Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90918/Gau-9027.inp" -scrdir="/home/scan-user-1/run/90918/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9028. 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 21-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6750089.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- RS dinaph --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6589 0.4704 -0.055 C -2.6692 -0.918 0.0491 C -1.4676 -1.6201 0.1191 C -0.2468 -0.9331 0.0772 C -0.2217 0.4786 -0.0043 C -1.4453 1.1604 -0.0799 C 1.0614 -1.6912 0.1681 C 2.1732 -1.0363 -0.6612 C 2.3365 0.4082 -0.2984 C 1.0917 1.2167 -0.0058 O 1.7981 1.3307 -1.2515 H -3.5954 1.0185 -0.1156 H -3.6143 -1.4542 0.0728 H -1.4874 -2.7042 0.1996 H -1.4514 2.2452 -0.1611 H 0.9263 -2.7223 -0.1793 H 1.3567 -1.7328 1.2239 H 1.9437 -1.1301 -1.7303 H 3.1164 -1.5677 -0.4913 H 3.261 0.6529 0.203 H 1.1976 2.0412 0.692 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) 1.3963 estimate D2E/DX2 ! ! R3 R(1,12) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.3934 estimate D2E/DX2 ! ! R5 R(2,13) 1.0869 estimate D2E/DX2 ! ! R6 R(3,4) 1.4015 estimate D2E/DX2 ! ! R7 R(3,14) 1.0873 estimate D2E/DX2 ! ! R8 R(4,5) 1.4143 estimate D2E/DX2 ! ! R9 R(4,7) 1.5147 estimate D2E/DX2 ! ! R10 R(5,6) 1.4028 estimate D2E/DX2 ! ! R11 R(5,10) 1.5066 estimate D2E/DX2 ! ! R12 R(6,15) 1.0879 estimate D2E/DX2 ! ! R13 R(7,8) 1.5339 estimate D2E/DX2 ! ! R14 R(7,16) 1.0964 estimate D2E/DX2 ! ! R15 R(7,17) 1.0971 estimate D2E/DX2 ! ! R16 R(8,9) 1.4983 estimate D2E/DX2 ! ! R17 R(8,18) 1.0975 estimate D2E/DX2 ! ! R18 R(8,19) 1.0958 estimate D2E/DX2 ! ! R19 R(9,10) 1.5129 estimate D2E/DX2 ! ! R20 R(9,11) 1.4315 estimate D2E/DX2 ! ! R21 R(9,20) 1.0798 estimate D2E/DX2 ! ! R22 R(10,11) 1.4366 estimate D2E/DX2 ! ! R23 R(10,21) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.036 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0461 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9179 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9876 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0008 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0114 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1768 estimate D2E/DX2 ! ! A8 A(2,3,14) 119.3674 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.4545 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.4307 estimate D2E/DX2 ! ! A11 A(3,4,7) 120.3442 estimate D2E/DX2 ! ! A12 A(5,4,7) 119.1901 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.2148 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.3016 estimate D2E/DX2 ! ! A15 A(6,5,10) 121.4834 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.132 estimate D2E/DX2 ! ! A17 A(1,6,15) 119.2912 estimate D2E/DX2 ! ! A18 A(5,6,15) 119.5767 estimate D2E/DX2 ! ! A19 A(4,7,8) 112.3261 estimate D2E/DX2 ! ! A20 A(4,7,16) 110.1966 estimate D2E/DX2 ! ! A21 A(4,7,17) 108.0107 estimate D2E/DX2 ! ! A22 A(8,7,16) 108.6348 estimate D2E/DX2 ! ! A23 A(8,7,17) 109.9619 estimate D2E/DX2 ! ! A24 A(16,7,17) 107.6036 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.0828 estimate D2E/DX2 ! ! A26 A(7,8,18) 109.7926 estimate D2E/DX2 ! ! A27 A(7,8,19) 109.4512 estimate D2E/DX2 ! ! A28 A(9,8,18) 109.9424 estimate D2E/DX2 ! ! A29 A(9,8,19) 109.6432 estimate D2E/DX2 ! ! A30 A(18,8,19) 106.8325 estimate D2E/DX2 ! ! A31 A(8,9,10) 118.1888 estimate D2E/DX2 ! ! A32 A(8,9,11) 114.776 estimate D2E/DX2 ! ! A33 A(8,9,20) 115.102 estimate D2E/DX2 ! ! A34 A(10,9,20) 119.574 estimate D2E/DX2 ! ! A35 A(11,9,20) 119.0209 estimate D2E/DX2 ! ! A36 A(5,10,9) 117.108 estimate D2E/DX2 ! ! A37 A(5,10,11) 117.9311 estimate D2E/DX2 ! ! A38 A(5,10,21) 117.1678 estimate D2E/DX2 ! ! A39 A(9,10,21) 116.7465 estimate D2E/DX2 ! ! A40 A(11,10,21) 116.6953 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4468 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 179.7333 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 179.6371 estimate D2E/DX2 ! ! D4 D(12,1,2,13) -0.1828 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1334 estimate D2E/DX2 ! ! D6 D(2,1,6,15) -179.9729 estimate D2E/DX2 ! ! D7 D(12,1,6,5) -179.9504 estimate D2E/DX2 ! ! D8 D(12,1,6,15) -0.0566 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3714 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9629 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.4485 estimate D2E/DX2 ! ! D12 D(13,2,3,14) -0.143 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.5062 estimate D2E/DX2 ! ! D14 D(2,3,4,7) 179.3361 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -178.9068 estimate D2E/DX2 ! ! D16 D(14,3,4,7) -1.0769 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -1.7831 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 178.0859 estimate D2E/DX2 ! ! D19 D(7,4,5,6) -179.6379 estimate D2E/DX2 ! ! D20 D(7,4,5,10) 0.2311 estimate D2E/DX2 ! ! D21 D(3,4,7,8) 146.4028 estimate D2E/DX2 ! ! D22 D(3,4,7,16) 25.1291 estimate D2E/DX2 ! ! D23 D(3,4,7,17) -92.158 estimate D2E/DX2 ! ! D24 D(5,4,7,8) -35.7405 estimate D2E/DX2 ! ! D25 D(5,4,7,16) -157.0142 estimate D2E/DX2 ! ! D26 D(5,4,7,17) 85.6987 estimate D2E/DX2 ! ! D27 D(4,5,6,1) 0.9709 estimate D2E/DX2 ! ! D28 D(4,5,6,15) -178.9226 estimate D2E/DX2 ! ! D29 D(10,5,6,1) -178.8965 estimate D2E/DX2 ! ! D30 D(10,5,6,15) 1.2101 estimate D2E/DX2 ! ! D31 D(4,5,10,9) 16.3127 estimate D2E/DX2 ! ! D32 D(4,5,10,11) 82.5861 estimate D2E/DX2 ! ! D33 D(4,5,10,21) -129.8887 estimate D2E/DX2 ! ! D34 D(6,5,10,9) -163.8227 estimate D2E/DX2 ! ! D35 D(6,5,10,11) -97.5493 estimate D2E/DX2 ! ! D36 D(6,5,10,21) 49.976 estimate D2E/DX2 ! ! D37 D(4,7,8,9) 53.7386 estimate D2E/DX2 ! ! D38 D(4,7,8,18) -68.0803 estimate D2E/DX2 ! ! D39 D(4,7,8,19) 174.9527 estimate D2E/DX2 ! ! D40 D(16,7,8,9) 175.903 estimate D2E/DX2 ! ! D41 D(16,7,8,18) 54.0841 estimate D2E/DX2 ! ! D42 D(16,7,8,19) -62.8829 estimate D2E/DX2 ! ! D43 D(17,7,8,9) -66.5779 estimate D2E/DX2 ! ! D44 D(17,7,8,18) 171.6033 estimate D2E/DX2 ! ! D45 D(17,7,8,19) 54.6363 estimate D2E/DX2 ! ! D46 D(7,8,9,10) -38.6007 estimate D2E/DX2 ! ! D47 D(7,8,9,11) -104.4743 estimate D2E/DX2 ! ! D48 D(7,8,9,20) 111.7929 estimate D2E/DX2 ! ! D49 D(18,8,9,10) 83.1308 estimate D2E/DX2 ! ! D50 D(18,8,9,11) 17.2572 estimate D2E/DX2 ! ! D51 D(18,8,9,20) -126.4755 estimate D2E/DX2 ! ! D52 D(19,8,9,10) -159.7021 estimate D2E/DX2 ! ! D53 D(19,8,9,11) 134.4243 estimate D2E/DX2 ! ! D54 D(19,8,9,20) -9.3084 estimate D2E/DX2 ! ! D55 D(8,9,10,5) 4.3157 estimate D2E/DX2 ! ! D56 D(8,9,10,21) 150.6602 estimate D2E/DX2 ! ! D57 D(20,9,10,5) -144.7274 estimate D2E/DX2 ! ! D58 D(20,9,10,21) 1.6171 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 -2.658900 0.470400 -0.055000 2 6 0 -2.669200 -0.918000 0.049100 3 6 0 -1.467600 -1.620100 0.119100 4 6 0 -0.246800 -0.933100 0.077200 5 6 0 -0.221700 0.478600 -0.004300 6 6 0 -1.445300 1.160400 -0.079900 7 6 0 1.061400 -1.691200 0.168100 8 6 0 2.173200 -1.036300 -0.661200 9 6 0 2.336500 0.408200 -0.298400 10 6 0 1.091700 1.216700 -0.005800 11 8 0 1.798100 1.330700 -1.251500 12 1 0 -3.595400 1.018500 -0.115600 13 1 0 -3.614300 -1.454200 0.072800 14 1 0 -1.487400 -2.704200 0.199600 15 1 0 -1.451400 2.245200 -0.161100 16 1 0 0.926300 -2.722300 -0.179300 17 1 0 1.356700 -1.732800 1.223900 18 1 0 1.943700 -1.130100 -1.730300 19 1 0 3.116400 -1.567700 -0.491300 20 1 0 3.261000 0.652900 0.203000 21 1 0 1.197600 2.041200 0.692000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392335 0.000000 3 C 2.412405 1.393444 0.000000 4 C 2.793835 2.422610 1.401455 0.000000 5 C 2.437741 2.818439 2.443775 1.414273 0.000000 6 C 1.396261 2.415433 2.787701 2.417400 1.402770 7 C 4.308471 3.811742 2.530474 1.514716 2.526678 8 C 5.097726 4.895647 3.768967 2.532249 2.908949 9 C 5.001713 5.190048 4.331222 2.934894 2.576012 10 C 3.824446 4.324850 3.822702 2.533794 1.506590 11 O 4.694313 5.167686 4.609833 3.327439 2.522137 12 H 1.086793 2.152906 3.397768 3.880597 3.418440 13 H 2.152489 1.086870 2.153599 3.407583 3.905303 14 H 3.393423 2.147047 1.087265 2.165841 3.431295 15 H 2.149239 3.396035 3.875477 3.407263 2.158153 16 H 4.802337 4.029303 2.652290 2.154807 3.405039 17 H 4.755494 4.272227 3.034791 2.127358 2.981629 18 H 5.152879 4.948747 3.911182 2.846780 3.202491 19 H 6.139894 5.846992 4.624758 3.469441 3.945558 20 H 5.928329 6.136667 5.247211 3.851738 3.493215 21 H 4.230604 4.911449 4.564715 3.363143 2.222828 6 7 8 9 10 6 C 0.000000 7 C 3.804822 0.000000 8 C 4.272814 1.533862 0.000000 9 C 3.862067 