Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83059/Gau-5507.inp" -scrdir="/home/scan-user-1/run/83059/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5508. 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 17-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5757743.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.58109 -1.00315 -0.09098 C -2.64682 0.38501 -0.0062 C -1.47657 1.13257 0.13891 C -0.22104 0.50984 0.19927 C -0.16736 -0.89906 0.088 C -1.34596 -1.64635 -0.04038 C 1.04464 1.30677 0.38041 C 2.34932 0.61069 0.06103 C 2.29196 -0.77626 -0.5028 C 1.17614 -1.59504 0.15848 O 1.81155 1.62745 -0.79125 H -3.49276 -1.58478 -0.19962 H -3.60917 0.88797 -0.05155 H -1.54197 2.21644 0.20446 H -1.3063 -2.73078 -0.10812 H 1.06261 2.03133 1.18839 H 3.22832 0.83037 0.64832 H 3.25386 -1.27745 -0.34681 H 2.12834 -0.73307 -1.58716 H 1.41401 -1.76701 1.21564 H 1.12166 -2.57376 -0.3326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 estimate D2E/DX2 ! ! R2 R(1,6) 1.3935 estimate D2E/DX2 ! ! R3 R(1,12) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3962 estimate D2E/DX2 ! ! R5 R(2,13) 1.0868 estimate D2E/DX2 ! ! R6 R(3,4) 1.4028 estimate D2E/DX2 ! ! R7 R(3,14) 1.0878 estimate D2E/DX2 ! ! R8 R(4,5) 1.4143 estimate D2E/DX2 ! ! R9 R(4,7) 1.5066 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,10) 1.5147 estimate D2E/DX2 ! ! R12 R(6,15) 1.0873 estimate D2E/DX2 ! ! R13 R(7,8) 1.5129 estimate D2E/DX2 ! ! R14 R(7,11) 1.4366 estimate D2E/DX2 ! ! R15 R(7,16) 1.0854 estimate D2E/DX2 ! ! R16 R(8,9) 1.4983 estimate D2E/DX2 ! ! R17 R(8,11) 1.4316 estimate D2E/DX2 ! ! R18 R(8,17) 1.0797 estimate D2E/DX2 ! ! R19 R(9,10) 1.5339 estimate D2E/DX2 ! ! R20 R(9,18) 1.0958 estimate D2E/DX2 ! ! R21 R(9,19) 1.0975 estimate D2E/DX2 ! ! R22 R(10,20) 1.0972 estimate D2E/DX2 ! ! R23 R(10,21) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9892 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0032 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0073 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0391 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0447 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.9162 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.129 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.298 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.5729 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.2171 estimate D2E/DX2 ! ! A11 A(3,4,7) 121.4839 estimate D2E/DX2 ! ! A12 A(5,4,7) 120.2988 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4297 estimate D2E/DX2 ! ! A14 A(4,5,10) 119.1914 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.3439 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1736 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.3695 estimate D2E/DX2 ! ! A18 A(5,6,15) 120.4556 estimate D2E/DX2 ! ! A19 A(4,7,8) 117.1118 estimate D2E/DX2 ! ! A20 A(4,7,11) 117.9365 estimate D2E/DX2 ! ! A21 A(4,7,16) 117.1619 estimate D2E/DX2 ! ! A22 A(8,7,16) 116.7445 estimate D2E/DX2 ! ! A23 A(11,7,16) 116.6968 estimate D2E/DX2 ! ! A24 A(7,8,9) 118.1872 estimate D2E/DX2 ! ! A25 A(7,8,17) 119.5795 estimate D2E/DX2 ! ! A26 A(9,8,11) 114.7745 estimate D2E/DX2 ! ! A27 A(9,8,17) 115.0999 estimate D2E/DX2 ! ! A28 A(11,8,17) 119.0213 estimate D2E/DX2 ! ! A29 A(8,9,10) 111.0849 estimate D2E/DX2 ! ! A30 A(8,9,18) 109.6464 estimate D2E/DX2 ! ! A31 A(8,9,19) 109.9437 estimate D2E/DX2 ! ! A32 A(10,9,18) 109.4539 estimate D2E/DX2 ! ! A33 A(10,9,19) 109.7866 estimate D2E/DX2 ! ! A34 A(18,9,19) 106.8291 estimate D2E/DX2 ! ! A35 A(5,10,9) 112.3274 estimate D2E/DX2 ! ! A36 A(5,10,20) 108.0083 estimate D2E/DX2 ! ! A37 A(5,10,21) 110.1976 estimate D2E/DX2 ! ! A38 A(9,10,20) 109.9596 estimate D2E/DX2 ! ! A39 A(9,10,21) 108.6366 estimate D2E/DX2 ! ! A40 A(20,10,21) 107.6042 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4481 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.6338 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.7362 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.1819 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.3688 estimate D2E/DX2 ! ! D6 D(2,1,6,15) -179.9616 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 179.4469 estimate D2E/DX2 ! ! D8 D(12,1,6,15) -0.1459 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1302 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.969 estimate D2E/DX2 ! ! D11 D(13,2,3,4) -179.9516 estimate D2E/DX2 ! ! D12 D(13,2,3,14) -0.0508 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.9771 estimate D2E/DX2 ! ! D14 D(2,3,4,7) -178.8924 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -178.9234 estimate D2E/DX2 ! ! D16 D(14,3,4,7) 1.2071 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -1.788 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -179.6417 estimate D2E/DX2 ! ! D19 D(7,4,5,6) 178.0831 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 0.2294 estimate D2E/DX2 ! ! D21 D(3,4,7,8) -163.8253 estimate D2E/DX2 ! ! D22 D(3,4,7,11) -97.5462 estimate D2E/DX2 ! ! D23 D(3,4,7,16) 49.9809 estimate D2E/DX2 ! ! D24 D(5,4,7,8) 16.3079 estimate D2E/DX2 ! ! D25 D(5,4,7,11) 82.587 estimate D2E/DX2 ! ! D26 D(5,4,7,16) -129.8859 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 1.5067 estimate D2E/DX2 ! ! D28 D(4,5,6,15) -178.905 estimate D2E/DX2 ! ! D29 D(10,5,6,1) 179.3355 estimate D2E/DX2 ! ! D30 D(10,5,6,15) -1.0762 estimate D2E/DX2 ! ! D31 D(4,5,10,9) -35.7334 estimate D2E/DX2 ! ! D32 D(4,5,10,20) 85.7021 estimate D2E/DX2 ! ! D33 D(4,5,10,21) -157.0109 estimate D2E/DX2 ! ! D34 D(6,5,10,9) 146.4111 estimate D2E/DX2 ! ! D35 D(6,5,10,20) -92.1534 estimate D2E/DX2 ! ! D36 D(6,5,10,21) 25.1335 estimate D2E/DX2 ! ! D37 D(4,7,8,9) 4.3221 estimate D2E/DX2 ! ! D38 D(4,7,8,17) -144.7239 estimate D2E/DX2 ! ! D39 D(16,7,8,9) 150.6577 estimate D2E/DX2 ! ! D40 D(16,7,8,17) 1.6117 estimate D2E/DX2 ! ! D41 D(7,8,9,10) -38.6032 estimate D2E/DX2 ! ! D42 D(7,8,9,18) -159.7114 estimate D2E/DX2 ! ! D43 D(7,8,9,19) 83.1229 estimate D2E/DX2 ! ! D44 D(11,8,9,10) -104.476 estimate D2E/DX2 ! ! D45 D(11,8,9,18) 134.4158 estimate D2E/DX2 ! ! D46 D(11,8,9,19) 17.2501 estimate D2E/DX2 ! ! D47 D(17,8,9,10) 111.7955 estimate D2E/DX2 ! ! D48 D(17,8,9,18) -9.3126 estimate D2E/DX2 ! ! D49 D(17,8,9,19) -126.4783 estimate D2E/DX2 ! ! D50 D(8,9,10,5) 53.7348 estimate D2E/DX2 ! ! D51 D(8,9,10,20) -66.578 estimate D2E/DX2 ! ! D52 D(8,9,10,21) 175.9025 estimate D2E/DX2 ! ! D53 D(18,9,10,5) 174.9559 estimate D2E/DX2 ! ! D54 D(18,9,10,20) 54.6432 estimate D2E/DX2 ! ! D55 D(18,9,10,21) -62.8763 estimate D2E/DX2 ! ! D56 D(19,9,10,5) -68.083 estimate D2E/DX2 ! ! D57 D(19,9,10,20) 171.6042 estimate D2E/DX2 ! ! D58 D(19,9,10,21) 54.0847 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 -2.581090 -1.003150 -0.090980 2 6 0 -2.646820 0.385010 -0.006200 3 6 0 -1.476570 1.132570 0.138910 4 6 0 -0.221040 0.509840 0.199270 5 6 0 -0.167360 -0.899060 0.088000 6 6 0 -1.345960 -1.646350 -0.040380 7 6 0 1.044640 1.306770 0.380410 8 6 0 2.349320 0.610690 0.061030 9 6 0 2.291960 -0.776260 -0.502800 10 6 0 1.176140 -1.595040 0.158480 11 8 0 1.811550 1.627450 -0.791250 12 1 0 -3.492760 -1.584780 -0.199620 13 1 0 -3.609170 0.887970 -0.051550 14 1 0 -1.541970 2.216440 0.204460 15 1 0 -1.306300 -2.730780 -0.108120 16 1 0 1.062610 2.031330 1.188390 17 1 0 3.228320 0.830370 0.648320 18 1 0 3.253860 -1.277450 -0.346810 19 1 0 2.128340 -0.733070 -1.587160 20 1 0 1.414010 -1.767010 1.215640 21 1 0 1.121660 -2.573760 -0.332600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392299 0.000000 3 C 2.415391 1.396205 0.000000 4 C 2.818372 2.437665 1.402780 0.000000 5 C 2.422594 2.793820 2.417466 1.414306 0.000000 6 C 1.393489 2.412432 2.787759 2.443774 1.401436 7 C 4.324796 3.824394 2.538733 1.506604 2.533798 8 C 5.190041 5.001686 3.862105 2.576050 2.934919 9 C 4.895681 5.097716 4.272849 2.908973 2.532268 10 C 3.811737 4.308450 3.804880 2.526716 1.514710 11 O 5.167758 4.694361 3.452801 2.522222 3.327524 12 H 1.086848 2.152463 3.400532 3.905214 3.407524 13 H 2.152867 1.086804 2.155014 3.418379 3.880594 14 H 3.396000 2.149234 1.087818 2.158093 3.407265 15 H 2.147112 3.393454 3.874982 3.431311 2.165836 16 H 4.911355 4.230518 2.890781 2.222847 3.363164 17 H 6.136579 5.928239 4.742026 3.493203 3.851692 18 H 5.846993 6.139854 5.331143 3.945572 3.469436 19 H 4.948760 5.152833 4.410817 3.202459 2.846744 20 H 4.272185 4.755462 4.233481 2.981684 2.127355 21 H 4.029337 4.802322 4.550824 3.405043 2.154785 6 7 8 9 10 6 C 0.000000 7 C 3.822689 0.000000 8 C 4.331236 1.512852 0.000000 9 C 3.768999 2.583579 1.498274 0.000000 10 C 2.530448 2.913254 2.500219 1.533866 0.000000 11 O 4.609929 1.436584 1.431565 2.468161 3.419090 12 H 2.153578 5.411607 6.246433 5.848813 4.682624 13 H 3.397797 4.692540 5.966000 6.147896 5.395243 14 H 3.875502 2.747546 4.212024 4.914823 4.681625 15 H 1.087267 4.697594 4.955562 4.113806 2.742898 16 H 4.564692 1.085422 2.223686 3.500569 3.771493 17 H 5.247141 2.251042 1.079727 2.187032 3.214654 18 H 4.624752 3.476736 2.132979 1.095799 2.161736 19 H 3.911185 3.034252 2.138002 1.097485 2.167242 20 H 3.034729 3.206582 2.803816 2.169198 1.097152 21 H 2.652288 3.946242 3.435523 2.151645 1.096367 11 12 13 14 15 11 O 0.000000 12 H 6.229298 0.000000 13 H 5.520706 2.479913 0.000000 14 H 3.547456 4.291636 2.470565 0.000000 15 H 5.402020 2.470282 4.289727 4.962684 0.000000 16 H 2.154763 5.979483 4.966916 2.790380 5.474520 17 H 2.171390 7.192000 6.873457 4.987371 5.815219 18 H 3.273565 6.755220 7.202597 5.959123 4.792098 19 H 2.511152 5.852131 6.156695 5.037925 4.239712 20 H 3.963332 5.110045 5.821256 5.062428 3.175103 21 H 4.282111 4.721084 5.868843 5.507211 2.443366 16 17 18 19 20 16 H 0.000000 17 H 2.534616 0.000000 18 H 4.255166 2.331060 0.000000 19 H 4.059725 2.941372 1.761140 0.000000 20 H 3.814657 3.218688 2.462918 3.071642 0.000000 21 H 4.850129 4.121689 2.495375 2.444476 1.770130 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 2.797025 0.469896 -0.169991 2 6 0 2.618721 -0.909399 -0.104803 3 6 0 1.342321 -1.440712 0.089868 4 6 0 0.221831 -0.606852 0.220151 5 6 0 0.414421 0.791256 0.128148 6 6 0 1.699769 1.320484 -0.050236 7 6 0 -1.155454 -1.170579 0.454997 8 6 0 -2.329094 -0.248111 0.209352 9 6 0 -2.052581 1.117948 -0.340419 10 6 0 -0.779031 1.712564 0.273788 11 8 0 -2.021495 -1.326468 -0.680540 12 1 0 3.791465 0.882983 -0.317256 13 1 0 3.473046 -1.573795 -0.204049 14 1 0 1.216909 -2.520140 0.139418 15 1 0 1.850477 2.395949 -0.103252 16 1 0 -1.263934 -1.896801 1.254357 17 1 0 -3.204498 -0.320573 0.837227 18 1 0 -2.901566 1.778271 -0.130723 19 1 0 -1.950511 1.068549 -1.432030 20 1 0 -0.932459 1.902383 1.343447 21 1 0 -0.574532 2.675960 -0.207948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2932403 0.9772063 0.7253743 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 581.8073807578 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 = 581.7914701328 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= 4.05D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275828862. 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= 8009868. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1620 31. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1009 332. Error on total polarization charges = 0.00688 SCF Done: E(RB3LYP) = -462.305646226 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -- -19.16014 -10.24343 -10.23763 -10.19913 -10.19792 Alpha occ. eigenvalues -- -10.19178 -10.19066 -10.18877 -10.18861 -10.18846 Alpha occ. eigenvalues -- -10.18479 -1.06955 -0.85981 -0.79863 -0.75792 Alpha occ. eigenvalues -- -0.73795 -0.67854 -0.64318 -0.60568 -0.59738 Alpha occ. eigenvalues -- -0.54410 -0.51758 -0.49629 -0.46444 -0.45579 Alpha occ. eigenvalues -- -0.44035 -0.43473 -0.41523 -0.41010 -0.38947 Alpha occ. eigenvalues -- -0.37217 -0.36160 -0.35370 -0.33194 -0.32850 Alpha occ. eigenvalues -- -0.28663 -0.27061 -0.24963 -0.23907 Alpha virt. eigenvalues -- -0.01258 -0.00226 0.08413 0.10387 0.10706 Alpha virt. eigenvalues -- 0.12232 0.13495 0.14367 0.15215 0.16176 Alpha virt. eigenvalues -- 0.17630 0.17807 0.20013 0.20317 0.21004 Alpha virt. eigenvalues -- 0.22309 0.24094 0.26341 0.29384 0.30270 Alpha virt. eigenvalues -- 0.31842 0.33503 0.36547 0.39418 0.47591 Alpha virt. eigenvalues -- 0.50684 0.51358 0.52084 0.52842 0.54881 Alpha virt. eigenvalues -- 0.54994 0.55987 0.56686 0.58903 0.59536 Alpha virt. eigenvalues -- 0.60334 0.61171 0.61593 0.62180 0.62380 Alpha virt. eigenvalues -- 0.65174 0.65700 0.69308 0.69398 0.73069 Alpha virt. eigenvalues -- 0.74489 0.76931 0.77652 0.80230 0.81535 Alpha virt. eigenvalues -- 0.81690 0.82600 0.83291 0.85712 0.86819 Alpha virt. eigenvalues -- 0.87587 0.89603 0.90065 0.90984 0.92239 Alpha virt. eigenvalues -- 0.93885 0.95525 0.97443 1.00501 1.04697 Alpha virt. eigenvalues -- 1.05318 1.08095 1.11140 1.15413 1.15834 Alpha virt. eigenvalues -- 1.18628 1.20800 1.23999 1.30808 1.32501 Alpha virt. eigenvalues -- 1.35321 1.35784 1.40343 1.41069 1.41715 Alpha virt. eigenvalues -- 1.43603 1.46711 1.53796 1.54218 1.59995 Alpha virt. eigenvalues -- 1.62073 1.67178 1.68662 1.72678 1.75498 Alpha virt. eigenvalues -- 1.77518 1.78801 1.79392 1.82806 1.84141 Alpha virt. eigenvalues -- 1.85304 1.87145 1.88690 1.90758 1.91559 Alpha virt. eigenvalues -- 1.95386 1.98417 1.98953 2.00509 2.02676 Alpha virt. eigenvalues -- 2.04569 2.06706 2.07716 2.09552 2.11060 Alpha virt. eigenvalues -- 2.12476 2.14301 2.19126 2.20667 2.23097 Alpha virt. eigenvalues -- 2.25428 2.28814 2.29720 2.31788 2.34090 Alpha virt. eigenvalues -- 2.35679 2.38669 2.40976 2.42094 2.42721 Alpha virt. eigenvalues -- 2.44121 2.46044 2.48214 2.48678 2.52479 Alpha virt. eigenvalues -- 2.54231 2.55078 2.56632 2.59181 2.60841 Alpha virt. eigenvalues -- 2.62656 2.63338 2.65484 2.68398 2.70000 Alpha virt. eigenvalues -- 2.73837 2.75235 2.76153 2.82109 2.82862 Alpha virt. eigenvalues -- 2.86059 2.87347 2.91657 2.94980 2.96539 Alpha virt. eigenvalues -- 3.00795 3.04639 3.05746 3.20705 3.23921 Alpha virt. eigenvalues -- 3.26915 3.27952 3.32910 3.34464 3.34986 Alpha virt. eigenvalues -- 3.44469 3.47447 3.49023 3.54221 3.84546 Alpha virt. eigenvalues -- 3.87568 4.12681 4.15670 4.16815 4.33390 Alpha virt. eigenvalues -- 4.40373 4.42341 4.53841 4.58909 4.69280 Alpha virt. eigenvalues -- 4.85462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.844275 0.540163 -0.028229 -0.040862 -0.025075 0.508144 2 C 0.540163 4.850397 0.508196 -0.023734 -0.039882 -0.033117 3 C -0.028229 0.508196 4.973503 0.496940 -0.031240 -0.058571 4 C -0.040862 -0.023734 0.496940 4.809909 0.531300 -0.023430 5 C -0.025075 -0.039882 -0.031240 0.531300 4.813584 0.518883 6 C 0.508144 -0.033117 -0.058571 -0.023430 0.518883 4.947089 7 C -0.000253 0.006403 -0.068795 0.350482 -0.039179 0.007887 8 C 0.000014 -0.000204 0.004103 -0.014200 -0.022005 0.000432 9 C -0.000216 0.000018 0.000249 -0.006851 -0.036640 0.002328 10 C 0.007303 -0.000162 0.009504 -0.054883 0.341580 -0.060210 11 O -0.000007 0.000035 -0.001734 -0.043791 0.003434 -0.000008 12 H 0.367446 -0.040008 0.004366 0.000989 0.003671 -0.036551 13 H -0.040376 0.369343 -0.036491 0.003527 0.000920 0.004393 14 H 0.004590 -0.041472 0.367466 -0.041456 0.004528 0.000720 15 H -0.043896 0.004651 0.000477 0.004824 -0.039320 0.369491 16 H 0.000003 -0.000013 -0.005920 -0.045312 0.004098 -0.000147 17 H -0.000001 0.000002 -0.000148 -0.000806 0.001189 0.000002 18 H 0.000002 0.000000 0.000002 0.000006 0.004809 -0.000128 19 H -0.000011 -0.000013 -0.000085 0.001381 -0.002587 0.000384 20 H -0.000252 0.000045 -0.000175 -0.003052 -0.032548 -0.001523 21 H 0.000221 0.000002 -0.000133 0.004314 -0.035770 -0.004741 7 8 9 10 11 12 1 C -0.000253 0.000014 -0.000216 0.007303 -0.000007 0.367446 2 C 0.006403 -0.000204 0.000018 -0.000162 0.000035 -0.040008 3 C -0.068795 0.004103 0.000249 0.009504 -0.001734 0.004366 4 C 0.350482 -0.014200 -0.006851 -0.054883 -0.043791 0.000989 5 C -0.039179 -0.022005 -0.036640 0.341580 0.003434 0.003671 6 C 0.007887 0.000432 0.002328 -0.060210 -0.000008 -0.036551 7 C 4.970288 0.296417 -0.040794 -0.027666 0.151363 0.000008 8 C 0.296417 4.853552 0.381910 -0.035256 0.142731 0.000000 9 C -0.040794 0.381910 4.955346 0.356736 -0.033325 0.000002 10 C -0.027666 -0.035256 0.356736 5.037743 -0.000347 -0.000175 11 O 0.151363 0.142731 -0.033325 -0.000347 8.309567 0.000000 12 H 0.000008 0.000000 0.000002 -0.000175 0.000000 0.613756 13 H -0.000160 0.000001 0.000000 0.000007 0.000001 -0.005761 14 H -0.006312 0.000059 0.000005 -0.000183 0.000258 -0.000190 15 H -0.000139 -0.000002 0.000168 -0.009575 0.000001 -0.005614 16 H 0.380323 -0.029059 0.001995 -0.000340 -0.029068 0.000000 17 H -0.020644 0.377701 -0.051818 0.002263 -0.023315 0.000000 18 H 0.003600 -0.032095 0.360380 -0.029579 0.002640 0.000000 19 H 0.000843 -0.034511 0.375495 -0.034353 -0.001445 0.000000 20 H 0.001126 -0.004333 -0.036862 0.373708 -0.000115 0.000003 21 H 0.000613 0.004977 -0.031605 0.373324 -0.000168 -0.000008 13 14 15 16 17 18 1 C -0.040376 0.004590 -0.043896 0.000003 -0.000001 0.000002 2 C 0.369343 -0.041472 0.004651 -0.000013 0.000002 0.000000 3 C -0.036491 0.367466 0.000477 -0.005920 -0.000148 0.000002 4 C 0.003527 -0.041456 0.004824 -0.045312 -0.000806 0.000006 5 C 0.000920 0.004528 -0.039320 0.004098 0.001189 0.004809 6 C 0.004393 0.000720 0.369491 -0.000147 0.000002 -0.000128 7 C -0.000160 -0.006312 -0.000139 0.380323 -0.020644 0.003600 8 C 0.000001 0.000059 -0.000002 -0.029059 0.377701 -0.032095 9 C 0.000000 0.000005 0.000168 0.001995 -0.051818 0.360380 10 C 0.000007 -0.000183 -0.009575 -0.000340 0.002263 -0.029579 11 O 0.000001 0.000258 0.000001 -0.029068 -0.023315 0.002640 12 H -0.005761 -0.000190 -0.005614 0.000000 0.000000 0.000000 13 H 0.613156 -0.005744 -0.000194 0.000000 0.000000 0.000000 14 H -0.005744 0.617769 0.000019 0.002578 0.000001 0.000000 15 H -0.000194 0.000019 0.618842 0.000003 0.000000 -0.000006 16 H 0.000000 0.002578 0.000003 0.602731 -0.000011 0.000026 17 H 0.000000 0.000001 0.000000 -0.000011 0.605274 -0.005838 18 H 0.000000 0.000000 -0.000006 0.000026 -0.005838 0.629295 19 H 0.000000 0.000001 -0.000007 -0.000090 0.004213 -0.030266 20 H 0.000000 0.000002 0.000495 -0.000026 0.000719 -0.004719 21 H 0.000000 0.000003 0.004889 -0.000009 -0.000238 -0.002315 19 20 21 1 C -0.000011 -0.000252 0.000221 2 C -0.000013 0.000045 0.000002 3 C -0.000085 -0.000175 -0.000133 4 C 0.001381 -0.003052 0.004314 5 C -0.002587 -0.032548 -0.035770 6 C 0.000384 -0.001523 -0.004741 7 C 0.000843 0.001126 0.000613 8 C -0.034511 -0.004333 0.004977 9 C 0.375495 -0.036862 -0.031605 10 C -0.034353 0.373708 0.373324 11 O -0.001445 -0.000115 -0.000168 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 -0.000007 0.000495 0.004889 16 H -0.000090 -0.000026 -0.000009 17 H 0.004213 0.000719 -0.000238 18 H -0.030266 -0.004719 -0.002315 19 H 0.600656 0.005662 -0.005693 20 H 0.005662 0.610704 -0.032461 21 H -0.005693 -0.032461 0.614807 Mulliken charges: 1 1 C -0.092982 2 C -0.100649 3 C -0.133286 4 C 0.094707 5 C 0.076249 6 C -0.141326 7 C 0.034589 8 C 0.109769 9 C -0.196521 10 C -0.249439 11 O -0.476705 12 H 0.098065 13 H 0.097376 14 H 0.097360 15 H 0.094894 16 H 0.118238 17 H 0.111455 18 H 0.104187 19 H 0.120427 20 H 0.123604 21 H 0.109989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005083 2 C -0.003273 3 C -0.035926 4 C 0.094707 5 C 0.076249 6 C -0.046432 7 C 0.152827 8 C 0.221224 9 C 0.028093 10 C -0.015846 11 O -0.476705 Electronic spatial extent (au): = 1590.6748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4284 Y= 1.6742 Z= 1.7564 Tot= 2.4641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1128 YY= -60.0709 ZZ= -66.2173 XY= -4.0433 XZ= -4.6609 YZ= -3.1492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6876 YY= 1.7294 ZZ= -4.4170 XY= -4.0433 XZ= -4.6609 YZ= -3.1492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7523 YYY= -1.4418 ZZZ= -0.5086 XYY= 6.7753 XXY= 7.8674 XXZ= 4.6395 XZZ= -8.5868 YZZ= -0.0098 YYZ= 3.4834 XYZ= 5.1105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.6347 YYYY= -588.1876 ZZZZ= -123.8182 XXXY= -12.9958 XXXZ= -30.7010 YYYX= -1.3481 YYYZ= -7.6542 ZZZX= 2.9139 ZZZY= 0.8357 XXYY= -326.5646 XXZZ= -264.5630 YYZZ= -126.1991 XXYZ= -9.9948 YYXZ= -8.9202 ZZXY= 1.4629 N-N= 5.817914701328D+02 E-N=-2.237094344958D+03 KE= 4.579144739385D+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 -0.002436201 -0.002149029 -0.000049518 2 6 -0.000839169 0.003897244 0.000126057 3 6 0.002160704 0.002420140 0.000990606 4 6 -0.005763345 -0.000176959 -0.002673874 5 6 0.005447134 -0.001687879 0.001350416 6 6 0.000799047 0.005280749 -0.000911462 7 6 0.013026110 -0.028800983 0.000603292 8 6 -0.024745617 0.006801460 0.002177548 9 6 0.003467989 -0.013147410 -0.001250216 10 6 -0.002198196 -0.002470016 -0.003959249 11 8 0.004002372 0.012811675 -0.001416979 12 1 0.000303671 0.000056766 0.000103343 13 1 0.000688806 0.000111441 0.000041183 14 1 0.000822372 -0.000281876 0.000595128 15 1 0.002277586 0.000679880 -0.000062282 16 1 -0.002358082 0.006811362 -0.001939345 17 1 0.005377075 0.010667389 0.001467930 18 1 -0.000234360 -0.000635569 -0.000534266 19 1 -0.000693239 0.001701070 0.001914936 20 1 0.002432328 -0.001436870 0.000194839 21 1 -0.001536988 -0.000452583 0.003231912 ------------------------------------------------------------------- Cartesian Forces: Max 0.028800983 RMS 0.006219435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014493028 RMS 0.003157690 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00710 0.01144 0.01217 0.01537 0.01830 Eigenvalues --- 0.02093 0.02103 0.02119 0.02162 0.02166 Eigenvalues --- 0.02183 0.02415 0.02615 0.03757 0.04278 Eigenvalues --- 0.05239 0.05887 0.08013 0.08178 0.09295 Eigenvalues --- 0.11490 0.13350 0.14271 0.15867 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17390 0.19857 Eigenvalues --- 0.22000 0.22598 0.22622 0.24586 0.26208 Eigenvalues --- 0.27568 0.29517 0.30377 0.31043 0.32000 Eigenvalues --- 0.33962 0.33999 0.34087 0.34151 0.35066 Eigenvalues --- 0.35130 0.35179 0.35185 0.35347 0.36027 Eigenvalues --- 0.38826 0.39444 0.41623 0.44384 0.45828 Eigenvalues --- 0.45971 0.46693 RFO step: Lambda=-7.25101917D-03 EMin= 7.09616680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03225618 RMS(Int)= 0.00132038 Iteration 2 RMS(Cart)= 0.00124200 RMS(Int)= 0.00063397 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00063397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63106 0.00277 0.00000 0.00700 0.00696 2.63803 R2 2.63331 0.00331 0.00000 0.00788 0.00783 2.64115 R3 2.05384 -0.00030 0.00000 -0.00082 -0.00082 2.05302 R4 2.63844 -0.00165 0.00000 -0.00323 -0.00322 2.63523 R5 2.05376 -0.00056 0.00000 -0.00156 -0.00156 2.05220 R6 2.65087 -0.00223 0.00000 -0.00578 -0.00573 2.64514 R7 2.05568 -0.00029 0.00000 -0.00082 -0.00082 2.05486 R8 2.67265 -0.00299 0.00000 -0.00961 -0.00935 2.66330 R9 2.84707 -0.00563 0.00000 -0.02489 -0.02460 2.82247 R10 2.64833 -0.00315 0.00000 -0.00712 -0.00713 2.64120 R11 2.86239 0.00020 0.00000 0.00624 0.00618 2.86856 R12 2.05464 -0.00059 0.00000 -0.00165 -0.00165 2.05299 R13 2.85888 -0.01449 0.00000 -0.06530 -0.06522 2.79366 R14 2.71475 0.00130 0.00000 0.00789 0.00798 2.72273 R15 2.05115 0.00306 0.00000 0.00849 0.00849 2.05964 R16 2.83133 0.01400 0.00000 0.04483 0.04477 2.87609 R17 2.70527 0.00252 0.00000 0.01327 0.01332 2.71859 R18 2.04039 0.00735 0.00000 0.01999 0.01999 2.06038 R19 2.89859 0.00097 0.00000 0.00987 0.00930 2.90788 R20 2.07076 0.00001 0.00000 0.00003 0.00003 2.07079 R21 2.07395 -0.00172 0.00000 -0.00497 -0.00497 2.06898 R22 2.07332 0.00094 0.00000 0.00271 0.00271 2.07603 R23 2.07183 -0.00097 0.00000 -0.00278 -0.00278 2.06905 A1 2.09421 -0.00061 0.00000 0.00043 0.00035 2.09456 A2 2.09445 0.00042 0.00000 0.00049 0.00052 2.09497 A3 2.09452 0.00019 0.00000 -0.00090 -0.00087 2.09366 A4 2.09508 -0.00242 0.00000 -0.00889 -0.00891 2.08617 A5 2.09517 0.00164 0.00000 0.00701 0.00702 2.10220 A6 2.09293 0.00078 0.00000 0.00188 0.00189 2.09482 A7 2.11410 -0.00070 0.00000 -0.00576 -0.00570 2.10840 A8 2.08214 0.00123 0.00000 0.00813 0.00809 2.09024 A9 2.08694 -0.00053 0.00000 -0.00236 -0.00239 2.08455 A10 2.06328 0.00611 0.00000 0.02675 0.02655 2.08982 A11 2.12029 -0.00707 0.00000 -0.01686 -0.01717 2.10313 A12 2.09961 0.00096 0.00000 -0.00993 -0.00955 2.09006 A13 2.10189 -0.00516 0.00000 -0.02409 -0.02414 2.07776 A14 2.08028 0.00173 0.00000 0.00930 0.00937 2.08965 A15 2.10040 0.00341 0.00000 0.01525 0.01513 2.11553 A16 2.09743 0.00280 0.00000 0.01228 0.01223 2.10966 A17 2.08339 0.00096 0.00000 0.00793 0.00795 2.09134 A18 2.10235 -0.00375 0.00000 -0.02017 -0.02016 2.08219 A19 2.04399 0.00398 0.00000 0.02888 0.02779 2.07177 A20 2.05838 0.00390 0.00000 -0.00206 -0.00376 2.05462 A21 2.04486 -0.00350 0.00000 -0.01367 -0.01822 2.02664 A22 2.03758 0.00173 0.00000 0.04897 0.04757 2.08515 A23 2.03674 -0.00582 0.00000 -0.06029 -0.06229 1.97445 A24 2.06276 -0.00208 0.00000 -0.00566 -0.00549 2.05726 A25 2.08706 -0.00308 0.00000 -0.01275 -0.01310 2.07395 A26 2.00319 0.00276 0.00000 0.02734 0.02757 2.03076 A27 2.00887 0.00524 0.00000 0.03061 0.03074 2.03961 A28 2.07731 -0.00830 0.00000 -0.07143 -0.07163 2.00568 A29 1.93880 0.00030 0.00000 0.00653 0.00616 1.94495 A30 1.91369 0.00228 0.00000 0.01775 0.01768 1.93138 A31 1.91888 -0.00287 0.00000 -0.02608 -0.02617 1.89271 A32 1.91033 -0.00088 0.00000 0.01136 0.01122 1.92155 A33 1.91614 0.00083 0.00000 -0.01357 -0.01376 1.90238 A34 1.86452 0.00035 0.00000 0.00411 0.00431 1.86883 A35 1.96048 -0.00351 0.00000 -0.01042 -0.01066 1.94982 A36 1.88510 0.00174 0.00000 0.01553 0.01545 1.90055 A37 1.92331 0.00082 0.00000 -0.00211 -0.00196 1.92135 A38 1.91916 -0.00076 0.00000 -0.01381 -0.01373 1.90543 A39 1.89607 0.00343 0.00000 0.02689 0.02707 1.92313 A40 1.87805 -0.00171 0.00000 -0.01691 -0.01683 1.86122 D1 -0.00782 0.00029 0.00000 0.00635 0.00644 -0.00138 D2 3.13520 0.00028 0.00000 0.00478 0.00474 3.13994 D3 3.13699 -0.00003 0.00000 0.00300 0.00309 3.14007 D4 -0.00318 -0.00004 0.00000 0.00142 0.00139 -0.00179 D5 -0.00644 -0.00009 0.00000 0.00475 0.00487 -0.00157 D6 -3.14092 -0.00048 0.00000 -0.00232 -0.00238 3.13989 D7 3.13194 0.00023 0.00000 0.00811 0.00822 3.14016 D8 -0.00255 -0.00016 0.00000 0.00104 0.00097 -0.00157 D9 0.00227 0.00018 0.00000 0.00077 0.00067 0.00294 D10 -3.14105 0.00008 0.00000 0.00388 0.00367 -3.13738 D11 -3.14075 0.00019 0.00000 0.00234 0.00236 -3.13839 D12 -0.00089 0.00009 0.00000 0.00545 0.00536 0.00448 D13 0.01705 -0.00076 0.00000 -0.01818 -0.01860 -0.00155 D14 -3.12226 -0.00022 0.00000 -0.00074 -0.00087 -3.12313 D15 -3.12280 -0.00067 0.00000 -0.02131 -0.02160 3.13878 D16 0.02107 -0.00013 0.00000 -0.00386 -0.00387 0.01720 D17 -0.03121 0.00105 0.00000 0.02959 0.02982 -0.00139 D18 -3.13534 0.00155 0.00000 0.01515 0.01584 -3.11949 D19 3.10814 0.00050 0.00000 0.01235 0.01221 3.12035 D20 0.00400 0.00100 0.00000 -0.00208 -0.00177 0.00224 D21 -2.85929 -0.00039 0.00000 0.01258 0.01305 -2.84624 D22 -1.70250 0.00691 0.00000 0.04347 0.04276 -1.65974 D23 0.87233 -0.00470 0.00000 -0.11234 -0.11048 0.76186 D24 0.28463 0.00015 0.00000 0.03034 0.03074 0.31537 D25 1.44141 0.00746 0.00000 0.06123 0.06045 1.50187 D26 -2.26694 -0.00415 0.00000 -0.09459 -0.09279 -2.35972 D27 0.02630 -0.00068 0.00000 -0.02344 -0.02335 0.00294 D28 -3.12248 -0.00027 0.00000 -0.01618 -0.01603 -3.13851 D29 3.12999 -0.00123 0.00000 -0.00898 -0.00930 3.12069 D30 -0.01878 -0.00082 0.00000 -0.00172 -0.00198 -0.02077 D31 -0.62367 0.00061 0.00000 0.00495 0.00504 -0.61863 D32 1.49578 -0.00138 0.00000 -0.00837 -0.00849 1.48730 D33 -2.74036 -0.00197 0.00000 -0.02083 -0.02087 -2.76122 D34 2.55536 0.00130 0.00000 -0.00860 -0.00838 2.54697 D35 -1.60838 -0.00069 0.00000 -0.02193 -0.02191 -1.63029 D36 0.43866 -0.00128 0.00000 -0.03438 -0.03429 0.40438 D37 0.07543 -0.00164 0.00000 -0.05362 -0.05390 0.02154 D38 -2.52591 -0.00341 0.00000 -0.08730 -0.08779 -2.61369 D39 2.62947 0.00087 0.00000 0.04953 0.05132 2.68079 D40 0.02813 -0.00090 0.00000 0.01585 0.01743 0.04556 D41 -0.67375 0.00166 0.00000 0.04764 0.04752 -0.62623 D42 -2.78749 0.00106 0.00000 0.01735 0.01697 -2.77052 D43 1.45077 0.00097 0.00000 0.01719 0.01696 1.46773 D44 -1.82345 -0.00261 0.00000 0.02115 0.02139 -1.80206 D45 2.34600 -0.00322 0.00000 -0.00914 -0.00916 2.33683 D46 0.30107 -0.00330 0.00000 -0.00930 -0.00917 0.29190 D47 1.95120 0.00095 0.00000 0.06728 0.06774 2.01894 D48 -0.16254 0.00035 0.00000 0.03699 0.03719 -0.12535 D49 -2.20746 0.00026 0.00000 0.03683 0.03718 -2.17028 D50 0.93785 -0.00335 0.00000 -0.03154 -0.03177 0.90607 D51 -1.16200 -0.00272 0.00000 -0.03482 -0.03500 -1.19701 D52 3.07008 -0.00222 0.00000 -0.02230 -0.02242 3.04766 D53 3.05356 -0.00090 0.00000 0.00245 0.00242 3.05598 D54 0.95370 -0.00026 0.00000 -0.00084 -0.00080 0.95290 D55 -1.09740 0.00023 0.00000 0.01169 0.01178 -1.08562 D56 -1.18827 -0.00051 0.00000 0.00619 0.00610 -1.18217 D57 2.99506 0.00013 0.00000 0.00290 0.00288 2.99793 D58 0.94396 0.00062 0.00000 0.01543 0.01545 0.95941 Item Value Threshold Converged? Maximum Force 0.014493 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.176438 0.001800 NO RMS Displacement 0.032696 0.001200 NO Predicted change in Energy=-3.931086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581867 -0.988282 -0.104697 2 6 0 -2.639652 0.402418 0.001994 3 6 0 -1.459668 1.129593 0.155254 4 6 0 -0.219413 0.482230 0.199761 5 6 0 -0.159239 -0.921597 0.090486 6 6 0 -1.347448 -1.642141 -0.059309 7 6 0 1.038275 1.265610 0.387717 8 6 0 2.329332 0.626001 0.056717 9 6 0 2.300525 -0.794985 -0.487654 10 6 0 1.183310 -1.625769 0.167699 11 8 0 1.773345 1.646249 -0.791568 12 1 0 -3.496194 -1.563019 -0.222918 13 1 0 -3.594824 0.917886 -0.033921 14 1 0 -1.500588 2.212684 0.242672 15 1 0 -1.306084 -2.724667 -0.141025 16 1 0 1.006656 2.049682 1.144122 17 1 0 3.220601 0.923737 0.609668 18 1 0 3.269628 -1.284974 -0.340826 19 1 0 2.123881 -0.748851 -1.567181 20 1 0 1.434120 -1.798703 1.223201 21 1 0 1.118674 -2.611370 -0.304751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395983 0.000000 3 C 2.410871 1.394501 0.000000 4 C 2.799337 2.429617 1.399747 0.000000 5 C 2.431393 2.813058 2.429545 1.409358 0.000000 6 C 1.397635 2.419456 2.782290 2.419200 1.397663 7 C 4.292778 3.797504 2.512422 1.493584 2.511227 8 C 5.172218 4.974312 3.823589 2.556801 2.930731 9 C 4.901202 5.106748 4.272749 2.907560 2.529964 10 C 3.828466 4.330824 3.818051 2.532256 1.517979 11 O 5.136188 4.653107 3.408193 2.511725 3.332677 12 H 1.086412 2.155735 3.397147 3.885742 3.412464 13 H 2.159761 1.085979 2.153949 3.411422 3.899028 14 H 3.396471 2.152314 1.087383 2.153537 3.412637 15 H 2.154989 3.402575 3.868681 3.403113 2.149399 16 H 4.864800 4.160949 2.811971 2.202719 3.361243 17 H 6.150998 5.914694 4.706781 3.492370 3.885630 18 H 5.863769 6.155031 5.333149 3.948247 3.474939 19 H 4.933584 5.145773 4.397404 3.182558 2.826719 20 H 4.306768 4.788726 4.253168 2.997375 2.142697 21 H 4.045793 4.827217 4.566646 3.408133 2.155135 6 7 8 9 10 6 C 0.000000 7 C 3.787681 0.000000 8 C 4.321647 1.478339 0.000000 9 C 3.769464 2.570136 1.521963 0.000000 10 C 2.540972 2.903363 2.529061 1.538785 0.000000 11 O 4.592283 1.440807 1.438616 2.515931 3.460411 12 H 2.156418 5.379166 6.229506 5.853368 4.696198 13 H 3.406623 4.665222 5.932034 6.155887 5.416770 14 H 3.869667 2.713635 4.149750 4.901828 4.684299 15 H 1.086394 4.658101 4.947962 4.105052 2.738607 16 H 4.540882 1.089916 2.226834 3.525467 3.807039 17 H 5.281887 2.220064 1.090304 2.237110 3.293307 18 H 4.639419 3.466293 2.166569 1.095814 2.174273 19 H 3.888672 3.009688 2.137632 1.094857 2.159507 20 H 3.066996 3.200741 2.835715 2.164517 1.098588 21 H 2.661090 3.939156 3.475187 2.174737 1.094896 11 12 13 14 15 11 O 0.000000 12 H 6.196032 0.000000 13 H 5.470080 2.490048 0.000000 14 H 3.479819 4.295946 2.477666 0.000000 15 H 5.386186 2.480467 4.303254 4.956056 0.000000 16 H 2.120723 5.932627 4.882864 2.669355 5.458459 17 H 2.140102 7.210581 6.845747 4.907718 5.862190 18 H 3.321762 6.772559 7.215780 5.943824 4.801018 19 H 2.541841 5.835679 6.150811 5.018270 4.207425 20 H 4.005255 5.143423 5.852391 5.066081 3.198005 21 H 4.335079 4.733153 5.894578 5.516494 2.432918 16 17 18 19 20 16 H 0.000000 17 H 2.540658 0.000000 18 H 4.294886 2.405046 0.000000 19 H 4.053535 2.956183 1.761849 0.000000 20 H 3.872860 3.313551 2.465601 3.060097 0.000000 21 H 4.882334 4.213222 2.527298 2.464376 1.759139 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 2.789779 0.464403 -0.181647 2 6 0 2.610485 -0.917215 -0.093597 3 6 0 1.330605 -1.432684 0.108477 4 6 0 0.224678 -0.581981 0.220381 5 6 0 0.403779 0.813028 0.130016 6 6 0 1.690760 1.320479 -0.069073 7 6 0 -1.139800 -1.140067 0.460242 8 6 0 -2.314248 -0.280904 0.199481 9 6 0 -2.064564 1.124138 -0.329562 10 6 0 -0.791441 1.736693 0.280187 11 8 0 -1.982949 -1.365045 -0.686235 12 1 0 3.783490 0.874915 -0.337566 13 1 0 3.459199 -1.588995 -0.181607 14 1 0 1.187149 -2.508082 0.181570 15 1 0 1.833942 2.395286 -0.136455 16 1 0 -1.209938 -1.932440 1.205320 17 1 0 -3.217354 -0.431087 0.791601 18 1 0 -2.926320 1.771066 -0.130390 19 1 0 -1.948224 1.069287 -1.416837 20 1 0 -0.959869 1.929685 1.348495 21 1 0 -0.578672 2.705379 -0.183679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2674234 0.9865745 0.7278403 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 582.0906476667 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 = 582.0747453964 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= 3.99D-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= 0.999995 0.001920 0.000414 -0.002333 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275849922. 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= 8068800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1601 1031. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1005 330. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309583342 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.000315065 -0.000842972 0.000008211 2 6 -0.000082430 0.000061790 -0.000232738 3 6 0.000628606 0.000848402 0.000331125 4 6 -0.002293376 -0.000054738 0.000197506 5 6 0.002154496 -0.000773224 0.000281347 6 6 -0.001830025 0.001307893 -0.000426862 7 6 0.001810650 -0.003037554 0.003372446 8 6 -0.003448403 0.000037608 0.002795016 9 6 0.001533854 -0.003248771 -0.001374715 10 6 -0.001209902 0.002383504 -0.000172414 11 8 0.002396768 0.000906774 -0.005968031 12 1 0.000273912 -0.000151856 -0.000030455 13 1 -0.000002575 -0.000245972 0.000045462 14 1 0.000572157 -0.000147121 0.000206061 15 1 -0.000034878 -0.000384624 -0.000082899 16 1 -0.000406830 -0.000064824 0.000891225 17 1 -0.000323754 0.001565679 -0.000635164 18 1 -0.000550233 0.000917061 0.000520151 19 1 0.000297864 0.001152993 -0.000308051 20 1 0.000174308 -0.000337177 0.000146949 21 1 0.000024725 0.000107127 0.000435829 ------------------------------------------------------------------- Cartesian Forces: Max 0.005968031 RMS 0.001456396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532707 RMS 0.000771270 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 Update second derivatives using D2CorX and points 1 2 DE= -3.94D-03 DEPred=-3.93D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9272D-01 Trust test= 1.00D+00 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01132 0.01218 0.01540 0.01840 Eigenvalues --- 0.02092 0.02104 0.02119 0.02162 0.02165 Eigenvalues --- 0.02183 0.02362 0.02733 0.03768 0.04167 Eigenvalues --- 0.05227 0.05913 0.08026 0.08215 0.09242 Eigenvalues --- 0.11534 0.13386 0.14581 0.15209 0.15969 Eigenvalues --- 0.16000 0.16000 0.16025 0.17143 0.20223 Eigenvalues --- 0.22002 0.22438 0.22636 0.24099 0.25937 Eigenvalues --- 0.27741 0.29703 0.30197 0.30892 0.31968 Eigenvalues --- 0.33978 0.33996 0.34083 0.34178 0.35065 Eigenvalues --- 0.35140 0.35178 0.35184 0.35315 0.36097 Eigenvalues --- 0.39176 0.39623 0.41601 0.44403 0.45857 Eigenvalues --- 0.46176 0.46714 RFO step: Lambda=-4.37065461D-04 EMin= 7.06218272D-03 Quartic linear search produced a step of 0.08241. Iteration 1 RMS(Cart)= 0.01602633 RMS(Int)= 0.00015757 Iteration 2 RMS(Cart)= 0.00018442 RMS(Int)= 0.00006564 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63803 0.00044 0.00057 0.00085 0.00143 2.63945 R2 2.64115 -0.00091 0.00065 -0.00230 -0.00166 2.63949 R3 2.05302 -0.00015 -0.00007 -0.00043 -0.00050 2.05252 R4 2.63523 0.00055 -0.00027 0.00138 0.00112 2.63635 R5 2.05220 -0.00011 -0.00013 -0.00031 -0.00044 2.05176 R6 2.64514 -0.00082 -0.00047 -0.00184 -0.00231 2.64283 R7 2.05486 -0.00015 -0.00007 -0.00044 -0.00050 2.05435 R8 2.66330 -0.00061 -0.00077 -0.00151 -0.00227 2.66103 R9 2.82247 0.00004 -0.00203 0.00012 -0.00191 2.82056 R10 2.64120 0.00081 -0.00059 0.00211 0.00151 2.64271 R11 2.86856 -0.00069 0.00051 -0.00216 -0.00164 2.86692 R12 2.05299 0.00039 -0.00014 0.00123 0.00109 2.05408 R13 2.79366 -0.00311 -0.00537 -0.01187 -0.01735 2.77631 R14 2.72273 0.00453 0.00066 0.01532 0.01600 2.73873 R15 2.05964 0.00058 0.00070 0.00155 0.00225 2.06189 R16 2.87609 0.00032 0.00369 0.00030 0.00399 2.88009 R17 2.71859 0.00105 0.00110 0.00123 0.00241 2.72100 R18 2.06038 -0.00016 0.00165 -0.00102 0.00063 2.06101 R19 2.90788 0.00023 0.00077 0.00088 0.00162 2.90950 R20 2.07079 -0.00083 0.00000 -0.00262 -0.00261 2.06817 R21 2.06898 0.00031 -0.00041 0.00111 0.00070 2.06968 R22 2.07603 0.00023 0.00022 0.00067 0.00089 2.07692 R23 2.06905 -0.00028 -0.00023 -0.00083 -0.00105 2.06800 A1 2.09456 -0.00005 0.00003 -0.00006 -0.00004 2.09451 A2 2.09497 0.00030 0.00004 0.00187 0.00192 2.09690 A3 2.09366 -0.00025 -0.00007 -0.00181 -0.00188 2.09178 A4 2.08617 -0.00006 -0.00073 0.00013 -0.00061 2.08556 A5 2.10220 -0.00018 0.00058 -0.00156 -0.00098 2.10122 A6 2.09482 0.00024 0.00016 0.00143 0.00159 2.09641 A7 2.10840 -0.00050 -0.00047 -0.00226 -0.00273 2.10567 A8 2.09024 0.00085 0.00067 0.00504 0.00571 2.09594 A9 2.08455 -0.00035 -0.00020 -0.00278 -0.00297 2.08157 A10 2.08982 0.00103 0.00219 0.00398 0.00615 2.09597 A11 2.10313 -0.00028 -0.00141 -0.00040 -0.00180 2.10132 A12 2.09006 -0.00075 -0.00079 -0.00332 -0.00419 2.08587 A13 2.07776 -0.00075 -0.00199 -0.00313 -0.00512 2.07264 A14 2.08965 -0.00044 0.00077 -0.00117 -0.00044 2.08922 A15 2.11553 0.00119 0.00125 0.00422 0.00550 2.12104 A16 2.10966 0.00033 0.00101 0.00135 0.00234 2.11199 A17 2.09134 -0.00023 0.00066 -0.00149 -0.00083 2.09051 A18 2.08219 -0.00011 -0.00166 0.00014 -0.00151 2.08068 A19 2.07177 0.00139 0.00229 0.00601 0.00818 2.07996 A20 2.05462 -0.00136 -0.00031 -0.00731 -0.00769 2.04693 A21 2.02664 -0.00058 -0.00150 -0.00307 -0.00494 2.02170 A22 2.08515 -0.00068 0.00392 -0.00556 -0.00173 2.08341 A23 1.97445 0.00133 -0.00513 0.01251 0.00719 1.98164 A24 2.05726 0.00016 -0.00045 0.00774 0.00724 2.06450 A25 2.07395 -0.00143 -0.00108 -0.00515 -0.00633 2.06763 A26 2.03076 -0.00241 0.00227 -0.00999 -0.00771 2.02305 A27 2.03961 0.00128 0.00253 0.00493 0.00740 2.04701 A28 2.00568 0.00003 -0.00590 -0.00869 -0.01469 1.99099 A29 1.94495 -0.00103 0.00051 -0.00571 -0.00528 1.93967 A30 1.93138 0.00014 0.00146 -0.00473 -0.00327 1.92811 A31 1.89271 -0.00063 -0.00216 -0.00814 -0.01025 1.88245 A32 1.92155 0.00053 0.00092 0.00525 0.00619 1.92774 A33 1.90238 0.00097 -0.00113 0.00823 0.00700 1.90938 A34 1.86883 0.00007 0.00035 0.00556 0.00586 1.87469 A35 1.94982 0.00107 -0.00088 0.00818 0.00716 1.95699 A36 1.90055 -0.00040 0.00127 -0.00099 0.00034 1.90089 A37 1.92135 -0.00016 -0.00016 -0.00089 -0.00104 1.92031 A38 1.90543 -0.00017 -0.00113 -0.00092 -0.00203 1.90339 A39 1.92313 -0.00033 0.00223 -0.00164 0.00063 1.92376 A40 1.86122 -0.00006 -0.00139 -0.00433 -0.00573 1.85549 D1 -0.00138 0.00006 0.00053 0.00269 0.00322 0.00183 D2 3.13994 0.00008 0.00039 0.00262 0.00298 -3.14026 D3 3.14007 0.00001 0.00025 0.00130 0.00157 -3.14154 D4 -0.00179 0.00003 0.00011 0.00122 0.00133 -0.00046 D5 -0.00157 -0.00003 0.00040 -0.00079 -0.00035 -0.00192 D6 3.13989 -0.00007 -0.00020 -0.00294 -0.00310 3.13678 D7 3.14016 0.00001 0.00068 0.00061 0.00129 3.14145 D8 -0.00157 -0.00003 0.00008 -0.00154 -0.00146 -0.00303 D9 0.00294 0.00004 0.00005 0.00065 0.00067 0.00360 D10 -3.13738 -0.00001 0.00030 -0.00281 -0.00255 -3.13994 D11 -3.13839 0.00002 0.00019 0.00072 0.00090 -3.13748 D12 0.00448 -0.00003 0.00044 -0.00274 -0.00232 0.00216 D13 -0.00155 -0.00016 -0.00153 -0.00587 -0.00742 -0.00896 D14 -3.12313 -0.00029 -0.00007 -0.02061 -0.02071 3.13934 D15 3.13878 -0.00011 -0.00178 -0.00241 -0.00422 3.13456 D16 0.01720 -0.00024 -0.00032 -0.01716 -0.01751 -0.00031 D17 -0.00139 0.00018 0.00246 0.00767 0.01012 0.00873 D18 -3.11949 0.00024 0.00131 0.01114 0.01244 -3.10705 D19 3.12035 0.00032 0.00101 0.02234 0.02333 -3.13951 D20 0.00224 0.00038 -0.00015 0.02581 0.02565 0.02789 D21 -2.84624 -0.00005 0.00108 -0.00642 -0.00533 -2.85157 D22 -1.65974 0.00016 0.00352 -0.00708 -0.00376 -1.66350 D23 0.76186 -0.00012 -0.00910 0.00089 -0.00807 0.75378 D24 0.31537 -0.00020 0.00253 -0.02125 -0.01867 0.29670 D25 1.50187 0.00001 0.00498 -0.02191 -0.01710 1.48477 D26 -2.35972 -0.00026 -0.00765 -0.01394 -0.02141 -2.38113 D27 0.00294 -0.00009 -0.00192 -0.00440 -0.00630 -0.00336 D28 -3.13851 -0.00005 -0.00132 -0.00226 -0.00356 3.14111 D29 3.12069 -0.00017 -0.00077 -0.00800 -0.00875 3.11194 D30 -0.02077 -0.00013 -0.00016 -0.00586 -0.00602 -0.02678 D31 -0.61863 -0.00022 0.00042 -0.01205 -0.01162 -0.63025 D32 1.48730 -0.00003 -0.00070 -0.00868 -0.00937 1.47793 D33 -2.76122 -0.00043 -0.00172 -0.01497 -0.01666 -2.77789 D34 2.54697 -0.00013 -0.00069 -0.00840 -0.00908 2.53789 D35 -1.63029 0.00006 -0.00181 -0.00503 -0.00684 -1.63713 D36 0.40438 -0.00034 -0.00283 -0.01132 -0.01413 0.39025 D37 0.02154 -0.00010 -0.00444 0.00082 -0.00372 0.01782 D38 -2.61369 -0.00050 -0.00723 -0.01634 -0.02357 -2.63726 D39 2.68079 0.00002 0.00423 -0.00593 -0.00162 2.67917 D40 0.04556 -0.00038 0.00144 -0.02309 -0.02147 0.02409 D41 -0.62623 0.00085 0.00392 0.01706 0.02095 -0.60528 D42 -2.77052 0.00080 0.00140 0.01769 0.01903 -2.75149 D43 1.46773 0.00101 0.00140 0.01849 0.01985 1.48758 D44 -1.80206 -0.00109 0.00176 0.00805 0.00990 -1.79216 D45 2.33683 -0.00113 -0.00076 0.00868 0.00798 2.34482 D46 0.29190 -0.00093 -0.00076 0.00948 0.00880 0.30070 D47 2.01894 0.00046 0.00558 0.03094 0.03659 2.05553 D48 -0.12535 0.00041 0.00306 0.03156 0.03467 -0.09068 D49 -2.17028 0.00062 0.00306 0.03236 0.03548 -2.13480 D50 0.90607 -0.00045 -0.00262 -0.01202 -0.01462 0.89146 D51 -1.19701 -0.00051 -0.00288 -0.01538 -0.01826 -1.21527 D52 3.04766 -0.00015 -0.00185 -0.00865 -0.01050 3.03715 D53 3.05598 -0.00062 0.00020 -0.01830 -0.01810 3.03788 D54 0.95290 -0.00068 -0.00007 -0.02167 -0.02174 0.93116 D55 -1.08562 -0.00032 0.00097 -0.01494 -0.01398 -1.09961 D56 -1.18217 0.00034 0.00050 -0.00371 -0.00315 -1.18532 D57 2.99793 0.00028 0.00024 -0.00708 -0.00680 2.99114 D58 0.95941 0.00064 0.00127 -0.00035 0.00096 0.96037 Item Value Threshold Converged? Maximum Force 0.004533 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.061332 0.001800 NO RMS Displacement 0.016038 0.001200 NO Predicted change in Energy=-2.471371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583561 -0.984541 -0.113910 2 6 0 -2.640979 0.405342 0.011833 3 6 0 -1.459814 1.129628 0.174781 4 6 0 -0.222889 0.477911 0.208784 5 6 0 -0.159858 -0.923718 0.088933 6 6 0 -1.350365 -1.639182 -0.073876 7 6 0 1.037605 1.258577 0.380508 8 6 0 2.322077 0.626412 0.050461 9 6 0 2.308764 -0.802544 -0.479367 10 6 0 1.182496 -1.625705 0.172115 11 8 0 1.760413 1.625789 -0.820783 12 1 0 -3.496611 -1.558852 -0.241269 13 1 0 -3.596297 0.920485 -0.017174 14 1 0 -1.493381 2.211583 0.275128 15 1 0 -1.310374 -2.721369 -0.167597 16 1 0 1.007987 2.050513 1.130491 17 1 0 3.214823 0.953142 0.585009 18 1 0 3.278408 -1.281777 -0.312323 19 1 0 2.147373 -0.757920 -1.561717 20 1 0 1.429415 -1.798180 1.229100 21 1 0 1.118138 -2.613865 -0.293687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.411609 1.395096 0.000000 4 C 2.795651 2.427183 1.398526 0.000000 5 C 2.432936 2.815724 2.431766 1.408155 0.000000 6 C 1.396758 2.419320 2.782108 2.415198 1.398464 7 C 4.288225 3.794195 2.509194 1.492574 2.506262 8 C 5.165992 4.968128 3.817248 2.554207 2.926497 9 C 4.909330 5.118615 4.285251 2.919312 2.536088 10 C 3.830938 4.332413 3.817548 2.530148 1.517110 11 O 5.116991 4.642735 3.406931 2.512194 3.318887 12 H 1.086147 2.157365 3.398466 3.881779 3.412675 13 H 2.159656 1.085747 2.155260 3.409811 3.901468 14 H 3.399272 2.156111 1.087116 2.150389 3.412193 15 H 2.154173 3.402797 3.869075 3.399953 2.149662 16 H 4.864083 4.156072 2.802044 2.199472 3.360767 17 H 6.153402 5.909233 4.695920 3.490738 3.893221 18 H 5.872853 6.163651 5.338810 3.953117 3.480070 19 H 4.952700 5.172770 4.426066 3.206258 2.841734 20 H 4.309253 4.785954 4.246328 2.991946 2.142535 21 H 4.048407 4.831140 4.569359 3.407332 2.153200 6 7 8 9 10 6 C 0.000000 7 C 3.782311 0.000000 8 C 4.316851 1.469161 0.000000 9 C 3.775395 2.569718 1.524076 0.000000 10 C 2.544814 2.895428 2.526950 1.539643 0.000000 11 O 4.571088 1.449274 1.439892 2.512778 3.448485 12 H 2.154263 5.374350 6.222348 5.859272 4.697808 13 H 3.405778 4.663208 5.926062 6.168646 5.418097 14 H 3.869193 2.706514 4.137749 4.910247 4.679285 15 H 1.086973 4.653322 4.944683 4.108193 2.744137 16 H 4.541605 1.091106 2.218415 3.524712 3.803093 17 H 5.291051 2.208028 1.090637 2.244164 3.309273 18 H 4.648670 3.457544 2.165032 1.094431 2.178489 19 H 3.901854 3.011658 2.132138 1.095226 2.165690 20 H 3.074118 3.196465 2.839839 2.164117 1.099060 21 H 2.663049 3.931518 3.473802 2.175535 1.094338 11 12 13 14 15 11 O 0.000000 12 H 6.173660 0.000000 13 H 5.462378 2.491439 0.000000 14 H 3.483008 4.300672 2.484880 0.000000 15 H 5.362291 2.477197 4.302461 4.956159 0.000000 16 H 2.134011 5.933014 4.877861 2.648477 5.461748 17 H 2.131669 7.213612 6.837766 4.883327 5.877573 18 H 3.319154 6.781055 7.224862 5.942948 4.811475 19 H 2.526022 5.851464 6.180000 5.044505 4.213635 20 H 4.004391 5.146357 5.848258 5.052821 3.210839 21 H 4.320302 4.734101 5.898643 5.516206 2.434159 16 17 18 19 20 16 H 0.000000 17 H 2.524262 0.000000 18 H 4.282602 2.409172 0.000000 19 H 4.053822 2.945439 1.764837 0.000000 20 H 3.872954 3.342501 2.461998 3.063701 0.000000 21 H 4.878201 4.229862 2.538025 2.472197 1.755310 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 2.785630 0.472073 -0.193321 2 6 0 2.613861 -0.909998 -0.087221 3 6 0 1.336619 -1.429001 0.126281 4 6 0 0.230287 -0.579825 0.230237 5 6 0 0.398791 0.814645 0.130442 6 6 0 1.683749 1.323383 -0.083496 7 6 0 -1.134144 -1.141266 0.455821 8 6 0 -2.307904 -0.296021 0.198371 9 6 0 -2.079135 1.120868 -0.314365 10 6 0 -0.800527 1.730060 0.289415 11 8 0 -1.964830 -1.357632 -0.711887 12 1 0 3.775314 0.887520 -0.359586 13 1 0 3.466197 -1.577419 -0.170392 14 1 0 1.192064 -2.503057 0.211894 15 1 0 1.822334 2.398611 -0.162166 16 1 0 -1.202792 -1.941953 1.193860 17 1 0 -3.216492 -0.479090 0.773213 18 1 0 -2.945062 1.752507 -0.093050 19 1 0 -1.979256 1.071704 -1.403918 20 1 0 -0.964268 1.920100 1.359465 21 1 0 -0.592759 2.702634 -0.167210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2685715 0.9868784 0.7293516 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 582.2052471078 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 = 582.1893421673 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= 3.99D-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= 0.999997 -0.001090 -0.000015 -0.002057 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275846802. 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= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1619 980. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1408 1255. Error on total polarization charges = 0.00684 SCF Done: E(RB3LYP) = -462.309859351 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000299979 0.000110249 0.000075226 2 6 0.000127672 -0.000072221 0.000011733 3 6 -0.000278152 0.000140608 -0.000085058 4 6 -0.000048889 0.000068131 -0.000079721 5 6 0.000539660 -0.000437909 -0.000124264 6 6 -0.000237594 -0.000170552 0.000005438 7 6 -0.001450209 0.000738526 0.002848960 8 6 0.001737920 -0.001108257 -0.000121356 9 6 -0.000062171 -0.000620207 -0.000184198 10 6 -0.000273060 0.000815245 -0.000419209 11 8 -0.000145788 0.000661995 -0.001719774 12 1 0.000031260 -0.000017588 -0.000078854 13 1 -0.000082170 -0.000066764 0.000041229 14 1 0.000049184 -0.000039425 0.000057199 15 1 -0.000108736 -0.000090512 -0.000037269 16 1 0.000002659 0.000146333 -0.000424526 17 1 -0.000136988 -0.000055694 -0.000206933 18 1 -0.000275604 -0.000071665 0.000457643 19 1 0.000342933 0.000166238 0.000020333 20 1 -0.000039447 0.000124560 0.000007788 21 1 0.000007540 -0.000221090 -0.000044387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002848960 RMS 0.000583282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001229087 RMS 0.000245120 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= -2.76D-04 DEPred=-2.47D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.5856D-01 Trust test= 1.12D+00 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00650 0.00951 0.01219 0.01542 0.01836 Eigenvalues --- 0.02090 0.02105 0.02119 0.02162 0.02165 Eigenvalues --- 0.02182 0.02427 0.02745 0.03781 0.04129 Eigenvalues --- 0.05202 0.05897 0.08102 0.08247 0.09312 Eigenvalues --- 0.11555 0.13581 0.14669 0.15197 0.15984 Eigenvalues --- 0.16000 0.16002 0.16021 0.17990 0.20097 Eigenvalues --- 0.22007 0.22580 0.22818 0.24295 0.27182 Eigenvalues --- 0.27831 0.29739 0.30119 0.30936 0.31951 Eigenvalues --- 0.33983 0.34000 0.34130 0.34160 0.35063 Eigenvalues --- 0.35132 0.35178 0.35185 0.35350 0.36090 Eigenvalues --- 0.38410 0.40194 0.41636 0.44402 0.45853 Eigenvalues --- 0.46145 0.46680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.86913620D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14499 -0.14499 Iteration 1 RMS(Cart)= 0.01109964 RMS(Int)= 0.00006721 Iteration 2 RMS(Cart)= 0.00007965 RMS(Int)= 0.00001694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00007 0.00021 -0.00016 0.00005 2.63951 R2 2.63949 -0.00024 -0.00024 -0.00056 -0.00080 2.63869 R3 2.05252 -0.00001 -0.00007 -0.00004 -0.00012 2.05241 R4 2.63635 -0.00005 0.00016 -0.00018 -0.00001 2.63634 R5 2.05176 0.00004 -0.00006 0.00011 0.00005 2.05181 R6 2.64283 0.00014 -0.00033 0.00034 0.00000 2.64283 R7 2.05435 -0.00003 -0.00007 -0.00012 -0.00019 2.05416 R8 2.66103 0.00045 -0.00033 0.00070 0.00038 2.66140 R9 2.82056 0.00027 -0.00028 0.00045 0.00017 2.82073 R10 2.64271 0.00017 0.00022 0.00038 0.00059 2.64331 R11 2.86692 -0.00045 -0.00024 -0.00197 -0.00221 2.86471 R12 2.05408 0.00009 0.00016 0.00027 0.00042 2.05451 R13 2.77631 0.00120 -0.00251 0.00506 0.00251 2.77882 R14 2.73873 0.00123 0.00232 0.00383 0.00615 2.74488 R15 2.06189 -0.00019 0.00033 -0.00049 -0.00016 2.06173 R16 2.88009 0.00004 0.00058 0.00128 0.00185 2.88194 R17 2.72100 0.00115 0.00035 0.00230 0.00268 2.72368 R18 2.06101 -0.00023 0.00009 -0.00049 -0.00040 2.06061 R19 2.90950 -0.00037 0.00024 -0.00121 -0.00097 2.90853 R20 2.06817 -0.00014 -0.00038 -0.00049 -0.00087 2.06731 R21 2.06968 -0.00006 0.00010 -0.00026 -0.00016 2.06952 R22 2.07692 -0.00002 0.00013 -0.00003 0.00009 2.07702 R23 2.06800 0.00022 -0.00015 0.00069 0.00054 2.06854 A1 2.09451 0.00022 -0.00001 0.00085 0.00084 2.09535 A2 2.09690 -0.00008 0.00028 -0.00020 0.00008 2.09697 A3 2.09178 -0.00014 -0.00027 -0.00064 -0.00091 2.09086 A4 2.08556 0.00008 -0.00009 0.00005 -0.00004 2.08552 A5 2.10122 -0.00013 -0.00014 -0.00062 -0.00076 2.10046 A6 2.09641 0.00005 0.00023 0.00057 0.00080 2.09721 A7 2.10567 -0.00011 -0.00040 -0.00054 -0.00094 2.10473 A8 2.09594 0.00011 0.00083 0.00077 0.00160 2.09754 A9 2.08157 -0.00001 -0.00043 -0.00023 -0.00066 2.08092 A10 2.09597 -0.00004 0.00089 0.00037 0.00126 2.09723 A11 2.10132 0.00010 -0.00026 0.00003 -0.00022 2.10110 A12 2.08587 -0.00006 -0.00061 -0.00036 -0.00102 2.08485 A13 2.07264 -0.00002 -0.00074 -0.00016 -0.00090 2.07174 A14 2.08922 0.00012 -0.00006 0.00046 0.00036 2.08957 A15 2.12104 -0.00010 0.00080 -0.00045 0.00036 2.12140 A16 2.11199 -0.00013 0.00034 -0.00056 -0.00023 2.11176 A17 2.09051 -0.00005 -0.00012 -0.00041 -0.00053 2.08999 A18 2.08068 0.00019 -0.00022 0.00097 0.00076 2.08143 A19 2.07996 -0.00041 0.00119 0.00053 0.00166 2.08162 A20 2.04693 -0.00043 -0.00111 -0.00637 -0.00748 2.03945 A21 2.02170 0.00033 -0.00072 0.00207 0.00131 2.02301 A22 2.08341 0.00016 -0.00025 0.00386 0.00359 2.08700 A23 1.98164 0.00013 0.00104 -0.00366 -0.00265 1.97899 A24 2.06450 0.00018 0.00105 0.00254 0.00355 2.06805 A25 2.06763 -0.00019 -0.00092 -0.00180 -0.00271 2.06492 A26 2.02305 -0.00011 -0.00112 0.00004 -0.00108 2.02197 A27 2.04701 -0.00002 0.00107 -0.00063 0.00044 2.04745 A28 1.99099 0.00015 -0.00213 0.00012 -0.00203 1.98895 A29 1.93967 -0.00008 -0.00077 0.00125 0.00043 1.94010 A30 1.92811 0.00005 -0.00047 -0.00110 -0.00156 1.92654 A31 1.88245 -0.00008 -0.00149 -0.00089 -0.00235 1.88010 A32 1.92774 -0.00005 0.00090 -0.00334 -0.00242 1.92532 A33 1.90938 0.00011 0.00102 0.00293 0.00395 1.91333 A34 1.87469 0.00005 0.00085 0.00127 0.00210 1.87678 A35 1.95699 0.00035 0.00104 0.00463 0.00561 1.96259 A36 1.90089 -0.00019 0.00005 -0.00303 -0.00295 1.89793 A37 1.92031 -0.00006 -0.00015 0.00063 0.00048 1.92079 A38 1.90339 -0.00003 -0.00029 -0.00232 -0.00260 1.90079 A39 1.92376 -0.00015 0.00009 0.00044 0.00054 1.92431 A40 1.85549 0.00006 -0.00083 -0.00073 -0.00157 1.85391 D1 0.00183 0.00001 0.00047 0.00208 0.00254 0.00437 D2 -3.14026 0.00002 0.00043 0.00161 0.00203 -3.13823 D3 -3.14154 0.00004 0.00023 0.00218 0.00241 -3.13913 D4 -0.00046 0.00005 0.00019 0.00171 0.00191 0.00145 D5 -0.00192 -0.00001 -0.00005 -0.00127 -0.00132 -0.00324 D6 3.13678 0.00003 -0.00045 -0.00153 -0.00197 3.13481 D7 3.14145 -0.00004 0.00019 -0.00138 -0.00119 3.14026 D8 -0.00303 0.00000 -0.00021 -0.00164 -0.00184 -0.00487 D9 0.00360 -0.00003 0.00010 -0.00205 -0.00196 0.00165 D10 -3.13994 0.00004 -0.00037 -0.00070 -0.00108 -3.14102 D11 -3.13748 -0.00005 0.00013 -0.00158 -0.00145 -3.13894 D12 0.00216 0.00002 -0.00034 -0.00023 -0.00057 0.00159 D13 -0.00896 0.00007 -0.00108 0.00119 0.00012 -0.00884 D14 3.13934 0.00004 -0.00300 -0.00557 -0.00858 3.13076 D15 3.13456 -0.00001 -0.00061 -0.00014 -0.00075 3.13382 D16 -0.00031 -0.00003 -0.00254 -0.00691 -0.00946 -0.00977 D17 0.00873 -0.00007 0.00147 -0.00036 0.00110 0.00984 D18 -3.10705 -0.00007 0.00180 0.00616 0.00794 -3.09911 D19 -3.13951 -0.00004 0.00338 0.00635 0.00973 -3.12978 D20 0.02789 -0.00004 0.00372 0.01287 0.01657 0.04446 D21 -2.85157 0.00002 -0.00077 -0.00109 -0.00187 -2.85344 D22 -1.66350 -0.00031 -0.00054 -0.00447 -0.00507 -1.66856 D23 0.75378 -0.00020 -0.00117 -0.01642 -0.01759 0.73619 D24 0.29670 -0.00001 -0.00271 -0.00782 -0.01052 0.28618 D25 1.48477 -0.00033 -0.00248 -0.01120 -0.01372 1.47105 D26 -2.38113 -0.00022 -0.00310 -0.02315 -0.02625 -2.40738 D27 -0.00336 0.00004 -0.00091 0.00041 -0.00050 -0.00386 D28 3.14111 0.00000 -0.00052 0.00066 0.00015 3.14125 D29 3.11194 0.00005 -0.00127 -0.00622 -0.00747 3.10447 D30 -0.02678 0.00000 -0.00087 -0.00596 -0.00682 -0.03360 D31 -0.63025 -0.00011 -0.00168 -0.00513 -0.00681 -0.63705 D32 1.47793 -0.00005 -0.00136 -0.00713 -0.00849 1.46944 D33 -2.77789 -0.00011 -0.00242 -0.00940 -0.01180 -2.78969 D34 2.53789 -0.00011 -0.00132 0.00156 0.00025 2.53814 D35 -1.63713 -0.00006 -0.00099 -0.00043 -0.00143 -1.63855 D36 0.39025 -0.00012 -0.00205 -0.00270 -0.00475 0.38550 D37 0.01782 -0.00013 -0.00054 -0.00737 -0.00794 0.00988 D38 -2.63726 -0.00005 -0.00342 -0.00745 -0.01087 -2.64813 D39 2.67917 0.00013 -0.00023 0.00799 0.00774 2.68691 D40 0.02409 0.00021 -0.00311 0.00791 0.00481 0.02890 D41 -0.60528 0.00025 0.00304 0.01663 0.01966 -0.58562 D42 -2.75149 0.00034 0.00276 0.02080 0.02355 -2.72794 D43 1.48758 0.00029 0.00288 0.02040 0.02327 1.51085 D44 -1.79216 0.00021 0.00144 0.01577 0.01723 -1.77492 D45 2.34482 0.00030 0.00116 0.01994 0.02112 2.36594 D46 0.30070 0.00025 0.00128 0.01955 0.02084 0.32154 D47 2.05553 0.00013 0.00530 0.01636 0.02167 2.07720 D48 -0.09068 0.00021 0.00503 0.02053 0.02556 -0.06512 D49 -2.13480 0.00017 0.00514 0.02014 0.02527 -2.10953 D50 0.89146 -0.00006 -0.00212 -0.01014 -0.01226 0.87920 D51 -1.21527 -0.00002 -0.00265 -0.00774 -0.01038 -1.22565 D52 3.03715 0.00000 -0.00152 -0.00575 -0.00728 3.02987 D53 3.03788 -0.00008 -0.00262 -0.01302 -0.01566 3.02223 D54 0.93116 -0.00005 -0.00315 -0.01062 -0.01378 0.91738 D55 -1.09961 -0.00002 -0.00203 -0.00864 -0.01067 -1.11028 D56 -1.18532 0.00002 -0.00046 -0.01168 -0.01213 -1.19745 D57 2.99114 0.00006 -0.00099 -0.00928 -0.01025 2.98089 D58 0.96037 0.00008 0.00014 -0.00730 -0.00715 0.95322 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.049822 0.001800 NO RMS Displacement 0.011091 0.001200 NO Predicted change in Energy=-4.677553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583752 -0.982992 -0.117945 2 6 0 -2.642407 0.405686 0.020219 3 6 0 -1.461638 1.129785 0.186777 4 6 0 -0.224725 0.477736 0.214263 5 6 0 -0.160214 -0.923106 0.084114 6 6 0 -1.350903 -1.637718 -0.083721 7 6 0 1.036803 1.258437 0.378887 8 6 0 2.321959 0.626768 0.044666 9 6 0 2.314624 -0.807613 -0.473300 10 6 0 1.180621 -1.625060 0.170696 11 8 0 1.750549 1.615432 -0.834772 12 1 0 -3.496194 -1.556987 -0.250468 13 1 0 -3.598729 0.919328 -0.002555 14 1 0 -1.494307 2.210817 0.295894 15 1 0 -1.311568 -2.719434 -0.185413 16 1 0 1.007367 2.062008 1.116269 17 1 0 3.216196 0.964695 0.569238 18 1 0 3.280794 -1.285311 -0.285959 19 1 0 2.170289 -0.769531 -1.558221 20 1 0 1.421873 -1.796397 1.229225 21 1 0 1.116731 -2.614811 -0.292454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.411602 1.395090 0.000000 4 C 2.794476 2.426526 1.398527 0.000000 5 C 2.432684 2.816212 2.432819 1.408353 0.000000 6 C 1.396336 2.419563 2.782895 2.414999 1.398778 7 C 4.287104 3.793733 2.509117 1.492665 2.505767 8 C 5.165634 4.969347 3.819533 2.556672 2.926576 9 C 4.914379 5.127164 4.295273 2.927996 2.539463 10 C 3.829630 4.331525 3.817193 2.529555 1.515940 11 O 5.104098 4.636006 3.405519 2.509289 3.307498 12 H 1.086086 2.157385 3.398433 3.880539 3.412112 13 H 2.159239 1.085771 2.155759 3.409680 3.901982 14 H 3.399789 2.156995 1.087016 2.149900 3.412642 15 H 2.153656 3.402909 3.870082 3.400422 2.150594 16 H 4.867386 4.155187 2.798032 2.200360 3.367417 17 H 6.156712 5.910765 4.696346 3.493290 3.898626 18 H 5.874736 6.167457 5.342924 3.955657 3.479753 19 H 4.972009 5.199486 4.454584 3.230088 2.855188 20 H 4.303664 4.777995 4.238382 2.985485 2.139373 21 H 4.048069 4.832421 4.571614 3.408829 2.152733 6 7 8 9 10 6 C 0.000000 7 C 3.781912 0.000000 8 C 4.316746 1.470488 0.000000 9 C 3.778483 2.574415 1.525055 0.000000 10 C 2.544308 2.894578 2.527700 1.539128 0.000000 11 O 4.556980 1.452531 1.441311 2.513959 3.440432 12 H 2.153275 5.373152 6.221478 5.863175 4.696233 13 H 3.405553 4.663545 5.928100 6.178323 5.417205 14 H 3.869870 2.705630 4.139591 4.920420 4.678126 15 H 1.087198 4.653680 4.944949 4.109405 2.745082 16 H 4.548559 1.091021 2.221801 3.531342 3.810328 17 H 5.296915 2.207323 1.090426 2.245171 3.318017 18 H 4.649485 3.456612 2.164422 1.093973 2.175935 19 H 3.914933 3.024869 2.131174 1.095142 2.168070 20 H 3.072018 3.194271 2.843424 2.161779 1.099110 21 H 2.662236 3.931811 3.474774 2.175687 1.094622 11 12 13 14 15 11 O 0.000000 12 H 6.159055 0.000000 13 H 5.458197 2.490806 0.000000 14 H 3.487403 4.301443 2.487088 0.000000 15 H 5.346896 2.475501 4.301759 4.957058 0.000000 16 H 2.135020 5.936932 4.875819 2.636956 5.471200 17 H 2.131390 7.217131 6.839021 4.880203 5.885827 18 H 3.325230 6.782524 7.229702 5.946684 4.812131 19 H 2.527372 5.868504 6.209180 5.074395 4.220197 20 H 4.001086 5.141419 5.839426 5.043112 3.213238 21 H 4.311704 4.732846 5.899979 5.518185 2.432908 16 17 18 19 20 16 H 0.000000 17 H 2.526315 0.000000 18 H 4.282436 2.407916 0.000000 19 H 4.064837 2.937267 1.765758 0.000000 20 H 3.882250 3.358394 2.452056 3.063403 0.000000 21 H 4.885601 4.238293 2.539838 2.473299 1.754542 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 2.782625 0.478175 -0.198304 2 6 0 2.616930 -0.903891 -0.082564 3 6 0 1.341996 -1.426941 0.134779 4 6 0 0.233108 -0.580675 0.235172 5 6 0 0.395442 0.814173 0.127907 6 6 0 1.678512 1.326261 -0.091355 7 6 0 -1.130847 -1.146182 0.453976 8 6 0 -2.308242 -0.304034 0.195394 9 6 0 -2.088466 1.120644 -0.302383 10 6 0 -0.804655 1.725471 0.293374 11 8 0 -1.952130 -1.353616 -0.725985 12 1 0 3.770041 0.896693 -0.369866 13 1 0 3.472618 -1.567526 -0.161837 14 1 0 1.200289 -2.500718 0.227108 15 1 0 1.814128 2.401648 -0.175916 16 1 0 -1.199155 -1.959767 1.177674 17 1 0 -3.219507 -0.501470 0.760765 18 1 0 -2.951800 1.746809 -0.058767 19 1 0 -2.005440 1.083364 -1.393737 20 1 0 -0.962338 1.910712 1.365225 21 1 0 -0.600211 2.701175 -0.158734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2678648 0.9868569 0.7297744 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 582.1269425959 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 = 582.1110462717 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= 0.999999 -0.001040 -0.000010 -0.001332 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275846772. 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= 8058963. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1615. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1607 66. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1615. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1637 1031. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309925948 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000010680 0.000196909 0.000053174 2 6 0.000032143 -0.000064501 -0.000021973 3 6 -0.000118591 -0.000120138 0.000049951 4 6 0.000584791 -0.000144249 -0.000210991 5 6 -0.000275446 -0.000063823 0.000017189 6 6 0.000280282 -0.000277989 0.000014046 7 6 -0.001081987 0.000950041 0.000944252 8 6 0.000812785 -0.000291510 -0.000380106 9 6 -0.000481015 0.000406525 0.000159592 10 6 0.000023723 0.000044508 -0.000303123 11 8 -0.000164222 -0.000214300 -0.000172815 12 1 -0.000059149 0.000014587 -0.000023661 13 1 -0.000026498 -0.000001469 0.000005636 14 1 -0.000076222 0.000016723 0.000001196 15 1 -0.000028698 0.000061713 -0.000023074 16 1 0.000240370 -0.000159567 -0.000159247 17 1 0.000062420 -0.000166752 -0.000158958 18 1 0.000004666 -0.000154057 0.000272313 19 1 0.000296622 -0.000095731 -0.000010468 20 1 -0.000044070 0.000097233 0.000036316 21 1 0.000028776 -0.000034153 -0.000089249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081987 RMS 0.000298033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601525 RMS 0.000121579 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= -6.66D-05 DEPred=-4.68D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.20D-02 DXNew= 8.4853D-01 2.7594D-01 Trust test= 1.42D+00 RLast= 9.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00383 0.00913 0.01220 0.01540 0.01818 Eigenvalues --- 0.02093 0.02105 0.02119 0.02162 0.02168 Eigenvalues --- 0.02184 0.02414 0.02853 0.03806 0.04092 Eigenvalues --- 0.05337 0.05875 0.08089 0.08352 0.09369 Eigenvalues --- 0.11589 0.13949 0.14681 0.15400 0.15996 Eigenvalues --- 0.16000 0.16003 0.16109 0.17185 0.20439 Eigenvalues --- 0.22007 0.22621 0.23256 0.24493 0.27008 Eigenvalues --- 0.28200 0.30148 0.30429 0.30951 0.32136 Eigenvalues --- 0.33985 0.34005 0.34137 0.34295 0.35068 Eigenvalues --- 0.35159 0.35185 0.35192 0.35413 0.36115 Eigenvalues --- 0.38234 0.39766 0.41612 0.44400 0.45862 Eigenvalues --- 0.46353 0.47017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.30282422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70149 -0.73450 0.03301 Iteration 1 RMS(Cart)= 0.01216072 RMS(Int)= 0.00008904 Iteration 2 RMS(Cart)= 0.00010457 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 -0.00012 -0.00001 -0.00031 -0.00032 2.63919 R2 2.63869 0.00012 -0.00050 0.00054 0.00004 2.63873 R3 2.05241 0.00004 -0.00006 0.00018 0.00011 2.05252 R4 2.63634 -0.00005 -0.00005 -0.00009 -0.00014 2.63620 R5 2.05181 0.00002 0.00005 0.00002 0.00007 2.05188 R6 2.64283 0.00013 0.00008 0.00018 0.00025 2.64309 R7 2.05416 0.00002 -0.00012 0.00011 -0.00001 2.05415 R8 2.66140 0.00014 0.00034 -0.00019 0.00016 2.66156 R9 2.82073 0.00004 0.00018 -0.00046 -0.00026 2.82046 R10 2.64331 -0.00008 0.00037 -0.00033 0.00003 2.64334 R11 2.86471 -0.00012 -0.00150 -0.00013 -0.00163 2.86308 R12 2.05451 -0.00006 0.00026 -0.00034 -0.00008 2.05443 R13 2.77882 0.00060 0.00233 0.00069 0.00300 2.78182 R14 2.74488 0.00018 0.00379 0.00024 0.00404 2.74892 R15 2.06173 -0.00023 -0.00019 -0.00065 -0.00083 2.06090 R16 2.88194 -0.00027 0.00117 -0.00097 0.00018 2.88212 R17 2.72368 0.00012 0.00180 -0.00113 0.00069 2.72437 R18 2.06061 -0.00008 -0.00030 0.00003 -0.00027 2.06034 R19 2.90853 -0.00022 -0.00074 -0.00030 -0.00105 2.90748 R20 2.06731 0.00012 -0.00052 0.00058 0.00006 2.06737 R21 2.06952 -0.00003 -0.00013 -0.00001 -0.00014 2.06937 R22 2.07702 0.00001 0.00004 0.00015 0.00018 2.07720 R23 2.06854 0.00007 0.00041 -0.00007 0.00034 2.06888 A1 2.09535 0.00004 0.00059 -0.00026 0.00033 2.09567 A2 2.09697 -0.00007 -0.00001 -0.00033 -0.00034 2.09663 A3 2.09086 0.00003 -0.00058 0.00060 0.00002 2.09088 A4 2.08552 0.00004 -0.00001 -0.00003 -0.00003 2.08549 A5 2.10046 -0.00003 -0.00050 0.00013 -0.00038 2.10008 A6 2.09721 -0.00001 0.00051 -0.00010 0.00041 2.09762 A7 2.10473 0.00007 -0.00057 0.00063 0.00006 2.10478 A8 2.09754 -0.00011 0.00093 -0.00092 0.00001 2.09756 A9 2.08092 0.00004 -0.00036 0.00029 -0.00007 2.08084 A10 2.09723 -0.00021 0.00068 -0.00094 -0.00026 2.09696 A11 2.10110 0.00003 -0.00009 -0.00075 -0.00083 2.10027 A12 2.08485 0.00018 -0.00058 0.00169 0.00107 2.08592 A13 2.07174 0.00017 -0.00046 0.00070 0.00025 2.07199 A14 2.08957 -0.00007 0.00026 -0.00010 0.00010 2.08967 A15 2.12140 -0.00010 0.00007 -0.00063 -0.00054 2.12086 A16 2.11176 -0.00011 -0.00024 -0.00012 -0.00036 2.11140 A17 2.08999 0.00002 -0.00034 0.00014 -0.00020 2.08979 A18 2.08143 0.00009 0.00058 -0.00003 0.00056 2.08199 A19 2.08162 -0.00032 0.00090 -0.00030 0.00052 2.08213 A20 2.03945 -0.00020 -0.00499 -0.00198 -0.00697 2.03248 A21 2.02301 0.00040 0.00108 0.00263 0.00370 2.02671 A22 2.08700 -0.00009 0.00257 -0.00360 -0.00104 2.08596 A23 1.97899 0.00006 -0.00209 0.00272 0.00060 1.97959 A24 2.06805 0.00005 0.00225 0.00115 0.00332 2.07137 A25 2.06492 0.00009 -0.00169 0.00107 -0.00057 2.06434 A26 2.02197 0.00000 -0.00050 0.00014 -0.00035 2.02162 A27 2.04745 -0.00016 0.00007 -0.00153 -0.00144 2.04601 A28 1.98895 0.00018 -0.00094 -0.00031 -0.00126 1.98769 A29 1.94010 0.00015 0.00047 0.00301 0.00338 1.94348 A30 1.92654 -0.00004 -0.00099 -0.00157 -0.00252 1.92402 A31 1.88010 0.00003 -0.00131 0.00132 0.00002 1.88012 A32 1.92532 -0.00009 -0.00190 -0.00254 -0.00441 1.92090 A33 1.91333 -0.00005 0.00254 0.00099 0.00356 1.91689 A34 1.87678 0.00001 0.00128 -0.00124 0.00003 1.87682 A35 1.96259 0.00006 0.00370 0.00193 0.00555 1.96814 A36 1.89793 -0.00009 -0.00208 -0.00164 -0.00370 1.89423 A37 1.92079 0.00003 0.00037 0.00049 0.00087 1.92166 A38 1.90079 0.00000 -0.00176 -0.00087 -0.00261 1.89818 A39 1.92431 -0.00006 0.00036 -0.00043 -0.00006 1.92425 A40 1.85391 0.00006 -0.00091 0.00040 -0.00053 1.85338 D1 0.00437 0.00000 0.00168 0.00005 0.00172 0.00610 D2 -3.13823 0.00000 0.00133 -0.00005 0.00128 -3.13695 D3 -3.13913 0.00001 0.00164 -0.00005 0.00159 -3.13754 D4 0.00145 0.00001 0.00129 -0.00015 0.00115 0.00260 D5 -0.00324 0.00001 -0.00091 0.00044 -0.00047 -0.00371 D6 3.13481 0.00002 -0.00128 -0.00022 -0.00149 3.13332 D7 3.14026 -0.00001 -0.00088 0.00054 -0.00034 3.13992 D8 -0.00487 0.00001 -0.00125 -0.00012 -0.00137 -0.00624 D9 0.00165 0.00000 -0.00139 0.00087 -0.00052 0.00112 D10 -3.14102 0.00001 -0.00067 -0.00072 -0.00139 3.14078 D11 -3.13894 -0.00001 -0.00105 0.00097 -0.00008 -3.13901 D12 0.00159 0.00000 -0.00032 -0.00062 -0.00095 0.00064 D13 -0.00884 0.00001 0.00033 -0.00226 -0.00193 -0.01076 D14 3.13076 0.00001 -0.00534 -0.00220 -0.00754 3.12323 D15 3.13382 0.00000 -0.00039 -0.00068 -0.00107 3.13275 D16 -0.00977 0.00000 -0.00606 -0.00062 -0.00667 -0.01645 D17 0.00984 -0.00001 0.00044 0.00270 0.00313 0.01297 D18 -3.09911 -0.00002 0.00516 0.00393 0.00908 -3.09003 D19 -3.12978 -0.00001 0.00606 0.00264 0.00870 -3.12108 D20 0.04446 -0.00002 0.01078 0.00387 0.01465 0.05911 D21 -2.85344 0.00001 -0.00113 -0.00447 -0.00560 -2.85903 D22 -1.66856 -0.00031 -0.00343 -0.00614 -0.00959 -1.67816 D23 0.73619 0.00005 -0.01208 -0.00065 -0.01273 0.72346 D24 0.28618 0.00001 -0.00676 -0.00440 -0.01117 0.27501 D25 1.47105 -0.00031 -0.00906 -0.00608 -0.01517 1.45588 D26 -2.40738 0.00005 -0.01771 -0.00059 -0.01830 -2.42568 D27 -0.00386 0.00000 -0.00015 -0.00181 -0.00195 -0.00581 D28 3.14125 -0.00002 0.00022 -0.00115 -0.00093 3.14032 D29 3.10447 0.00001 -0.00495 -0.00306 -0.00800 3.09646 D30 -0.03360 0.00000 -0.00459 -0.00240 -0.00698 -0.04059 D31 -0.63705 0.00001 -0.00439 0.00289 -0.00147 -0.63853 D32 1.46944 -0.00001 -0.00564 0.00191 -0.00374 1.46570 D33 -2.78969 0.00003 -0.00773 0.00172 -0.00600 -2.79569 D34 2.53814 -0.00001 0.00048 0.00414 0.00463 2.54277 D35 -1.63855 -0.00003 -0.00078 0.00316 0.00237 -1.63619 D36 0.38550 0.00001 -0.00286 0.00297 0.00010 0.38561 D37 0.00988 -0.00009 -0.00545 -0.00231 -0.00778 0.00210 D38 -2.64813 0.00000 -0.00685 -0.00340 -0.01025 -2.65838 D39 2.68691 -0.00001 0.00548 -0.00463 0.00083 2.68774 D40 0.02890 0.00008 0.00408 -0.00571 -0.00164 0.02727 D41 -0.58562 0.00010 0.01310 0.00858 0.02168 -0.56393 D42 -2.72794 0.00015 0.01589 0.01085 0.02675 -2.70119 D43 1.51085 0.00015 0.01567 0.01242 0.02808 1.53893 D44 -1.77492 0.00018 0.01176 0.00796 0.01975 -1.75518 D45 2.36594 0.00022 0.01455 0.01023 0.02481 2.39075 D46 0.32154 0.00023 0.01433 0.01181 0.02614 0.34768 D47 2.07720 0.00008 0.01399 0.01037 0.02435 2.10155 D48 -0.06512 0.00013 0.01679 0.01263 0.02941 -0.03571 D49 -2.10953 0.00013 0.01656 0.01421 0.03075 -2.07878 D50 0.87920 -0.00001 -0.00812 -0.00864 -0.01677 0.86242 D51 -1.22565 0.00007 -0.00668 -0.00722 -0.01389 -1.23954 D52 3.02987 0.00003 -0.00476 -0.00695 -0.01171 3.01816 D53 3.02223 -0.00002 -0.01038 -0.01034 -0.02075 3.00148 D54 0.91738 0.00005 -0.00895 -0.00892 -0.01787 0.89951 D55 -1.11028 0.00001 -0.00703 -0.00865 -0.01569 -1.12597 D56 -1.19745 -0.00010 -0.00841 -0.01279 -0.02121 -1.21866 D57 2.98089 -0.00003 -0.00697 -0.01137 -0.01833 2.96256 D58 0.95322 -0.00006 -0.00505 -0.01110 -0.01615 0.93707 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.063093 0.001800 NO RMS Displacement 0.012148 0.001200 NO Predicted change in Energy=-2.520062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584872 -0.981668 -0.120290 2 6 0 -2.644262 0.405600 0.029528 3 6 0 -1.463628 1.129246 0.198388 4 6 0 -0.225998 0.477964 0.217259 5 6 0 -0.161254 -0.922100 0.078253 6 6 0 -1.351727 -1.636218 -0.093321 7 6 0 1.035238 1.260326 0.374821 8 6 0 2.321600 0.628574 0.038420 9 6 0 2.320541 -0.811086 -0.465031 10 6 0 1.178045 -1.624827 0.167216 11 8 0 1.741241 1.604936 -0.849459 12 1 0 -3.497372 -1.554894 -0.256192 13 1 0 -3.601273 0.918287 0.013511 14 1 0 -1.496721 2.209451 0.315255 15 1 0 -1.312479 -2.717143 -0.202740 16 1 0 1.009255 2.071532 1.103267 17 1 0 3.218027 0.976720 0.552164 18 1 0 3.282419 -1.287008 -0.252571 19 1 0 2.199193 -0.783677 -1.553007 20 1 0 1.411970 -1.798026 1.227186 21 1 0 1.115427 -2.614259 -0.297215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.411370 1.395018 0.000000 4 C 2.794414 2.426618 1.398660 0.000000 5 C 2.432466 2.816112 2.432824 1.408437 0.000000 6 C 1.396356 2.419661 2.783058 2.415262 1.398795 7 C 4.286825 3.793218 2.508513 1.492526 2.506497 8 C 5.166385 4.970873 3.821545 2.558305 2.927583 9 C 4.920470 5.135580 4.304062 2.934626 2.542988 10 C 3.828297 4.330314 3.816324 2.528947 1.515078 11 O 5.092883 4.630729 3.405208 2.505590 3.296369 12 H 1.086146 2.157075 3.398142 3.880535 3.412032 13 H 2.158889 1.085806 2.155971 3.409967 3.901915 14 H 3.399560 2.156934 1.087012 2.149973 3.412660 15 H 2.153522 3.402810 3.870202 3.400816 2.150919 16 H 4.872050 4.156492 2.796758 2.202344 3.373807 17 H 6.161259 5.913185 4.697479 3.496030 3.905080 18 H 5.876719 6.170093 5.344774 3.955358 3.478719 19 H 4.997916 5.232385 4.488086 3.256859 2.872609 20 H 4.296147 4.769001 4.230415 2.980440 2.135961 21 H 4.048316 4.833380 4.572852 3.409684 2.152741 6 7 8 9 10 6 C 0.000000 7 C 3.782423 0.000000 8 C 4.317403 1.472074 0.000000 9 C 3.782137 2.578392 1.525151 0.000000 10 C 2.543178 2.896136 2.530242 1.538574 0.000000 11 O 4.543487 1.454667 1.441676 2.514068 3.432519 12 H 2.153354 5.372913 6.222118 5.868984 4.695070 13 H 3.405491 4.663129 5.930006 6.187699 5.415989 14 H 3.870029 2.704663 4.141905 4.929906 4.677389 15 H 1.087157 4.654633 4.945554 4.111044 2.744582 16 H 4.555598 1.090579 2.222223 3.533909 3.816772 17 H 5.303465 2.208269 1.090285 2.244196 3.328327 18 H 4.650012 3.454324 2.162708 1.094006 2.172264 19 H 3.932753 3.041260 2.131215 1.095065 2.170126 20 H 3.067237 3.197182 2.851136 2.159433 1.099207 21 H 2.661763 3.933252 3.476128 2.175292 1.094802 11 12 13 14 15 11 O 0.000000 12 H 6.146507 0.000000 13 H 5.455150 2.490012 0.000000 14 H 3.493764 4.301098 2.487427 0.000000 15 H 5.331399 2.475366 4.301359 4.957175 0.000000 16 H 2.136972 5.942119 4.875912 2.630570 5.479736 17 H 2.130751 7.222125 6.840791 4.878995 5.894064 18 H 3.330893 6.785082 7.233211 5.948767 4.812572 19 H 2.531832 5.892993 6.244683 5.109696 4.230054 20 H 4.000128 5.134312 5.829577 5.035074 3.211243 21 H 4.300956 4.733059 5.901075 5.519656 2.431920 16 17 18 19 20 16 H 0.000000 17 H 2.526064 0.000000 18 H 4.276138 2.403375 0.000000 19 H 4.077249 2.927245 1.765745 0.000000 20 H 3.892430 3.378863 2.439139 3.062368 0.000000 21 H 4.891754 4.247058 2.541543 2.470343 1.754415 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 2.780672 0.483367 -0.202074 2 6 0 2.620020 -0.898321 -0.077116 3 6 0 1.346964 -1.424506 0.143181 4 6 0 0.234894 -0.581561 0.238028 5 6 0 0.392903 0.813359 0.124348 6 6 0 1.673960 1.328614 -0.099329 7 6 0 -1.127738 -1.152310 0.450429 8 6 0 -2.308790 -0.312209 0.192846 9 6 0 -2.097713 1.119815 -0.287611 10 6 0 -0.807429 1.721881 0.295393 11 8 0 -1.940920 -1.348298 -0.739688 12 1 0 3.766610 0.903919 -0.377507 13 1 0 3.478387 -1.559055 -0.152021 14 1 0 1.208924 -2.498235 0.241392 15 1 0 1.806426 2.403875 -0.189764 16 1 0 -1.198231 -1.974180 1.163818 17 1 0 -3.223211 -0.522391 0.748166 18 1 0 -2.957052 1.740369 -0.016874 19 1 0 -2.037066 1.099131 -1.380800 20 1 0 -0.956578 1.905327 1.368872 21 1 0 -0.607307 2.698851 -0.156350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2681466 0.9865707 0.7300059 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 582.0662177842 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 = 582.0503383525 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= 0.999999 -0.001043 -0.000059 -0.001165 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275863834. 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= 8108208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1604. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1629 2. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1604. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1413 1264. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309958253 A.U. after 9 cycles NFock= 9 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 -0.000122265 0.000047359 -0.000012636 2 6 -0.000046333 -0.000040890 0.000000780 3 6 0.000050900 -0.000079728 -0.000006067 4 6 0.000444685 -0.000090991 -0.000011829 5 6 -0.000462022 0.000141743 -0.000033910 6 6 0.000242104 -0.000088216 0.000078046 7 6 -0.000036897 0.000285036 -0.000404438 8 6 -0.000104328 0.000093389 -0.000475369 9 6 -0.000241012 0.000565256 0.000239632 10 6 0.000160583 -0.000263328 -0.000047246 11 8 -0.000236619 -0.000414492 0.000846487 12 1 -0.000022231 0.000010412 0.000003397 13 1 0.000019502 0.000030288 0.000001667 14 1 -0.000077336 0.000025488 -0.000020550 15 1 0.000024907 0.000045449 -0.000002247 16 1 0.000074896 0.000000992 -0.000068862 17 1 0.000099932 -0.000113394 -0.000018883 18 1 0.000099106 -0.000098281 0.000038456 19 1 0.000154890 -0.000139902 -0.000047938 20 1 -0.000053912 -0.000002809 0.000014240 21 1 0.000031450 0.000086617 -0.000072732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846487 RMS 0.000204742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592575 RMS 0.000090776 Search for a local minimum. Step number 5 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 5 DE= -3.23D-05 DEPred=-2.52D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1150D-01 Trust test= 1.28D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00275 0.00977 0.01220 0.01549 0.01836 Eigenvalues --- 0.02094 0.02105 0.02119 0.02162 0.02168 Eigenvalues --- 0.02185 0.02392 0.02841 0.03757 0.04039 Eigenvalues --- 0.05304 0.05858 0.08089 0.08293 0.09414 Eigenvalues --- 0.11662 0.13636 0.14569 0.15295 0.15973 Eigenvalues --- 0.16000 0.16003 0.16063 0.17144 0.20571 Eigenvalues --- 0.22020 0.22628 0.22865 0.24236 0.27044 Eigenvalues --- 0.28165 0.30156 0.30496 0.31136 0.32129 Eigenvalues --- 0.33992 0.34007 0.34157 0.34259 0.35067 Eigenvalues --- 0.35160 0.35183 0.35186 0.35319 0.36196 Eigenvalues --- 0.39346 0.41608 0.42724 0.44487 0.45867 Eigenvalues --- 0.46420 0.47357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.16652086D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45695 -0.60754 0.10608 0.04450 Iteration 1 RMS(Cart)= 0.00533487 RMS(Int)= 0.00002009 Iteration 2 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63919 -0.00003 -0.00022 0.00007 -0.00015 2.63904 R2 2.63873 0.00013 0.00021 0.00004 0.00025 2.63898 R3 2.05252 0.00001 0.00009 -0.00005 0.00004 2.05256 R4 2.63620 0.00002 -0.00011 0.00017 0.00006 2.63626 R5 2.05188 0.00000 0.00004 -0.00004 0.00000 2.05187 R6 2.64309 0.00004 0.00022 -0.00008 0.00014 2.64323 R7 2.05415 0.00003 0.00005 0.00004 0.00008 2.05424 R8 2.66156 -0.00005 0.00012 -0.00025 -0.00013 2.66143 R9 2.82046 -0.00011 -0.00006 -0.00054 -0.00060 2.81987 R10 2.64334 -0.00012 -0.00014 -0.00008 -0.00022 2.64312 R11 2.86308 0.00016 -0.00034 0.00067 0.00033 2.86342 R12 2.05443 -0.00005 -0.00015 0.00003 -0.00012 2.05431 R13 2.78182 0.00004 0.00176 -0.00086 0.00091 2.78273 R14 2.74892 -0.00059 0.00021 -0.00116 -0.00095 2.74797 R15 2.06090 -0.00005 -0.00046 0.00017 -0.00028 2.06061 R16 2.88212 -0.00027 -0.00037 -0.00066 -0.00104 2.88108 R17 2.72437 -0.00038 -0.00020 -0.00082 -0.00102 2.72335 R18 2.06034 0.00004 -0.00009 0.00010 0.00001 2.06035 R19 2.90748 0.00001 -0.00040 0.00047 0.00006 2.90754 R20 2.06737 0.00014 0.00028 0.00015 0.00043 2.06780 R21 2.06937 0.00003 -0.00007 0.00020 0.00013 2.06950 R22 2.07720 0.00000 0.00003 0.00002 0.00005 2.07725 R23 2.06888 -0.00005 0.00012 -0.00025 -0.00012 2.06875 A1 2.09567 -0.00006 0.00002 -0.00031 -0.00028 2.09539 A2 2.09663 0.00000 -0.00025 0.00023 -0.00002 2.09660 A3 2.09088 0.00006 0.00023 0.00008 0.00031 2.09119 A4 2.08549 0.00001 0.00002 0.00004 0.00005 2.08554 A5 2.10008 0.00004 -0.00001 0.00020 0.00019 2.10027 A6 2.09762 -0.00005 0.00000 -0.00024 -0.00024 2.09738 A7 2.10478 0.00007 0.00029 0.00009 0.00038 2.10516 A8 2.09756 -0.00011 -0.00049 -0.00017 -0.00066 2.09689 A9 2.08084 0.00004 0.00020 0.00008 0.00028 2.08113 A10 2.09696 -0.00013 -0.00058 -0.00009 -0.00067 2.09629 A11 2.10027 -0.00002 -0.00027 -0.00032 -0.00059 2.09969 A12 2.08592 0.00015 0.00083 0.00040 0.00124 2.08716 A13 2.07199 0.00014 0.00048 0.00004 0.00052 2.07251 A14 2.08967 -0.00010 0.00001 0.00005 0.00007 2.08974 A15 2.12086 -0.00004 -0.00055 -0.00013 -0.00068 2.12018 A16 2.11140 -0.00002 -0.00024 0.00024 0.00000 2.11140 A17 2.08979 0.00003 0.00003 0.00003 0.00006 2.08985 A18 2.08199 -0.00001 0.00021 -0.00027 -0.00006 2.08193 A19 2.08213 -0.00012 -0.00038 0.00039 0.00002 2.08215 A20 2.03248 0.00003 -0.00172 -0.00036 -0.00208 2.03040 A21 2.02671 0.00012 0.00171 -0.00025 0.00148 2.02819 A22 2.08596 0.00000 -0.00094 0.00065 -0.00028 2.08568 A23 1.97959 -0.00006 0.00035 -0.00078 -0.00042 1.97917 A24 2.07137 0.00007 0.00066 0.00094 0.00159 2.07296 A25 2.06434 0.00009 0.00043 -0.00021 0.00023 2.06457 A26 2.02162 0.00015 0.00034 -0.00007 0.00027 2.02188 A27 2.04601 -0.00016 -0.00105 -0.00045 -0.00149 2.04452 A28 1.98769 0.00006 0.00038 0.00003 0.00042 1.98812 A29 1.94348 0.00007 0.00171 0.00073 0.00243 1.94591 A30 1.92402 -0.00001 -0.00077 -0.00030 -0.00106 1.92296 A31 1.88012 0.00006 0.00082 0.00014 0.00094 1.88106 A32 1.92090 -0.00002 -0.00193 -0.00003 -0.00195 1.91896 A33 1.91689 -0.00005 0.00072 0.00026 0.00098 1.91787 A34 1.87682 -0.00004 -0.00056 -0.00086 -0.00142 1.87540 A35 1.96814 -0.00006 0.00137 0.00107 0.00243 1.97058 A36 1.89423 -0.00003 -0.00126 -0.00035 -0.00161 1.89263 A37 1.92166 0.00005 0.00037 -0.00027 0.00011 1.92177 A38 1.89818 0.00004 -0.00071 0.00050 -0.00021 1.89798 A39 1.92425 -0.00002 -0.00014 -0.00090 -0.00103 1.92322 A40 1.85338 0.00002 0.00025 -0.00010 0.00015 1.85354 D1 0.00610 0.00000 0.00026 -0.00007 0.00019 0.00628 D2 -3.13695 -0.00001 0.00014 -0.00005 0.00010 -3.13686 D3 -3.13754 0.00000 0.00030 -0.00008 0.00022 -3.13732 D4 0.00260 0.00000 0.00018 -0.00005 0.00012 0.00272 D5 -0.00371 0.00000 0.00000 -0.00014 -0.00014 -0.00385 D6 3.13332 0.00001 -0.00025 0.00021 -0.00004 3.13328 D7 3.13992 0.00000 -0.00003 -0.00013 -0.00017 3.13975 D8 -0.00624 0.00001 -0.00028 0.00022 -0.00007 -0.00631 D9 0.00112 -0.00001 0.00003 -0.00055 -0.00052 0.00060 D10 3.14078 -0.00001 -0.00036 -0.00012 -0.00048 3.14030 D11 -3.13901 0.00000 0.00014 -0.00057 -0.00043 -3.13944 D12 0.00064 0.00000 -0.00024 -0.00014 -0.00038 0.00026 D13 -0.01076 0.00001 -0.00057 0.00138 0.00081 -0.00996 D14 3.12323 0.00001 -0.00123 -0.00021 -0.00144 3.12179 D15 3.13275 0.00001 -0.00019 0.00095 0.00076 3.13351 D16 -0.01645 0.00001 -0.00085 -0.00064 -0.00148 -0.01793 D17 0.01297 -0.00001 0.00082 -0.00156 -0.00074 0.01223 D18 -3.09003 -0.00001 0.00240 -0.00055 0.00186 -3.08817 D19 -3.12108 0.00000 0.00147 0.00002 0.00149 -3.11959 D20 0.05911 0.00000 0.00306 0.00103 0.00410 0.06320 D21 -2.85903 0.00002 -0.00204 -0.00066 -0.00269 -2.86173 D22 -1.67816 -0.00007 -0.00345 -0.00059 -0.00403 -1.68218 D23 0.72346 0.00002 -0.00281 -0.00269 -0.00550 0.71796 D24 0.27501 0.00001 -0.00269 -0.00224 -0.00493 0.27007 D25 1.45588 -0.00008 -0.00411 -0.00218 -0.00627 1.44961 D26 -2.42568 0.00001 -0.00346 -0.00428 -0.00774 -2.43343 D27 -0.00581 0.00000 -0.00054 0.00095 0.00041 -0.00541 D28 3.14032 0.00000 -0.00029 0.00060 0.00031 3.14063 D29 3.09646 0.00000 -0.00214 -0.00008 -0.00222 3.09424 D30 -0.04059 0.00000 -0.00189 -0.00042 -0.00232 -0.04291 D31 -0.63853 0.00004 0.00087 0.00234 0.00321 -0.63532 D32 1.46570 0.00003 -0.00001 0.00341 0.00339 1.46909 D33 -2.79569 0.00007 -0.00022 0.00294 0.00272 -2.79297 D34 2.54277 0.00003 0.00248 0.00337 0.00586 2.54863 D35 -1.63619 0.00003 0.00160 0.00444 0.00604 -1.63015 D36 0.38561 0.00006 0.00139 0.00398 0.00537 0.39097 D37 0.00210 -0.00001 -0.00219 -0.00003 -0.00221 -0.00011 D38 -2.65838 0.00002 -0.00200 -0.00052 -0.00251 -2.66089 D39 2.68774 0.00001 -0.00071 0.00184 0.00114 2.68888 D40 0.02727 0.00004 -0.00052 0.00136 0.00083 0.02810 D41 -0.56393 -0.00001 0.00601 0.00330 0.00931 -0.55462 D42 -2.70119 -0.00002 0.00783 0.00304 0.01087 -2.69032 D43 1.53893 0.00001 0.00844 0.00415 0.01260 1.55152 D44 -1.75518 0.00012 0.00599 0.00320 0.00919 -1.74599 D45 2.39075 0.00011 0.00780 0.00294 0.01074 2.40149 D46 0.34768 0.00014 0.00842 0.00406 0.01247 0.36015 D47 2.10155 0.00003 0.00624 0.00384 0.01007 2.11162 D48 -0.03571 0.00002 0.00805 0.00358 0.01162 -0.02409 D49 -2.07878 0.00004 0.00866 0.00469 0.01336 -2.06542 D50 0.86242 -0.00001 -0.00517 -0.00448 -0.00965 0.85277 D51 -1.23954 0.00004 -0.00397 -0.00507 -0.00904 -1.24858 D52 3.01816 0.00000 -0.00379 -0.00474 -0.00853 3.00963 D53 3.00148 0.00001 -0.00632 -0.00438 -0.01070 2.99078 D54 0.89951 0.00005 -0.00512 -0.00497 -0.01009 0.88943 D55 -1.12597 0.00001 -0.00494 -0.00464 -0.00958 -1.13555 D56 -1.21866 -0.00009 -0.00772 -0.00529 -0.01302 -1.23168 D57 2.96256 -0.00005 -0.00653 -0.00588 -0.01241 2.95015 D58 0.93707 -0.00008 -0.00634 -0.00555 -0.01189 0.92518 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.029342 0.001800 NO RMS Displacement 0.005333 0.001200 NO Predicted change in Energy=-4.794002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585976 -0.981312 -0.119268 2 6 0 -2.645097 0.405595 0.033236 3 6 0 -1.464182 1.129004 0.201405 4 6 0 -0.226222 0.478116 0.217615 5 6 0 -0.162041 -0.921597 0.075527 6 6 0 -1.352508 -1.635656 -0.095383 7 6 0 1.034334 1.261473 0.372653 8 6 0 2.321330 0.629633 0.036738 9 6 0 2.323591 -0.811498 -0.460796 10 6 0 1.176970 -1.625327 0.163901 11 8 0 1.737895 1.600841 -0.853895 12 1 0 -3.498729 -1.554249 -0.254857 13 1 0 -3.602032 0.918497 0.019780 14 1 0 -1.497812 2.209064 0.319850 15 1 0 -1.313094 -2.716305 -0.206818 16 1 0 1.008980 2.076222 1.096930 17 1 0 3.218331 0.980975 0.547310 18 1 0 3.283600 -1.286538 -0.237044 19 1 0 2.214133 -0.789281 -1.550218 20 1 0 1.406872 -1.803400 1.223972 21 1 0 1.115024 -2.612523 -0.305199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396519 0.000000 3 C 2.411366 1.395049 0.000000 4 C 2.794970 2.426975 1.398735 0.000000 5 C 2.432483 2.815812 2.432361 1.408370 0.000000 6 C 1.396488 2.419512 2.782787 2.415475 1.398679 7 C 4.287040 3.792880 2.507878 1.492208 2.507068 8 C 5.167314 4.971479 3.821856 2.558456 2.928302 9 C 4.924360 5.139381 4.307119 2.936817 2.545217 10 C 3.828146 4.330118 3.816206 2.529093 1.515255 11 O 5.089504 4.628848 3.404348 2.503279 3.291850 12 H 1.086167 2.157006 3.398147 3.881113 3.412168 13 H 2.158930 1.085805 2.155854 3.410156 3.901614 14 H 3.399327 2.156596 1.087055 2.150250 3.412480 15 H 2.153623 3.402664 3.869867 3.400846 2.150725 16 H 4.873537 4.156286 2.795660 2.202921 3.376606 17 H 6.163187 5.913977 4.697604 3.496643 3.907592 18 H 5.878687 6.171371 5.344952 3.954690 3.478983 19 H 5.012538 5.248540 4.503110 3.269077 2.882144 20 H 4.292197 4.766127 4.229372 2.980783 2.134945 21 H 4.048804 4.833434 4.572524 3.409447 2.152923 6 7 8 9 10 6 C 0.000000 7 C 3.782780 0.000000 8 C 4.318111 1.472556 0.000000 9 C 3.785032 2.579540 1.524600 0.000000 10 C 2.542754 2.897850 2.531912 1.538604 0.000000 11 O 4.538815 1.454163 1.441134 2.513353 3.429097 12 H 2.153676 5.373147 6.223139 5.873116 4.694952 13 H 3.405483 4.662407 5.930426 6.191675 5.415780 14 H 3.869807 2.704160 4.142536 4.933186 4.677749 15 H 1.087093 4.654988 4.946075 4.113182 2.743735 16 H 4.558100 1.090429 2.222361 3.534634 3.821024 17 H 5.305882 2.208852 1.090291 2.242721 3.332712 18 H 4.651392 3.453012 2.161627 1.094233 2.171042 19 H 3.943833 3.048762 2.131487 1.095132 2.170917 20 H 3.063171 3.202651 2.857518 2.159326 1.099234 21 H 2.662143 3.933680 3.476158 2.174520 1.094737 11 12 13 14 15 11 O 0.000000 12 H 6.142936 0.000000 13 H 5.453781 2.490094 0.000000 14 H 3.495342 4.300753 2.486634 0.000000 15 H 5.325879 2.475819 4.301438 4.956890 0.000000 16 H 2.136123 5.943659 4.874630 2.627834 5.482709 17 H 2.130563 7.224245 6.841019 4.878724 5.896812 18 H 3.332666 6.787634 7.234643 5.949056 4.814015 19 H 2.534630 5.907615 6.261723 5.125013 4.237861 20 H 4.001995 5.129711 5.826485 5.035325 3.206052 21 H 4.294354 4.733834 5.901214 5.519538 2.432324 16 17 18 19 20 16 H 0.000000 17 H 2.526436 0.000000 18 H 4.273352 2.400226 0.000000 19 H 4.083000 2.922643 1.765064 0.000000 20 H 3.902041 3.389985 2.433890 3.062064 0.000000 21 H 4.895053 4.250165 2.542756 2.466237 1.754485 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 2.780694 0.485170 -0.202068 2 6 0 2.621218 -0.896393 -0.075123 3 6 0 1.348464 -1.423492 0.144940 4 6 0 0.235212 -0.581818 0.238289 5 6 0 0.392311 0.812942 0.122221 6 6 0 1.672818 1.329341 -0.101244 7 6 0 -1.126429 -1.154876 0.448582 8 6 0 -2.308932 -0.315451 0.192704 9 6 0 -2.102084 1.118875 -0.280927 10 6 0 -0.808273 1.721301 0.293913 11 8 0 -1.937001 -1.346024 -0.743487 12 1 0 3.766390 0.906327 -0.377539 13 1 0 3.480120 -1.556618 -0.148361 14 1 0 1.212026 -2.497378 0.244151 15 1 0 1.804007 2.404570 -0.193135 16 1 0 -1.197214 -1.980515 1.157345 17 1 0 -3.224093 -0.529716 0.745249 18 1 0 -2.959521 1.737093 0.001836 19 1 0 -2.053006 1.105961 -1.374883 20 1 0 -0.952186 1.908148 1.367548 21 1 0 -0.610507 2.696723 -0.162035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2689320 0.9863617 0.7299280 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 582.0605203940 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 = 582.0446532936 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 -0.000350 -0.000061 -0.000412 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=275870532. 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= 8127948. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1127 462. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1392 737. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309965715 A.U. after 8 cycles NFock= 8 Conv=0.77D-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 -0.000040578 -0.000014125 -0.000009308 2 6 -0.000013796 0.000003409 -0.000002164 3 6 0.000010016 -0.000020921 0.000033867 4 6 0.000055655 -0.000049148 -0.000007978 5 6 -0.000132088 0.000100240 0.000007054 6 6 0.000065361 -0.000002460 0.000024869 7 6 0.000220304 0.000034925 -0.000490153 8 6 -0.000188651 0.000151199 -0.000176218 9 6 -0.000061747 0.000189690 0.000143037 10 6 0.000079056 -0.000148165 0.000014067 11 8 -0.000073913 -0.000193108 0.000477048 12 1 0.000005141 -0.000003503 0.000009812 13 1 0.000011469 0.000017546 -0.000009643 14 1 -0.000028227 0.000003974 -0.000006211 15 1 0.000022522 0.000004692 -0.000002846 16 1 -0.000019861 -0.000009463 0.000058759 17 1 0.000063720 0.000006823 -0.000000593 18 1 0.000019810 -0.000026834 -0.000005721 19 1 0.000032018 -0.000049381 -0.000011535 20 1 -0.000020378 -0.000022049 -0.000014822 21 1 -0.000005831 0.000026660 -0.000031321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490153 RMS 0.000112548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323681 RMS 0.000044911 Search for a local minimum. Step number 6 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 5 6 DE= -7.46D-06 DEPred=-4.79D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 8.4853D-01 1.5175D-01 Trust test= 1.56D+00 RLast= 5.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00951 0.01221 0.01542 0.01834 Eigenvalues --- 0.02091 0.02105 0.02119 0.02162 0.02168 Eigenvalues --- 0.02185 0.02403 0.02971 0.03769 0.03993 Eigenvalues --- 0.05133 0.05848 0.08055 0.08266 0.09439 Eigenvalues --- 0.11648 0.13604 0.14762 0.15190 0.15967 Eigenvalues --- 0.16000 0.16012 0.16040 0.17839 0.20549 Eigenvalues --- 0.22003 0.22461 0.22657 0.24151 0.27302 Eigenvalues --- 0.27793 0.29626 0.30207 0.31102 0.32153 Eigenvalues --- 0.33987 0.34010 0.34181 0.34223 0.35066 Eigenvalues --- 0.35158 0.35184 0.35189 0.35375 0.36169 Eigenvalues --- 0.38836 0.41295 0.41771 0.44430 0.45866 Eigenvalues --- 0.46265 0.46797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.28836707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47076 -0.46768 -0.12991 0.14121 -0.01438 Iteration 1 RMS(Cart)= 0.00238039 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00002 -0.00006 0.00006 0.00001 2.63904 R2 2.63898 0.00003 0.00020 -0.00011 0.00009 2.63907 R3 2.05256 0.00000 0.00003 -0.00005 -0.00002 2.05254 R4 2.63626 0.00000 0.00005 -0.00005 0.00000 2.63626 R5 2.05187 0.00000 -0.00001 0.00001 0.00000 2.05187 R6 2.64323 0.00001 0.00003 0.00004 0.00008 2.64330 R7 2.05424 0.00001 0.00006 -0.00002 0.00003 2.05427 R8 2.66143 -0.00005 -0.00014 0.00001 -0.00013 2.66130 R9 2.81987 0.00000 -0.00033 0.00021 -0.00012 2.81974 R10 2.64312 -0.00005 -0.00016 0.00002 -0.00014 2.64298 R11 2.86342 0.00007 0.00041 -0.00001 0.00040 2.86381 R12 2.05431 -0.00001 -0.00010 0.00008 -0.00002 2.05429 R13 2.78273 -0.00009 -0.00013 -0.00004 -0.00017 2.78256 R14 2.74797 -0.00032 -0.00099 -0.00037 -0.00135 2.74662 R15 2.06061 0.00003 -0.00008 0.00016 0.00008 2.06069 R16 2.88108 -0.00005 -0.00067 0.00024 -0.00043 2.88065 R17 2.72335 -0.00024 -0.00079 0.00002 -0.00077 2.72258 R18 2.06035 0.00005 0.00006 0.00010 0.00017 2.06052 R19 2.90754 0.00002 0.00017 0.00001 0.00018 2.90772 R20 2.06780 0.00003 0.00027 -0.00013 0.00015 2.06795 R21 2.06950 0.00001 0.00009 -0.00002 0.00007 2.06957 R22 2.07725 -0.00002 0.00003 -0.00009 -0.00007 2.07719 R23 2.06875 -0.00001 -0.00014 0.00010 -0.00004 2.06872 A1 2.09539 -0.00003 -0.00024 0.00006 -0.00018 2.09522 A2 2.09660 0.00001 0.00001 0.00009 0.00009 2.09670 A3 2.09119 0.00001 0.00023 -0.00015 0.00008 2.09127 A4 2.08554 0.00000 0.00002 -0.00002 0.00000 2.08554 A5 2.10027 0.00003 0.00017 0.00006 0.00023 2.10050 A6 2.09738 -0.00002 -0.00019 -0.00004 -0.00023 2.09715 A7 2.10516 0.00001 0.00026 -0.00008 0.00018 2.10534 A8 2.09689 -0.00003 -0.00043 0.00007 -0.00036 2.09654 A9 2.08113 0.00002 0.00017 0.00001 0.00018 2.08131 A10 2.09629 -0.00002 -0.00039 0.00013 -0.00026 2.09604 A11 2.09969 0.00000 -0.00028 -0.00001 -0.00028 2.09941 A12 2.08716 0.00003 0.00066 -0.00012 0.00054 2.08771 A13 2.07251 0.00004 0.00028 -0.00011 0.00017 2.07268 A14 2.08974 -0.00001 -0.00002 0.00038 0.00036 2.09010 A15 2.12018 -0.00003 -0.00029 -0.00028 -0.00057 2.11961 A16 2.11140 0.00000 0.00006 0.00003 0.00009 2.11149 A17 2.08985 0.00002 0.00008 0.00001 0.00010 2.08994 A18 2.08193 -0.00002 -0.00014 -0.00004 -0.00019 2.08174 A19 2.08215 0.00001 -0.00008 0.00027 0.00020 2.08235 A20 2.03040 0.00008 -0.00016 0.00038 0.00022 2.03062 A21 2.02819 -0.00004 0.00047 -0.00068 -0.00020 2.02799 A22 2.08568 0.00001 -0.00061 0.00021 -0.00040 2.08529 A23 1.97917 -0.00002 0.00024 0.00027 0.00052 1.97969 A24 2.07296 -0.00002 0.00041 -0.00005 0.00038 2.07334 A25 2.06457 0.00005 0.00036 -0.00005 0.00030 2.06487 A26 2.02188 0.00008 0.00015 0.00027 0.00042 2.02230 A27 2.04452 -0.00003 -0.00066 0.00011 -0.00055 2.04397 A28 1.98812 -0.00002 0.00024 -0.00025 -0.00001 1.98811 A29 1.94591 0.00006 0.00103 0.00051 0.00155 1.94746 A30 1.92296 0.00000 -0.00035 0.00020 -0.00016 1.92280 A31 1.88106 0.00000 0.00060 -0.00031 0.00029 1.88135 A32 1.91896 -0.00002 -0.00053 -0.00017 -0.00071 1.91824 A33 1.91787 -0.00003 0.00007 -0.00026 -0.00020 1.91767 A34 1.87540 -0.00001 -0.00085 0.00001 -0.00084 1.87456 A35 1.97058 -0.00006 0.00056 0.00021 0.00077 1.97135 A36 1.89263 0.00000 -0.00039 0.00001 -0.00038 1.89224 A37 1.92177 0.00002 -0.00002 -0.00027 -0.00029 1.92148 A38 1.89798 0.00002 0.00019 0.00009 0.00028 1.89826 A39 1.92322 0.00003 -0.00055 0.00006 -0.00048 1.92274 A40 1.85354 0.00000 0.00019 -0.00012 0.00007 1.85360 D1 0.00628 0.00000 -0.00018 0.00000 -0.00018 0.00610 D2 -3.13686 0.00000 -0.00017 0.00001 -0.00016 -3.13702 D3 -3.13732 0.00000 -0.00018 -0.00019 -0.00036 -3.13769 D4 0.00272 -0.00001 -0.00016 -0.00018 -0.00034 0.00238 D5 -0.00385 0.00000 0.00010 -0.00010 0.00000 -0.00385 D6 3.13328 0.00000 0.00018 -0.00021 -0.00003 3.13325 D7 3.13975 0.00001 0.00009 0.00009 0.00018 3.13993 D8 -0.00631 0.00000 0.00018 -0.00003 0.00015 -0.00615 D9 0.00060 0.00000 0.00001 0.00029 0.00030 0.00090 D10 3.14030 0.00000 -0.00013 0.00021 0.00008 3.14038 D11 -3.13944 0.00001 -0.00001 0.00027 0.00027 -3.13918 D12 0.00026 0.00000 -0.00014 0.00019 0.00005 0.00030 D13 -0.00996 -0.00001 0.00025 -0.00047 -0.00022 -0.01017 D14 3.12179 -0.00001 0.00009 0.00008 0.00017 3.12196 D15 3.13351 0.00000 0.00039 -0.00039 0.00000 3.13351 D16 -0.01793 0.00000 0.00023 0.00016 0.00039 -0.01754 D17 0.01223 0.00001 -0.00033 0.00036 0.00003 0.01226 D18 -3.08817 0.00001 0.00008 0.00086 0.00094 -3.08723 D19 -3.11959 0.00001 -0.00017 -0.00018 -0.00035 -3.11994 D20 0.06320 0.00001 0.00024 0.00032 0.00056 0.06377 D21 -2.86173 -0.00002 -0.00112 -0.00137 -0.00250 -2.86422 D22 -1.68218 0.00000 -0.00134 -0.00103 -0.00236 -1.68455 D23 0.71796 0.00002 -0.00051 -0.00095 -0.00146 0.71651 D24 0.27007 -0.00001 -0.00129 -0.00083 -0.00212 0.26795 D25 1.44961 0.00000 -0.00150 -0.00049 -0.00199 1.44763 D26 -2.43343 0.00002 -0.00068 -0.00040 -0.00108 -2.43450 D27 -0.00541 -0.00001 0.00016 -0.00008 0.00008 -0.00532 D28 3.14063 0.00000 0.00007 0.00003 0.00010 3.14074 D29 3.09424 -0.00001 -0.00025 -0.00058 -0.00082 3.09342 D30 -0.04291 -0.00001 -0.00034 -0.00046 -0.00080 -0.04371 D31 -0.63532 0.00004 0.00220 0.00090 0.00309 -0.63222 D32 1.46909 0.00002 0.00253 0.00115 0.00368 1.47277 D33 -2.79297 0.00003 0.00252 0.00086 0.00338 -2.78959 D34 2.54863 0.00004 0.00261 0.00141 0.00401 2.55264 D35 -1.63015 0.00003 0.00293 0.00166 0.00460 -1.62555 D36 0.39097 0.00003 0.00293 0.00137 0.00430 0.39527 D37 -0.00011 0.00001 -0.00011 0.00009 -0.00001 -0.00012 D38 -2.66089 0.00001 -0.00017 0.00003 -0.00014 -2.66103 D39 2.68888 -0.00004 -0.00047 -0.00057 -0.00103 2.68785 D40 0.02810 -0.00003 -0.00053 -0.00063 -0.00116 0.02694 D41 -0.55462 -0.00001 0.00226 0.00096 0.00322 -0.55140 D42 -2.69032 -0.00002 0.00248 0.00069 0.00317 -2.68715 D43 1.55152 -0.00002 0.00335 0.00074 0.00410 1.55562 D44 -1.74599 0.00004 0.00234 0.00104 0.00338 -1.74261 D45 2.40149 0.00003 0.00257 0.00077 0.00334 2.40482 D46 0.36015 0.00004 0.00343 0.00083 0.00426 0.36441 D47 2.11162 0.00001 0.00259 0.00097 0.00357 2.11519 D48 -0.02409 -0.00001 0.00282 0.00071 0.00353 -0.02056 D49 -2.06542 0.00000 0.00369 0.00076 0.00445 -2.06097 D50 0.85277 -0.00002 -0.00325 -0.00148 -0.00473 0.84804 D51 -1.24858 0.00000 -0.00325 -0.00169 -0.00493 -1.25352 D52 3.00963 -0.00002 -0.00328 -0.00163 -0.00491 3.00472 D53 2.99078 0.00001 -0.00337 -0.00100 -0.00437 2.98641 D54 0.88943 0.00002 -0.00337 -0.00121 -0.00458 0.88484 D55 -1.13555 0.00001 -0.00340 -0.00115 -0.00456 -1.14011 D56 -1.23168 -0.00004 -0.00470 -0.00125 -0.00594 -1.23762 D57 2.95015 -0.00002 -0.00469 -0.00146 -0.00615 2.94400 D58 0.92518 -0.00004 -0.00473 -0.00140 -0.00613 0.91905 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012155 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-1.090554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586522 -0.981265 -0.118076 2 6 0 -2.645491 0.405629 0.034634 3 6 0 -1.464416 1.129001 0.201834 4 6 0 -0.226278 0.478331 0.216554 5 6 0 -0.162352 -0.921293 0.074156 6 6 0 -1.352870 -1.635409 -0.095546 7 6 0 1.033991 1.262181 0.370806 8 6 0 2.321321 0.630363 0.036523 9 6 0 2.324972 -0.811343 -0.458642 10 6 0 1.176503 -1.625836 0.162020 11 8 0 1.737751 1.599834 -0.855252 12 1 0 -3.499364 -1.554294 -0.252583 13 1 0 -3.602315 0.918762 0.022144 14 1 0 -1.498320 2.209048 0.320472 15 1 0 -1.313275 -2.716032 -0.207083 16 1 0 1.008273 2.077450 1.094548 17 1 0 3.218216 0.982795 0.546717 18 1 0 3.284169 -1.286167 -0.230612 19 1 0 2.220386 -0.791103 -1.548616 20 1 0 1.404438 -1.807512 1.221868 21 1 0 1.114554 -2.611413 -0.310427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396522 0.000000 3 C 2.411366 1.395048 0.000000 4 C 2.795202 2.427132 1.398776 0.000000 5 C 2.432519 2.815717 2.432155 1.408301 0.000000 6 C 1.396534 2.419432 2.782596 2.415474 1.398604 7 C 4.287210 3.792793 2.507654 1.492143 2.507348 8 C 5.167995 4.971894 3.822012 2.558473 2.928769 9 C 4.926219 5.140996 4.308204 2.937350 2.546123 10 C 3.828091 4.330210 3.816434 2.529484 1.515465 11 O 5.089680 4.629345 3.404849 2.502788 3.290938 12 H 1.086156 2.157056 3.398173 3.881333 3.412198 13 H 2.159074 1.085805 2.155713 3.410190 3.901519 14 H 3.399207 2.156392 1.087072 2.150412 3.412406 15 H 2.153717 3.402645 3.869669 3.400734 2.150537 16 H 4.873268 4.155525 2.794760 2.202763 3.376983 17 H 6.163965 5.914254 4.697591 3.496860 3.908594 18 H 5.879681 6.171985 5.345008 3.954321 3.479156 19 H 5.018862 5.255055 4.508730 3.273141 2.885790 20 H 4.290209 4.765442 4.230118 2.982443 2.134820 21 H 4.048746 4.833172 4.572111 3.409114 2.152882 6 7 8 9 10 6 C 0.000000 7 C 3.782937 0.000000 8 C 4.318663 1.472467 0.000000 9 C 3.786482 2.579557 1.524374 0.000000 10 C 2.542472 2.899058 2.533138 1.538700 0.000000 11 O 4.538270 1.453446 1.440726 2.513146 3.428525 12 H 2.153758 5.373309 6.223880 5.875144 4.694757 13 H 3.405531 4.662063 5.930670 6.193314 5.415869 14 H 3.869635 2.704013 4.142769 4.934302 4.678260 15 H 1.087085 4.655082 4.946513 4.114361 2.742948 16 H 4.558140 1.090471 2.222065 3.534292 3.822595 17 H 5.306819 2.209036 1.090379 2.242223 3.334897 18 H 4.652134 3.452403 2.161371 1.094311 2.170666 19 H 3.948725 3.050850 2.131530 1.095168 2.170886 20 H 3.060710 3.206953 2.861634 2.159594 1.099199 21 H 2.662131 3.933865 3.476459 2.174242 1.094717 11 12 13 14 15 11 O 0.000000 12 H 6.143216 0.000000 13 H 5.454355 2.490398 0.000000 14 H 3.496516 4.300618 2.486088 0.000000 15 H 5.324996 2.476023 4.301625 4.956710 0.000000 16 H 2.135878 5.943325 4.873410 2.626693 5.482818 17 H 2.130265 7.225066 6.840973 4.878585 5.897792 18 H 3.333255 6.788866 7.235279 5.949153 4.814724 19 H 2.535798 5.914195 6.268554 5.130611 4.241677 20 H 4.004439 5.126929 5.825760 5.036990 3.202074 21 H 4.291830 4.733824 5.900982 5.519238 2.432279 16 17 18 19 20 16 H 0.000000 17 H 2.526309 0.000000 18 H 4.271964 2.399330 0.000000 19 H 4.084621 2.921096 1.764613 0.000000 20 H 3.907183 3.395796 2.432055 3.061771 0.000000 21 H 4.895986 4.251873 2.543595 2.463637 1.754485 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 2.781073 0.485485 -0.201459 2 6 0 2.621708 -0.896073 -0.074278 3 6 0 1.348898 -1.423287 0.145173 4 6 0 0.235253 -0.581936 0.237364 5 6 0 0.392325 0.812727 0.120949 6 6 0 1.672811 1.329347 -0.101659 7 6 0 -1.126078 -1.155722 0.447217 8 6 0 -2.309032 -0.316484 0.193329 9 6 0 -2.103693 1.118615 -0.277887 10 6 0 -0.808093 1.721687 0.292484 11 8 0 -1.936844 -1.345266 -0.744101 12 1 0 3.766812 0.906847 -0.376120 13 1 0 3.480594 -1.556397 -0.146799 14 1 0 1.212934 -2.497232 0.244583 15 1 0 1.803621 2.404605 -0.193662 16 1 0 -1.196290 -1.981942 1.155425 17 1 0 -3.224097 -0.531985 0.745725 18 1 0 -2.960164 1.736246 0.009348 19 1 0 -2.059426 1.108475 -1.372113 20 1 0 -0.949224 1.911737 1.365891 21 1 0 -0.611036 2.695631 -0.166871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693542 0.9861500 0.7297403 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 582.0502400561 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 = 582.0343794538 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 -0.000072 -0.000058 -0.000070 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=275856674. 