0.00000 0.00005 0.00005 2.03129 A21 2.02742 0.00000 0.00000 0.00001 0.00001 2.02742 A22 2.08569 0.00000 0.00000 -0.00004 -0.00004 2.08565 A23 1.97989 0.00000 0.00000 -0.00001 -0.00001 1.97988 A24 2.07285 0.00000 0.00000 -0.00001 -0.00001 2.07285 A25 2.06499 0.00000 0.00000 0.00001 0.00001 2.06500 A26 2.02218 0.00000 0.00000 0.00003 0.00003 2.02221 A27 2.04444 0.00000 0.00000 -0.00004 -0.00004 2.04440 A28 1.98803 0.00000 0.00000 0.00004 0.00004 1.98806 A29 1.94723 0.00000 0.00000 -0.00005 -0.00005 1.94718 A30 1.92284 0.00000 0.00000 0.00002 0.00002 1.92286 A31 1.88123 0.00000 0.00000 0.00004 0.00004 1.88127 A32 1.91852 0.00000 0.00000 0.00003 0.00003 1.91855 A33 1.91748 0.00000 0.00000 -0.00003 -0.00003 1.91744 A34 1.87479 0.00000 0.00000 0.00000 0.00000 1.87479 A35 1.97070 0.00000 0.00000 -0.00003 -0.00003 1.97067 A36 1.89259 0.00000 0.00000 0.00001 0.00001 1.89260 A37 1.92160 0.00000 0.00000 -0.00002 -0.00002 1.92158 A38 1.89842 0.00000 0.00000 0.00001 0.00001 1.89843 A39 1.92275 0.00000 0.00000 0.00002 0.00002 1.92276 A40 1.85367 0.00000 0.00000 0.00001 0.00001 1.85368 D1 0.00552 0.00000 0.00000 0.00005 0.00005 0.00557 D2 -3.13731 0.00000 0.00000 0.00002 0.00002 -3.13729 D3 -3.13802 0.00000 0.00000 0.00003 0.00003 -3.13799 D4 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D5 -0.00362 0.00000 0.00000 -0.00002 -0.00002 -0.00364 D6 3.13371 0.00000 0.00000 -0.00002 -0.00002 3.13369 D7 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D8 -0.00594 0.00000 0.00000 0.00000 0.00000 -0.00595 D9 0.00128 0.00000 0.00000 -0.00005 -0.00005 0.00123 D10 3.14099 0.00000 0.00000 -0.00004 -0.00004 3.14095 D11 -3.13909 0.00000 0.00000 -0.00001 -0.00001 -3.13910 D12 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D13 -0.01000 0.00000 0.00000 0.00001 0.00001 -0.01000 D14 3.12331 0.00000 0.00000 -0.00001 -0.00001 3.12330 D15 3.13346 0.00000 0.00000 0.00000 0.00000 3.13346 D16 -0.01642 0.00000 0.00000 -0.00002 -0.00002 -0.01643 D17 0.01175 0.00000 0.00000 0.00003 0.00003 0.01178 D18 -3.08844 0.00000 0.00000 -0.00003 -0.00003 -3.08847 D19 -3.12162 0.00000 0.00000 0.00004 0.00004 -3.12158 D20 0.06138 0.00000 0.00000 -0.00002 -0.00002 0.06136 D21 -2.86377 0.00000 0.00000 0.00009 0.00009 -2.86368 D22 -1.68358 0.00000 0.00000 0.00009 0.00009 -1.68349 D23 0.71787 0.00000 0.00000 0.00014 0.00014 0.71800 D24 0.26959 0.00000 0.00000 0.00007 0.00007 0.26966 D25 1.44977 0.00000 0.00000 0.00007 0.00007 1.44984 D26 -2.43197 0.00000 0.00000 0.00012 0.00012 -2.43185 D27 -0.00501 0.00000 0.00000 -0.00002 -0.00002 -0.00504 D28 3.14082 0.00000 0.00000 -0.00002 -0.00002 3.14080 D29 3.09445 0.00000 0.00000 0.00004 0.00004 3.09449 D30 -0.04290 0.00000 0.00000 0.00004 0.00004 -0.04285 D31 -0.63153 0.00000 0.00000 -0.00009 -0.00009 -0.63163 D32 1.47349 0.00000 0.00000 -0.00009 -0.00009 1.47340 D33 -2.78854 0.00000 0.00000 -0.00008 -0.00008 -2.78862 D34 2.55259 0.00000 0.00000 -0.00015 -0.00015 2.55244 D35 -1.62557 0.00000 0.00000 -0.00015 -0.00015 -1.62572 D36 0.39559 0.00000 0.00000 -0.00014 -0.00014 0.39545 D37 0.00096 0.00000 0.00000 0.00000 0.00000 0.00095 D38 -2.66032 0.00000 0.00000 0.00009 0.00009 -2.66022 D39 2.68774 0.00000 0.00000 -0.00004 -0.00004 2.68770 D40 0.02647 0.00000 0.00000 0.00005 0.00005 0.02652 D41 -0.55428 0.00000 0.00000 -0.00010 -0.00010 -0.55438 D42 -2.69025 0.00000 0.00000 -0.00012 -0.00012 -2.69036 D43 1.55230 0.00000 0.00000 -0.00015 -0.00015 1.55215 D44 -1.74489 0.00000 0.00000 -0.00013 -0.00013 -1.74503 D45 2.40232 0.00000 0.00000 -0.00015 -0.00015 2.40217 D46 0.36168 0.00000 0.00000 -0.00018 -0.00018 0.36150 D47 2.11259 0.00000 0.00000 -0.00018 -0.00018 2.11240 D48 -0.02339 0.00000 0.00000 -0.00020 -0.00020 -0.02359 D49 -2.06402 0.00000 0.00000 -0.00023 -0.00023 -2.06425 D50 0.85006 0.00000 0.00000 0.00014 0.00014 0.85020 D51 -1.25164 0.00000 0.00000 0.00013 0.00013 -1.25150 D52 3.00642 0.00000 0.00000 0.00011 0.00011 3.00653 D53 2.98850 0.00000 0.00000 0.00015 0.00015 2.98865 D54 0.88681 0.00000 0.00000 0.00015 0.00015 0.88696 D55 -1.13832 0.00000 0.00000 0.00012 0.00012 -1.13820 D56 -1.23519 0.00000 0.00000 0.00015 0.00015 -1.23504 D57 2.94630 0.00000 0.00000 0.00015 0.00015 2.94644 D58 0.92117 0.00000 0.00000 0.00012 0.00012 0.92129 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.512460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3966 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.395 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0858 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R7 R(3,14) 1.0871 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4083 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4923 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3986 -DE/DX = 0.0 ! ! R11 R(5,10) 1.5155 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4724 -DE/DX = 0.0 ! ! R14 R(7,11) 1.4531 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5243 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4409 -DE/DX = 0.0 ! ! R18 R(8,17) 1.0904 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5387 -DE/DX = 0.0 ! ! R20 R(9,18) 1.0943 -DE/DX = 0.0 ! ! R21 R(9,19) 1.0952 -DE/DX = 0.0 ! ! R22 R(10,20) 1.0992 