2.500197 1.498289 0.000000 10 C 2.538706 2.913253 2.583641 1.512883 0.000000 11 O 3.452722 3.419045 2.468166 1.431531 1.436581 12 H 2.155073 5.395252 6.147896 5.966014 4.692573 13 H 3.400590 4.682672 5.848808 6.246467 5.411684 14 H 3.874923 2.742908 4.113740 4.955527 4.697595 15 H 1.087852 4.681643 4.914882 4.212079 2.747597 16 H 4.550794 1.096406 2.151647 3.435532 3.946287 17 H 4.233403 1.097108 2.169190 2.803799 3.206546 18 H 4.410842 2.167305 1.097471 2.137989 3.034349 19 H 5.331124 2.161732 1.095846 2.132987 3.476781 20 H 4.742030 3.214695 2.187132 1.079806 2.251073 21 H 2.890771 3.771450 3.500565 2.223662 1.085329 11 12 13 14 15 11 O 0.000000 12 H 5.520650 0.000000 13 H 6.229247 2.479939 0.000000 14 H 5.401909 4.289698 2.470280 0.000000 15 H 3.547468 2.470546 4.291667 4.962657 0.000000 16 H 4.282109 5.868851 4.721089 2.443326 5.507254 17 H 3.963265 5.821272 5.110136 3.175171 5.062424 18 H 2.511172 6.156733 5.852143 4.239664 5.038030 19 H 3.273613 7.202627 6.755251 4.792072 5.959198 20 H 2.171419 6.873528 7.192119 5.815276 4.987454 21 H 2.154670 4.966989 5.979600 5.474532 2.790447 16 17 18 19 20 16 H 0.000000 17 H 1.770120 0.000000 18 H 2.444546 3.071663 0.000000 19 H 2.495392 2.462867 1.761204 0.000000 20 H 4.121766 3.218720 2.941431 2.331100 0.000000 21 H 4.850124 3.814617 4.059722 4.255132 2.534584 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 2.618749 -0.909391 -0.104817 2 6 0 2.797020 0.469943 -0.170058 3 6 0 1.699764 1.320449 -0.050248 4 6 0 0.414403 0.791221 0.128195 5 6 0 0.221788 -0.606851 0.220190 6 6 0 1.342291 -1.440680 0.089945 7 6 0 -0.779048 1.712534 0.273879 8 6 0 -2.052555 1.117975 -0.340460 9 6 0 -2.329100 -0.248115 0.209259 10 6 0 -1.155469 -1.170612 0.455031 11 8 0 -2.021417 -1.326445 -0.680582 12 1 0 3.473064 -1.573783 -0.204047 13 1 0 3.791486 0.883018 -0.317342 14 1 0 1.850454 2.395914 -0.103285 15 1 0 1.216965 -2.520154 0.139464 16 1 0 -0.574514 2.675983 -0.207825 17 1 0 -0.932511 1.902311 1.343496 18 1 0 -1.950511 1.068599 -1.432061 19 1 0 -2.901572 1.778302 -0.130660 20 1 0 -3.204578 -0.320636 0.837159 21 1 0 -1.264020 -1.896827 1.254261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2932452 0.9772095 0.7253817 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 581.8079400056 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 = 581.7920294161 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 5.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1629 1471. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1628 1593. Error on total polarization charges = 0.00688 SCF Done: E(RB3LYP) = -462.305645932 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 -10.24342 -10.23764 -10.19913 -10.19792 Alpha occ. eigenvalues -- -10.19179 -10.19066 -10.18877 -10.18860 -10.18847 Alpha occ. eigenvalues -- -10.18480 -1.06956 -0.85981 -0.79863 -0.75793 Alpha occ. eigenvalues -- -0.73794 -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 -0.41524 -0.41009 -0.38947 Alpha occ. eigenvalues -- -0.37216 -0.36161 -0.35369 -0.33195 -0.32850 Alpha occ. eigenvalues -- -0.28663 -0.27062 -0.24963 -0.23907 Alpha virt. eigenvalues -- -0.01257 -0.00227 0.08413 0.10387 0.10705 Alpha virt. eigenvalues -- 0.12232 0.13495 0.14368 0.15214 0.16176 Alpha virt. eigenvalues -- 0.17630 0.17807 0.20013 0.20317 0.21004 Alpha virt. eigenvalues -- 0.22309 0.24094 0.26341 0.29383 0.30269 Alpha virt. eigenvalues -- 0.31842 0.33503 0.36546 0.39417 0.47591 Alpha virt. eigenvalues -- 0.50684 0.51358 0.52084 0.52843 0.54882 Alpha virt. eigenvalues -- 0.54993 0.55986 0.56687 0.58902 0.59536 Alpha virt. eigenvalues -- 0.60333 0.61171 0.61593 0.62180 0.62380 Alpha virt. eigenvalues -- 0.65174 0.65699 0.69308 0.69398 0.73069 Alpha virt. eigenvalues -- 0.74488 0.76931 0.77652 0.80229 0.81534 Alpha virt. eigenvalues -- 0.81689 0.82601 0.83290 0.85712 0.86818 Alpha virt. eigenvalues -- 0.87586 0.89604 0.90065 0.90983 0.92240 Alpha virt. eigenvalues -- 0.93885 0.95525 0.97442 1.00499 1.04699 Alpha virt. eigenvalues -- 1.05319 1.08094 1.11140 1.15413 1.15834 Alpha virt. eigenvalues -- 1.18628 1.20800 1.23998 1.30809 1.32502 Alpha virt. eigenvalues -- 1.35322 1.35784 1.40342 1.41068 1.41716 Alpha virt. eigenvalues -- 1.43604 1.46714 1.53794 1.54216 1.59994 Alpha virt. eigenvalues -- 1.62070 1.67180 1.68661 1.72678 1.75500 Alpha virt. eigenvalues -- 1.77517 1.78800 1.79394 1.82805 1.84142 Alpha virt. eigenvalues -- 1.85306 1.87144 1.88689 1.90757 1.91558 Alpha virt. eigenvalues -- 1.95386 1.98417 1.98952 2.00508 2.02677 Alpha virt. eigenvalues -- 2.04568 2.06706 2.07717 2.09553 2.11059 Alpha virt. eigenvalues -- 2.12474 2.14301 2.19125 2.20667 2.23097 Alpha virt. eigenvalues -- 2.25427 2.28815 2.29719 2.31785 2.34090 Alpha virt. eigenvalues -- 2.35679 2.38669 2.40975 2.42093 2.42722 Alpha virt. eigenvalues -- 2.44120 2.46042 2.48214 2.48678 2.52479 Alpha virt. eigenvalues -- 2.54232 2.55078 2.56631 2.59182 2.60839 Alpha virt. eigenvalues -- 2.62656 2.63338 2.65483 2.68399 2.69997 Alpha virt. eigenvalues -- 2.73837 2.75233 2.76153 2.82107 2.82860 Alpha virt. eigenvalues -- 2.86059 2.87346 2.91660 2.94981 2.96534 Alpha virt. eigenvalues -- 3.00795 3.04637 3.05745 3.20704 3.23920 Alpha virt. eigenvalues -- 3.26916 3.27946 3.32912 3.34462 3.34989 Alpha virt. eigenvalues -- 3.44467 3.47446 3.49022 3.54216 3.84543 Alpha virt. eigenvalues -- 3.87570 4.12681 4.15669 4.16817 4.33390 Alpha virt. eigenvalues -- 4.40375 4.42341 4.53842 4.58906 4.69280 Alpha virt. eigenvalues -- 4.85461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850433 0.540142 -0.033122 -0.039881 -0.023735 0.508189 2 C 0.540142 4.844279 0.508161 -0.025073 -0.040860 -0.028226 3 C -0.033122 0.508161 4.947060 0.518879 -0.023429 -0.058576 4 C -0.039881 -0.025073 0.518879 4.813593 0.531311 -0.031236 5 C -0.023735 -0.040860 -0.023429 0.531311 4.809856 0.496927 6 C 0.508189 -0.028226 -0.058576 -0.031236 0.496927 4.973561 7 C -0.000162 0.007303 -0.060205 0.341577 -0.054889 0.009505 8 C 0.000018 -0.000216 0.002327 -0.036642 -0.006851 0.000249 9 C -0.000204 0.000014 0.000432 -0.022006 -0.014201 0.004103 10 C 0.006402 -0.000253 0.007887 -0.039182 0.350495 -0.068800 11 O 0.000035 -0.000007 -0.000008 0.003434 -0.043796 -0.001735 12 H 0.369345 -0.040374 0.004392 0.000920 0.003527 -0.036487 13 H -0.040008 0.367443 -0.036547 0.003670 0.000989 0.004366 14 H 0.004651 -0.043902 0.369492 -0.039319 0.004825 0.000477 15 H -0.041472 0.004590 0.000721 0.004527 -0.041453 0.367460 16 H 0.000002 0.000221 -0.004741 -0.035771 0.004314 -0.000133 17 H 0.000045 -0.000252 -0.001521 -0.032545 -0.003053 -0.000175 18 H -0.000013 -0.000011 0.000384 -0.002586 0.001380 -0.000085 19 H 0.000000 0.000002 -0.000128 0.004809 0.000006 0.000002 20 H 0.000002 -0.000001 0.000002 0.001189 -0.000806 -0.000148 21 H -0.000013 0.000003 -0.000147 0.004098 -0.045308 -0.005919 7 8 9 10 11 12 1 C -0.000162 0.000018 -0.000204 0.006402 0.000035 0.369345 2 C 0.007303 -0.000216 0.000014 -0.000253 -0.000007 -0.040374 3 C -0.060205 0.002327 0.000432 0.007887 -0.000008 0.004392 4 C 0.341577 -0.036642 -0.022006 -0.039182 0.003434 0.000920 5 C -0.054889 -0.006851 -0.014201 0.350495 -0.043796 0.003527 6 C 0.009505 0.000249 0.004103 -0.068800 -0.001735 -0.036487 7 C 5.037737 0.356740 -0.035259 -0.027664 -0.000348 0.000007 8 C 0.356740 4.955356 0.381896 -0.040788 -0.033328 0.000000 9 C -0.035259 0.381896 4.853581 0.296414 0.142743 0.000001 10 C -0.027664 -0.040788 0.296414 4.970275 0.151360 -0.000160 11 O -0.000348 -0.033328 0.142743 0.151360 8.309560 0.000001 12 H 0.000007 0.000000 0.000001 -0.000160 0.000001 0.613143 13 H -0.000175 0.000002 0.000000 0.000008 0.000000 -0.005760 14 H -0.009576 0.000168 -0.000002 -0.000139 0.000001 -0.000194 15 H -0.000183 0.000005 0.000059 -0.006311 0.000258 -0.005743 16 H 0.373319 -0.031607 0.004978 0.000613 -0.000168 0.000000 17 H 0.373715 -0.036859 -0.004333 0.001126 -0.000115 0.000000 18 H -0.034346 0.375495 -0.034512 0.000842 -0.001444 0.000000 19 H -0.029582 0.360373 -0.032094 0.003599 0.002639 0.000000 20 H 0.002263 -0.051817 0.377687 -0.020646 -0.023318 0.000000 21 H -0.000340 0.001995 -0.029056 0.380340 -0.029068 0.000000 13 14 15 16 17 18 1 C -0.040008 0.004651 -0.041472 0.000002 0.000045 -0.000013 2 C 0.367443 -0.043902 0.004590 0.000221 -0.000252 -0.000011 3 C -0.036547 0.369492 0.000721 -0.004741 -0.001521 0.000384 4 C 0.003670 -0.039319 0.004527 -0.035771 -0.032545 -0.002586 5 C 0.000989 0.004825 -0.041453 0.004314 -0.003053 0.001380 6 