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 3.55D-15 for 1610. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1610 66. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1610. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1014 335. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309967263 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 0.000010197 -0.000019087 -0.000002827 2 6 0.000003585 0.000006873 0.000006100 3 6 -0.000009238 0.000001679 -0.000003443 4 6 -0.000062107 -0.000017230 0.000017548 5 6 0.000054452 0.000045678 0.000012408 6 6 -0.000034957 -0.000002982 0.000006061 7 6 0.000139857 -0.000009523 -0.000160480 8 6 -0.000023377 0.000004712 0.000035852 9 6 0.000006257 -0.000023554 -0.000000680 10 6 0.000004412 0.000011288 0.000001482 11 8 -0.000035493 -0.000019007 0.000088245 12 1 0.000001828 -0.000006658 -0.000002940 13 1 -0.000000792 -0.000004794 -0.000004175 14 1 0.000002738 -0.000003848 -0.000001583 15 1 0.000003527 -0.000003268 -0.000001735 16 1 -0.000045768 0.000007708 0.000022602 17 1 -0.000003295 0.000019692 -0.000001386 18 1 -0.000003295 0.000014117 0.000001945 19 1 -0.000003747 0.000006977 -0.000005629 20 1 -0.000009550 -0.000011992 -0.000000912 21 1 0.000004767 0.000003218 -0.000006454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160480 RMS 0.000034006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074482 RMS 0.000012513 Search for a local minimum. Step number 7 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 5 6 7 DE= -1.55D-06 DEPred=-1.09D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6775D-02 Trust test= 1.42D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00814 0.01219 0.01543 0.01844 Eigenvalues --- 0.02091 0.02105 0.02119 0.02162 0.02169 Eigenvalues --- 0.02185 0.02428 0.02921 0.03764 0.03976 Eigenvalues --- 0.05197 0.05843 0.08044 0.08337 0.09445 Eigenvalues --- 0.11598 0.13980 0.14639 0.15044 0.15996 Eigenvalues --- 0.16002 0.16005 0.16108 0.17344 0.20605 Eigenvalues --- 0.22000 0.22638 0.23124 0.24128 0.27337 Eigenvalues --- 0.27729 0.29289 0.30275 0.31109 0.32257 Eigenvalues --- 0.33962 0.34011 0.34195 0.34265 0.35067 Eigenvalues --- 0.35158 0.35183 0.35192 0.35403 0.36041 Eigenvalues --- 0.36173 0.39907 0.41641 0.44461 0.45870 Eigenvalues --- 0.46351 0.46987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.72391260D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34622 -0.39954 -0.01148 0.11364 -0.04883 Iteration 1 RMS(Cart)= 0.00059607 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63904 0.00001 0.00003 -0.00001 0.00002 2.63907 R2 2.63907 -0.00001 -0.00002 -0.00001 -0.00003 2.63904 R3 2.05254 0.00000 -0.00002 0.00003 0.00000 2.05254 R4 2.63626 0.00000 0.00000 -0.00002 -0.00002 2.63624 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64330 0.00000 0.00000 0.00000 0.00001 2.64331 R7 2.05427 0.00000 0.00000 0.00000 -0.00001 2.05426 R8 2.66130 -0.00003 -0.00003 -0.00004 -0.00007 2.66123 R9 2.81974 0.00002 0.00001 0.00006 0.00008 2.81982 R10 2.64298 0.00003 -0.00001 0.00008 0.00007 2.64305 R11 2.86381 0.00000 0.00012 -0.00006 0.00006 2.86387 R12 2.05429 0.00000 0.00003 -0.00002 0.00000 2.05430 R13 2.78256 -0.00003 -0.00018 0.00003 -0.00014 2.78241 R14 2.74662 -0.00007 -0.00038 -0.00011 -0.00049 2.74612 R15 2.06069 0.00002 0.00009 -0.00001 0.00008 2.06077 R16 2.88065 0.00001 -0.00001 -0.00001 -0.00002 2.88063 R17 2.72258 -0.00002 -0.00013 0.00008 -0.00005 2.72253 R18 2.06052 0.00000 0.00005 -0.00004 0.00002 2.06054 R19 2.90772 0.00000 0.00008 -0.00007 0.00001 2.90774 R20 2.06795 -0.00001 -0.00002 0.00000 -0.00002 2.06793 R21 2.06957 0.00001 0.00002 0.00002 0.00004 2.06960 R22 2.07719 0.00000 -0.00003 0.00002 -0.00002 2.07717 R23 2.06872 0.00000 0.00000 0.00001 0.00001 2.06872 A1 2.09522 0.00000 -0.00003 0.00000 -0.00002 2.09519 A2 2.09670 0.00000 0.00006 -0.00003 0.00003 2.09672 A3 2.09127 0.00000 -0.00003 0.00003 -0.00001 2.09126 A4 2.08554 0.00000 0.00000 -0.00001 -0.00002 2.08552 A5 2.10050 0.00000 0.00006 -0.00003 0.00003 2.10053 A6 2.09715 0.00000 -0.00005 0.00004 -0.00001 2.09714 A7 2.10534 0.00000 -0.00001 0.00002 0.00001 2.10535 A8 2.09654 0.00001 -0.00001 0.00003 0.00002 2.09655 A9 2.08131 0.00000 0.00002 -0.00005 -0.00003 2.08128 A10 2.09604 0.00001 0.00002 0.00002 0.00004 2.09608 A11 2.09941 0.00001 -0.00002 -0.00001 -0.00003 2.09937 A12 2.08771 -0.00002 0.00000 -0.00001 -0.00001 2.08770 A13 2.07268 -0.00001 -0.00003 -0.00004 -0.00006 2.07261 A14 2.09010 0.00002 0.00013 0.00009 0.00023 2.09033 A15 2.11961 -0.00001 -0.00011 -0.00006 -0.00017 2.11945 A16 2.11149 0.00000 0.00004 0.00001 0.00005 2.11154 A17 2.08994 0.00000 0.00002 -0.00003 -0.00001 2.08993 A18 2.08174 0.00000 -0.00006 0.00002 -0.00004 2.08171 A19 2.08235 0.00002 0.00012 -0.00001 0.00010 2.08245 A20 2.03062 0.00002 0.00027 0.00012 0.00039 2.03101 A21 2.02799 -0.00005 -0.00032 -0.00017 -0.00049 2.02750 A22 2.08529 0.00003 0.00012 0.00005 0.00017 2.08546 A23 1.97969 0.00001 0.00003 0.00014 0.00017 1.97987 A24 2.07334 0.00000 0.00000 0.00004 0.00004 2.07338 A25 2.06487 0.00000 0.00000 0.00005 0.00005 2.06492 A26 2.02230 0.00001 0.00010 -0.00024 -0.00013 2.02217 A27 2.04397 0.00001 0.00000 0.00010 0.00010 2.04407 A28 1.98811 -0.00001 -0.00004 -0.00005 -0.00009 1.98802 A29 1.94746 -0.00001 0.00021 -0.00002 0.00018 1.94764 A30 1.92280 0.00000 0.00009 -0.00012 -0.00003 1.92277 A31 1.88135 0.00000 -0.00007 0.00000 -0.00007 1.88128 A32 1.91824 0.00001 0.00003 0.00000 0.00002 1.91827 A33 1.91767 0.00000 -0.00016 0.00007 -0.00009 1.91758 A34 1.87456 0.00000 -0.00011 0.00008 -0.00003 1.87453 A35 1.97135 0.00000 0.00005 0.00013 0.00018 1.97153 A36 1.89224 -0.00001 0.00005 -0.00010 -0.00005 1.89219 A37 1.92148 0.00000 -0.00014 0.00003 -0.00011 1.92137 A38 1.89826 0.00001 0.00015 0.00004 0.00019 1.89845 A39 1.92274 0.00000 -0.00008 -0.00009 -0.00017 1.92257 A40 1.85360 0.00000 -0.00003 -0.00002 -0.00005 1.85355 D1 0.00610 0.00000 -0.00006 0.00005 -0.00001 0.00609 D2 -3.13702 0.00000 -0.00004 -0.00002 -0.00006 -3.13708 D3 -3.13769 0.00000 -0.00012 0.00013 0.00001 -3.13768 D4 0.00238 0.00000 -0.00010 0.00005 -0.00005 0.00233 D5 -0.00385 0.00000 -0.00003 0.00003 0.00000 -0.00385 D6 3.13325 0.00000 -0.00001 0.00005 0.00005 3.13330 D7 3.13993 0.00000 0.00003 -0.00005 -0.00001 3.13991 D8 -0.00615 0.00000 0.00005 -0.00002 0.00003 -0.00612 D9 0.00090 0.00000 0.00007 -0.00012 -0.00005 0.00084 D10 3.14038 0.00000 0.00009 -0.00002 0.00007 3.14044 D11 -3.13918 0.00000 0.00005 -0.00004 0.00000 -3.13917 D12 0.00030 0.00000 0.00007 0.00005 0.00012 0.00043 D13 -0.01017 0.00000 0.00001 0.00010 0.00012 -0.01006 D14 3.12196 0.00000 0.00020 0.00023 0.00043 3.12239 D15 3.13351 0.00000 -0.00001 0.00001 0.00000 3.13351 D16 -0.01754 0.00000 0.00018 0.00013 0.00032 -0.01722 D17 0.01226 0.00000 -0.00010 -0.00002 -0.00012 0.01214 D18 -3.08723 0.00000 0.00003 -0.00004 -0.00002 -3.08724 D19 -3.11994 0.00000 -0.00029 -0.00015 -0.00044 -3.12037 D20 0.06377 0.00000 -0.00016 -0.00017 -0.00034 0.06343 D21 -2.86422 -0.00001 -0.00045 -0.00044 -0.00089 -2.86511 D22 -1.68455 0.00001 -0.00023 -0.00034 -0.00057 -1.68512 D23 0.71651 -0.00001 -0.00025 -0.00016 -0.00041 0.71609 D24 0.26795 -0.00001 -0.00026 -0.00031 -0.00057 0.26738 D25 1.44763 0.00001 -0.00004 -0.00021 -0.00025 1.44737 D26 -2.43450 -0.00001 -0.00006 -0.00004 -0.00009 -2.43460 D27 -0.00532 0.00000 0.00011 -0.00005 0.00006 -0.00526 D28 3.14074 0.00000 0.00009 -0.00007 0.00002 3.14075 D29 3.09342 0.00000 -0.00001 -0.00002 -0.00003 3.09339 D30 -0.04371 0.00000 -0.00003 -0.00004 -0.00007 -0.04378 D31 -0.63222 0.00001 0.00066 0.00040 0.00106 -0.63117 D32 1.47277 0.00001 0.00092 0.00046 0.00138 1.47415 D33 -2.78959 0.00001 0.00084 0.00039 0.00123 -2.78836 D34 2.55264 0.00001 0.00079 0.00037 0.00116 2.55380 D35 -1.62555 0.00001 0.00105 0.00043 0.00148 -1.62407 D36 0.39527 0.00001 0.00096 0.00037 0.00133 0.39661 D37 -0.00012 0.00002 0.00023 0.00051 0.00074 0.00061 D38 -2.66103 0.00000 0.00022 0.00006 0.00028 -2.66075 D39 2.68785 0.00000 -0.00009 0.00017 0.00007 2.68792 D40 0.02694 -0.00002 -0.00010 -0.00028 -0.00038 0.02656 D41 -0.55140 -0.00001 0.00017 -0.00022 -0.00005 -0.55145 D42 -2.68715 -0.00001 -0.00006 -0.00012 -0.00018 -2.68733 D43 1.55562 -0.00001 0.00006 -0.00015 -0.00009 1.55553 D44 -1.74261 0.00001 0.00024 -0.00006 0.00019 -1.74243 D45 2.40482 0.00001 0.00001 0.00005 0.00005 2.40488 D46 0.36441 0.00001 0.00013 0.00001 0.00015 0.36456 D47 2.11519 0.00000 0.00018 0.00020 0.00038 2.11558 D48 -0.02056 0.00000 -0.00006 0.00031 0.00025 -0.02030 D49 -2.06097 0.00000 0.00007 0.00027 0.00034 -2.06062 D50 0.84804 0.00000 -0.00063 -0.00022 -0.00085 0.84719 D51 -1.25352 0.00000 -0.00083 -0.00020 -0.00103 -1.25455 D52 3.00472 0.00000 -0.00084 -0.00015 -0.00099 3.00373 D53 2.98641 -0.00001 -0.00036 -0.00039 -0.00075 2.98566 D54 0.88484 0.00000 -0.00056 -0.00037 -0.00093 0.88391 D55 -1.14011 0.00000 -0.00057 -0.00032 -0.00089 -1.14099 D56 -1.23762 0.00000 -0.00058 -0.00024 -0.00082 -1.23844 D57 2.94400 0.00000 -0.00078 -0.00022 -0.00101 2.94300 D58 0.91905 0.00000 -0.00079 -0.00017 -0.00096 0.91809 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002907 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-9.193770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586633 -0.981289 -0.117530 2 6 0 -2.645581 0.405651 0.034881 3 6 0 -1.464464 1.129064 0.201521 4 6 0 -0.226311 0.478411 0.216040 5 6 0 -0.162346 -0.921195 0.073872 6 6 0 -1.352958 -1.635364 -0.095265 7 6 0 1.033970 1.262323 0.370255 8 6 0 2.321400 0.630393 0.036904 9 6 0 2.325304 -0.811296 -0.458274 10 6 0 1.176444 -1.625962 0.161452 11 8 0 1.738253 1.599717 -0.855266 12 1 0 -3.499491 -1.554394 -0.251610 13 1 0 -3.602402 0.918791 0.022542 14 1 0 -1.498323 2.209128 0.319987 15 1 0 -1.313363 -2.716010 -0.206609 16 1 0 1.007651 2.077679 1.093943 17 1 0 3.218068 0.982984 0.547408 18 1 0 3.284369 -1.286105 -0.229704 19 1 0 2.221418 -0.790959 -1.548332 20 1 0 1.403940 -1.808766 1.221192 21 1 0 1.114423 -2.611071 -0.311966 --------------------------------------------------------------------- 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 2.795194 2.427135 1.398779 0.000000 5 C 2.432573 2.815759 2.432153 1.408261 0.000000 6 C 1.396518 2.419412 2.782548 2.415427 1.398643 7 C 4.287248 3.792817 2.507669 1.492183 2.507342 8 C 5.168187 4.972064 3.822112 2.558519 2.928786 9 C 4.926675 5.141388 4.308442 2.937479 2.546303 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 3.398177 3.881327 3.412245 13 H 2.159100 1.085804 2.155696 3.410186 3.901560 14 H 3.399206 2.156390 1.087070 2.150396 3.412379 15 H 2.153696 3.402630 3.869624 3.400682 2.150551 16 H 4.872764 4.154925 2.794216 2.202507 3.376786 17 H 6.164014 5.914253 4.697562 3.496877 3.908623 18 H 5.879979 6.172224 5.345130 3.954374 3.479247 19 H 5.020037 5.256056 4.509346 3.273482 2.886319 20 H 4.289704 4.765459 4.230640 2.983157 2.134801 21 H 4.048680 4.833068 4.571973 3.408997 2.152833 6 7 8 9 10 6 C 0.000000 7 C 3.782952 0.000000 8 C 4.318799 1.472390 0.000000 9 C 3.786882 2.579516 1.524364 0.000000 10 C 2.542413 2.899325 2.533293 1.538707 0.000000 11 O 4.538605 1.453186 1.440700 2.513010 3.428462 12 H 2.153742 5.373349 6.224091 5.875640 4.694689 13 H 3.405523 4.662067 5.930836 6.193714 5.415943 14 H 3.869585 2.703974 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 3.534370 3.822955 17 H 5.306887 2.209004 1.090389 2.242290 3.335235 18 H 4.652403 3.452352 2.161332 1.094300 2.170680 19 H 3.949758 3.050734 2.131482 1.095186 2.170844 20 H 3.060002 3.208202 2.862476 2.159737 1.099191 21 H 2.662129 3.933838 3.476435 2.174128 1.094720 11 12 13 14 15 11 O 0.000000 12 H 6.143841 0.000000 13 H 5.454980 2.490461 0.000000 14 H 3.496859 4.300640 2.486080 0.000000 15 H 5.325281 2.475991 4.301626 4.956662 0.000000 16 H 2.135801 5.942794 4.872732 2.626060 5.482517 17 H 2.130190 7.225117 6.840937 4.878473 5.897878 18 H 3.333133 6.789198 7.235524 5.949198 4.815007 19 H 2.535571 5.915498 6.269591 5.131044 4.242725 20 H 4.005147 5.126157 5.825787 5.037735 3.200850 21 H 4.291280 4.733752 5.900870 5.519069 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 2.921012 1.764600 0.000000 20 H 3.908669 3.396898 2.431931 3.061775 0.000000 21 H 4.896158 4.252186 2.543810 2.463098 1.754447 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): 2.2695460 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 582.0456244662 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 = 582.0297650050 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 0.000002 -0.000024 0.000006 Ang= 0.00 deg. 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 4.22D-15 for 1616. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 1496 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1559 22. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309967407 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 0.000012356 -0.000014064 -0.000001042 2 6 0.000004431 0.000008099 -0.000002940 3 6 -0.000012443 -0.000001586 0.000003147 4 6 -0.000021851 -0.000009860 0.000004136 5 6 0.000025809 0.000010537 -0.000001411 6 6 -0.000017244 -0.000005141 0.000000293 7 6 0.000030984 0.000005564 -0.000031120 8 6 0.000030076 -0.000015133 0.000038034 9 6 -0.000003098 -0.000017602 -0.000006507 10 6 -0.000004092 0.000016393 -0.000003079 11 8 -0.000022977 0.000020113 -0.000013042 12 1 0.000001848 -0.000004283 -0.000002225 13 1 -0.000002585 -0.000006724 -0.000002585 14 1 0.000000854 -0.000001652 -0.000001958 15 1 0.000002052 -0.000003071 -0.000001211 16 1 -0.000015001 -0.000000936 0.000007172 17 1 -0.000010086 0.000007088 0.000000412 18 1 -0.000001138 0.000005932 0.000004294 19 1 -0.000000766 0.000010017 0.000005609 20 1 0.000000304 -0.000002649 0.000002907 21 1 0.000002567 -0.000001044 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038034 RMS 0.000012186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025926 RMS 0.000004718 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -1.43D-07 DEPred=-9.19D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.70D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00726 0.01198 0.01543 0.01830 Eigenvalues --- 0.02090 0.02106 0.02119 0.02163 0.02171 Eigenvalues --- 0.02186 0.02341 0.02910 0.03740 0.03959 Eigenvalues --- 0.05204 0.05840 0.07910 0.08318 0.09423 Eigenvalues --- 0.11584 0.12522 0.14274 0.14880 0.15941 Eigenvalues --- 0.16000 0.16011 0.16028 0.16995 0.20697 Eigenvalues --- 0.22018 0.22675 0.22681 0.24077 0.27246 Eigenvalues --- 0.28091 0.29337 0.30147 0.31096 0.32069 Eigenvalues --- 0.34008 0.34022 0.34168 0.34266 0.35067 Eigenvalues --- 0.35162 0.35185 0.35192 0.35307 0.36185 Eigenvalues --- 0.38612 0.40062 0.41598 0.44371 0.45865 Eigenvalues --- 0.46381 0.46914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.66229205D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37673 -0.38958 -0.02316 0.05101 -0.01500 Iteration 1 RMS(Cart)= 0.00017109 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 0.00001 0.00001 0.00002 0.00002 2.63909 R2 2.63904 -0.00001 -0.00002 -0.00001 -0.00003 2.63900 R3 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R4 2.63624 0.00000 -0.00001 -0.00001 -0.00002 2.63622 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64331 0.00000 0.00000 0.00001 0.00001 2.64332 R7 2.05426 0.00000 -0.00001 0.00001 0.00000 2.05426 R8 2.66123 -0.00001 -0.00002 -0.00001 -0.00003 2.66120 R9 2.81982 0.00001 0.00005 0.00001 0.00006 2.81988 R10 2.64305 0.00001 0.00004 0.00001 0.00004 2.64310 R11 2.86387 -0.00001 -0.00002 -0.00001 -0.00003 2.86384 R12 2.05430 0.00000 0.00001 0.00000 0.00000 2.05430 R13 2.78241 0.00000 -0.00004 0.00001 -0.00003 2.78238 R14 2.74612 0.00000 -0.00007 -0.00004 -0.00012 2.74601 R15 2.06077 0.00000 0.00003 -0.00001 0.00002 2.06080 R16 2.88063 0.00001 0.00004 -0.00001 0.00003 2.88066 R17 2.72253 0.00003 0.00004 0.00009 0.00013 2.72266 R18 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R19 2.90774 -0.00001 -0.00002 -0.00001 -0.00002 2.90771 R20 2.06793 0.00000 -0.00002 0.00001 -0.00001 2.06792 R21 2.06960 0.00000 0.00001 -0.00002 -0.00001 2.06959 R22 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R23 2.06872 0.00000 0.00001 0.00000 0.00001 2.06873 A1 2.09519 0.00000 0.00001 0.00000 0.00001 2.09521 A2 2.09672 0.00000 0.00001 -0.00001 -0.00001 2.09672 A3 2.09126 0.00000 -0.00001 0.00001 -0.00001 2.09126 A4 2.08552 0.00000 -0.00001 0.00000 -0.00001 2.08552 A5 2.10053 0.00000 -0.00001 -0.00001 -0.00002 2.10051 A6 2.09714 0.00000 0.00001 0.00001 0.00002 2.09716 A7 2.10535 0.00000 -0.00001 0.00000 -0.00001 2.10534 A8 2.09655 0.00001 0.00003 0.00001 0.00004 2.09659 A9 2.08128 0.00000 -0.00002 -0.00001 -0.00003 2.08125 A10 2.09608 0.00000 0.00004 -0.00001 0.00003 2.09611 A11 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09937 A12 2.08770 -0.00001 -0.00004 0.00002 -0.00002 2.08768 A13 2.07261 0.00000 -0.00004 0.00002 -0.00002 2.07259 A14 2.09033 0.00001 0.00008 -0.00002 0.00006 2.09039 A15 2.11945 0.00000 -0.00004 -0.00001 -0.00004 2.11940 A16 2.11154 0.00000 0.00001 -0.00001 0.00000 2.11154 A17 2.08993 0.00000 -0.00001 0.00001 -0.00001 2.08992 A18 2.08171 0.00000 0.00000 0.00001 0.00001 2.08171 A19 2.08245 0.00000 0.00004 0.00001 0.00005 2.08250 A20 2.03101 0.00000 0.00011 0.00001 0.00013 2.03114 A21 2.02750 -0.00001 -0.00018 -0.00002 -0.00020 2.02730 A22 2.08546 0.00001 0.00006 -0.00002 0.00005 2.08550 A23 1.97987 0.00000 0.00008 0.00001 0.00009 1.97996 A24 2.07338 0.00000 0.00000 -0.00003 -0.00002 2.07336 A25 2.06492 0.00000 0.00000 -0.00001 -0.00002 2.06490 A26 2.02217 0.00000 -0.00007 -0.00002 -0.00009 2.02208 A27 2.04407 0.00001 0.00008 0.00002 0.00010 2.04417 A28 1.98802 0.00000 -0.00007 0.00006 -0.00001 1.98800 A29 1.94764 0.00000 0.00001 0.00002 0.00003 1.94767 A30 1.92277 0.00000 -0.00001 0.00001 0.00000 1.92278 A31 1.88128 0.00000 -0.00006 -0.00004 -0.00010 1.88117 A32 1.91827 0.00000 0.00002 -0.00001 0.00001 1.91828 A33 1.91758 0.00000 -0.00001 0.00001 0.00000 1.91759 A34 1.87453 0.00000 0.00005 0.00000 0.00005 1.87458 A35 1.97153 0.00000 0.00005 0.00001 0.00006 1.97159 A36 1.89219 0.00000 -0.00001 0.00001 0.00000 1.89219 A37 1.92137 0.00000 -0.00003 -0.00001 -0.00003 1.92134 A38 1.89845 0.00000 0.00004 0.00000 0.00004 1.89849 A39 1.92257 0.00000 -0.00002 0.00000 -0.00002 1.92255 A40 1.85355 0.00000 -0.00003 -0.00001 -0.00005 1.85351 D1 0.00609 0.00000 0.00002 -0.00007 -0.00005 0.00604 D2 -3.13708 0.00000 -0.00001 0.00001 0.00000 -3.13708 D3 -3.13768 0.00000 0.00002 -0.00007 -0.00005 -3.13773 D4 0.00233 0.00000 0.00000 0.00001 0.00000 0.00234 D5 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D6 3.13330 0.00000 0.00000 0.00000 0.00000 3.13329 D7 3.13991 0.00000 -0.00001 -0.00001 -0.00001 3.13990 D8 -0.00612 0.00000 -0.00001 0.00001 0.00000 -0.00613 D9 0.00084 0.00000 -0.00001 0.00007 0.00006 0.00091 D10 3.14044 0.00000 0.00002 0.00001 0.00003 3.14048 D11 -3.13917 0.00000 0.00001 0.00000 0.00001 -3.13916 D12 0.00043 0.00000 0.00005 -0.00007 -0.00002 0.00041 D13 -0.01006 0.00000 -0.00001 -0.00001 -0.00002 -0.01007 D14 3.12239 0.00000 0.00010 0.00001 0.00011 3.12250 D15 3.13351 0.00000 -0.00004 0.00006 0.00001 3.13352 D16 -0.01722 0.00000 0.00007 0.00007 0.00013 -0.01709 D17 0.01214 0.00000 0.00003 -0.00007 -0.00004 0.01209 D18 -3.08724 0.00000 0.00005 0.00005 0.00010 -3.08715 D19 -3.12037 0.00000 -0.00008 -0.00008 -0.00016 -3.12054 D20 0.06343 0.00000 -0.00006 0.00004 -0.00002 0.06341 D21 -2.86511 -0.00001 -0.00029 -0.00008 -0.00037 -2.86548 D22 -1.68512 0.00001 -0.00018 -0.00002 -0.00020 -1.68532 D23 0.71609 0.00000 -0.00013 -0.00001 -0.00013 0.71596 D24 0.26738 -0.00001 -0.00018 -0.00007 -0.00024 0.26713 D25 1.44737 0.00001 -0.00007 -0.00001 -0.00008 1.44729 D26 -2.43460 0.00000 -0.00002 0.00000 -0.00001 -2.43461 D27 -0.00526 0.00000 -0.00002 0.00008 0.00006 -0.00520 D28 3.14075 0.00000 -0.00002 0.00007 0.00005 3.14080 D29 3.09339 0.00000 -0.00004 -0.00004 -0.00008 3.09330 D30 -0.04378 0.00000 -0.00004 -0.00005 -0.00009 -0.04388 D31 -0.63117 0.00000 0.00022 0.00000 0.00022 -0.63094 D32 1.47415 0.00000 0.00029 0.00002 0.00031 1.47446 D33 -2.78836 0.00000 0.00023 0.00000 0.00023 -2.78813 D34 2.55380 0.00000 0.00024 0.00012 0.00037 2.55417 D35 -1.62407 0.00000 0.00032 0.00014 0.00045 -1.62361 D36 0.39661 0.00000 0.00026 0.00012 0.00038 0.39698 D37 0.00061 0.00001 0.00024 0.00005 0.00029 0.00091 D38 -2.66075 0.00000 0.00004 0.00009 0.00013 -2.66062 D39 2.68792 0.00000 0.00001 -0.00002 -0.00001 2.68791 D40 0.02656 -0.00001 -0.00018 0.00002 -0.00017 0.02639 D41 -0.55145 0.00000 -0.00007 -0.00002 -0.00009 -0.55154 D42 -2.68733 0.00000 -0.00010 -0.00003 -0.00013 -2.68746 D43 1.55553 0.00000 -0.00012 -0.00001 -0.00013 1.55540 D44 -1.74243 0.00001 -0.00001 0.00004 0.00003 -1.74239 D45 2.40488 0.00001 -0.00004 0.00003 -0.00001 2.40487 D46 0.36456 0.00001 -0.00006 0.00005 -0.00001 0.36455 D47 2.11558 0.00000 0.00010 -0.00006 0.00004 2.11562 D48 -0.02030 0.00000 0.00007 -0.00007 0.00000 -0.02030 D49 -2.06062 0.00000 0.00005 -0.00006 0.00000 -2.06063 D50 0.84719 0.00000 -0.00016 0.00000 -0.00016 0.84703 D51 -1.25455 0.00000 -0.00021 -0.00001 -0.00022 -1.25477 D52 3.00373 0.00000 -0.00018 0.00000 -0.00018 3.00355 D53 2.98566 0.00000 -0.00015 0.00003 -0.00013 2.98553 D54 0.88391 0.00000 -0.00020 0.00001 -0.00019 0.88373 D55 -1.14099 0.00000 -0.00017 0.00002 -0.00014 -1.14113 D56 -1.23844 0.00000 -0.00008 0.00003 -0.00005 -1.23850 D57 2.94300 0.00000 -0.00013 0.00001 -0.00011 2.94288 D58 0.91809 0.00000 -0.00010 0.00003 -0.00007 0.91802 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.194061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -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) 1.4922 -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) 1.4532 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5244 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4407 -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) 120.0458 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1335 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.8206 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4917 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.3512 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6278 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1236 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2485 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0964 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.2853 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.6162 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7521 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.767 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.4354 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9824 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.7442 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2729 -DE/DX = 0.0 ! ! A19 A(4,7,8) 119.3158 -DE/DX = 0.0 ! ! A20 A(4,7,11) 116.3685 -DE/DX = 0.0 ! ! A21 A(4,7,16) 116.1671 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.488 -DE/DX = 0.0 ! ! A23 A(11,7,16) 113.4381 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7961 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.311 -DE/DX = 0.0 ! ! A26 A(9,8,11) 115.8616 -DE/DX = 0.0 ! ! A27 A(9,8,17) 117.1167 -DE/DX = 0.0 ! ! A28 A(11,8,17) 113.905 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.5916 -DE/DX = 0.0 ! ! A30 A(8,9,18) 110.1668 -DE/DX = 0.0 ! ! A31 A(8,9,19) 107.7892 -DE/DX = 0.0 ! ! A32 A(10,9,18) 109.9086 -DE/DX = 0.0 ! ! A33 A(10,9,19) 109.8695 -DE/DX = 0.0 ! ! A34 A(18,9,19) 107.4028 -DE/DX = 0.0 ! ! A35 A(5,10,9) 112.9603 -DE/DX = 0.0 ! ! A36 A(5,10,20) 108.4146 -DE/DX = 0.0 ! ! A37 A(5,10,21) 110.0864 -DE/DX = 0.0 ! ! A38 A(9,10,20) 108.7733 -DE/DX = 0.0 ! ! A39 A(9,10,21) 110.1551 -DE/DX = 0.0 ! ! A40 A(20,10,21) 106.2007 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.349 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7415 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7759 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2208 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5247 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.9037 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.3508 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0484 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9342 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8613 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0245 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5761 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.9 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5371 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -0.9868 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6953 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.8861 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -178.7843 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.6343 