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0947 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.0444 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1303 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.8252 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5006 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.3424 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6225 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1249 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2525 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0895 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.2959 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.6129 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7658 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.7607 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.4297 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9736 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.7632 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2628 -DE/DX = 0.0 ! ! A19 A(4,7,8) 119.2957 -DE/DX = 0.0 ! ! A20 A(4,7,11) 116.382 -DE/DX = 0.0 ! ! A21 A(4,7,16) 116.1624 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.501 -DE/DX = 0.0 ! ! A23 A(11,7,16) 113.4393 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7656 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.3152 -DE/DX = 0.0 ! ! A26 A(9,8,11) 115.8622 -DE/DX = 0.0 ! ! A27 A(9,8,17) 117.1379 -DE/DX = 0.0 ! ! A28 A(11,8,17) 113.9056 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.5681 -DE/DX = 0.0 ! ! A30 A(8,9,18) 110.1705 -DE/DX = 0.0 ! ! A31 A(8,9,19) 107.7868 -DE/DX = 0.0 ! ! A32 A(10,9,18) 109.9233 -DE/DX = 0.0 ! ! A33 A(10,9,19) 109.8634 -DE/DX = 0.0 ! ! A34 A(18,9,19) 107.4174 -DE/DX = 0.0 ! ! A35 A(5,10,9) 112.9129 -DE/DX = 0.0 ! ! A36 A(5,10,20) 108.4374 -DE/DX = 0.0 ! ! A37 A(5,10,21) 110.0993 -DE/DX = 0.0 ! ! A38 A(9,10,20) 108.7716 -DE/DX = 0.0 ! ! A39 A(9,10,21) 110.1653 -DE/DX = 0.0 ! ! A40 A(20,10,21) 106.2073 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.3162 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7544 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7953 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1342 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2073 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5484 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.9038 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.3404 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0732 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9653 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8564 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0357 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5732 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.9524 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5338 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -0.9406 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6732 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.9546 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -178.8557 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.5166 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) -164.0818 -DE/DX = 0.0 ! ! D22 D(3,4,7,11) -96.462 -DE/DX = 0.0 ! ! D23 D(3,4,7,16) 41.1307 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) 15.4461 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 83.0659 -DE/DX = 0.0 ! ! D26 D(5,4,7,16) -139.3414 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.2873 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.9557 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.2992 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -2.4577 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) -36.1843 -DE/DX = 0.0 ! ! D32 D(4,5,10,20) 84.4248 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -159.7714 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) 146.2528 -DE/DX = 0.0 ! ! D35 D(6,5,10,20) -93.1381 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 22.6657 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 0.0549 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -152.4248 -DE/DX = 0.0 ! ! D39 D(16,7,8,9) 153.9963 -DE/DX = 0.0 ! ! D40 D(16,7,8,17) 1.5166 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -31.7577 -DE/DX = 0.0 ! ! D42 D(7,8,9,18) -154.1399 -DE/DX = 0.0 ! ! D43 D(7,8,9,19) 88.9403 -DE/DX = 0.0 ! ! D44 D(11,8,9,10) -99.975 -DE/DX = 0.0 ! ! D45 D(11,8,9,18) 137.6428 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 20.7229 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 121.0422 -DE/DX = 0.0 ! ! D48 D(17,8,9,18) -1.3399 -DE/DX = 0.0 ! ! D49 D(17,8,9,19) -118.2598 -DE/DX = 0.0 ! ! D50 D(8,9,10,5) 48.7046 -DE/DX = 0.0 ! ! D51 D(8,9,10,20) -71.7136 -DE/DX = 0.0 ! ! D52 D(8,9,10,21) 172.2552 -DE/DX = 0.0 ! ! D53 D(18,9,10,5) 171.2286 -DE/DX = 0.0 ! ! D54 D(18,9,10,20) 50.8104 -DE/DX = 0.0 ! ! D55 D(18,9,10,21) -65.2207 -DE/DX = 0.0 ! ! D56 D(19,9,10,5) -70.7714 -DE/DX = 0.0 ! ! D57 D(19,9,10,20) 168.8104 -DE/DX = 0.0 ! ! 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