C 0.004366 0.000477 0.367460 -0.000133 -0.000175 -0.000085 7 C -0.000175 -0.009576 -0.000183 0.373319 0.373715 -0.034346 8 C 0.000002 0.000168 0.000005 -0.031607 -0.036859 0.375495 9 C 0.000000 -0.000002 0.000059 0.004978 -0.004333 -0.034512 10 C 0.000008 -0.000139 -0.006311 0.000613 0.001126 0.000842 11 O 0.000000 0.000001 0.000258 -0.000168 -0.000115 -0.001444 12 H -0.005760 -0.000194 -0.005743 0.000000 0.000000 0.000000 13 H 0.613754 -0.005615 -0.000190 -0.000008 0.000003 0.000000 14 H -0.005615 0.618851 0.000019 0.004890 0.000494 -0.000007 15 H -0.000190 0.000019 0.617776 0.000003 0.000002 0.000001 16 H -0.000008 0.004890 0.000003 0.614823 -0.032462 -0.005692 17 H 0.000003 0.000494 0.000002 -0.032462 0.610682 0.005661 18 H 0.000000 -0.000007 0.000001 -0.005692 0.005661 0.600640 19 H 0.000000 -0.000006 0.000000 -0.002315 -0.004720 -0.030262 20 H 0.000000 0.000000 0.000001 -0.000238 0.000719 0.004212 21 H 0.000000 0.000003 0.002577 -0.000009 -0.000026 -0.000090 19 20 21 1 C 0.000000 0.000002 -0.000013 2 C 0.000002 -0.000001 0.000003 3 C -0.000128 0.000002 -0.000147 4 C 0.004809 0.001189 0.004098 5 C 0.000006 -0.000806 -0.045308 6 C 0.000002 -0.000148 -0.005919 7 C -0.029582 0.002263 -0.000340 8 C 0.360373 -0.051817 0.001995 9 C -0.032094 0.377687 -0.029056 10 C 0.003599 -0.020646 0.380340 11 O 0.002639 -0.023318 -0.029068 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H -0.000006 0.000000 0.000003 15 H 0.000000 0.000001 0.002577 16 H -0.002315 -0.000238 -0.000009 17 H -0.004720 0.000719 -0.000026 18 H -0.030262 0.004212 -0.000090 19 H 0.629306 -0.005837 0.000026 20 H -0.005837 0.605300 -0.000010 21 H 0.000026 -0.000010 0.602694 Mulliken charges: 1 1 C -0.100654 2 C -0.092983 3 C -0.141314 4 C 0.076232 5 C 0.094751 6 C -0.133320 7 C -0.249437 8 C -0.196516 9 C 0.109761 10 C 0.034580 11 O -0.476695 12 H 0.097380 13 H 0.098068 14 H 0.094889 15 H 0.097356 16 H 0.109981 17 H 0.123614 18 H 0.120431 19 H 0.104182 20 H 0.111446 21 H 0.118249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003274 2 C 0.005085 3 C -0.046425 4 C 0.076232 5 C 0.094751 6 C -0.035964 7 C -0.015842 8 C 0.028096 9 C 0.221207 10 C 0.152829 11 O -0.476695 Electronic spatial extent (au): = 1590.6684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4283 Y= 1.6739 Z= 1.7565 Tot= 2.4639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1124 YY= -60.0710 ZZ= -66.2174 XY= -4.0427 XZ= -4.6609 YZ= -3.1493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6879 YY= 1.7292 ZZ= -4.4171 XY= -4.0427 XZ= -4.6609 YZ= -3.1493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7553 YYY= -1.4443 ZZZ= -0.5088 XYY= 6.7739 XXY= 7.8645 XXZ= 4.6380 XZZ= -8.5869 YZZ= -0.0094 YYZ= 3.4846 XYZ= 5.1104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.6293 YYYY= -588.1835 ZZZZ= -123.8225 XXXY= -12.9917 XXXZ= -30.7011 YYYX= -1.3453 YYYZ= -7.6537 ZZZX= 2.9150 ZZZY= 0.8361 XXYY= -326.5607 XXZZ= -264.5639 YYZZ= -126.1990 XXYZ= -9.9951 YYXZ= -8.9224 ZZXY= 1.4631 N-N= 5.817920294161D+02 E-N=-2.237095367933D+03 KE= 4.579143510484D+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 -0.000572966 0.003905246 -0.000360424 2 6 -0.002579764 -0.001936923 0.000384540 3 6 0.001041178 0.005030613 -0.001674954 4 6 0.005425422 -0.001834961 0.001267266 5 6 -0.005938703 -0.000176210 -0.002284522 6 6 0.002272744 0.002416640 0.000510396 7 6 -0.002588019 -0.002877077 -0.003498272 8 6 0.002747957 -0.013371829 0.000417066 9 6 -0.024138765 0.008497275 0.002635865 10 6 0.011562832 -0.029234710 0.003795798 11 8 0.004553880 0.012253073 -0.003409712 12 1 0.000690978 0.000079640 -0.000014564 13 1 0.000327999 0.000054384 0.000075392 14 1 0.002303995 0.000527337 -0.000281412 15 1 0.000852228 -0.000268293 0.000586344 16 1 -0.001347981 0.000100086 0.003352662 17 1 0.002372065 -0.001535317 0.000279494 18 1 -0.000488016 0.001974168 0.001692744 19 1 -0.000324014 -0.000674252 -0.000439493 20 1 0.005951100 0.010414002 -0.000350159 21 1 -0.002124151 0.006657108 -0.002684053 ------------------------------------------------------------------- Cartesian Forces: Max 0.029234710 RMS 0.006221851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014497060 RMS 0.003157697 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 0.02165 Eigenvalues --- 0.02183 0.02415 0.02615 0.03757 0.04278 Eigenvalues --- 0.05239 0.05887 0.08012 0.08177 0.09295 Eigenvalues --- 0.11490 0.13350 0.14271 0.15866 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17391 0.19857 Eigenvalues --- 0.22000 0.22598 0.22622 0.24586 0.26206 Eigenvalues --- 0.27568 0.29518 0.30377 0.31044 0.31999 Eigenvalues --- 0.33963 0.34004 0.34083 0.34146 0.35062 Eigenvalues --- 0.35131 0.35177 0.35186 0.35358 0.36018 Eigenvalues --- 0.38828 0.39446 0.41622 0.44383 0.45822 Eigenvalues --- 0.45973 0.46691 RFO step: Lambda=-7.25148150D-03 EMin= 7.09659877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03225611 RMS(Int)= 0.00131938 Iteration 2 RMS(Cart)= 0.00124160 RMS(Int)= 0.00063361 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00063361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63113 0.00275 0.00000 0.00695 0.00691 2.63804 R2 2.63855 -0.00170 0.00000 -0.00334 -0.00333 2.63522 R3 2.05374 -0.00055 0.00000 -0.00154 -0.00154 2.05220 R4 2.63323 0.00334 0.00000 0.00795 0.00790 2.64113 R5 2.05389 -0.00031 0.00000 -0.00087 -0.00087 2.05302 R6 2.64837 -0.00317 0.00000 -0.00715 -0.00716 2.64120 R7 2.05463 -0.00059 0.00000 -0.00164 -0.00164 2.05299 R8 2.67259 -0.00297 0.00000 -0.00956 -0.00930 2.66329 R9 2.86240 0.00019 0.00000 0.00623 0.00617 2.86857 R10 2.65085 -0.00222 0.00000 -0.00576 -0.00571 2.64514 R11 2.84704 -0.00563 0.00000 -0.02487 -0.02458 2.82246 R12 2.05574 -0.00032 0.00000 -0.00088 -0.00088 2.05486 R13 2.89858 0.00097 0.00000 0.00987 0.00930 2.90788 R14 2.07191 -0.00099 0.00000 -0.00285 -0.00285 2.06906 R15 2.07323 0.00097 0.00000 0.00279 0.00279 2.07602 R16 2.83136 0.01399 0.00000 0.04481 0.04475 2.87610 R17 2.07392 -0.00172 0.00000 -0.00495 -0.00495 2.06897 R18 2.07085 -0.00002 0.00000 -0.00006 -0.00006 2.07079 R19 2.85893 -0.01450 0.00000 -0.06534 -0.06526 2.79368 R20 2.70520 0.00253 0.00000 0.01329 0.01335 2.71855 R21 2.04054 0.00729 0.00000 0.01985 0.01985 2.06038 R22 2.71474 0.00131 0.00000 0.00791 0.00801 2.72275 R23 2.05098 0.00312 0.00000 0.00866 0.00866 2.05963 A1 2.09502 -0.00241 0.00000 -0.00885 -0.00887 2.08615 A2 2.09520 0.00164 0.00000 0.00701 0.00702 2.10222 A3 2.09296 0.00077 0.00000 0.00185 0.00185 2.09482 A4 2.09418 -0.00060 0.00000 0.00046 0.00038 2.09456 A5 2.09441 0.00042 0.00000 0.00050 0.00054 2.09495 A6 2.09459 0.00018 0.00000 -0.00096 -0.00092 2.09367 A7 2.09748 0.00278 0.00000 0.01223 0.01218 2.10966 A8 2.08335 0.00097 0.00000 0.00798 0.00800 2.09135 A9 2.10233 -0.00375 0.00000 -0.02017 -0.02015 2.08218 A10 2.10191 -0.00516 0.00000 -0.02411 -0.02415 2.07776 A11 2.10040 0.00341 0.00000 0.01525 0.01513 2.11553 A12 2.08026 0.00173 0.00000 0.00932 0.00939 2.08965 A13 2.06324 0.00612 0.00000 0.02679 0.02658 2.08982 A14 2.09966 0.00095 0.00000 -0.00996 -0.00958 2.09007 A15 2.12029 -0.00707 0.00000 -0.01686 -0.01717 2.10312 A16 2.11415 -0.00071 0.00000 -0.00580 -0.00574 2.10841 A17 2.08202 0.00124 0.00000 0.00820 0.00817 2.09019 A18 2.08701 -0.00053 0.00000 -0.00240 -0.00243 2.08458 A19 1.96046 -0.00351 0.00000 -0.01040 -0.01064 1.94982 A20 1.92329 0.00082 0.00000 -0.00209 -0.00194 1.92135 A21 1.88514 0.00174 0.00000 0.01550 0.01542 1.90056 A22 1.89603 0.00344 0.00000 0.02693 0.02710 1.92313 A23 1.91920 -0.00077 0.00000 -0.01386 -0.01378 1.90542 A24 1.87804 -0.00171 0.00000 -0.01689 -0.01682 1.86122 A25 1.93876 0.00031 0.00000 0.00656 0.00619 1.94495 A26 1.91624 0.00083 0.00000 -0.01365 -0.01384 1.90240 A27 1.91028 -0.00088 0.00000 0.01139 0.01126 1.92154 A28 1.91886 -0.00286 0.00000 -0.02606 -0.02615 1.89271 A29 1.91364 0.00228 0.00000 0.01778 0.01772 1.93135 A30 1.86458 0.00035 0.00000 0.00407 0.00427 1.86885 A31 2.06278 -0.00208 0.00000 -0.00566 -0.00550 2.05728 A32 2.00322 0.00275 0.00000 0.02733 0.02756 2.03078 A33 2.00891 0.00524 0.00000 0.03058 0.03070 2.03961 A34 2.08696 -0.00307 0.00000 -0.01268 -0.01304 2.07392 A35 2.07731 -0.00830 0.00000 -0.07144 -0.07164 2.00567 A36 2.04392 0.00399 0.00000 0.02892 0.02783 2.07175 A37 2.05829 0.00391 0.00000 -0.00202 -0.00372 2.05456 A38 2.04496 -0.00351 0.00000 -0.01372 -0.01827 2.02670 A39 2.03761 0.00172 0.00000 0.04893 0.04753 2.08514 A40 2.03672 -0.00582 0.00000 -0.06026 -0.06226 1.97446 D1 -0.00780 0.00029 