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) -164.159 -DE/DX = 0.0 ! ! D22 D(3,4,7,11) -96.5503 -DE/DX = 0.0 ! ! D23 D(3,4,7,16) 41.0292 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) 15.3197 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 82.9283 -DE/DX = 0.0 ! ! D26 D(5,4,7,16) -139.4922 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.3014 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.952 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.2379 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -2.5087 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) -36.1631 -DE/DX = 0.0 ! ! D32 D(4,5,10,20) 84.4626 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -159.7614 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) 146.3221 -DE/DX = 0.0 ! ! D35 D(6,5,10,20) -93.0521 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 22.7238 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 0.035 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -152.4499 -DE/DX = 0.0 ! ! D39 D(16,7,8,9) 154.0065 -DE/DX = 0.0 ! ! D40 D(16,7,8,17) 1.5216 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -31.5959 -DE/DX = 0.0 ! ! D42 D(7,8,9,18) -153.9728 -DE/DX = 0.0 ! ! D43 D(7,8,9,19) 89.1255 -DE/DX = 0.0 ! ! D44 D(11,8,9,10) -99.8338 -DE/DX = 0.0 ! ! D45 D(11,8,9,18) 137.7893 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 20.8876 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 121.2135 -DE/DX = 0.0 ! ! D48 D(17,8,9,18) -1.1634 -DE/DX = 0.0 ! ! D49 D(17,8,9,19) -118.065 -DE/DX = 0.0 ! ! D50 D(8,9,10,5) 48.5405 -DE/DX = 0.0 ! ! D51 D(8,9,10,20) -71.8805 -DE/DX = 0.0 ! ! D52 D(8,9,10,21) 172.1009 -DE/DX = 0.0 ! ! D53 D(18,9,10,5) 171.0655 -DE/DX = 0.0 ! ! D54 D(18,9,10,20) 50.6445 -DE/DX = 0.0 ! ! D55 D(18,9,10,21) -65.3741 -DE/DX = 0.0 ! ! D56 D(19,9,10,5) -70.9575 -DE/DX = 0.0 ! ! D57 D(19,9,10,20) 168.6214 -DE/DX = 0.0 ! ! D58 D(19,9,10,21) 52.6029 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586633 -0.981289 -0.117530 2 6 0 -2.645581 0.405651 0.034881 3 6 0 -1.464464 1.129064 0.201521 4 6 0 -0.226311 0.478411 0.216040 5 6 0 -0.162346 -0.921195 0.073872 6 6 0 -1.352958 -1.635364 -0.095265 7 6 0 1.033970 1.262323 0.370255 8 6 0 2.321400 0.630393 0.036904 9 6 0 2.325304 -0.811296 -0.458274 10 6 0 1.176444 -1.625962 0.161452 11 8 0 1.738253 1.599717 -0.855266 12 1 0 -3.499491 -1.554394 -0.251610 13 1 0 -3.602402 0.918791 0.022542 14 1 0 -1.498323 2.209128 0.319987 15 1 0 -1.313363 -2.716010 -0.206609 16 1 0 1.007651 2.077679 1.093943 17 1 0 3.218068 0.982984 0.547408 18 1 0 3.284369 -1.286105 -0.229704 19 1 0 2.221418 -0.790959 -1.548332 20 1 0 1.403940 -1.808766 1.221192 21 1 0 1.114423 -2.611071 -0.311966 --------------------------------------------------------------------- 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 2.795194 2.427135 1.398779 0.000000 5 C 2.432573 2.815759 2.432153 1.408261 0.000000 6 C 1.396518 2.419412 2.782548 2.415427 1.398643 7 C 4.287248 3.792817 2.507669 1.492183 2.507342 8 C 5.168187 4.972064 3.822112 2.558519 2.928786 9 C 4.926675 5.141388 4.308442 2.937479 2.546303 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 3.398177 3.881327 3.412245 13 H 2.159100 1.085804 2.155696 3.410186 3.901560 14 H 3.399206 2.156390 1.087070 2.150396 3.412379 15 H 2.153696 3.402630 3.869624 3.400682 2.150551 16 H 4.872764 4.154925 2.794216 2.202507 3.376786 17 H 6.164014 5.914253 4.697562 3.496877 3.908623 18 H 5.879979 6.172224 5.345130 3.954374 3.479247 19 H 5.020037 5.256056 4.509346 3.273482 2.886319 20 H 4.289704 4.765459 4.230640 2.983157 2.134801 21 H 4.048680 4.833068 4.571973 3.408997 2.152833 6 7 8 9 10 6 C 0.000000 7 C 3.782952 0.000000 8 C 4.318799 1.472390 0.000000 9 C 3.786882 2.579516 1.524364 0.000000 10 C 2.542413 2.899325 2.533293 1.538707 0.000000 11 O 4.538605 1.453186 1.440700 2.513010 3.428462 12 H 2.153742 5.373349 6.224091 5.875640 4.694689 13 H 3.405523 4.662067 5.930836 6.193714 5.415943 14 H 3.869585 2.703974 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 3.534370 3.822955 17 H 5.306887 2.209004 1.090389 2.242290 3.335235 18 H 4.652403 3.452352 2.161332 1.094300 2.170680 19 H 3.949758 3.050734 2.131482 1.095186 2.170844 20 H 3.060002 3.208202 2.862476 2.159737 1.099191 21 H 2.662129 3.933838 3.476435 2.174128 1.094720 11 12 13 14 15 11 O 0.000000 12 H 6.143841 0.000000 13 H 5.454980 2.490461 0.000000 14 H 3.496859 4.300640 2.486080 0.000000 15 H 5.325281 2.475991 4.301626 4.956662 0.000000 16 H 2.135801 5.942794 4.872732 2.626060 5.482517 17 H 2.130190 7.225117 6.840937 4.878473 5.897878 18 H 3.333133 6.789198 7.235524 5.949198 4.815007 19 H 2.535571 5.915498 6.269591 5.131044 4.242725 20 H 4.005147 5.126157 5.825787 5.037735 3.200850 21 H 4.291280 4.733752 5.900870 5.519069 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 2.921012 1.764600 0.000000 20 H 3.908669 3.396898 2.431931 3.061775 0.000000 21 H 4.896158 4.252186 2.543810 2.463098 1.754447 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): 2.2695460 0.9860566 0.7296575 ********************************************************************** 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 -10.18975 -10.18893 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 -- -0.54343 -0.51708 -0.49729 -0.46335 -0.45562 Alpha occ. eigenvalues -- -0.43959 -0.43309 -0.41026 -0.40762 -0.39033 Alpha occ. eigenvalues -- -0.37232 -0.36142 -0.35266 -0.33405 -0.32766 Alpha occ. eigenvalues -- -0.29818 -0.26721 -0.24958 -0.23959 Alpha virt. eigenvalues -- -0.01327 -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 0.33798 0.37237 0.40384 0.47119 Alpha virt. eigenvalues -- 0.50939 0.51353 0.51787 0.52756 0.54555 Alpha virt. eigenvalues -- 0.54996 0.55978 0.56595 0.58580 0.59507 Alpha virt. eigenvalues -- 0.60491 0.61073 0.61583 0.62053 0.62775 Alpha virt. eigenvalues -- 0.65205 0.65299 0.69134 0.70476 0.72691 Alpha virt. eigenvalues -- 0.74230 0.77427 0.79158 0.80437 0.81554 Alpha virt. eigenvalues -- 0.81814 0.82810 0.83203 0.85276 0.86837 Alpha virt. eigenvalues -- 0.88245 0.89489 0.90456 0.90951 0.92393 Alpha virt. eigenvalues -- 0.93932 0.95465 0.98277 1.00441 1.04838 Alpha virt. eigenvalues -- 1.05709 1.07552 1.12190 1.15438 1.16117 Alpha virt. eigenvalues -- 1.18541 1.22075 1.23967 1.30626 1.31518 Alpha virt. eigenvalues -- 1.35191 1.37127 1.40103 1.40670 1.41796 Alpha virt. eigenvalues -- 1.43475 1.45782 1.51660 1.56230 1.59804 Alpha virt. eigenvalues -- 1.62283 1.67737 1.69205 1.71517 1.76854 Alpha virt. eigenvalues -- 1.77525 1.78776 1.79154 1.83063 1.83908 Alpha virt. eigenvalues -- 1.85373 1.87490 1.88400 1.89330 1.91507 Alpha virt. eigenvalues -- 1.95444 1.98275 1.98593 2.00176 2.02982 Alpha virt. eigenvalues -- 2.03288 2.06620 2.08180 2.09817 2.10736 Alpha virt. eigenvalues -- 2.13489 2.14128 2.18931 2.20817 2.23251 Alpha virt. eigenvalues -- 2.25578 2.28895 2.29283 2.31907 2.34024 Alpha virt. eigenvalues -- 2.35240 2.38440 2.40539 2.41950 2.42248 Alpha virt. eigenvalues -- 2.44030 2.46463 2.47480 2.47935 2.52790 Alpha virt. eigenvalues -- 2.53824 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 2.83523 Alpha virt. eigenvalues -- 2.85368 2.87716 2.91048 2.93569 2.96972 Alpha virt. eigenvalues -- 3.01703 3.05094 3.08059 3.20914 3.23957 Alpha virt. eigenvalues -- 3.26371 3.27705 3.31512 3.33561 3.35144 Alpha virt. eigenvalues -- 3.44531 3.47785 3.49299 3.55187 3.84312 Alpha virt. eigenvalues -- 3.85445 4.12788 4.15700 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 4.848343 0.537343 -0.030189 -0.042257 -0.026817 0.508129 2 C 0.537343 4.853501 0.503781 -0.019588 -0.038976 -0.029577 3 C -0.030189 0.503781 4.980105 0.498132 -0.037005 -0.059827 4 C -0.042257 -0.019588 0.498132 4.787206 0.530700 -0.019561 5 C -0.026817 -0.038976 -0.037005 0.530700 4.812211 0.515656 6 C 0.508129 -0.029577 -0.059827 -0.019561 0.515656 4.952966 7 C -0.000162 0.006870 -0.068880 0.359476 -0.039410 0.008880 8 C 0.000014 -0.000242 0.004951 -0.012098 -0.022610 0.000341 9 C -0.000200 0.000020 0.000154 -0.010748 -0.033607 0.002509 10 C 0.007172 -0.000307 0.009471 -0.053281 0.341802 -0.061010 11 O -0.000005 0.000043 -0.002140 -0.043545 0.003816 -0.000007 12 H 0.368768 -0.040216 0.004357 0.000944 0.003652 -0.036392 13 H -0.039644 0.368879 -0.035904 0.003342 0.001019 0.004173 14 H 0.004450 -0.041392 0.368364 -0.041414 0.004611 0.000629 15 H -0.043755 0.004581 0.000582 0.005201 -0.039322 0.367222 16 H -0.000001 0.000045 -0.007639 -0.043964 0.004830 -0.000156 17 H 0.000000 0.000002 -0.000158 -0.000034 0.000990 0.000002 18 H 0.000002 0.000000 0.000003 0.000098 0.004478 -0.000132 19 H -0.000006 -0.000010 -0.000039 0.001765 -0.002461 0.000262 20 H -0.000240 0.000048 -0.000140 -0.003234 -0.032124 -0.001574 21 H 0.000166 0.000003 -0.000134 0.004345 -0.034679 -0.004849 7 8 9 10 11 12 1 C -0.000162 0.000014 -0.000200 0.007172 -0.000005 0.368768 2 C 0.006870 -0.000242 0.000020 -0.000307 0.000043 -0.040216 3 C -0.068880 0.004951 0.000154 0.009471 -0.002140 0.004357 4 C 0.359476 -0.012098 -0.010748 -0.053281 -0.043545 0.000944 5 C -0.039410 -0.022610 -0.033607 0.341802 0.003816 0.003652 6 C 0.008880 0.000341 0.002509 -0.061010 -0.000007 -0.036392 7 C 4.964277 0.302144 -0.036931 -0.027079 0.141574 0.000007 8 C 0.302144 4.857644 0.372923 -0.031464 0.135276 0.000000 9 C -0.036931 0.372923 4.957587 0.355907 -0.029635 0.000002 10 C -0.027079 -0.031464 0.355907 5.036409 -0.001476 -0.000162 11 O 0.141574 0.135276 -0.029635 -0.001476 8.336591 0.000000 12 H 0.000007 0.000000 0.000002 -0.000162 0.000000 0.611712 13 H -0.000176 0.000002 0.000000 0.000008 0.000001 -0.005505 14 H -0.007568 0.000110 0.000002 -0.000170 0.000273 -0.000187 15 H -0.000172 0.000001 0.000155 -0.009651 0.000002 -0.005684 16 H 0.378799 -0.030610 0.002258 -0.000433 -0.029063 0.000000 17 H -0.019907 0.376280 -0.048029 0.002147 -0.026483 0.000000 18 H 0.003039 -0.029498 0.359784 -0.029186 0.002464 0.000000 19 H 0.000150 -0.033782 0.372333 -0.033469 -0.000992 0.000000 20 H 0.001043 -0.003555 -0.038354 0.374773 -0.000116 0.000003 21 H 0.000579 0.004327 -0.029270 0.372768 -0.000149 -0.000008 13 14 15 16 17 18 1 C -0.039644 0.004450 -0.043755 -0.000001 0.000000 0.000002 2 C 0.368879 -0.041392 0.004581 0.000045 0.000002 0.000000 3 C -0.035904 0.368364 0.000582 -0.007639 -0.000158 0.000003 4 C 0.003342 -0.041414 0.005201 -0.043964 -0.000034 0.000098 5 C 0.001019 0.004611 -0.039322 0.004830 0.000990 0.004478 6 C 0.004173 0.000629 0.367222 -0.000156 0.000002 -0.000132 7 C -0.000176 -0.007568 -0.000172 0.378799 -0.019907 0.003039 8 C 0.000002 0.000110 0.000001 -0.030610 0.376280 -0.029498 9 C 0.000000 0.000002 0.000155 0.002258 -0.048029 0.359784 10 C 0.000008 -0.000170 -0.009651 -0.000433 0.002147 -0.029186 11 O 0.000001 0.000273 0.000002 -0.029063 -0.026483 0.002464 12 H -0.005505 -0.000187 -0.005684 0.000000 0.000000 0.000000 13 H 0.610486 -0.005336 -0.000184 0.000000 0.000000 0.000000 14 H -0.005336 0.615217 0.000019 0.003629 0.000000 0.000000 15 H -0.000184 0.000019 0.622266 0.000003 0.000000 -0.000005 16 H 0.000000 0.003629 0.000003 0.610053 -0.001356 0.000030 17 H 0.000000 0.000000 0.000000 -0.001356 0.606506 -0.004655 18 H 0.000000 0.000000 -0.000005 0.000030 -0.004655 0.622232 19 H 0.000000 0.000001 -0.000014 -0.000113 0.003813 -0.029382 20 H 0.000000 0.000002 0.000407 -0.000042 0.000377 -0.005298 21 H 0.000000 0.000003 0.005358 -0.000004 -0.000175 -0.001567 19 20 21 1 C -0.000006 -0.000240 0.000166 2 C -0.000010 0.000048 0.000003 3 C -0.000039 -0.000140 -0.000134 4 C 0.001765 -0.003234 0.004345 5 C -0.002461 -0.032124 -0.034679 6 C 0.000262 -0.001574 -0.004849 7 C 0.000150 0.001043 0.000579 8 C -0.033782 -0.003555 0.004327 9 C 0.372333 -0.038354 -0.029270 10 C -0.033469 0.374773 0.372768 11 O -0.000992 -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 0.005358 16 H -0.000113 -0.000042 -0.000004 17 H 0.003813 0.000377 -0.000175 18 H -0.029382 -0.005298 -0.001567 19 H 0.599084 0.005683 -0.006126 20 H 0.005683 0.610979 -0.034280 21 H -0.006126 -0.034280 0.611504 Mulliken charges: 1 1 C -0.091110 2 C -0.104808 3 C -0.127844 4 C 0.098515 5 C 0.083246 6 C -0.147684 7 C 0.033448 8 C 0.109847 9 C -0.196859 10 C -0.252767 11 O -0.486429 12 H 0.098709 13 H 0.098840 14 H 0.098759 15 H 0.092989 16 H 0.113735 17 H 0.110681 18 H 0.107593 19 H 0.123305 20 H 0.125642 21 H 0.112189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007599 2 C -0.005968 3 C -0.029085 4 C 0.098515 5 C 0.083246 6 C -0.054694 7 C 0.147183 8 C 0.220528 9 C 0.034039 10 C -0.014935 11 O -0.486429 Electronic spatial extent (au): = 1585.6751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3832 Y= 1.6870 Z= 1.8615 Tot= 2.5412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5979 YY= -59.8154 ZZ= -66.6351 XY= -4.0382 XZ= -4.6525 YZ= -3.5037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0849 YY= 1.8674 ZZ= -4.9523 XY= -4.0382 XZ= -4.6525 YZ= -3.5037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3863 YYY= -1.3169 ZZZ= -0.8393 XYY= 6.2434 XXY= 6.2790 XXZ= 3.9608 XZZ= -7.5797 YZZ= 0.4517 YYZ= 4.1598 XYZ= 4.7075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.7154 YYYY= -589.9615 ZZZZ= -125.6461 XXXY= -10.0139 XXXZ= -29.1894 YYYX= -2.5440 YYYZ= -9.3098 ZZZX= 3.6658 ZZZY= 1.8071 XXYY= -323.8463 XXZZ= -264.1484 YYZZ= -127.4580 XXYZ= -11.5175 YYXZ= -9.5165 ZZXY= 0.4745 N-N= 5.820297650050D+02 E-N=-2.237606727548D+03 KE= 4.579235949346D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C10H10O1\SCAN-USER-1\17-No v-2013\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,-2.5866325394,-0.9812891377, -0.1175304725\C,-2.6455813547,0.4056510241,0.0348812244\C,-1.464464250 4,1.1290635012,0.2015206166\C,-0.2263108263,0.4784109563,0.2160395147\ C,-0.1623456597,-0.9211947533,0.0738721199\C,-1.3529575628,-1.63536393 83,-0.0952649414\C,1.0339701669,1.2623232828,0.370254657\C,2.321399946 1,0.630393417,0.0369044052\C,2.3253043356,-0.8112963701,-0.4582738931\ C,1.1764439885,-1.625961646,0.1614519588\O,1.7382532264,1.5997172793,- 0.8552660197\H,-3.4994907553,-1.5543944181,-0.2516103856\H,-3.60240218 03,0.9187911001,0.0225420056\H,-1.4983226152,2.2091282895,0.3199865845 \H,-1.3133627398,-2.7160097669,-0.2066085781\H,1.0076510537,2.07767921 77,1.0939432477\H,3.218068471,0.9829839787,0.5474081024\H,3.2843687433 ,-1.2861053067,-0.2297043053\H,2.2214181223,-0.7909589135,-1.548332338 9\H,1.4039396837,-1.8087663061,1.2211920441\H,1.1144227466,-2.61107149 01,-0.3119655461\\Version=ES64L-G09RevD.01\State=1-A\HF=-462.3099674\R MSD=3.851e-09\RMSF=1.219e-05\Dipole=-0.0017192,-0.6909209,0.7226421\Qu adrupole=3.5313483,0.3494555,-3.8808038,-2.5684362,2.5601279,3.3405001 \PG=C01 [X(C10H10O1)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 29 minutes 16.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 17:47:21 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=-5,116=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" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5866325394,-0.9812891377,-0.1175304725 C,0,-2.6455813547,0.4056510241,0.0348812244 C,0,-1.4644642504,1.1290635012,0.2015206166 C,0,-0.2263108263,0.4784109563,0.2160395147 C,0,-0.1623456597,-0.9211947533,0.0738721199 C,0,-1.3529575628,-1.6353639383,-0.0952649414 C,0,1.0339701669,1.2623232828,0.370254657 C,0,2.3213999461,0.630393417,0.0369044052 C,0,2.3253043356,-0.8112963701,-0.4582738931 C,0,1.1764439885,-1.625961646,0.1614519588 O,0,1.7382532264,1.5997172793,-0.8552660197 H,0,-3.4994907553,-1.5543944181,-0.2516103856 H,0,-3.6024021803,0.9187911001,0.0225420056 H,0,-1.4983226152,2.2091282895,0.3199865845 H,0,-1.3133627398,-2.7160097669,-0.2066085781 H,0,1.0076510537,2.0776792177,1.0939432477 H,0,3.218068471,0.9829839787,0.5474081024 H,0,3.2843687433,-1.2861053067,-0.2297043053 H,0,2.2214181223,-0.7909589135,-1.5483323389 H,0,1.4039396837,-1.8087663061,1.2211920441 H,0,1.1144227466,-2.6110714901,-0.3119655461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 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) 1.4922 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) 1.4532 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.0905 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5244 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.4407 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) 120.0458 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1335 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.8206 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4917 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.3512 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.157 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6278 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1236 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.2485 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0964 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 120.2853 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.6162 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.7521 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.767 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.4354 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9824 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 119.7442 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.2729 calculate D2E/DX2 analytically ! ! A19 A(4,7,8) 119.3158 calculate D2E/DX2 analytically ! ! A20 A(4,7,11) 116.3685 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 116.1671 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 119.488 calculate D2E/DX2 analytically ! ! A23 A(11,7,16) 113.4381 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 118.7961 calculate D2E/DX2 analytically ! ! A25 A(7,8,17) 118.311 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 115.8616 calculate D2E/DX2 analytically ! ! A27 A(9,8,17) 117.1167 calculate D2E/DX2 analytically ! ! A28 A(11,8,17) 113.905 calculate D2E/DX2 analytically ! ! A29 A(8,9,10) 111.5916 calculate D2E/DX2 analytically ! ! A30 A(8,9,18) 110.1668 calculate D2E/DX2 analytically ! ! A31 A(8,9,19) 107.7892 calculate D2E/DX2 analytically ! ! A32 A(10,9,18) 109.9086 calculate D2E/DX2 analytically ! ! A33 A(10,9,19) 109.8695 calculate D2E/DX2 analytically ! ! A34 A(18,9,19) 107.4028 calculate D2E/DX2 analytically ! ! A35 A(5,10,9) 112.9603 calculate D2E/DX2 analytically ! ! A36 A(5,10,20) 108.4146 calculate D2E/DX2 analytically ! ! A37 A(5,10,21) 110.0864 calculate D2E/DX2 analytically ! ! A38 A(9,10,20) 108.7733 calculate D2E/DX2 analytically ! ! A39 A(9,10,21) 110.1551 calculate D2E/DX2 analytically ! ! A40 A(20,10,21) 106.2007 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.349 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.7415 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.7759 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) 0.1336 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2208 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.5247 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 179.9037 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,15) -0.3508 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0484 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9342 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) -179.8613 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,14) 0.0245 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.5761 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 178.9 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.5371 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,7) -0.9868 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.6953 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -176.8861 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) -178.7843 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,10) 3.6343 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,8) -164.159 calculate D2E/DX2 analytically ! ! D22 D(3,4,7,11) -96.5503 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,16) 41.0292 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,8) 15.3197 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,11) 82.9283 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,16) -139.4922 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.3014 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) 179.952 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) 177.2379 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,15) -2.5087 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,9) -36.1631 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,20) 84.4626 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,21) -159.7614 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) 146.3221 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,20) -93.0521 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,21) 22.7238 calculate D2E/DX2 analytically ! ! D37 D(4,7,8,9) 0.035 calculate D2E/DX2 analytically ! ! D38 D(4,7,8,17) -152.4499 calculate D2E/DX2 analytically ! ! D39 D(16,7,8,9) 154.0065 calculate D2E/DX2 analytically ! ! D40 D(16,7,8,17) 1.5216 calculate D2E/DX2 analytically ! ! D41 D(7,8,9,10) -31.5959 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,18) -153.9728 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,19) 89.1255 calculate D2E/DX2 analytically ! ! D44 D(11,8,9,10) -99.8338 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,18) 137.7893 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,19) 20.8876 calculate D2E/DX2 analytically ! ! D47 D(17,8,9,10) 121.2135 calculate D2E/DX2 analytically ! ! D48 D(17,8,9,18) -1.1634 calculate D2E/DX2 analytically ! ! D49 D(17,8,9,19) -118.065 calculate D2E/DX2 analytically ! ! D50 D(8,9,10,5) 48.5405 calculate D2E/DX2 analytically ! ! D51 D(8,9,10,20) -71.8805 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,21) 172.1009 calculate D2E/DX2 analytically ! ! D53 D(18,9,10,5) 171.0655 calculate D2E/DX2 analytically ! ! D54 D(18,9,10,20) 50.6445 calculate D2E/DX2 analytically ! ! D55 D(18,9,10,21) -65.3741 calculate D2E/DX2 analytically ! ! D56 D(19,9,10,5) -70.9575 calculate D2E/DX2 analytically ! ! D57 D(19,9,10,20) 168.6214 calculate D2E/DX2 analytically ! ! D58 D(19,9,10,21) 52.6029 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 -2.586633 -0.981289 -0.117530 2 6 0 -2.645581 0.405651 0.034881 3 6 0 -1.464464 1.129064 0.201521 4 6 0 -0.226311 0.478411 0.216040 5 6 0 -0.162346 -0.921195 0.073872 6 6 0 -1.352958 -1.635364 -0.095265 7 6 0 1.033970 1.262323 0.370255 8 6 0 2.321400 0.630393 0.036904 9 6 0 2.325304 -0.811296 -0.458274 10 6 0 1.176444 -1.625962 0.161452 11 8 0 1.738253 1.599717 -0.855266 12 1 0 -3.499491 -1.554394 -0.251610 13 1 0 -3.602402 0.918791 0.022542 14 1 0 -1.498323 2.209128 0.319987 15 1 0 -1.313363 -2.716010 -0.206609 16 1 0 1.007651 2.077679 1.093943 17 1 0 3.218068 0.982984 0.547408 18 1 0 3.284369 -1.286105 -0.229704 19 1 0 2.221418 -0.790959 -1.548332 20 1 0 1.403940 -1.808766 1.221192 21 1 0 1.114423 -2.611071 -0.311966 --------------------------------------------------------------------- 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 2.795194 2.427135 1.398779 0.000000 5 C 2.432573 2.815759 2.432153 1.408261 0.000000 6 C 1.396518 2.419412 2.782548 2.415427 1.398643 7 C 4.287248 3.792817 2.507669 1.492183 2.507342 8 C 5.168187 4.972064 3.822112 2.558519 2.928786 9 C 4.926675 5.141388 4.308442 2.937479 2.546303 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 3.398177 3.881327 3.412245 13 H 2.159100 1.085804 2.155696 3.410186 3.901560 14 H 3.399206 2.156390 1.087070 2.150396 3.412379 15 H 2.153696 3.402630 3.869624 3.400682 2.150551 16 H 4.872764 4.154925 2.794216 2.202507 3.376786 17 H 6.164014 5.914253 4.697562 3.496877 3.908623 18 H 5.879979 6.172224 5.345130 3.954374 3.479247 19 H 5.020037 5.256056 4.509346 3.273482 2.886319 20 H 4.289704 4.765459 4.230640 2.983157 2.134801 21 H 4.048680 4.833068 4.571973 3.408997 2.152833 6 7 8 9 10 6 C 0.000000 7 C 3.782952 0.000000 8 C 4.318799 1.472390 0.000000 9 C 3.786882 2.579516 1.524364 0.000000 10 C 2.542413 2.899325 2.533293 1.538707 0.000000 11 O 4.538605 1.453186 1.440700 2.513010 3.428462 12 H 2.153742 5.373349 6.224091 5.875640 4.694689 13 H 3.405523 4.662067 5.930836 6.193714 5.415943 14 H 3.869585 2.703974 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 3.534370 3.822955 17 H 5.306887 2.209004 1.090389 2.242290 3.335235 18 H 4.652403 3.452352 2.161332 1.094300 2.170680 19 H 3.949758 3.050734 2.131482 1.095186 2.170844 20 H 3.060002 3.208202 2.862476 2.159737 1.099191 21 H 2.662129 3.933838 3.476435 2.174128 1.094720 11 12 13 14 15 11 O 0.000000 12 H 6.143841 0.000000 13 H 5.454980 2.490461 0.000000 14 H 3.496859 4.300640 2.486080 0.000000 15 H 5.325281 2.475991 4.301626 4.956662 0.000000 16 H 2.135801 5.942794 4.872732 2.626060 5.482517 17 H 2.130190 7.225117 6.840937 4.878473 5.897878 18 H 3.333133 6.789198 7.235524 5.949198 4.815007 19 H 2.535571 5.915498 6.269591 5.131044 4.242725 20 H 4.005147 5.126157 5.825787 5.037735 3.200850 21 H 4.291280 4.733752 5.900870 5.519069 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 2.921012 1.764600 0.000000 20 H 3.908669 3.396898 2.431931 3.061775 0.000000 21 H 4.896158 4.252186 2.543810 2.463098 1.754447 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): 2.2695460 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 582.0456244662 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 = 582.0297650050 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=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 4.44D-15 for 1616. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1496 120. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1616. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1031 317. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309967407 A.U. after 1 cycles NFock= 1 Conv=0.17D-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=277051834. 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 3.31D-03. 3 vectors produced by pass 3 Test12= 2.29D-13 3.33D-08 XBig12= 2.58D-07 1.68D-04. 3 vectors produced by pass 4 Test12= 2.29D-13 3.33D-08 XBig12= 5.02D-10 6.67D-06. 3 vectors produced by pass 5 Test12= 2.29D-13 3.33D-08 XBig12= 1.26D-12 3.33D-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 = 68.3791 Anisotropy = 167.6386 XX= -12.1274 YX= -27.6199 ZX= 30.2094 XY= -25.7025 YY= 42.1209 ZY= 13.7778 XZ= 28.9523 YZ= 9.8587 ZZ= 175.1438 Eigenvalues: -28.0305 53.0297 180.1382 2 C Isotropic = 70.4260 Anisotropy = 165.3643 XX= 7.1019 YX= 40.2335 ZX= 21.7869 XY= 40.3028 YY= 26.6015 ZY= 5.7232 XZ= 19.8529 YZ= 3.2040 ZZ= 177.5746 Eigenvalues: -25.5057 56.1149 180.6689 3 C Isotropic = 65.5037 Anisotropy = 162.3801 XX= 56.0421 YX= -8.2954 ZX= 17.1796 XY= -9.9940 YY= -29.9015 ZY= 17.2412 XZ= 13.1617 YZ= 19.2039 ZZ= 170.3706 Eigenvalues: -32.7943 55.5484 173.7571 4 C Isotropic = 61.7996 Anisotropy = 175.3846 XX= -9.8350 YX= -18.8697 ZX= 27.1889 XY= -18.5999 YY= 22.3374 ZY= 12.1117 XZ= 36.1960 YZ= 11.7558 ZZ= 172.8964 Eigenvalues: -24.2338 30.9100 178.7227 5 C Isotropic = 56.7824 Anisotropy = 181.9601 XX= -3.9786 YX= 28.6085 ZX= 28.2258 XY= 24.3062 YY= 2.6965 ZY= 8.2381 XZ= 31.6543 YZ= 15.5274 ZZ= 171.6295 Eigenvalues: -28.4602 20.7184 178.0892 6 C Isotropic = 68.6368 Anisotropy = 150.2601 XX= 63.0777 YX= -9.2042 ZX= 16.8708 XY= -6.4094 YY= -21.4027 ZY= 13.5151 XZ= 24.1652 YZ= 10.7269 ZZ= 164.2354 Eigenvalues: -23.1797 60.2798 168.8102 7 C Isotropic = 139.9777 Anisotropy = 52.3377 XX= 128.0973 YX= 30.0037 ZX= -13.0224 XY= 37.4314 YY= 140.1028 ZY= 0.1195 XZ= -13.0431 YZ= -9.8966 ZZ= 151.7330 Eigenvalues: 98.9263 146.1373 174.8695 8 C Isotropic = 139.3490 Anisotropy = 51.7685 XX= 114.6449 YX= 37.3181 ZX= -11.3737 XY= 30.3458 YY= 151.4612 ZY= -1.1267 XZ= -13.7075 YZ= 0.0727 ZZ= 151.9409 Eigenvalues: 92.6549 151.5308 173.8614 9 C Isotropic = 163.1067 Anisotropy = 23.2647 XX= 153.6077 YX= 5.3442 ZX= -0.3801 XY= 2.5659 YY= 177.9735 ZY= -3.8405 XZ= -3.9289 YZ= 3.3174 ZZ= 157.7390 Eigenvalues: 152.1942 158.5094 178.6165 10 C Isotropic = 161.9899 Anisotropy = 16.1790 XX= 170.2369 YX= -1.0790 ZX= 2.2329 XY= -7.3122 YY= 165.8398 ZY= -0.3085 XZ= -2.6993 YZ= -0.9999 ZZ= 149.8931 Eigenvalues: 149.8578 163.3360 172.7760 11 O Isotropic = 244.0070 Anisotropy = 162.6900 XX= 320.6075 YX= -7.7673 ZX= -51.1174 XY= 9.3236 YY= 278.9263 ZY= -119.9071 XZ= -9.2436 YZ= -115.8638 ZZ= 132.4873 Eigenvalues: 64.2876 315.2664 352.4670 12 H Isotropic = 24.3550 Anisotropy = 4.2786 XX= 25.3532 YX= -1.1644 ZX= -0.5136 XY= -0.9388 YY= 26.6106 ZY= -0.2722 XZ= -0.5867 YZ= -0.4506 ZZ= 21.1013 Eigenvalues: 20.9865 24.8712 27.2074 13 H Isotropic = 24.3586 Anisotropy = 4.2494 XX= 25.9603 YX= 1.0463 ZX= -0.7113 XY= 1.1235 YY= 25.9618 ZY= -0.5406 XZ= -0.7434 YZ= -0.6563 ZZ= 21.1538 Eigenvalues: 21.0061 24.8782 27.1916 14 H Isotropic = 24.1311 Anisotropy = 7.1929 XX= 28.4099 YX= -1.8296 ZX= -0.5835 XY= -1.4108 YY= 23.3334 ZY= -0.0588 XZ= -0.6633 YZ= 0.0671 ZZ= 20.6499 Eigenvalues: 20.5937 22.8732 28.9264 15 H Isotropic = 24.4947 Anisotropy = 6.8415 XX= 28.9012 YX= 0.1782 ZX= -1.1143 XY= -0.2767 YY= 23.6946 ZY= -0.0794 XZ= -1.1324 YZ= -0.4319 ZZ= 20.8883 Eigenvalues: 20.7112 23.7172 29.0557 16 H Isotropic = 28.1866 Anisotropy = 11.7226 XX= 26.6385 YX= 3.8143 ZX= -1.3139 XY= -1.1922 YY= 29.5189 ZY= -6.1333 XZ= 0.2353 YZ= -7.5248 ZZ= 28.4026 Eigenvalues: 22.0546 26.5036 36.0017 17 H Isotropic = 28.2631 Anisotropy = 11.9960 XX= 31.3386 YX= -0.2364 ZX= -5.4861 XY= 4.4679 YY= 27.8601 ZY= -2.1335 XZ= -7.2287 YZ= -0.9834 ZZ= 25.5908 Eigenvalues: 21.4834 27.0455 36.2605 18 H Isotropic = 29.5372 Anisotropy = 9.2678 XX= 33.0432 YX= -2.7688 ZX= -0.5601 XY= -4.1690 YY= 31.0903 ZY= 0.7025 XZ= -0.4617 YZ= 0.3094 ZZ= 24.4780 Eigenvalues: 24.4306 28.4652 35.7157 19 H Isotropic = 29.8728 Anisotropy = 7.6761 XX= 26.9650 YX= 1.2342 ZX= 1.4721 XY= 0.0485 YY= 29.5966 ZY= -2.6236 XZ= 3.8245 YZ= -2.5580 ZZ= 33.0567 Eigenvalues: 25.3569 29.2712 34.9902 20 H Isotropic = 28.7996 Anisotropy = 7.6606 XX= 27.8966 YX= -0.0670 ZX= 0.0480 XY= -0.3312 YY= 28.0891 ZY= 4.0670 XZ= -2.5574 YZ= 4.5168 ZZ= 30.4130 Eigenvalues: 24.6857 27.8063 33.9067 21 H Isotropic = 29.4789 Anisotropy = 9.0563 XX= 29.8625 YX= 1.6027 ZX= -0.2581 XY= 2.6398 YY= 34.0648 ZY= -2.3193 XZ= -0.1598 YZ= -2.8952 ZZ= 24.5095 Eigenvalues: 23.8259 29.0944 35.5164 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=277052356. 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 7.56D-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 2.06D-03. 63 vectors produced by pass 4 Test12= 1.04D-14 1.52D-09 XBig12= 6.00D-07 7.71D-05. 39 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 6.09D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 4.77D-13 8.09D-08. 3 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 6.48D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 360 with 66 vectors. Isotropic polarizability for W= 0.000000 121.57 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.494872D+01 0.411962D+01 -0.169153D+02 2 -0.281127D+02 -0.622132D+01 -0.271008D+02 3 -0.401215D+01 -0.578135D+02 0.117423D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.142627D+01 -0.287676D+00 -0.449940D+02 2 -0.239943D+02 -0.518386D+01 0.178364D+02 3 0.356198D+02 -0.159738D+03 0.375759D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.216698D+01 0.296302D+01 0.406009D+01 2 0.296302D+01 0.176551D+01 0.349090D+01 3 0.406009D+01 0.349090D+01 0.303097D+00 OR G Eigenvalues: -5.1960 -2.0780 7.1756 Iso= 0.0328 Eigenvectors: (1) 0.822492 -0.066835 -0.564837 (2) -0.324316 0.760707 -0.562267 (3) 0.467254 0.645645 0.604000 w= 0.000000 a.u., Optical Rotation Beta= 0.0328 au. Molar Mass = 146.1884 grams/mole, [Alpha]D (static) = 8.67 deg. AAT (total): -0.0614 0.0779 -0.2098 0.0528 0.0737 0.4214 -0.2143 0.5905 -0.0383 0.0653 0.0813 0.0828 0.0408 0.0447 0.1193 0.3562 0.5448 -0.1326 0.1629 0.0229 0.4528 0.0497 -0.0321 -0.0450 0.5556 0.0421 -0.1585 0.0645 -0.1203 0.3026 -0.0166 -0.0539 -0.5220 0.1414 -0.2129 0.0298 -0.0931 -0.0536 -0.6885 -0.1603 -0.0830 -0.4438 -0.1832 -0.2157 0.3031 -0.1091 -0.0248 -0.1192 -0.0389 0.0234 0.0534 -0.5616 0.2168 0.0781 -0.0498 0.0575 0.3210 -0.0298 -0.0486 0.1962 -0.2325 -0.0996 0.1771 0.0402 -0.1339 -0.0342 0.1454 0.0524 -0.7128 0.0646 0.4024 -0.1538 0.0137 0.1116 0.1403 -0.0418 0.0681 0.0007 -0.1280 0.0490 -0.1224 -0.0436 -0.1499 0.0827 0.0656 0.0139 0.0868 -0.1734 -0.1642 -0.0679 -0.1483 0.1189 -0.5293 -0.2823 -0.0026 0.6222 0.7454 -0.8788 0.1407 -0.0107 -0.0264 -0.0893 0.0128 -0.0037 0.1214 -0.0285 -0.0351 0.0242 0.0125 -0.0106 0.1240 0.0126 0.0123 0.0776 0.0210 -0.0575 -0.0115 0.0246 0.0057 0.1160 -0.0010 -0.0156 -0.1077 0.0435 -0.0938 -0.0034 -0.0259 -0.0149 -0.1379 0.0039 -0.0190 -0.0866 -0.0541 -0.0792 0.0509 0.0348 0.0371 0.0297 -0.0529 0.0343 0.0467 -0.0513 0.0019 -0.0453 0.0263 0.1031 -0.0212 -0.0180 -0.0004 0.0825 -0.0109 0.0665 -0.0515 0.0336 0.1099 -0.0217 -0.0784 -0.0422 -0.0260 0.0571 0.0983 0.0172 0.0058 -0.1244 0.0303 0.1635 -0.0172 0.0529 -0.0970 -0.1992 -0.0028 0.0372 0.1660 0.0705 -0.1653 -0.0138 -0.0516 -0.1707 -0.0466 -0.0061 0.0054 -0.0723 -0.0450 0.1745 0.0283 0.1353 0.0626 0.0081 -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 -- -19.15453 -10.24030 -10.23944 -10.19899 -10.19552 Alpha occ. eigenvalues -- -10.19172 -10.19164 -10.19133 -10.18975 -10.18893 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 -- -0.54343 -0.51708 -0.49729 -0.46335 -0.45562 Alpha occ. eigenvalues -- -0.43959 -0.43309 -0.41026 -0.40762 -0.39033 Alpha occ. eigenvalues -- -0.37232 -0.36142 -0.35266 -0.33405 -0.32766 Alpha occ. eigenvalues -- -0.29818 -0.26721 -0.24958 -0.23959 Alpha virt. eigenvalues -- -0.01327 -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 0.33798 0.37237 0.40384 0.47119 Alpha virt. eigenvalues -- 0.50939 0.51353 0.51787 0.52756 0.54555 Alpha virt. eigenvalues -- 0.54996 0.55978 0.56595 0.58580 0.59507 Alpha virt. eigenvalues -- 0.60491 0.61073 0.61583 0.62053 0.62775 Alpha virt. eigenvalues -- 0.65205 0.65299 0.69134 0.70476 0.72691 Alpha virt. eigenvalues -- 0.74230 0.77427 0.79158 0.80437 0.81554 Alpha virt. eigenvalues -- 0.81814 0.82810 0.83203 0.85276 0.86837 Alpha virt. eigenvalues -- 0.88245 0.89489 0.90456 0.90951 0.92393 Alpha virt. eigenvalues -- 0.93932 0.95465 0.98277 1.00441 1.04838 Alpha virt. eigenvalues -- 1.05709 1.07552 1.12190 1.15438 1.16117 Alpha virt. eigenvalues -- 1.18541 1.22075 1.23967 1.30626 1.31518 Alpha virt. eigenvalues -- 1.35191 1.37127 1.40103 1.40670 1.41796 Alpha virt. eigenvalues -- 1.43475 1.45782 1.51660 1.56230 1.59804 Alpha virt. eigenvalues -- 1.62283 1.67737 1.69205 1.71517 1.76854 Alpha virt. eigenvalues -- 1.77525 1.78776 1.79154 1.83063 1.83908 Alpha virt. eigenvalues -- 1.85373 1.87490 1.88400 1.89330 1.91507 Alpha virt. eigenvalues -- 1.95444 1.98275 1.98593 2.00176 2.02982 Alpha virt. eigenvalues -- 2.03288 2.06620 2.08180 2.09817 2.10736 Alpha virt. eigenvalues -- 2.13489 2.14128 2.18931 2.20817 2.23251 Alpha virt. eigenvalues -- 2.25578 2.28895 2.29283 2.31907 2.34024 Alpha virt. eigenvalues -- 2.35240 2.38440 2.40539 2.41950 2.42248 Alpha virt. eigenvalues -- 2.44030 2.46463 2.47480 2.47935 2.52790 Alpha virt. eigenvalues -- 2.53824 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 2.83523 Alpha virt. eigenvalues -- 2.85367 2.87716 2.91048 2.93569 2.96972 Alpha virt. eigenvalues -- 3.01703 3.05094 3.08059 3.20914 3.23957 Alpha virt. eigenvalues -- 3.26371 3.27705 3.31512 3.33561 3.35144 Alpha virt. eigenvalues -- 3.44531 3.47785 3.49299 3.55187 3.84312 Alpha virt. eigenvalues -- 3.85445 4.12788 4.15700 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 4.848342 0.537343 -0.030189 -0.042257 -0.026817 0.508129 2 C 0.537343 4.853501 0.503781 -0.019588 -0.038976 -0.029577 3 C -0.030189 0.503781 4.980106 0.498132 -0.037005 -0.059827 4 C -0.042257 -0.019588 0.498132 4.787206 0.530700 -0.019561 5 C -0.026817 -0.038976 -0.037005 0.530700 4.812211 0.515656 6 C 0.508129 -0.029577 -0.059827 -0.019561 0.515656 4.952966 7 C -0.000162 0.006870 -0.068880 0.359476 -0.039410 0.008880 8 C 0.000014 -0.000242 0.004951 -0.012098 -0.022610 0.000341 9 C -0.000200 0.000020 0.000154 -0.010748 -0.033607 0.002509 10 C 0.007172 -0.000307 0.009471 -0.053281 0.341802 -0.061010 11 O -0.000005 0.000043 -0.002140 -0.043545 0.003816 -0.000007 12 H 0.368768 -0.040216 0.004357 0.000944 0.003652 -0.036392 13 H -0.039644 0.368879 -0.035904 0.003342 0.001019 0.004173 14 H 0.004450 -0.041392 0.368364 -0.041414 0.004611 0.000629 15 H -0.043755 0.004581 0.000582 0.005201 -0.039322 0.367222 16 H -0.000001 0.000045 -0.007639 -0.043964 0.004830 -0.000156 17 H 0.000000 0.000002 -0.000158 -0.000034 0.000990 0.000002 18 H 0.000002 0.000000 0.000003 0.000098 0.004478 -0.000132 19 H -0.000006 -0.000010 -0.000039 0.001765 -0.002461 0.000262 20 H -0.000240 0.000048 -0.000140 -0.003234 -0.032124 -0.001574 21 H 0.000166 0.000003 -0.000134 0.004345 -0.034679 -0.004849 7 8 9 10 11 12 1 C -0.000162 0.000014 -0.000200 0.007172 -0.000005 0.368768 2 C 0.006870 -0.000242 0.000020 -0.000307 0.000043 -0.040216 3 C -0.068880 0.004951 0.000154 0.009471 -0.002140 0.004357 4 C 0.359476 -0.012098 -0.010748 -0.053281 -0.043545 0.000944 5 C -0.039410 -0.022610 -0.033607 0.341802 0.003816 0.003652 6 C 0.008880 0.000341 0.002509 -0.061010 -0.000007 -0.036392 7 C 4.964277 0.302144 -0.036931 -0.027079 0.141574 0.000007 8 C 0.302144 4.857644 0.372923 -0.031464 0.135276 0.000000 9 C -0.036931 0.372923 4.957587 0.355907 -0.029635 0.000002 10 C -0.027079 -0.031464 0.355907 5.036409 -0.001476 -0.000162 11 O 0.141574 0.135276 -0.029635 -0.001476 8.336591 0.000000 12 H 0.000007 0.000000 0.000002 -0.000162 0.000000 0.611712 13 H -0.000176 0.000002 0.000000 0.000008 0.000001 -0.005505 14 H -0.007568 0.000110 0.000002 -0.000170 0.000273 -0.000187 15 H -0.000172 0.000001 0.000155 -0.009651 0.000002 -0.005684 16 H 0.378799 -0.030610 0.002258 -0.000433 -0.029063 0.000000 17 H -0.019907 0.376280 -0.048029 0.002147 -0.026483 0.000000 18 H 0.003039 -0.029498 0.359784 -0.029186 0.002464 0.000000 19 H 0.000150 -0.033782 0.372333 -0.033469 -0.000992 0.000000 20 H 0.001043 -0.003555 -0.038354 0.374773 -0.000116 0.000003 21 H 0.000579 0.004327 -0.029270 0.372768 -0.000149 -0.000008 13 14 15 16 17 18 1 C -0.039644 0.004450 -0.043755 -0.000001 0.000000 0.000002 2 C 0.368879 -0.041392 0.004581 0.000045 0.000002 0.000000 3 C -0.035904 0.368364 0.000582 -0.007639 -0.000158 0.000003 4 C 0.003342 -0.041414 0.005201 -0.043964 -0.000034 0.000098 5 C 0.001019 0.004611 -0.039322 0.004830 0.000990 0.004478 6 C 0.004173 0.000629 0.367222 -0.000156 0.000002 -0.000132 7 C -0.000176 -0.007568 -0.000172 0.378799 -0.019907 0.003039 8 C 0.000002 0.000110 0.000001 -0.030610 0.376280 -0.029498 9 C 0.000000 0.000002 0.000155 0.002258 -0.048029 0.359784 10 C 0.000008 -0.000170 -0.009651 -0.000433 0.002147 -0.029186 11 O 0.000001 0.000273 0.000002 -0.029063 -0.026483 0.002464 12 H -0.005505 -0.000187 -0.005684 0.000000 0.000000 0.000000 13 H 0.610486 -0.005336 -0.000184 0.000000 0.000000 0.000000 14 H -0.005336 0.615217 0.000019 0.003629 0.000000 0.000000 15 H -0.000184 0.000019 0.622266 0.000003 0.000000 -0.000005 16 H 0.000000 0.003629 0.000003 0.610053 -0.001356 0.000030 17 H 0.000000 0.000000 0.000000 -0.001356 0.606506 -0.004655 18 H 0.000000 0.000000 -0.000005 0.000030 -0.004655 0.622232 19 H 0.000000 0.000001 -0.000014 -0.000113 0.003813 -0.029382 20 H 0.000000 0.000002 0.000407 -0.000042 0.000377 -0.005298 21 H 0.000000 0.000003 0.005358 -0.000004 -0.000175 -0.001567 19 20 21 1 C -0.000006 -0.000240 0.000166 2 C -0.000010 0.000048 0.000003 3 C -0.000039 -0.000140 -0.000134 4 C 0.001765 -0.003234 0.004345 5 C -0.002461 -0.032124 -0.034679 6 C 0.000262 -0.001574 -0.004849 7 C 0.000150 0.001043 0.000579 8 C -0.033782 -0.003555 0.004327 9 C 0.372333 -0.038354 -0.029270 10 C -0.033469 0.374773 0.372768 11 O -0.000992 -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 0.005358 16 H -0.000113 -0.000042 -0.000004 17 H 0.003813 0.000377 -0.000175 18 H -0.029382 -0.005298 -0.001567 19 H 0.599084 0.005683 -0.006126 20 H 0.005683 0.610979 -0.034280 21 H -0.006126 -0.034280 0.611504 Mulliken charges: 1 1 C -0.091110 2 C -0.104808 3 C -0.127844 4 C 0.098515 5 C 0.083246 6 C -0.147683 7 C 0.033448 8 C 0.109847 9 C -0.196859 10 C -0.252767 11 O -0.486429 12 H 0.098709 13 H 0.098840 14 H 0.098759 15 H 0.092989 16 H 0.113735 17 H 0.110681 18 H 0.107593 19 H 0.123305 20 H 0.125642 21 H 0.112189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007599 2 C -0.005968 3 C -0.029085 4 C 0.098515 5 C 0.083246 6 C -0.054694 7 C 0.147183 8 C 0.220528 9 C 0.034039 10 C -0.014935 11 O -0.486429 APT charges: 1 1 C 0.000243 2 C -0.065667 3 C 0.000162 4 C -0.090768 5 C 0.049749 6 C -0.057874 7 C 0.486604 8 C 0.390585 9 C 0.090064 10 C 0.148844 11 O -0.723098 12 H 0.015723 13 H 0.016500 14 H 0.022763 15 H 0.015862 16 H -0.057769 17 H -0.059121 18 H -0.048129 19 H -0.024546 20 H -0.066426 21 H -0.043702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015967 2 C -0.049167 3 C 0.022926 4 C -0.090768 5 C 0.049749 6 C -0.042012 7 C 0.428835 8 C 0.331464 9 C 0.017389 10 C 0.038716 11 O -0.723098 Electronic spatial extent (au): = 1585.6751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3832 Y= 1.6870 Z= 1.8615 Tot= 2.5412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5979 YY= -59.8154 ZZ= -66.6351 XY= -4.0382 XZ= -4.6525 YZ= -3.5037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0849 YY= 1.8674 ZZ= -4.9523 XY= -4.0382 XZ= -4.6525 YZ= -3.5037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3863 YYY= -1.3169 ZZZ= -0.8393 XYY= 6.2434 XXY= 6.2790 XXZ= 3.9608 XZZ= -7.5797 YZZ= 0.4517 YYZ= 4.1598 XYZ= 4.7075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1264.7153 YYYY= -589.9615 ZZZZ= -125.6461 XXXY= -10.0139 XXXZ= -29.1894 YYYX= -2.5440 YYYZ= -9.3098 ZZZX= 3.6658 ZZZY= 1.8071 XXYY= -323.8463 XXZZ= -264.1484 YYZZ= -127.4580 XXYZ= -11.5175 YYXZ= -9.5165 ZZXY= 0.4745 N-N= 5.820297650050D+02 E-N=-2.237606731121D+03 KE= 4.579235955238D+02 Exact polarizability: 160.491 -6.000 137.074 -8.830 -5.649 67.140 Approx polarizability: 190.321 -4.894 177.800 -10.215 -4.854 89.132 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 --- -2.6550 -0.0004 0.0005 0.0006 7.1066 12.6476 Low frequencies --- 102.1509 122.3255 223.4418 Diagonal vibrational polarizability: 11.0439845 6.1585330 8.4939470 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 -- 102.1423 122.3212 223.4414 Red. masses -- 3.0245 4.2546 2.7385 Frc consts -- 0.0186 0.0375 0.0806 IR Inten -- 1.7008 2.6375 3.3866 Dip. str. -- 66.4288 86.0182 60.4657 Rot. str. -- -15.6441 2.7937 29.9020 E-M angle -- 139.2651 82.3662 7.5843 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 -0.05 -0.14 3 6 0.03 0.00 0.13 0.03 0.00 -0.16 -0.05 -0.01 -0.05 4 6 0.01 -0.02 -0.01 0.01 -0.01 -0.21 -0.01 0.04 0.10 5 6 -0.01 -0.03 -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 -0.04 -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 0.03 0.12 -0.12 -0.21 -0.03 0.10 0.16 0.02 -0.02 12 1 0.00 -0.01 -0.03 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 -0.01 -0.11 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 0.00 -0.04 0.02 -0.02 0.04 17 1 -0.01 -0.16 0.00 0.10 0.05 0.34 -0.04 -0.15 -0.11 18 1 -0.04 -0.02 0.50 0.00 0.00 0.09 -0.05 -0.06 0.24 19 1 -0.40 0.18 0.19 -0.18 -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 -0.33 -0.01 -0.07 -0.49 4 5 6 A A A Frequencies -- 315.6204 365.3684 408.4762 Red. masses -- 3.5222 4.0598 2.8356 Frc consts -- 0.2067 0.3193 0.2788 IR Inten -- 2.9664 2.3906 1.9373 Dip. str. -- 37.4943 26.1022 18.9209 Rot. str. -- -18.7053 -7.9797 -7.1508 E-M angle -- 128.7253 106.9521 132.5644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.12 0.03 -0.10 -0.13 0.09 0.01 -0.05 2 6 0.06 0.07 -0.07 -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 0.18 0.06 0.05 -0.02 -0.08 6 6 -0.05 -0.01 0.13 0.14 0.05 0.07 0.10 0.01 0.13 7 6 -0.04 -0.10 -0.07 0.06 -0.03 -0.16 -0.05 0.09 0.01 8 6 0.00 0.04 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 -0.21 -0.12 -0.16 0.04 0.03 -0.02 -0.17 14 1 0.23 -0.02 0.19 -0.21 0.12 0.26 0.12 0.03 0.29 15 1 -0.14 0.00 0.16 0.29 0.04 0.11 0.11 0.02 0.30 16 1 -0.12 -0.18 -0.18 0.23 -0.09 -0.21 -0.08 0.20 0.15 17 1 0.02 0.10 0.12 0.07 -0.12 0.16 -0.10 0.02 -0.12 18 1 0.06 0.05 -0.16 -0.03 -0.14 -0.13 -0.03 0.05 0.34 19 1 0.09 -0.16 -0.04 0.16 -0.22 0.04 -0.37 0.33 -0.01 20 1 0.01 0.31 -0.16 -0.05 0.14 0.04 0.01 -0.31 0.03 21 1 0.15 -0.13 -0.35 -0.19 0.09 -0.02 -0.04 0.01 0.19 7 8 9 A A A Frequencies -- 430.7710 471.3756 494.2159 Red. masses -- 3.5861 4.5373 4.1133 Frc consts -- 0.3921 0.5940 0.5919 IR Inten -- 6.2014 3.8927 4.9937 Dip. str. -- 57.4315 32.9451 40.3098 Rot. str. -- 0.5106 9.7502 -7.4951 E-M angle -- 86.4410 34.7986 125.4075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.20 0.02 0.04 -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 0.05 -0.04 0.05 0.02 0.07 -0.13 0.11 -0.05 -0.10 4 6 0.08 0.02 -0.01 0.00 0.05 0.21 0.10 -0.01 -0.04 5 6 -0.02 0.01 -0.08 0.12 0.03 0.15 -0.06 0.03 0.23 6 6 0.02 -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 0.06 -0.07 8 6 0.00 0.03 0.15 -0.22 -0.07 -0.01 0.06 0.06 -0.06 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 0.05 0.24 0.01 -0.09 0.06 -0.04 -0.03 -0.06 0.04 12 1 0.01 -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 -0.01 0.21 -0.04 0.23 14 1 0.00 -0.02 0.14 0.02 0.04 -0.45 0.02 -0.06 -0.25 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 -0.05 -0.06 0.04 0.16 0.06 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 -0.03 0.10 19 1 0.02 -0.35 -0.11 -0.04 -0.18 -0.01 -0.25 0.23 -0.06 20 1 -0.26 -0.42 0.03 -0.10 -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 -0.07 10 11 12 A A A Frequencies -- 569.4943 602.1181 673.3942 Red. masses -- 4.2836 3.4887 2.8701 Frc consts -- 0.8185 0.7452 0.7668 IR Inten -- 5.7222 9.9458 5.0362 Dip. str. -- 40.0848 65.8968 29.8361 Rot. str. -- 14.8542 24.9701 -18.5311 E-M angle -- 25.4604 28.8530 124.9751 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 -0.10 -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 -0.14 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 -0.05 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 0.05 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 -0.13 -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 0.22 -0.15 -0.11 -0.07 18 1 -0.11 -0.06 -0.02 0.10 -0.02 0.33 -0.03 0.04 -0.26 19 1 0.04 0.12 -0.01 -0.34 0.17 -0.06 0.37 -0.14 0.10 20 1 -0.03 -0.01 0.08 -0.06 -0.27 -0.06 0.17 0.43 0.03 21 1 -0.07 0.22 0.17 0.07 -0.08 0.10 -0.04 -0.15 -0.32 13 14 15 A A A Frequencies -- 740.8583 750.0707 765.7705 Red. masses -- 4.3154 4.6075 1.5341 Frc consts -- 1.3955 1.5273 0.5300 IR Inten -- 1.6689 6.2471 61.4237 Dip. str. -- 8.9868 33.2266 319.9960 Rot. str. -- 3.4688 3.6871 52.3899 E-M angle -- 57.1706 83.1211 66.4950 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 0.15 -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 0.00 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 0.03 -0.06 -0.09 -0.08 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 0.06 -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 0.22 0.25 -0.18 0.16 -0.37 -0.05 -0.04 -0.39 15 1 -0.22 -0.20 -0.33 -0.07 -0.12 0.07 -0.06 -0.03 -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 0.21 -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 -0.05 -0.02 0.03 0.03 0.04 16 17 18 A A A Frequencies -- 801.0161 807.8969 884.5668 Red. masses -- 2.7503 2.6598 1.7324 Frc consts -- 1.0397 1.0229 0.7987 IR Inten -- 11.3756 18.8046 18.7758 Dip. str. -- 56.6554 92.8571 84.6790 Rot. str. -- -34.1073 -28.9692 3.5629 E-M angle -- 171.0005 128.7675 86.2085 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 -0.02 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 0.00 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 0.00 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 0.27 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 -0.05 -0.04 0.07 0.19 -0.09 -0.02 -0.49 15 1 -0.01 0.01 -0.38 0.06 0.04 -0.20 0.04 0.01 0.55 16 1 -0.08 -0.03 0.18 0.16 -0.33 -0.19 0.23 -0.17 -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 0.24 0.10 0.25 -0.03 0.02 -0.02 19 1 -0.06 0.08 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 -0.03 0.08 0.11 0.18 0.09 -0.10 -0.12 19 20 21 A A A Frequencies -- 893.9793 913.8982 944.1252 Red. masses -- 2.2605 2.3807 3.1509 Frc consts -- 1.0644 1.1715 1.6548 IR Inten -- 14.5575 20.3045 11.6264 Dip. str. -- 64.9632 88.6341 49.1272 Rot. str. -- -10.2694 46.6307 -46.4172 E-M angle -- 100.9052 38.1920 150.3494 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 0.03 3 6 0.03 0.00 0.07 0.02 -0.05 0.05 0.01 0.13 -0.03 4 6 -0.04 -0.02 -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 -0.08 -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 -0.03 -0.04 -0.13 12 1 0.02 0.00 0.24 -0.01 0.09 0.15 -0.09 -0.08 -0.08 13 1 0.05 -0.03 -0.27 0.02 0.07 -0.17 0.02 -0.11 -0.26 14 1 -0.05 -0.03 -0.39 0.03 -0.08 -0.23 -0.07 0.15 0.14 15 1 0.14 0.10 0.41 -0.03 -0.04 0.25 0.16 0.14 0.27 16 1 -0.31 0.19 0.19 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 0.13 -0.12 0.22 0.03 -0.01 0.06 -0.17 0.27 -0.35 19 1 -0.11 -0.02 0.03 -0.29 -0.21 -0.05 0.17 -0.13 0.00 20 1 -0.18 0.01 -0.04 -0.13 -0.33 0.00 0.16 0.08 -0.01 21 1 -0.24 -0.05 -0.09 0.20 0.37 0.42 0.28 -0.22 -0.11 22 23 24 A A A Frequencies -- 958.7346 995.2966 1018.3218 Red. masses -- 1.4276 1.2731 2.6211 Frc consts -- 0.7731 0.7430 1.6014 IR Inten -- 0.4071 0.0419 9.6682 Dip. str. -- 1.6942 0.1680 37.8765 Rot. str. -- 0.4525 0.1514 6.3013 E-M angle -- 76.9656 28.7053 68.2402 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 -0.04 -0.01 -0.08 0.01 4 6 -0.01 0.00 -0.04 0.00 0.00 -0.01 0.03 0.03 -0.02 5 6 0.00 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 -0.16 -0.09 -0.08 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.07 -0.09 12 1 0.04 0.01 0.37 0.09 0.05 0.62 0.08 0.04 -0.06 13 1 0.06 0.01 0.38 -0.08 -0.04 -0.57 -0.03 -0.03 0.04 14 1 -0.10 -0.02 -0.62 0.05 0.02 0.32 -0.05 -0.08 -0.04 15 1 -0.05 -0.02 -0.49 -0.05 -0.03 -0.38 -0.07 -0.01 0.08 16 1 -0.01 0.00 0.06 0.02 -0.01 -0.01 0.32 -0.25 -0.21 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 0.01 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 -0.07 -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 -- 1052.4581 1070.4622 1088.0827 Red. masses -- 2.0266 2.2634 1.4407 Frc consts -- 1.3226 1.5281 1.0049 IR Inten -- 1.8448 4.6844 5.1880 Dip. str. -- 6.9928 17.4577 19.0215 Rot. str. -- -5.3202 -6.6909 -6.1615 E-M angle -- 111.2955 116.9237 122.7554 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 0.03 0.00 -0.01 0.04 -0.01 -0.01 -0.03 -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 0.03 0.01 -0.06 0.05 0.04 0.03 10 6 -0.01 0.00 -0.14 -0.04 -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 0.14 0.01 -0.06 -0.04 -0.25 0.19 0.22 17 1 -0.13 0.00 -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 0.25 -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 -0.03 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 -- 1131.9929 1139.4651 1195.2243 Red. masses -- 1.4093 1.7146 1.1067 Frc consts -- 1.0640 1.3116 0.9315 IR Inten -- 1.6310 3.9081 0.2193 Dip. str. -- 5.7481 13.6827 0.7319 Rot. str. -- 3.3944 2.3037 0.6926 E-M angle -- 71.6461 68.4321 58.7588 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 -0.01 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 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.07 -0.01 -0.19 0.44 0.00 -0.25 0.58 -0.01 13 1 0.00 0.04 0.00 0.33 0.43 -0.09 -0.37 -0.48 0.09 14 1 -0.15 -0.01 0.03 -0.33 -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 -0.15 -0.09 -0.01 0.00 0.01 17 1 -0.18 -0.26 -0.33 0.12 0.10 0.19 0.00 0.01 0.01 18 1 0.13 0.17 0.03 -0.04 0.01 -0.04 0.00 0.00 0.00 19 1 -0.09 -0.02 -0.04 0.07 0.07 0.00 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 0.14 -0.08 -0.04 -0.09 -0.05 -0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1209.1885 1216.6896 1229.6147 Red. masses -- 1.4214 2.0387 1.7022 Frc consts -- 1.2245 1.7782 1.5163 IR Inten -- 8.7563 0.9374 0.3130 Dip. str. -- 28.8891 3.0738 1.0154 Rot. str. -- 4.2609 1.3352 -3.4465 E-M angle -- 82.8601 82.7335 121.8545 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 0.13 -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 0.07 0.01 -0.04 0.08 -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 0.10 -0.16 0.01 -0.20 0.28 0.01 -0.09 0.14 0.00 13 1 -0.15 -0.14 0.03 0.13 0.10 -0.03 -0.16 -0.15 0.03 14 1 0.12 -0.02 -0.01 -0.23 0.09 0.03 -0.25 0.08 0.02 15 1 -0.29 0.01 0.07 -0.07 0.00 0.02 -0.38 -0.01 0.03 16 1 -0.07 0.01 0.08 0.20 0.15 0.13 -0.18 -0.11 -0.03 17 1 -0.09 0.19 0.04 -0.12 -0.19 -0.20 0.07 0.16 0.16 18 1 -0.06 -0.11 0.02 -0.08 -0.13 0.03 0.19 0.30 -0.02 19 1 0.20 0.44 -0.05 0.19 0.43 -0.04 -0.24 -0.32 0.00 20 1 0.61 -0.12 0.08 0.08 -0.01 0.02 -0.26 0.12 0.00 21 1 -0.28 0.04 -0.04 -0.50 0.13 -0.05 -0.40 0.07 -0.07 34 35 36 A A A Frequencies -- 1253.9958 1289.2639 1306.5611 Red. masses -- 1.5289 1.3222 1.4786 Frc consts -- 1.4165 1.2949 1.4872 IR Inten -- 3.9024 3.5992 9.2209 Dip. str. -- 12.4150 11.1370 28.1547 Rot. str. -- 3.7054 8.6281 18.6821 E-M angle -- 72.6484 56.5508 10.