0.00000 0.00634 0.00642 -0.00138 D2 3.13694 -0.00002 0.00000 0.00305 0.00314 3.14007 D3 3.13526 0.00028 0.00000 0.00473 0.00469 3.13995 D4 -0.00319 -0.00004 0.00000 0.00144 0.00141 -0.00178 D5 0.00233 0.00018 0.00000 0.00071 0.00061 0.00294 D6 -3.14112 0.00008 0.00000 0.00392 0.00371 -3.13741 D7 -3.14073 0.00019 0.00000 0.00232 0.00233 -3.13840 D8 -0.00099 0.00010 0.00000 0.00553 0.00544 0.00445 D9 -0.00648 -0.00009 0.00000 0.00480 0.00491 -0.00157 D10 -3.14095 -0.00048 0.00000 -0.00230 -0.00236 3.13988 D11 3.13197 0.00023 0.00000 0.00809 0.00820 3.14017 D12 -0.00250 -0.00016 0.00000 0.00099 0.00093 -0.00157 D13 0.02629 -0.00068 0.00000 -0.02345 -0.02336 0.00293 D14 3.13000 -0.00123 0.00000 -0.00900 -0.00933 3.12068 D15 -3.12251 -0.00027 0.00000 -0.01616 -0.01601 -3.13853 D16 -0.01879 -0.00082 0.00000 -0.00171 -0.00198 -0.02078 D17 -0.03112 0.00105 0.00000 0.02952 0.02975 -0.00137 D18 3.10818 0.00050 0.00000 0.01234 0.01220 3.12039 D19 -3.13527 0.00155 0.00000 0.01510 0.01580 -3.11948 D20 0.00403 0.00100 0.00000 -0.00208 -0.00176 0.00228 D21 2.55521 0.00130 0.00000 -0.00852 -0.00830 2.54691 D22 0.43859 -0.00128 0.00000 -0.03437 -0.03427 0.40432 D23 -1.60846 -0.00069 0.00000 -0.02191 -0.02190 -1.63036 D24 -0.62379 0.00061 0.00000 0.00502 0.00511 -0.61868 D25 -2.74041 -0.00197 0.00000 -0.02083 -0.02086 -2.76128 D26 1.49572 -0.00138 0.00000 -0.00837 -0.00849 1.48723 D27 0.01695 -0.00076 0.00000 -0.01808 -0.01850 -0.00156 D28 -3.12279 -0.00067 0.00000 -0.02131 -0.02161 3.13879 D29 -3.12233 -0.00022 0.00000 -0.00070 -0.00083 -3.12316 D30 0.02112 -0.00013 0.00000 -0.00393 -0.00393 0.01719 D31 0.28471 0.00015 0.00000 0.03028 0.03069 0.31540 D32 1.44140 0.00746 0.00000 0.06121 0.06044 1.50184 D33 -2.26699 -0.00415 0.00000 -0.09456 -0.09276 -2.35975 D34 -2.85924 -0.00039 0.00000 0.01259 0.01306 -2.84618 D35 -1.70256 0.00692 0.00000 0.04352 0.04281 -1.65975 D36 0.87224 -0.00470 0.00000 -0.11226 -0.11039 0.76185 D37 0.93792 -0.00336 0.00000 -0.03161 -0.03185 0.90607 D38 -1.18823 -0.00051 0.00000 0.00612 0.00604 -1.18219 D39 3.05350 -0.00090 0.00000 0.00246 0.00243 3.05593 D40 3.07009 -0.00222 0.00000 -0.02231 -0.02244 3.04765 D41 0.94395 0.00062 0.00000 0.01542 0.01545 0.95939 D42 -1.09751 0.00024 0.00000 0.01176 0.01184 -1.08567 D43 -1.16200 -0.00272 0.00000 -0.03484 -0.03501 -1.19702 D44 2.99504 0.00013 0.00000 0.00290 0.00287 2.99791 D45 0.95358 -0.00025 0.00000 -0.00077 -0.00073 0.95285 D46 -0.67371 0.00167 0.00000 0.04767 0.04755 -0.62616 D47 -1.82342 -0.00261 0.00000 0.02116 0.02140 -1.80202 D48 1.95116 0.00096 0.00000 0.06737 0.06783 2.01899 D49 1.45091 0.00097 0.00000 0.01715 0.01692 1.46783 D50 0.30119 -0.00331 0.00000 -0.00936 -0.00922 0.29197 D51 -2.20741 0.00026 0.00000 0.03685 0.03721 -2.17021 D52 -2.78733 0.00106 0.00000 0.01729 0.01691 -2.77042 D53 2.34615 -0.00322 0.00000 -0.00921 -0.00924 2.33691 D54 -0.16246 0.00035 0.00000 0.03700 0.03719 -0.12527 D55 0.07532 -0.00164 0.00000 -0.05359 -0.05387 0.02145 D56 2.62952 0.00087 0.00000 0.04947 0.05126 2.68078 D57 -2.52597 -0.00341 0.00000 -0.08730 -0.08779 -2.61376 D58 0.02822 -0.00090 0.00000 0.01577 0.01734 0.04557 Item Value Threshold Converged? Maximum Force 0.014497 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.165508 0.001800 NO RMS Displacement 0.032696 0.001200 NO Predicted change in Energy=-3.931251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650324 0.488314 -0.049693 2 6 0 -2.670076 -0.905054 0.033566 3 6 0 -1.470055 -1.618433 0.099885 4 6 0 -0.239701 -0.955570 0.082296 5 6 0 -0.221489 0.451255 -0.000102 6 6 0 -1.427609 1.158675 -0.064324 7 6 0 1.067561 -1.720804 0.181019 8 6 0 2.181772 -1.053266 -0.644075 9 6 0 2.317074 0.423955 -0.303636 10 6 0 1.083713 1.177328 0.007439 11 8 0 1.760974 1.351499 -1.252300 12 1 0 -3.578441 1.049642 -0.103098 13 1 0 -3.618057 -1.435566 0.046988 14 1 0 -1.488942 -2.702637 0.166214 15 1 0 -1.407912 2.244179 -0.125137 16 1 0 0.923191 -2.755566 -0.146440 17 1 0 1.375599 -1.764336 1.234632 18 1 0 1.939738 -1.142767 -1.708082 19 1 0 3.132108 -1.575225 -0.485224 20 1 0 3.255542 0.740483 0.152281 21 1 0 1.139936 2.056694 0.648889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395993 0.000000 3 C 2.419461 1.397626 0.000000 4 C 2.813063 2.431388 1.397664 0.000000 5 C 2.429624 2.799336 2.419198 1.409353 0.000000 6 C 1.394499 2.410867 2.782282 2.429538 1.399748 7 C 4.330831 3.828462 2.540976 1.517981 2.532251 8 C 5.106751 4.901183 3.769447 2.529959 2.907567 9 C 4.974301 5.172198 4.321634 2.930722 2.556791 10 C 3.797504 4.292776 3.787684 2.511231 1.493583 11 O 4.653053 5.136116 4.592216 3.332629 2.511692 12 H 1.085976 2.159778 3.406629 3.899029 3.411423 13 H 2.155729 1.086412 2.156421 3.412467 3.885741 14 H 3.402586 2.154989 1.086396 2.149393 3.403106 15 H 2.152288 3.396456 3.869660 3.412644 2.153558 16 H 4.827227 4.045784 2.661085 2.155139 3.408138 17 H 4.788734 4.306786 3.067032 2.142703 2.997349 18 H 5.145809 4.933582 3.888661 2.826739 3.182609 19 H 6.155031 5.863754 4.639410 3.474932 3.948237 20 H 5.914696 6.151003 5.281903 3.885643 3.492366 21 H 4.160998 4.864850 4.540927 3.361274 2.202749 6 7 8 9 10 6 C 0.000000 7 C 3.818045 0.000000 8 C 4.272754 1.538783 0.000000 9 C 3.823577 2.529064 1.521968 0.000000 10 C 2.512417 2.903370 2.570166 1.478350 0.000000 11 O 3.408157 3.460386 2.515930 1.438593 1.440819 12 H 2.153943 5.416774 6.155886 5.932015 4.665212 13 H 3.397136 4.696205 5.853353 6.229489 5.379165 14 H 3.868674 2.738599 4.105014 4.947939 4.658100 15 H 1.087385 4.684313 4.901864 4.149771 2.713658 16 H 4.566649 1.094899 2.174740 3.475194 3.939175 17 H 4.253146 1.098582 2.164504 2.835711 3.200716 18 H 4.397454 2.159519 1.094852 2.137631 3.009756 19 H 5.333141 2.174265 1.095816 2.166558 3.466293 20 H 4.706773 3.293330 2.237119 1.090308 2.220057 21 H 2.812010 3.807051 3.525483 2.226836 1.089910 11 12 13 14 15 11 O 0.000000 12 H 5.470022 0.000000 13 H 6.195955 2.490051 0.000000 14 H 5.386108 4.303270 2.480486 0.000000 15 H 3.479829 2.477621 4.295916 4.956051 0.000000 16 H 4.335065 5.894589 4.733154 2.432887 5.516516 17 H 4.005218 5.852393 5.143460 3.198050 5.066073 18 H 2.541861 6.150848 5.835673 4.207378 5.018354 19 H 3.321766 7.215776 6.772554 4.800993 5.943845 20 H 2.140075 6.845738 7.210592 5.862201 4.907735 21 H 2.120732 4.882901 5.932677 5.458499 2.669418 16 17 18 19 20 16 H 0.000000 17 H 1.759139 0.000000 18 H 2.464389 3.060093 0.000000 19 H 2.527310 2.465562 1.761859 0.000000 20 H 4.213248 3.313577 2.956167 2.405027 0.000000 21 H 4.882354 3.872842 4.053584 4.294858 2.540634 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 2.610488 -0.917201 -0.093595 2 6 0 2.789759 0.464428 -0.181676 3 6 0 1.690738 1.320487 -0.069097 4 6 0 0.403766 0.813026 0.130033 5 6 0 0.224677 -0.581977 0.220414 6 6 0 1.330614 -1.432667 0.108508 7 6 0 -0.791461 1.736682 0.280228 8 6 0 -2.064570 1.124137 -0.329556 9 6 0 -2.314243 -0.280933 0.199430 10 6 0 -1.139791 -1.140089 0.460264 11 8 0 -1.982885 -1.365036 -0.686275 12 1 0 3.459200 -1.588981 -0.181595 13 1 0 3.783470 0.874930 -0.337618 14 1 0 1.833893 2.395298 -0.136502 15 1 0 1.187204 -2.508073 0.181601 16 1 0 -0.578691 2.705389 -0.183605 17 1 0 -0.959913 1.929635 1.348533 18 1 0 -1.948249 1.069332 -1.416831 19 1 0 -2.926337 1.771036 -0.130324 20 1 0 -3.217376 -0.431164 0.791505 21 1 0 -1.209976 -1.932471 1.205321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2674121 0.9865822 0.7278465 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 582.0912670430 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 = 582.0753648124 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 0.001922 0.000413 -0.002336 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 5.55D-15 for 1606. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1625 28. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1606. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1290 541. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309583662 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 -0.000087282 0.000024239 -0.000232560 2 6 0.000262467 -0.000840718 0.000106454 3 6 -0.001779419 0.001339939 -0.000499785 4 6 0.002128337 -0.000856156 0.000265655 5 6 -0.002278324 0.000114742 0.000334563 6 6 0.000685457 0.000851387 0.000173430 7 6 -0.001099023 0.002404014 -0.000438157 8 6 0.001281634 -0.003485427 -0.000990743 9 6 -0.003255563 0.000617181 0.002960376 10 6 0.001869993 -0.002668255 0.003641633 11 8 0.002052538 -0.000042109 -0.006162863 12 1 -0.000014280 -0.000237503 0.000078567 13 1 0.000264237 -0.000172637 -0.000024520 14 1 -0.000060829 -0.000388505 -0.000026775 15 1 0.000580419 -0.000152376 0.000192963 16 1 0.000058149 0.000165421 0.000415446 17 1 0.000165719 -0.000323811 0.000185508 18 1 0.000335111 0.001079806 -0.000482572 19 1 -0.000470487 0.001009384 0.000415895 20 1 -0.000284320 0.001479114 -0.000827013 21 1 -0.000354535 0.000082270 0.000914497 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162863 RMS 0.001456430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531485 RMS 0.000771378 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 8.9262D-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 0.02120 0.02162 0.02165 Eigenvalues --- 0.02183 0.02362 0.02732 0.03768 0.04167 Eigenvalues --- 0.05227 0.05913 0.08026 0.08215 0.09242 Eigenvalues --- 0.11534 0.13386 0.14580 0.15210 0.15968 Eigenvalues --- 0.16000 0.16000 0.16025 0.17142 0.20223 Eigenvalues --- 0.22002 0.22438 0.22635 0.24099 0.25936 Eigenvalues --- 0.27741 0.29704 0.30196 0.30893 0.31968 Eigenvalues --- 0.33980 0.34000 0.34079 0.34172 0.35061 Eigenvalues --- 0.35140 0.35176 0.35185 0.35325 0.36087 Eigenvalues --- 0.39178 0.39624 0.41599 0.44402 0.45854 Eigenvalues --- 0.46177 0.46714 RFO step: Lambda=-4.36870039D-04 EMin= 7.06220383D-03 Quartic linear search produced a step of 0.08251. Iteration 1 RMS(Cart)= 0.01601709 RMS(Int)= 0.00015743 Iteration 2 RMS(Cart)= 0.00018427 RMS(Int)= 0.00006567 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63804 0.00043 0.00057 0.00084 0.00141 2.63946 R2 2.63522 0.00055 -0.00027 0.00139 0.00112 2.63635 R3 2.05220 -0.00011 -0.00013 -0.00031 -0.00043 2.05176 R4 2.64113 -0.00091 0.00065 -0.00229 -0.00164 2.63949 R5 2.05302 -0.00015 -0.00007 -0.00043 -0.00050 2.05252 R6 2.64120 0.00081 -0.00059 0.00211 0.00151 2.64272 R7 2.05299 0.00038 -0.00014 0.00123 0.00109 2.05408 R8 2.66329 -0.00061 -0.00077 -0.00150 -0.00227 2.66103 R9 2.86857 -0.00069 0.00051 -0.00216 -0.00165 2.86692 R10 2.64514 -0.00082 -0.00047 -0.00184 -0.00231 2.64283 R11 2.82246 0.00004 -0.00203 0.00012 -0.00191 2.82055 R12 2.05486 -0.00015 -0.00007 -0.00044 -0.00051 2.05435 R13 2.90788 0.00023 0.00077 0.00088 0.00163 2.90950 R14 2.06906 -0.00029 -0.00023 -0.00083 -0.00107 2.06799 R15 2.07602 0.00024 0.00023 0.00068 0.00091 2.07693 R16 2.87610 0.00031 0.00369 0.00029 0.00399 2.88009 R17 2.06897 0.00031 -0.00041 0.00111 0.00071 2.06968 R18 2.07079 -0.00083 0.00000 -0.00262 -0.00262 2.06817 R19 2.79368 -0.00312 -0.00538 -0.01188 -0.01736 2.77631 R20 2.71855 0.00106 0.00110 0.00125 0.00244 2.72099 R21 2.06038 -0.00016 0.00164 -0.00102 0.00062 2.06100 R22 2.72275 0.00453 0.00066 0.01531 0.01599 2.73875 R23 2.05963 0.00058 0.00071 0.00155 0.00227 2.06190 A1 2.08615 -0.00006 -0.00073 0.00014 -0.00059 2.08556 A2 2.10222 -0.00018 0.00058 -0.00158 -0.00100 2.10122 A3 2.09482 0.00024 0.00015 0.00144 0.00159 2.09641 A4 2.09456 -0.00005 0.00003 -0.00007 -0.00005 2.09451 A5 2.09495 0.00030 0.00004 0.00189 0.00194 2.09689 A6 2.09367 -0.00026 -0.00008 -0.00182 -0.00189 2.09178 A7 2.10966 0.00033 0.00100 0.00135 0.00233 2.11199 A8 2.09135 -0.00023 0.00066 -0.00150 -0.00083 2.09052 A9 2.08218 -0.00011 -0.00166 0.00015 -0.00150 2.08067 A10 2.07776 -0.00075 -0.00199 -0.00313 -0.00512 2.07264 A11 2.11553 0.00120 0.00125 0.00422 0.00550 2.12104 A12 2.08965 -0.00044 0.00077 -0.00117 -0.00043 2.08921 A13 2.08982 0.00103 0.00219 0.00397 0.00615 2.09597 A14 2.09007 -0.00075 -0.00079 -0.00333 -0.00420 2.08587 A15 2.10312 -0.00028 -0.00142 -0.00039 -0.00180 2.10132 A16 2.10841 -0.00051 -0.00047 -0.00226 -0.00275 2.10567 A17 2.09019 0.00086 0.00067 0.00507 0.00575 2.09594 A18 2.08458 -0.00035 -0.00020 -0.00280 -0.00300 2.08157 A19 1.94982 0.00107 -0.00088 0.00819 0.00718 1.95699 A20 1.92135 -0.00016 -0.00016 -0.00089 -0.00104 1.92032 A21 1.90056 -0.00040 0.00127 -0.00100 0.00032 1.90088 A22 1.92313 -0.00033 0.00224 -0.00165 0.00063 1.92377 A23 1.90542 -0.00017 -0.00114 -0.00092 -0.00203 1.90338 A24 1.86122 -0.00006 -0.00139 -0.00433 -0.00573 1.85549 A25 1.94495 -0.00104 0.00051 -0.00571 -0.00528 1.93967 A26 1.90240 0.00097 -0.00114 0.00822 0.00699 1.90939 A27 1.92154 0.00053 0.00093 0.00526 0.00619 1.92773 A28 1.89271 -0.00063 -0.00216 -0.00814 -0.01025 1.88246 A29 1.93135 0.00014 0.00146 -0.00471 -0.00325 1.92810 A30 1.86885 0.00007 0.00035 0.00555 0.00584 1.87469 A31 2.05728 0.00016 -0.00045 0.00773 0.00724 2.06452 A32 2.03078 -0.00241 0.00227 -0.01000 -0.00772 2.02306 A33 2.03961 0.00128 0.00253 0.00492 0.00739 2.04700 A34 2.07392 -0.00143 -0.00108 -0.00513 -0.00630 2.06762 A35 2.00567 0.00003 -0.00591 -0.00867 -0.01468 1.99098 A36 2.07175 0.00139 0.00230 0.00602 0.00820 2.07995 A37 2.05456 -0.00136 -0.00031 -0.00728 -0.00766 2.04690 A38 2.02670 -0.00058 -0.00151 -0.00310 -0.00497 2.02172 A39 2.08514 -0.00068 0.00392 -0.00556 -0.00173 2.08341 A40 1.97446 0.00133 -0.00514 0.01251 0.00718 1.98164 D1 -0.00138 0.00006 0.00053 0.00269 0.00321 0.00184 D2 3.14007 0.00001 0.00026 0.00130 0.00157 -3.14154 D3 3.13995 0.00008 0.00039 0.00261 0.00297 -3.14026 D4 -0.00178 0.00003 0.00012 0.00122 0.00133 -0.00045 D5 0.00294 0.00004 0.00005 0.00065 0.00066 0.00360 D6 -3.13741 -0.00001 0.00031 -0.00280 -0.00254 -3.13994 D7 -3.13840 0.00002 0.00019 0.00073 0.00091 -3.13749 D8 0.00445 -0.00003 0.00045 -0.00272 -0.00229 0.00215 D9 -0.00157 -0.00003 0.00041 -0.00079 -0.00035 -0.00192 D10 3.13988 -0.00007 -0.00019 -0.00294 -0.00310 3.13678 D11 3.14017 0.00001 0.00068 0.00059 0.00128 3.14145 D12 -0.00157 -0.00003 0.00008 -0.00155 -0.00147 -0.00303 D13 0.00293 -0.00009 -0.00193 -0.00438 -0.00628 -0.00336 D14 3.12068 -0.00017 -0.00077 -0.00799 -0.00874 3.11194 D15 -3.13853 -0.00005 -0.00132 -0.00225 -0.00355 3.14111 D16 -0.02078 -0.00013 -0.00016 -0.00586 -0.00601 -0.02679 D17 -0.00137 0.00018 0.00246 0.00765 0.01010 0.00873 D18 3.12039 0.00032 0.00101 0.02232 0.02331 -3.13949 D19 -3.11948 0.00024 0.00130 0.01113 0.01243 -3.10705 D20 0.00228 0.00038 -0.00014 0.02580 0.02564 0.02791 D21 2.54691 -0.00013 -0.00068 -0.00837 -0.00904 2.53787 D22 0.40432 -0.00034 -0.00283 -0.01129 -0.01410 0.39022 D23 -1.63036 0.00006 -0.00181 -0.00499 -0.00680 -1.63716 D24 -0.61868 -0.00022 0.00042 -0.01203 -0.01159 -0.63027 D25 -2.76128 -0.00043 -0.00172 -0.01495 -0.01664 -2.77792 D26 1.48723 -0.00003 -0.00070 -0.00865 -0.00934 1.47789 D27 -0.00156 -0.00016 -0.00153 -0.00586 -0.00740 -0.00896 D28 3.13879 -0.00011 -0.00178 -0.00241 -0.00422 3.13457 D29 -3.12316 -0.00029 -0.00007 -0.02061 -0.02070 3.13932 D30 0.01719 -0.00024 -0.00032 -0.01716 -0.01752 -0.00034 D31 0.31540 -0.00020 0.00253 -0.02127 -0.01870 0.29671 D32 1.50184 0.00002 0.00499 -0.02190 -0.01708 1.48476 D33 -2.35975 -0.00027 -0.00765 -0.01394 -0.02141 -2.38116 D34 -2.84618 -0.00005 0.00108 -0.00644 -0.00535 -2.85154 D35 -1.65975 0.00017 0.00353 -0.00707 -0.00374 -1.66349 D36 0.76185 -0.00012 -0.00911 0.00090 -0.00807 0.75378 D37 0.90607 -0.00045 -0.00263 -0.01202 -0.01463 0.89144 D38 -1.18219 0.00034 0.00050 -0.00372 -0.00316 -1.18535 D39 3.05593 -0.00062 0.00020 -0.01829 -0.01809 3.03785 D40 3.04765 -0.00015 -0.00185 -0.00865 -0.01051 3.03714 D41 0.95939 0.00064 0.00127 -0.00035 0.00096 0.96035 D42 -1.08567 -0.00032 0.00098 -0.01492 -0.01396 -1.09963 D43 -1.19702 -0.00051 -0.00289 -0.01538 -0.01826 -1.21528 D44 2.99791 0.00028 0.00024 -0.00708 -0.00679 2.99112 D45 0.95285 -0.00068 -0.00006 -0.02165 -0.02172 0.93113 D46 -0.62616 0.00085 0.00392 0.01704 0.02094 -0.60522 D47 -1.80202 -0.00108 0.00177 0.00805 0.00990 -1.79212 D48 2.01899 0.00046 0.00560 0.03092 0.03659 2.05557 D49 1.46783 0.00101 0.00140 0.01846 0.01982 1.48765 D50 0.29197 -0.00093 -0.00076 0.00946 0.00878 0.30075 D51 -2.17021 0.00062 0.00307 0.03234 0.03546 -2.13475 D52 -2.77042 0.00080 0.00139 0.01766 0.01900 -2.75142 D53 2.33691 -0.00113 -0.00076 0.00866 0.00795 2.34486 D54 -0.12527 0.00041 0.00307 0.03154 0.03464 -0.09063 D55 0.02145 -0.00010 -0.00444 0.00086 -0.00369 0.01777 D56 2.68078 0.00002 0.00423 -0.00593 -0.00162 2.67916 D57 -2.61376 -0.00050 -0.00724 -0.01630 -0.02354 -2.63730 D58 0.04557 -0.00038 0.00143 -0.02308 -0.02147 0.02410 Item Value Threshold Converged? Maximum Force 0.004531 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.060146 0.001800 NO RMS Displacement 0.016029 0.001200 NO Predicted change in Energy=-2.470921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.650871 0.492605 -0.040293 2 6 0 -2.672164 -0.902489 0.024053 3 6 0 -1.473736 -1.617300 0.085252 