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 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 -0.01 0.04 0.00 4 6 0.13 0.02 -0.03 -0.04 0.01 0.02 0.03 -0.13 0.00 5 6 0.01 -0.06 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 0.02 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 0.12 -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 0.17 0.38 -0.07 -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 0.23 0.26 0.04 19 1 0.17 0.19 0.05 -0.04 -0.05 0.02 -0.11 -0.06 -0.03 20 1 -0.20 -0.05 -0.06 -0.04 -0.01 0.00 0.36 -0.05 0.08 21 1 0.47 -0.03 0.10 0.04 0.02 0.02 -0.11 0.05 0.00 37 38 39 A A A Frequencies -- 1343.1474 1361.9413 1375.2698 Red. masses -- 2.6365 1.8083 1.3864 Frc consts -- 2.8024 1.9762 1.5450 IR Inten -- 2.7792 4.0500 2.4626 Dip. str. -- 8.2547 11.8631 7.1437 Rot. str. -- 9.2122 6.2679 -5.4939 E-M angle -- 58.9218 75.3371 117.0325 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 0.13 -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 0.04 -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 -0.03 15 1 -0.15 0.01 0.04 0.04 -0.01 0.00 -0.21 0.04 0.03 16 1 -0.03 -0.03 0.00 0.20 0.04 0.09 -0.39 0.03 -0.07 17 1 0.11 -0.17 0.06 0.06 -0.16 0.10 -0.16 0.49 -0.04 18 1 0.12 0.07 0.05 -0.26 -0.41 0.01 0.20 0.26 0.01 19 1 -0.39 -0.40 -0.06 -0.42 -0.46 -0.04 -0.07 -0.07 0.00 20 1 0.60 -0.04 0.13 0.42 0.02 0.07 0.28 0.03 0.05 21 1 -0.09 0.02 0.00 0.00 -0.09 -0.06 0.38 -0.03 0.08 40 41 42 A A A Frequencies -- 1407.0468 1454.4015 1483.9655 Red. masses -- 1.5480 2.4955 1.1176 Frc consts -- 1.8057 3.1101 1.4501 IR Inten -- 14.6388 24.3789 6.4477 Dip. str. -- 41.5054 66.8710 17.3335 Rot. str. -- -19.0672 19.6339 10.5856 E-M angle -- 113.9556 0.4017 24.8404 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 0.20 -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 0.10 0.00 0.04 -0.04 0.01 -0.03 0.02 -0.04 10 6 0.10 -0.04 0.01 0.02 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 0.00 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 -0.08 -0.04 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 -0.25 -0.07 -0.10 -0.20 -0.05 0.07 -0.12 0.50 19 1 -0.14 -0.17 -0.01 -0.07 0.10 0.01 0.41 -0.29 -0.01 20 1 -0.19 0.03 -0.04 -0.03 -0.19 0.03 0.08 0.46 -0.09 21 1 -0.51 0.03 -0.09 0.03 -0.06 -0.14 -0.06 0.20 0.43 43 44 45 A A A Frequencies -- 1491.3827 1505.6569 1535.3363 Red. masses -- 1.0996 2.7412 2.5168 Frc consts -- 1.4409 3.6614 3.4955 IR Inten -- 4.2426 7.2388 13.9136 Dip. str. -- 11.3489 19.1800 36.1529 Rot. str. -- 2.8802 -24.2268 3.8625 E-M angle -- 52.4475 127.6651 74.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 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 -0.09 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 0.03 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 10 6 0.00 0.06 0.03 -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 0.00 0.01 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 0.05 14 1 0.02 0.00 0.00 -0.02 -0.11 0.01 -0.55 0.06 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 0.48 0.00 -0.10 0.14 -0.04 -0.03 -0.06 19 1 0.38 -0.30 0.00 0.10 -0.06 0.01 -0.05 0.02 0.00 20 1 -0.07 -0.49 0.10 0.03 0.05 0.00 0.00 -0.12 0.02 21 1 0.04 -0.20 -0.47 0.17 -0.02 0.05 0.13 -0.11 -0.12 46 47 48 A A A Frequencies -- 1632.0359 1660.9291 3020.8977 Red. masses -- 6.1301 5.9386 1.0691 Frc consts -- 9.6201 9.6524 5.7482 IR Inten -- 1.0443 3.5904 35.0774 Dip. str. -- 2.5528 8.6238 46.3233 Rot. str. -- -0.9947 1.1164 0.6319 E-M angle -- 114.7948 86.4335 89.4560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.34 -0.02 0.18 -0.11 -0.02 0.00 0.00 0.00 2 6 -0.12 -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 0.06 -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 0.01 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 0.12 -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 -- 3057.3371 3086.8433 3104.5065 Red. masses -- 1.0614 1.0934 1.1038 Frc consts -- 5.8453 6.1383 6.2681 IR Inten -- 34.5486 46.1652 16.2075 Dip. str. -- 45.0811 59.6633 20.8271 Rot. str. -- -17.4341 29.5717 10.9112 E-M angle -- 111.8162 73.3588 80.3677 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 0.02 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 0.00 0.00 0.04 -0.03 17 1 0.05 0.01 -0.03 -0.06 -0.01 0.03 -0.26 -0.06 0.16 18 1 -0.49 0.36 0.18 0.19 -0.14 -0.06 0.52 -0.38 -0.18 19 1 0.04 -0.01 -0.74 0.00 0.00 0.03 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 0.40 0.03 0.12 -0.06 52 53 54 A A A Frequencies -- 3120.3274 3131.0474 3173.1132 Red. masses -- 1.0878 1.0929 1.0867 Frc consts -- 6.2404 6.3128 6.4466 IR Inten -- 28.6782 89.7844 14.5188 Dip. str. -- 36.6656 114.3981 18.2537 Rot. str. -- 2.4366 -11.0279 0.0574 E-M angle -- 86.5351 96.7066 89.8740 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 -0.05 0.04 0.00 0.00 0.00 8 6 0.05 0.01 -0.03 -0.05 -0.01 0.03 0.00 0.00 0.00 9 6 0.01 -0.01 -0.02 -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 0.55 -0.47 0.05 0.52 -0.44 0.00 0.01 0.00 17 1 -0.53 -0.13 0.32 0.59 0.14 -0.34 0.00 0.00 0.00 18 1 -0.17 0.12 0.06 0.14 -0.10 -0.05 0.00 0.00 0.00 19 1 0.00 0.00 0.13 0.00 0.00 -0.09 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 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 55 56 57 A A A Frequencies -- 3177.7960 3190.6822 3205.6180 Red. masses -- 1.0891 1.0924 1.0978 Frc consts -- 6.4800 6.5526 6.6465 IR Inten -- 3.0632 38.4508 34.5091 Dip. str. -- 3.8455 48.0761 42.9467 Rot. str. -- 0.5763 -0.9760 -2.7552 E-M angle -- 67.9273 90.8679 101.0647 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 0.60 0.25 -0.11 0.53 0.23 -0.09 13 1 0.25 -0.20 -0.02 -0.41 0.31 0.03 0.58 -0.45 -0.05 14 1 0.10 0.78 -0.07 0.05 0.35 -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 -- 795.199231830.261322473.40871 X 0.99963 -0.02592 -0.00851 Y 0.02577 0.99952 -0.01714 Z 0.00895 0.01691 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) 0.10892 0.04732 0.03502 Rotational constants (GHZ): 2.26955 0.98606 0.72966 Zero-point vibrational energy 460296.4 (Joules/Mol) 110.01349 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.96 175.99 321.48 454.11 525.68 (Kelvin) 587.71 619.78 678.20 711.07 819.37 866.31 968.86 1065.93 1079.18 1101.77 1152.48 1162.38 1272.69 1286.24 1314.89 1358.38 1379.40 1432.01 1465.14 1514.25 1540.15 1565.51 1628.68 1639.43 1719.66 1739.75 1750.54 1769.14 1804.22 1854.96 1879.85 1932.49 1959.53 1978.70 2024.42 2092.56 2135.09 2145.76 2166.30 2209.00 2348.13 2389.70 4346.39 4398.82 4441.27 4466.69 4489.45 4504.87 4565.40 4572.13 4590.67 4612.16 Zero-point correction= 0.175318 (Hartree/Particle) Thermal correction to Energy= 0.183411 Thermal correction to Enthalpy= 0.184355 Thermal correction to Gibbs Free Energy= 0.142283 Sum of electronic and zero-point Energies= -462.134650 Sum of electronic and thermal Energies= -462.126556 Sum of electronic and thermal Enthalpies= -462.125612 Sum of electronic and thermal Free Energies= -462.167684 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.092 33.493 88.548 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.848 Rotational 0.889 2.981 29.666 Vibrational 113.315 27.532 18.035 Vibration 1 0.604 1.947 3.413 Vibration 2 0.610 1.930 3.063 Vibration 3 0.649 1.805 1.931 Vibration 4 0.703 1.644 1.333 Vibration 5 0.739 1.544 1.099 Vibration 6 0.773 1.452 0.932 Vibration 7 0.792 1.403 0.856 Vibration 8 0.828 1.314 0.734 Vibration 9 0.850 1.263 0.673 Vibration 10 0.926 1.097 0.505 Vibration 11 0.960 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.358526D-65 -65.445479 -150.693785 Total V=0 0.156629D+16 15.194872 34.987485 Vib (Bot) 0.760714D-79 -79.118779 -182.177721 Vib (Bot) 1 0.200839D+01 0.302849 0.697335 Vib (Bot) 2 0.166976D+01 0.222653 0.512678 Vib (Bot) 3 0.883975D+00 -0.053560 -0.123327 Vib (Bot) 4 0.597148D+00 -0.223918 -0.515591 Vib (Bot) 5 0.499858D+00 -0.301153 -0.693432 Vib (Bot) 6 0.433621D+00 -0.362890 -0.835585 Vib (Bot) 7 0.404238D+00 -0.393363 -0.905752 Vib (Bot) 8 0.357419D+00 -0.446822 -1.028846 Vib (Bot) 9 0.334257D+00 -0.475920 -1.095846 Vib (Bot) 10 0.270384D+00 -0.568019 -1.307911 Vib (Bot) 11 0.247450D+00 -0.606512 -1.396545 Vib (V=0) 0.332332D+02 1.521572 3.503549 Vib (V=0) 1 0.256970D+01 0.409882 0.943787 Vib (V=0) 2 0.224301D+01 0.350831 0.807819 Vib (V=0) 3 0.151558D+01 0.180580 0.415801 Vib (V=0) 4 0.127884D+01 0.106815 0.245950 Vib (V=0) 5 0.120701D+01 0.081710 0.188143 Vib (V=0) 6 0.116184D+01 0.065145 0.150001 Vib (V=0) 7 0.114297D+01 0.058034 0.133629 Vib (V=0) 8 0.111461D+01 0.047124 0.108507 Vib (V=0) 9 0.110144D+01 0.041960 0.096616 Vib (V=0) 10 0.106843D+01 0.028744 0.066186 Vib (V=0) 11 0.105788D+01 0.024437 0.056268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693922D+08 7.841311 18.055286 Rotational 0.679186D+06 5.831989 13.428651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012392 -0.000014058 -0.000001040 2 6 0.000004414 0.000008029 -0.000002949 3 6 -0.000012516 -0.000001551 0.000003145 4 6 -0.000021791 -0.000009838 0.000004143 5 6 0.000025804 0.000010472 -0.000001420 6 6 -0.000017325 -0.000005122 0.000000290 7 6 0.000031013 0.000005576 -0.000031111 8 6 0.000030070 -0.000015131 0.000038030 9 6 -0.000003092 -0.000017584 -0.000006502 10 6 -0.000004083 0.000016397 -0.000003062 11 8 -0.000022974 0.000020112 -0.000013052 12 1 0.000001872 -0.000004268 -0.000002220 13 1 -0.000002572 -0.000006719 -0.000002583 14 1 0.000000861 -0.000001643 -0.000001957 15 1 0.000002061 -0.000003063 -0.000001209 16 1 -0.000015007 -0.000000936 0.000007175 17 1 -0.000010088 0.000007084 0.000000412 18 1 -0.000001136 0.000005928 0.000004295 19 1 -0.000000769 0.000010016 0.000005597 20 1 0.000000303 -0.000002647 0.000002905 21 1 0.000002565 -0.000001055 0.000001110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038030 RMS 0.000012185 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025928 RMS 0.000004718 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 --- 0.00199 0.00602 0.00977 0.01692 0.01744 Eigenvalues --- 0.01895 0.02017 0.02222 0.02295 0.02509 Eigenvalues --- 0.02700 0.02788 0.02981 0.03355 0.03812 Eigenvalues --- 0.04182 0.04957 0.06610 0.07276 0.08177 Eigenvalues --- 0.09327 0.09623 0.10415 0.11137 0.11906 Eigenvalues --- 0.12336 0.12472 0.12814 0.14049 0.18778 Eigenvalues --- 0.18953 0.19242 0.19453 0.19811 0.20691 Eigenvalues --- 0.24030 0.25378 0.26327 0.27242 0.29872 Eigenvalues --- 0.30776 0.31447 0.32691 0.33488 0.33803 Eigenvalues --- 0.34066 0.34576 0.34807 0.35592 0.35788 Eigenvalues --- 0.35894 0.36119 0.39104 0.41767 0.46133 Eigenvalues --- 0.46944 0.50516 Angle between quadratic step and forces= 61.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017442 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 0.00001 0.00000 0.00003 0.00003 2.63910 R2 2.63904 -0.00001 0.00000 -0.00004 -0.00004 2.63900 R3 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R4 2.63624 0.00000 0.00000 -0.00003 -0.00003 2.63621 R5 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R6 2.64331 0.00000 0.00000 0.00002 0.00002 2.64333 R7 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R8 2.66123 -0.00001 0.00000 -0.00003 -0.00003 2.66119 R9 2.81982 0.00001 0.00000 0.00007 0.00007 2.81988 R10 2.64305 0.00001 0.00000 0.00005 0.00005 2.64310 R11 2.86387 -0.00001 0.00000 -0.00004 -0.00004 2.86383 R12 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R13 2.78241 0.00000 0.00000 -0.00002 -0.00002 2.78240 R14 2.74612 0.00000 0.00000 -0.00013 -0.00013 2.74600 R15 2.06077 0.00000 0.00000 0.00002 0.00002 2.06080 R16 2.88063 0.00001 0.00000 0.00002 0.00002 2.88065 R17 2.72253 0.00003 0.00000 0.00020 0.00020 2.72273 R18 2.06054 -0.00001 0.00000 -0.00003 -0.00003 2.06050 R19 2.90774 -0.00001 0.00000 -0.00003 -0.00003 2.90771 R20 2.06793 0.00000 0.00000 -0.00001 -0.00001 2.06792 R21 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06959 R22 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R23 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 A1 2.09519 0.00000 0.00000 0.00002 0.00002 2.09521 A2 2.09672 0.00000 0.00000 -0.00002 -0.00002 2.09671 A3 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A4 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08552 A5 2.10053 0.00000 0.00000 -0.00003 -0.00003 2.10050 A6 2.09714 0.00000 0.00000 0.00003 0.00003 2.09717 A7 2.10535 0.00000 0.00000 -0.00001 -0.00001 2.10534 A8 2.09655 0.00001 0.00000 0.00005 0.00005 2.09660 A9 2.08128 0.00000 0.00000 -0.00003 -0.00003 2.08125 A10 2.09608 0.00000 0.00000 0.00003 0.00003 2.09611 A11 2.09937 0.00000 0.00000 -0.00002 -0.00002 2.09936 A12 2.08770 -0.00001 0.00000 -0.00001 -0.00001 2.08769 A13 2.07261 0.00000 0.00000 -0.00002 -0.00002 2.07260 A14 2.09033 0.00001 0.00000 0.00006 0.00006 2.09038 A15 2.11945 0.00000 0.00000 -0.00004 -0.00004 2.11941 A16 2.11154 0.00000 0.00000 -0.00001 -0.00001 2.11153 A17 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A18 2.08171 0.00000 0.00000 0.00001 0.00001 2.08171 A19 2.08245 0.00000 0.00000 0.00005 0.00005 2.08250 A20 2.03101 0.00000 0.00000 0.00013 0.00013 2.03114 A21 2.02750 -0.00001 0.00000 -0.00021 -0.00021 2.02729 A22 2.08546 0.00001 0.00000 0.00004 0.00004 2.08550 A23 1.97987 0.00000 0.00000 0.00009 0.00009 1.97996 A24 2.07338 0.00000 0.00000 -0.00003 -0.00003 2.07335 A25 2.06492 0.00000 0.00000 0.00000 0.00000 2.06491 A26 2.02217 0.00000 0.00000 -0.00013 -0.00013 2.02204 A27 2.04407 0.00001 0.00000 0.00014 0.00014 2.04421 A28 1.98802 0.00000 0.00000 -0.00004 -0.00004 1.98798 A29 1.94764 0.00000 0.00000 0.00003 0.00003 1.94767 A30 1.92277 0.00000 0.00000 0.00000 0.00000 1.92278 A31 1.88128 0.00000 0.00000 -0.00011 -0.00011 1.88117 A32 1.91827 0.00000 0.00000 0.00001 0.00001 1.91827 A33 1.91758 0.00000 0.00000 0.00001 0.00001 1.91760 A34 1.87453 0.00000 0.00000 0.00005 0.00005 1.87458 A35 1.97153 0.00000 0.00000 0.00007 0.00007 1.97160 A36 1.89219 0.00000 0.00000 -0.00001 -0.00001 1.89218 A37 1.92137 0.00000 0.00000 -0.00002 -0.00002 1.92135 A38 1.89845 0.00000 0.00000 0.00003 0.00003 1.89849 A39 1.92257 0.00000 0.00000 -0.00002 -0.00002 1.92254 A40 1.85355 0.00000 0.00000 -0.00005 -0.00005 1.85350 D1 0.00609 0.00000 0.00000 -0.00003 -0.00003 0.00606 D2 -3.13708 0.00000 0.00000 0.00001 0.00001 -3.13707 D3 -3.13768 0.00000 0.00000 -0.00003 -0.00003 -3.13771 D4 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D5 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D6 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D7 3.13991 0.00000 0.00000 -0.00001 -0.00001 3.13991 D8 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D9 0.00084 0.00000 0.00000 0.00004 0.00004 0.00089 D10 3.14044 0.00000 0.00000 0.00002 0.00002 3.14046 D11 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D12 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D13 -0.01006 0.00000 0.00000 -0.00001 -0.00001 -0.01007 D14 3.12239 0.00000 0.00000 0.00010 0.00010 3.12249 D15 3.13351 0.00000 0.00000 0.00001 0.00001 3.13352 D16 -0.01722 0.00000 0.00000 0.00012 0.00012 -0.01710 D17 0.01214 0.00000 0.00000 -0.00003 -0.00003 0.01211 D18 -3.08724 0.00000 0.00000 0.00009 0.00009 -3.08716 D19 -3.12037 0.00000 0.00000 -0.00014 -0.00014 -3.12051 D20 0.06343 0.00000 0.00000 -0.00002 -0.00002 0.06341 D21 -2.86511 -0.00001 0.00000 -0.00040 -0.00040 -2.86552 D22 -1.68512 0.00001 0.00000 -0.00020 -0.00020 -1.68532 D23 0.71609 0.00000 0.00000 -0.00014 -0.00014 0.71595 D24 0.26738 -0.00001 0.00000 -0.00029 -0.00029 0.26709 D25 1.44737 0.00001 0.00000 -0.00009 -0.00009 1.44728 D26 -2.43460 0.00000 0.00000 -0.00003 -0.00003 -2.43463 D27 -0.00526 0.00000 0.00000 0.00004 0.00004 -0.00522 D28 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D29 3.09339 0.00000 0.00000 -0.00008 -0.00008 3.09331 D30 -0.04378 0.00000 0.00000 -0.00009 -0.00009 -0.04387 D31 -0.63117 0.00000 0.00000 0.00024 0.00024 -0.63092 D32 1.47415 0.00000 0.00000 0.00032 0.00032 1.47447 D33 -2.78836 0.00000 0.00000 0.00024 0.00024 -2.78812 D34 2.55380 0.00000 0.00000 0.00036 0.00036 2.55416 D35 -1.62407 0.00000 0.00000 0.00044 0.00044 -1.62363 D36 0.39661 0.00000 0.00000 0.00036 0.00036 0.39696 D37 0.00061 0.00001 0.00000 0.00037 0.00037 0.00098 D38 -2.66075 0.00000 0.00000 0.00010 0.00010 -2.66065 D39 2.68792 0.00000 0.00000 0.00003 0.00003 2.68795 D40 0.02656 -0.00001 0.00000 -0.00024 -0.00024 0.02632 D41 -0.55145 0.00000 0.00000 -0.00014 -0.00014 -0.55159 D42 -2.68733 0.00000 0.00000 -0.00018 -0.00018 -2.68751 D43 1.55553 0.00000 0.00000 -0.00018 -0.00018 1.55536 D44 -1.74243 0.00001 0.00000 0.00003 0.00003 -1.74240 D45 2.40488 0.00001 0.00000 -0.00001 -0.00001 2.40487 D46 0.36456 0.00001 0.00000 -0.00001 -0.00001 0.36455 D47 2.11558 0.00000 0.00000 0.00009 0.00009 2.11566 D48 -0.02030 0.00000 0.00000 0.00005 0.00005 -0.02025 D49 -2.06062 0.00000 0.00000 0.00005 0.00005 -2.06057 D50 0.84719 0.00000 0.00000 -0.00015 -0.00015 0.84704 D51 -1.25455 0.00000 0.00000 -0.00021 -0.00021 -1.25476 D52 3.00373 0.00000 0.00000 -0.00015 -0.00015 3.00358 D53 2.98566 0.00000 0.00000 -0.00012 -0.00012 2.98554 D54 0.88391 0.00000 0.00000 -0.00017 -0.00017 0.88374 D55 -1.14099 0.00000 0.00000 -0.00011 -0.00011 -1.14111 D56 -1.23844 0.00000 0.00000 -0.00004 -0.00004 -1.23849 D57 2.94300 0.00000 0.00000 -0.00010 -0.00010 2.94290 D58 0.91809 0.00000 0.00000 -0.00004 -0.00004 0.91805 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.608886D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -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) 1.4922 -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) 1.4532 -DE/DX = 0.0 ! ! R15 R(7,16) 1.0905 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5244 -DE/DX = 0.0 ! ! R17 R(8,11) 1.4407 -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) 120.0458 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1335 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.8206 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4917 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.3512 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6278 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1236 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2485 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0964 -DE/DX = 0.0 ! ! A11 A(3,4,7) 120.2853 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.6162 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.7521 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.767 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.4354 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9824 -DE/DX = 0.0 ! ! A17 A(1,6,15) 119.7442 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2729 -DE/DX = 0.0 ! ! A19 A(4,7,8) 119.3158 -DE/DX = 0.0 ! ! A20 A(4,7,11) 116.3685 -DE/DX = 0.0 ! ! A21 A(4,7,16) 116.1671 -DE/DX = 0.0 ! ! A22 A(8,7,16) 119.488 -DE/DX = 0.0 ! ! A23 A(11,7,16) 113.4381 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7961 -DE/DX = 0.0 ! ! A25 A(7,8,17) 118.311 -DE/DX = 0.0 ! ! A26 A(9,8,11) 115.8616 -DE/DX = 0.0 ! ! A27 A(9,8,17) 117.1167 -DE/DX = 0.0 ! ! A28 A(11,8,17) 113.905 -DE/DX = 0.0 ! ! A29 A(8,9,10) 111.5916 -DE/DX = 0.0 ! ! A30 A(8,9,18) 110.1668 -DE/DX = 0.0 ! ! A31 A(8,9,19) 107.7892 -DE/DX = 0.0 ! ! A32 A(10,9,18) 109.9086 -DE/DX = 0.0 ! ! A33 A(10,9,19) 109.8695 -DE/DX = 0.0 ! ! A34 A(18,9,19) 107.4028 -DE/DX = 0.0 ! ! A35 A(5,10,9) 112.9603 -DE/DX = 0.0 ! ! A36 A(5,10,20) 108.4146 -DE/DX = 0.0 ! ! A37 A(5,10,21) 110.0864 -DE/DX = 0.0 ! ! A38 A(9,10,20) 108.7733 -DE/DX = 0.0 ! ! A39 A(9,10,21) 110.1551 -DE/DX = 0.0 ! ! A40 A(20,10,21) 106.2007 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.349 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7415 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7759 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2208 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.5247 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 179.9037 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) -0.3508 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0484 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9342 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -179.8613 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) 0.0245 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.5761 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 178.9 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.5371 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -0.9868 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6953 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.8861 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -178.7843 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.6343 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) -164.159 -DE/DX = 0.0 ! ! D22 D(3,4,7,11) -96.5503 -DE/DX = 0.0 ! ! D23 D(3,4,7,16) 41.0292 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) 15.3197 -DE/DX = 0.0 ! ! D25 D(5,4,7,11) 82.9283 -DE/DX = 0.0 ! ! D26 D(5,4,7,16) -139.4922 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.3014 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.952 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 177.2379 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -2.5087 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) -36.1631 -DE/DX = 0.0 ! ! D32 D(4,5,10,20) 84.4626 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -159.7614 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) 146.3221 -DE/DX = 0.0 ! ! D35 D(6,5,10,20) -93.0521 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 22.7238 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 0.035 -DE/DX = 0.0 ! ! D38 D(4,7,8,17) -152.4499 -DE/DX = 0.0 ! ! D39 D(16,7,8,9) 154.0065 -DE/DX = 0.0 ! ! D40 D(16,7,8,17) 1.5216 -DE/DX = 0.0 ! ! D41 D(7,8,9,10) -31.5959 -DE/DX = 0.0 ! ! D42 D(7,8,9,18) -153.9728 -DE/DX = 0.0 ! ! D43 D(7,8,9,19) 89.1255 -DE/DX = 0.0 ! ! D44 D(11,8,9,10) -99.8338 -DE/DX = 0.0 ! ! D45 D(11,8,9,18) 137.7893 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 20.8876 -DE/DX = 0.0 ! ! D47 D(17,8,9,10) 121.2135 -DE/DX = 0.0 ! ! D48 D(17,8,9,18) -1.1634 -DE/DX = 0.0 ! ! D49 D(17,8,9,19) -118.065 -DE/DX = 0.0 ! ! D50 D(8,9,10,5) 48.5405 -DE/DX = 0.0 ! ! D51 D(8,9,10,20) -71.8805 -DE/DX = 0.0 ! ! D52 D(8,9,10,21) 172.1009 -DE/DX = 0.0 ! ! D53 D(18,9,10,5) 171.0655 -DE/DX = 0.0 ! ! D54 D(18,9,10,20) 50.6445 -DE/DX = 0.0 ! ! D55 D(18,9,10,21) -65.3741 -DE/DX = 0.0 ! ! D56 D(19,9,10,5) -70.9575 -DE/DX = 0.0 ! ! D57 D(19,9,10,20) 168.6214 -DE/DX = 0.0 ! ! 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R. BROWNING Job cpu time: 0 days 0 hours 31 minutes 43.7 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 17 17:51:28 2013.