4 6 0 -0.240527 -0.957843 0.081081 5 6 0 -0.224606 0.448406 0.009599 6 6 0 -1.426520 1.161356 -0.045029 7 6 0 1.067029 -1.720097 0.185403 8 6 0 2.190136 -1.060100 -0.635290 9 6 0 2.309475 0.423949 -0.309455 10 6 0 1.082233 1.169430 0.001304 11 8 0 1.745214 1.328101 -1.277640 12 1 0 -3.578722 1.054542 -0.086823 13 1 0 -3.619423 -1.433899 0.028317 14 1 0 -1.494745 -2.702703 0.139753 15 1 0 -1.398698 2.247042 -0.093309 16 1 0 0.923232 -2.756501 -0.135157 17 1 0 1.371290 -1.762760 1.240648 18 1 0 1.963049 -1.152370 -1.702735 19 1 0 3.142828 -1.568737 -0.457983 20 1 0 3.249711 0.766571 0.124191 21 1 0 1.140415 2.055597 0.635215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.419320 1.396757 0.000000 4 C 2.815722 2.432936 1.398465 0.000000 5 C 2.427181 2.795652 2.415200 1.408154 0.000000 6 C 1.395094 2.411609 2.782109 2.431766 1.398527 7 C 4.332410 3.830938 2.544815 1.517109 2.530145 8 C 5.118619 4.909332 3.775395 2.536093 2.919323 9 C 4.968118 5.165984 4.316848 2.926496 2.554204 10 C 3.794192 4.288225 3.782313 2.506262 1.492573 11 O 4.642698 5.116949 4.571050 3.318860 2.512178 12 H 1.085747 2.159656 3.405777 3.901465 3.409809 13 H 2.157364 1.086146 2.154263 3.412675 3.881779 14 H 3.402798 2.154175 1.086973 2.149661 3.399953 15 H 2.156107 3.399270 3.869192 3.412192 2.150389 16 H 4.831139 4.048405 2.663046 2.153199 3.407333 17 H 4.785944 4.309256 3.074129 2.142532 2.991925 18 H 5.172805 4.952720 3.901864 2.841757 3.206306 19 H 6.163647 5.872851 4.648669 3.480068 3.953114 20 H 5.909228 6.153405 5.291059 3.893228 3.490736 21 H 4.156093 4.864109 4.541632 3.360786 2.199486 6 7 8 9 10 6 C 0.000000 7 C 3.817546 0.000000 8 C 4.285262 1.539644 0.000000 9 C 3.817243 2.526953 1.524077 0.000000 10 C 2.509194 2.895426 2.569729 1.469162 0.000000 11 O 3.406909 3.448470 2.512782 1.439883 1.449282 12 H 2.155257 5.418094 6.168650 5.926051 4.663204 13 H 3.398463 4.697810 5.859272 6.222340 5.374349 14 H 3.869076 2.744136 4.108185 4.944677 4.653321 15 H 1.087115 4.679283 4.910260 4.137745 2.706514 16 H 4.569361 1.094335 2.175536 3.473804 3.931519 17 H 4.246311 1.099062 2.164113 2.839842 3.196446 18 H 4.426114 2.165694 1.095226 2.132140 3.011701 19 H 5.338809 2.178485 1.094428 2.165026 3.457536 20 H 4.695915 3.309284 2.244156 1.090634 2.208021 21 H 2.802063 3.803102 3.524721 2.218417 1.091109 11 12 13 14 15 11 O 0.000000 12 H 5.462342 0.000000 13 H 6.173613 2.491436 0.000000 14 H 5.362249 4.302463 2.477203 0.000000 15 H 3.482998 2.484874 4.300667 4.956159 0.000000 16 H 4.320289 5.898642 4.734101 2.434149 5.516208 17 H 4.004374 5.848247 5.146368 3.210860 5.052799 18 H 2.526043 6.180037 5.851478 4.213625 5.044561 19 H 3.319162 7.224859 6.781055 4.811471 5.942947 20 H 2.131656 6.837759 7.213616 5.877581 4.883319 21 H 2.134021 4.877879 5.933040 5.461773 2.648489 16 17 18 19 20 16 H 0.000000 17 H 1.755312 0.000000 18 H 2.472197 3.063700 0.000000 19 H 2.538033 2.461979 1.764836 0.000000 20 H 4.229870 3.342522 2.945418 2.409152 0.000000 21 H 4.878210 3.872944 4.053860 4.282585 2.524255 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 2.613859 -0.909987 -0.087219 2 6 0 2.785622 0.472083 -0.193337 3 6 0 1.683738 1.323389 -0.083510 4 6 0 0.398785 0.814645 0.130449 5 6 0 0.230289 -0.579824 0.230260 6 6 0 1.336624 -1.428996 0.126298 7 6 0 -0.800537 1.730053 0.289431 8 6 0 -2.079147 1.120868 -0.314352 9 6 0 -2.307901 -0.296039 0.198344 10 6 0 -1.134140 -1.141274 0.455832 11 8 0 -1.964790 -1.357628 -0.711914 12 1 0 3.466198 -1.577405 -0.170389 13 1 0 3.775302 0.887529 -0.359619 14 1 0 1.822312 2.398618 -0.162194 15 1 0 1.192078 -2.503051 0.211921 16 1 0 -0.592771 2.702634 -0.167175 17 1 0 -0.964281 1.920070 1.359486 18 1 0 -1.979288 1.071739 -1.403909 19 1 0 -2.945075 1.752488 -0.093000 20 1 0 -3.216502 -0.479131 0.773151 21 1 0 -1.202809 -1.941973 1.193860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2685656 0.9868820 0.7293548 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 582.2055163541 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 = 582.1896114332 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 -0.001089 -0.000016 -0.002055 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 5.33D-15 for 267. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1379 309. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 267. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1629 992. Error on total polarization charges = 0.00684 SCF Done: E(RB3LYP) = -462.309859531 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 0.000122506 -0.000078168 0.000014514 2 6 0.000309450 0.000102130 0.000042245 3 6 -0.000243685 -0.000153598 0.000042300 4 6 0.000507526 -0.000481590 -0.000092527 5 6 -0.000051347 0.000060373 -0.000085018 6 6 -0.000273529 0.000143474 -0.000087384 7 6 -0.000256528 0.000767341 -0.000509989 8 6 -0.000107134 -0.000633065 -0.000093919 9 6 0.001668352 -0.001217081 -0.000061454 10 6 -0.001226479 0.001200097 0.002792565 11 8 -0.000222394 0.000433510 -0.001783468 12 1 -0.000082818 -0.000055742 0.000054442 13 1 0.000024917 -0.000030364 -0.000077133 14 1 -0.000115725 -0.000088013 -0.000018270 15 1 0.000050885 -0.000033183 0.000059202 16 1 -0.000006460 -0.000226325 -0.000014242 17 1 -0.000032982 0.000126161 -0.000008186 18 1 0.000351390 0.000146875 -0.000021867 19 1 -0.000248025 0.000005950 0.000477735 20 1 -0.000150248 -0.000074367 -0.000188169 21 1 -0.000017672 0.000085584 -0.000441379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792565 RMS 0.000582998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227783 RMS 0.000245025 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= 1.19D-01 DXNew= 8.4853D-01 3.5836D-01 Trust test= 1.12D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00651 0.00951 0.01219 0.01542 0.01837 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 --- 0.11556 0.13581 0.14669 0.15199 0.15984 Eigenvalues --- 0.16000 0.16002 0.16021 0.17989 0.20097 Eigenvalues --- 0.22007 0.22578 0.22817 0.24295 0.27182 Eigenvalues --- 0.27829 0.29739 0.30118 0.30937 0.31951 Eigenvalues --- 0.33985 0.34004 0.34125 0.34155 0.35059 Eigenvalues --- 0.35132 0.35175 0.35187 0.35361 0.36081 Eigenvalues --- 0.38413 0.40193 0.41636 0.44402 0.45849 Eigenvalues --- 0.46145 0.46680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.86645490D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14448 -0.14448 Iteration 1 RMS(Cart)= 0.01108570 RMS(Int)= 0.00006703 Iteration 2 RMS(Cart)= 0.00007945 RMS(Int)= 0.00001689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63946 -0.00007 0.00020 -0.00016 0.00005 2.63950 R2 2.63635 -0.00005 0.00016 -0.00017 -0.00001 2.63634 R3 2.05176 0.00004 -0.00006 0.00011 0.00005 2.05181 R4 2.63949 -0.00024 -0.00024 -0.00056 -0.00079 2.63869 R5 2.05252 -0.00001 -0.00007 -0.00004 -0.00011 2.05240 R6 2.64272 0.00017 0.00022 0.00037 0.00059 2.64331 R7 2.05408 0.00009 0.00016 0.00026 0.00042 2.05450 R8 2.66103 0.00045 -0.00033 0.00070 0.00038 2.66140 R9 2.86692 -0.00045 -0.00024 -0.00197 -0.00221 2.86471 R10 2.64283 0.00014 -0.00033 0.00033 0.00000 2.64283 R11 2.82055 0.00027 -0.00028 0.00045 0.00017 2.82073 R12 2.05435 -0.00003 -0.00007 -0.00012 -0.00019 2.05416 R13 2.90950 -0.00037 0.00024 -0.00121 -0.00097 2.90853 R14 2.06799 0.00022 -0.00015 0.00069 0.00054 2.06853 R15 2.07693 -0.00002 0.00013 -0.00004 0.00009 2.07702 R16 2.88009 0.00004 0.00058 0.00127 0.00184 2.88193 R17 2.06968 -0.00006 0.00010 -0.00026 -0.00016 2.06952 R18 2.06817 -0.00014 -0.00038 -0.00048 -0.00086 2.06731 R19 2.77631 0.00120 -0.00251 0.00505 0.00251 2.77882 R20 2.72099 0.00115 0.00035 0.00231 0.00269 2.72368 R21 2.06100 -0.00023 0.00009 -0.00048 -0.00039 2.06060 R22 2.73875 0.00123 0.00231 0.00382 0.00614 2.74489 R23 2.06190 -0.00019 0.00033 -0.00049 -0.00017 2.06173 A1 2.08556 0.00008 -0.00009 0.00005 -0.00003 2.08553 A2 2.10122 -0.00012 -0.00014 -0.00062 -0.00076 2.10045 A3 2.09641 0.00005 0.00023 0.00057 0.00080 2.09721 A4 2.09451 0.00022 -0.00001 0.00085 0.00084 2.09535 A5 2.09689 -0.00008 0.00028 -0.00020 0.00008 2.09697 A6 2.09178 -0.00014 -0.00027 -0.00064 -0.00092 2.09086 A7 2.11199 -0.00013 0.00034 -0.00056 -0.00023 2.11176 A8 2.09052 -0.00006 -0.00012 -0.00041 -0.00053 2.08999 A9 2.08067 0.00019 -0.00022 0.00097 0.00076 2.08143 A10 2.07264 -0.00002 -0.00074 -0.00016 -0.00089 2.07174 A11 2.12104 -0.00010 0.00080 -0.00045 0.00036 2.12140 A12 2.08921 0.00012 -0.00006 0.00046 0.00036 2.08957 A13 2.09597 -0.00004 0.00089 0.00037 0.00126 2.09722 A14 2.08587 -0.00006 -0.00061 -0.00037 -0.00102 2.08485 A15 2.10132 0.00010 -0.00026 0.00004 -0.00022 2.10111 A16 2.10567 -0.00011 -0.00040 -0.00054 -0.00094 2.10472 A17 2.09594 0.00011 0.00083 0.00078 0.00161 2.09755 A18 2.08157 -0.00001 -0.00043 -0.00023 -0.00066 2.08091 A19 1.95699 0.00035 0.00104 0.00463 0.00560 1.96260 A20 1.92032 -0.00006 -0.00015 0.00063 0.00048 1.92080 A21 1.90088 -0.00019 0.00005 -0.00302 -0.00295 1.89793 A22 1.92377 -0.00015 0.00009 0.00044 0.00054 1.92431 A23 1.90338 -0.00003 -0.00029 -0.00232 -0.00259 1.90079 A24 1.85549 0.00006 -0.00083 -0.00074 -0.00157 1.85392 A25 1.93967 -0.00008 -0.00076 0.00125 0.00043 1.94010 A26 1.90939 0.00011 0.00101 0.00293 0.00394 1.91333 A27 1.92773 -0.00005 0.00089 -0.00334 -0.00242 1.92531 A28 1.88246 -0.00008 -0.00148 -0.00089 -0.00235 1.88011 A29 1.92810 0.00005 -0.00047 -0.00110 -0.00155 1.92654 A30 1.87469 0.00005 0.00084 0.00126 0.00209 1.87678 A31 2.06452 0.00018 0.00105 0.00254 0.00354 2.06805 A32 2.02306 -0.00011 -0.00112 0.00003 -0.00108 2.02198 A33 2.04700 -0.00002 0.00107 -0.00062 0.00044 2.04744 A34 2.06762 -0.00019 -0.00091 -0.00179 -0.00270 2.06492 A35 1.99098 0.00015 -0.00212 0.00012 -0.00202 1.98896 A36 2.07995 -0.00041 0.00119 0.00053 0.00166 2.08162 A37 2.04690 -0.00043 -0.00111 -0.00636 -0.00746 2.03944 A38 2.02172 0.00033 -0.00072 0.00206 0.00130 2.02302 A39 2.08341 0.00016 -0.00025 0.00386 0.00359 2.08700 A40 1.98164 0.00013 0.00104 -0.00365 -0.00265 1.97899 D1 0.00184 0.00001 0.00046 0.00208 0.00254 0.00437 D2 -3.14154 0.00004 0.00023 0.00218 0.00241 -3.13913 D3 -3.14026 0.00002 0.00043 0.00161 0.00203 -3.13823 D4 -0.00045 0.00005 0.00019 0.00171 0.00190 0.00145 D5 0.00360 -0.00003 0.00010 -0.00204 -0.00195 0.00165 D6 -3.13994 0.00004 -0.00037 -0.00070 -0.00107 -3.14101 D7 -3.13749 -0.00005 0.00013 -0.00157 -0.00145 -3.13893 D8 0.00215 0.00002 -0.00033 -0.00023 -0.00056 0.00159 D9 -0.00192 -0.00001 -0.00005 -0.00127 -0.00132 -0.00324 D10 3.13678 0.00003 -0.00045 -0.00153 -0.00197 3.13481 D11 3.14145 -0.00004 0.00018 -0.00138 -0.00119 3.14026 D12 -0.00303 0.00000 -0.00021 -0.00164 -0.00184 -0.00488 D13 -0.00336 0.00004 -0.00091 0.00040 -0.00050 -0.00386 D14 3.11194 0.00005 -0.00126 -0.00622 -0.00747 3.10447 D15 3.14111 0.00000 -0.00051 0.00066 0.00015 3.14126 D16 -0.02679 0.00000 -0.00087 -0.00596 -0.00682 -0.03360 D17 0.00873 -0.00007 0.00146 -0.00035 0.00110 0.00984 D18 -3.13949 -0.00004 0.00337 0.00634 0.00971 -3.12978 D19 -3.10705 -0.00007 0.00180 0.00616 0.00794 -3.09911 D20 0.02791 -0.00004 0.00370 0.01286 0.01655 0.04446 D21 2.53787 -0.00011 -0.00131 0.00158 0.00027 2.53814 D22 0.39022 -0.00012 -0.00204 -0.00268 -0.00472 0.38550 D23 -1.63716 -0.00006 -0.00098 -0.00041 -0.00140 -1.63856 D24 -0.63027 -0.00011 -0.00167 -0.00512 -0.00678 -0.63705 D25 -2.77792 -0.00011 -0.00240 -0.00938 -0.01177 -2.78970 D26 1.47789 -0.00005 -0.00135 -0.00711 -0.00846 1.46943 D27 -0.00896 0.00006 -0.00107 0.00118 0.00012 -0.00884 D28 3.13457 -0.00001 -0.00061 -0.00015 -0.00075 3.13381 D29 3.13932 0.00004 -0.00299 -0.00557 -0.00856 3.13076 D30 -0.00034 -0.00003 -0.00253 -0.00690 -0.00944 -0.00978 D31 0.29671 -0.00001 -0.00270 -0.00783 -0.01053 0.28618 D32 1.48476 -0.00033 -0.00247 -0.01119 -0.01371 1.47105 D33 -2.38116 -0.00022 -0.00309 -0.02314 -0.02623 -2.40739 D34 -2.85154 0.00002 -0.00077 -0.00112 -0.00189 -2.85343 D35 -1.66349 -0.00031 -0.00054 -0.00448 -0.00507 -1.66856 D36 0.75378 -0.00020 -0.00117 -0.01642 -0.01759 0.73619 D37 0.89144 -0.00006 -0.00211 -0.01013 -0.01225 0.87919 D38 -1.18535 0.00002 -0.00046 -0.01167 -0.01212 -1.19747 D39 3.03785 -0.00008 -0.00261 -0.01301 -0.01563 3.02221 D40 3.03714 0.00000 -0.00152 -0.00575 -0.00727 3.02987 D41 0.96035 0.00008 0.00014 -0.00729 -0.00715 0.95321 D42 -1.09963 -0.00002 -0.00202 -0.00863 -0.01066 -1.11029 D43 -1.21528 -0.00002 -0.00264 -0.00774 -0.01037 -1.22565 D44 2.99112 0.00005 -0.00098 -0.00928 -0.01025 2.98087 D45 0.93113 -0.00005 -0.00314 -0.01062 -0.01376 0.91738 D46 -0.60522 0.00025 0.00303 0.01660 0.01962 -0.58560 D47 -1.79212 0.00021 0.00143 0.01576 0.01721 -1.77491 D48 2.05557 0.00013 0.00529 0.01635 0.02164 2.07721 D49 1.48765 0.00029 0.00286 0.02037 0.02323 1.51087 D50 0.30075 0.00025 0.00127 0.01953 0.02081 0.32156 D51 -2.13475 0.00017 0.00512 0.02012 0.02524 -2.10951 D52 -2.75142 0.00033 0.00274 0.02077 0.02351 -2.72791 D53 2.34486 0.00030 0.00115 0.01992 0.02110 2.36596 D54 -0.09063 0.00021 0.00500 0.02052 0.02552 -0.06511 D55 0.01777 -0.00013 -0.00053 -0.00734 -0.00791 0.00986 D56 2.67916 0.00013 -0.00023 0.00799 0.00774 2.68690 D57 -2.63730 -0.00005 -0.00340 -0.00743 -0.01084 -2.64813 D58 0.02410 0.00021 -0.00310 0.00790 0.00481 0.02891 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.049891 0.001800 NO RMS Displacement 0.011077 0.001200 NO Predicted change in Energy=-4.667244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.651748 0.494157 -0.031973 2 6 0 -2.672533 -0.901490 0.019874 3 6 0 -1.474820 -1.617145 0.075360 4 6 0 -0.241155 -0.957865 0.076247 5 6 0 -0.226098 0.449082 0.015122 6 6 0 -1.427572 1.163236 -0.033105 7 6 0 1.065103 -1.719541 0.184006 8 6 0 2.196102 -1.064634 -0.628922 9 6 0 2.309016 0.423527 -0.315209 10 6 0 1.081324 1.169121 -0.000247 11 8 0 1.734000 1.316570 -1.289479 12 1 0 -3.580284 1.055506 -0.072082 13 1 0 -3.619493 -1.433324 0.018970 14 1 0 -1.496965 -2.703117 0.121967 15 1 0 -1.398343 2.249138 -0.072646 16 1 0 0.921861 -2.757185 -0.133752 17 1 0 1.363868 -1.760549 1.240937 18 1 0 1.985509 -1.164713 -1.698956 19 1 0 3.146693 -1.568826 -0.431582 20 1 0 3.250671 0.775773 0.106970 21 1 0 1.139464 2.065079 0.619598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.419562 1.396337 0.000000 4 C 2.816209 2.432684 1.398778 0.000000 5 C 2.426525 2.794478 2.415000 1.408354 0.000000 6 C 1.395089 2.411602 2.782897 2.432819 1.398528 7 C 4.331522 3.829630 2.544306 1.515940 2.529555 8 C 5.127166 4.914383 3.778485 2.539466 2.928000 9 C 4.969345 5.165634 4.316746 2.926577 2.556673 10 C 3.793732 4.287105 3.781913 2.505768 1.492664 11 O 4.635997 5.104089 4.556972 3.307491 2.509284 12 H 1.085772 2.159237 3.405552 3.901979 3.409680 13 H 2.157385 1.086086 2.153275 3.412112 3.880540 14 H 3.402908 2.153658 1.087197 2.150594 3.400423 15 H 2.156997 3.399791 3.869871 3.412641 2.149898 16 H 4.832418 4.048070 2.662235 2.152733 3.408830 17 H 4.777988 4.303662 3.072016 2.139370 2.985479 18 H 5.199503 4.972023 3.914942 2.855200 3.230109 19 H 6.167455 5.874737 4.649484 3.479753 3.955656 20 H 5.910767 6.156715 5.296916 3.898627 3.493292 21 H 4.155193 4.867393 4.548565 3.367421 2.200363 6 7 8 9 10 6 C 0.000000 7 C 3.817193 0.000000 8 C 4.295278 1.539128 0.000000 9 C 3.819534 2.527702 1.525053 0.000000 10 C 2.509118 2.894578 2.574417 1.470490 0.000000 11 O 3.405514 3.440428 2.513962 1.441309 1.452531 12 H 2.155758 5.417203 6.178325 5.928100 4.663545 13 H 3.398434 4.696232 5.863177 6.221478 5.373153 14 H 3.870083 2.745080 4.109405 4.944949 4.653680 15 H 1.087015 4.678124 4.920423 4.139590 2.705628 16 H 4.571615 1.094621 2.175687 3.474774 3.931811 17 H 4.238377 1.099111 2.161779 2.843428 3.194266 18 H 4.454607 2.168070 1.095143 2.131178 3.024888 19 H 5.342924 2.175932 1.093972 2.164420 3.456610 20 H 4.696351 3.318017 2.245162 1.090425 2.207326 21 H 2.798038 3.810330 3.531343 2.221803 1.091022 11 12 13 14 15 11 O 0.000000 12 H 5.458189 0.000000 13 H 6.159046 2.490803 0.000000 14 H 5.346887 4.301758 2.475502 0.000000 15 H 3.487397 2.487092 4.301445 4.957059 0.000000 16 H 4.311699 5.899977 4.732846 2.432907 5.518184 17 H 4.001083 5.839419 5.141417 3.213237 5.043104 18 H 2.527388 6.209198 5.868516 4.220199 5.074417 19 H 3.325236 7.229701 6.782524 4.812130 5.946682 20 H 2.131390 6.839025 7.217133 5.885827 4.880205 21 H 2.135020 4.875826 5.936939 5.471206 2.636957 16 17 18 19 20 16 H 0.000000 17 H 1.754544 0.000000 18 H 2.473293 3.063402 0.000000 19 H 2.539838 2.452049 1.765755 0.000000 20 H 4.238290 3.358398 2.937259 2.407903 0.000000 21 H 4.885603 3.882248 4.064854 4.282431 2.526320 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 2.616929 -0.903887 -0.082564 2 6 0 2.782624 0.478177 -0.198306 3 6 0 1.678510 1.326263 -0.091357 4 6 0 0.395441 0.814173 0.127908 5 6 0 0.233108 -0.580676 0.235177 6 6 0 1.341998 -1.426941 0.134782 7 6 0 -0.804656 1.725469 0.293375 8 6 0 -2.088470 1.120644 -0.302378 9 6 0 -2.308243 -0.304038 0.195386 10 6 0 -1.130846 -1.146183 0.453979 11 8 0 -1.952120 -1.353617 -0.725990 12 1 0 3.472619 -1.567521 -0.161840 13 1 0 3.770039 0.896696 -0.369872 14 1 0 1.814124 2.401650 -0.175920 15 1 0 1.200289 -2.500717 0.227114 16 1 0 -0.600214 2.701173 -0.158731 17 1 0 -0.962336 1.910705 1.365228 18 1 0 -2.005454 1.083382 -1.393734 19 1 0 -2.951801 1.746806 -0.058748 20 1 0 -3.219513 -0.501471 0.760748 21 1 0 -1.199160 -1.959771 1.177675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2678637 0.9868575 0.7297748 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 582.1269714147 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 = 582.1110751038 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 -0.001039 -0.000011 -0.001330 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 4.88D-15 for 1620. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1626 982. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1591 1031. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309925991 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 0.000025387 -0.000067124 -0.000014806 2 6 0.000004412 0.000200664 0.000026010 3 6 0.000265148 -0.000288314 0.000036578 4 6 -0.000276396 -0.000044564 0.000040854 5 6 0.000561025 -0.000206078 -0.000221229 6 6 -0.000119029 -0.000105824 0.000073014 7 6 0.000007305 0.000002989 -0.000305647 8 6 -0.000449759 0.000450647 0.000126934 9 6 0.000770422 -0.000388064 -0.000379697 10 6 -0.000969318 0.001130931 0.000862697 11 8 -0.000185371 -0.000225294 -0.000132967 12 1 -0.000025714 0.000000836 0.000007324 13 1 -0.000059874 0.000014864 -0.000022076 14 1 -0.000026925 0.000059370 -0.000029754 15 1 -0.000075596 0.000021544 0.000002997 16 1 0.000021178 -0.000048132 -0.000085226 17 1 -0.000036795 0.000103312 0.000024137 18 1 0.000290029 -0.000112982 -0.000013230 19 1 0.000014532 -0.000115915 0.000290523 20 1 0.000044182 -0.000188783 -0.000137265 21 1 0.000221159 -0.000194082 -0.000149170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130931 RMS 0.000297776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600621 RMS 0.000121442 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= -6.65D-05 DEPred=-4.67D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 8.4853D-01 2.7556D-01 Trust test= 1.42D+00 RLast= 9.19D-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 0.02413 0.02853 0.03806 0.04091 Eigenvalues --- 0.05336 0.05875 0.08089 0.08351 0.09369 Eigenvalues --- 0.11589 0.13948 0.14682 0.15401 0.15996 Eigenvalues --- 0.16000 0.16003 0.16111 0.17185 0.20441 Eigenvalues --- 0.22007 0.22621 0.23257 0.24491 0.27008 Eigenvalues --- 0.28198 0.30147 0.30426 0.30951 0.32135 Eigenvalues --- 0.33988 0.34007 0.34133 0.34290 0.35064 Eigenvalues --- 0.35159 0.35185 0.35191 0.35422 0.36106 Eigenvalues --- 0.38234 0.39769 0.41611 0.44399 0.45859 Eigenvalues --- 0.46350 0.47017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.29253189D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70170 -0.73447 0.03277 Iteration 1 RMS(Cart)= 0.01215970 RMS(Int)= 0.00008901 Iteration 2 RMS(Cart)= 0.00010455 RMS(Int)= 0.00002122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 -0.00012 -0.00001 -0.00031 -0.00032 2.63918 R2 2.63634 -0.00005 -0.00004 -0.00009 -0.00013 2.63620 R3 2.05181 0.00002 0.00005 0.00002 0.00007 2.05188 R4 2.63869 0.00012 -0.00050 0.00054 0.00004 2.63873 R5 2.05240 0.00004 -0.00006 0.00018 0.00011 2.05252 R6 2.64331 -0.00008 0.00036 -0.00033 0.00003 2.64334 R7 2.05450 -0.00006 0.00026 -0.00034 -0.00008 2.05443 R8 2.66140 0.00014 0.00034 -0.00019 0.00016 2.66156 R9 2.86471 -0.00012 -0.00150 -0.00013 -0.00163 2.86308 R10 2.64283 0.00013 0.00008 0.00018 0.00025 2.64309 R11 2.82073 0.00004 0.00018 -0.00046 -0.00026 2.82046 R12 2.05416 0.00002 -0.00012 0.00011 -0.00001 2.05415 R13 2.90853 -0.00022 -0.00074 -0.00030 -0.00105 2.90748 R14 2.06853 0.00007 0.00041 -0.00007 0.00034 2.06888 R15 2.07702 0.00001 0.00004 0.00014 0.00018 2.07720 R16 2.88193 -0.00027 0.00116 -0.00097 0.00018 2.88212 R17 2.06952 -0.00003 -0.00013 -0.00001 -0.00015 2.06937 R18 2.06731 0.00012 -0.00052 0.00058 0.00007 2.06737 R19 2.77882 0.00060 0.00233 0.00069 0.00300 2.78182 R20 2.72368 0.00013 0.00181 -0.00113 0.00070 2.72438 R21 2.06060 -0.00008 -0.00030 0.00003 -0.00027 2.06034 R22 2.74489 0.00018 0.00378 0.00024 0.00403 2.74892 R23 2.06173 -0.00023 -0.00019 -0.00065 -0.00084 2.06090 A1 2.08553 0.00004 -0.00001 -0.00003 -0.00004 2.08549 A2 2.10045 -0.00003 -0.00050 0.00013 -0.00037 2.10008 A3 2.09721 -0.00001 0.00051 -0.00010 0.00041 2.09762 A4 2.09535 0.00004 0.00059 -0.00026 0.00033 2.09567 A5 2.09697 -0.00007 -0.00001 -0.00033 -0.00034 2.09663 A6 2.09086 0.00003 -0.00058 0.00060 0.00002 2.09088 A7 2.11176 -0.00011 -0.00024 -0.00012 -0.00036 2.11140 A8 2.08999 0.00002 -0.00035 0.00014 -0.00020 2.08979 A9 2.08143 0.00009 0.00058 -0.00003 0.00056 2.08199 A10 2.07174 0.00017 -0.00046 0.00070 0.00025 2.07199 A11 2.12140 -0.00010 0.00007 -0.00063 -0.00054 2.12086 A12 2.08957 -0.00007 0.00027 -0.00010 0.00010 2.08967 A13 2.09722 -0.00021 0.00068 -0.00094 -0.00026 2.09697 A14 2.08485 0.00018 -0.00058 0.00169 0.00107 2.08592 A15 2.10111 0.00003 -0.00009 -0.00075 -0.00083 2.10027 A16 2.10472 0.00007 -0.00057 0.00063 0.00006 2.10478 A17 2.09755 -0.00011 0.00094 -0.00093 0.00001 2.09756 A18 2.08091 0.00004 -0.00037 0.00030 -0.00007 2.08084 A19 1.96260 0.00006 0.00370 0.00193 0.00555 1.96815 A20 1.92080 0.00003 0.00037 0.00048 0.00087 1.92166 A21 1.89793 -0.00009 -0.00208 -0.00164 -0.00370 1.89423 A22 1.92431 -0.00006 0.00036 -0.00043 -0.00006 1.92425 A23 1.90079 0.00000 -0.00175 -0.00087 -0.00260 1.89818 A24 1.85392 0.00006 -0.00092 0.00040 -0.00053 1.85338 A25 1.94010 0.00015 0.00047 0.00301 0.00338 1.94348 A26 1.91333 -0.00005 0.00254 0.00099 0.00356 1.91689 A27 1.92531 -0.00009 -0.00190 -0.00254 -0.00441 1.92090 A28 1.88011 0.00003 -0.00131 0.00132 0.00001 1.88012 A29 1.92654 -0.00004 -0.00098 -0.00157 -0.00252 1.92402 A30 1.87678 0.00001 0.00128 -0.00123 0.00003 1.87681 A31 2.06805 0.00005 0.00225 0.00115 0.00332 2.07137 A32 2.02198 0.00000 -0.00051 0.00014 -0.00036 2.02161 A33 2.04744 -0.00016 0.00007 -0.00152 -0.00143 2.04601 A34 2.06492 0.00009 -0.00169 0.00107 -0.00057 2.06435 A35 1.98896 0.00018 -0.00094 -0.00031 -0.00126 1.98770 A36 2.08162 -0.00032 0.00090 -0.00030 0.00052 2.08214 A37 2.03944 -0.00020 -0.00498 -0.00198 -0.00696 2.03249 A38 2.02302 0.00040 0.00107 0.00263 0.00369 2.02671 A39 2.08700 -0.00009 0.00257 -0.00360 -0.00104 2.08596 A40 1.97899 0.00006 -0.00209 0.00272 0.00060 1.97959 D1 0.00437 0.00000 0.00168 0.00005 0.00172 0.00610 D2 -3.13913 0.00001 0.00164 -0.00005 0.00159 -3.13754 D3 -3.13823 0.00000 0.00133 -0.00005 0.00128 -3.13696 D4 0.00145 0.00001 0.00129 -0.00015 0.00115 0.00260 D5 0.00165 0.00000 -0.00139 0.00087 -0.00052 0.00112 D6 -3.14101 0.00001 -0.00067 -0.00073 -0.00139 3.14078 D7 -3.13893 -0.00001 -0.00104 0.00097 -0.00008 -3.13901 D8 0.00159 0.00000 -0.00032 -0.00063 -0.00095 0.00064 D9 -0.00324 0.00001 -0.00091 0.00044 -0.00047 -0.00371 D10 3.13481 0.00002 -0.00128 -0.00022 -0.00150 3.13332 D11 3.14026 -0.00001 -0.00088 0.00054 -0.00034 3.13991 D12 -0.00488 0.00001 -0.00125 -0.00012 -0.00137 -0.00624 D13 -0.00386 0.00000 -0.00015 -0.00181 -0.00195 -0.00581 D14 3.10447 0.00001 -0.00495 -0.00306 -0.00801 3.09646 D15 3.14126 -0.00002 0.00022 -0.00115 -0.00093 3.14032 D16 -0.03360 0.00000 -0.00459 -0.00241 -0.00699 -0.04059 D17 0.00984 -0.00001 0.00044 0.00269 0.00313 0.01297 D18 -3.12978 -0.00001 0.00605 0.00264 0.00869 -3.12108 D19 -3.09911 -0.00002 0.00516 0.00394 0.00909 -3.09002 D20 0.04446 -0.00002 0.01077 0.00388 0.01465 0.05911 D21 2.53814 -0.00001 0.00049 0.00414 0.00465 2.54279 D22 0.38550 0.00001 -0.00285 0.00297 0.00012 0.38562 D23 -1.63856 -0.00003 -0.00076 0.00316 0.00239 -1.63617 D24 -0.63705 0.00001 -0.00438 0.00289 -0.00147 -0.63852 D25 -2.78970 0.00003 -0.00772 0.00172 -0.00599 -2.79569 D26 1.46943 -0.00001 -0.00563 0.00191 -0.00372 1.46571 D27 -0.00884 0.00001 0.00033 -0.00226 -0.00193 -0.01076 D28 3.13381 0.00000 -0.00039 -0.00068 -0.00107 3.13275 D29 3.13076 0.00001 -0.00533 -0.00220 -0.00753 3.12323 D30 -0.00978 0.00000 -0.00605 -0.00062 -0.00667 -0.01645 D31 0.28618 0.00001 -0.00677 -0.00441 -0.01119 0.27499 D32 1.47105 -0.00031 -0.00906 -0.00608 -0.01517 1.45588 D33 -2.40739 0.00005 -0.01770 -0.00059 -0.01831 -2.42569 D34 -2.85343 0.00001 -0.00115 -0.00447 -0.00562 -2.85905 D35 -1.66856 -0.00031 -0.00344 -0.00614 -0.00960 -1.67816 D36 0.73619 0.00005 -0.01208 -0.00065 -0.01274 0.72345 D37 0.87919 -0.00001 -0.00812 -0.00864 -0.01677 0.86241 D38 -1.19747 -0.00010 -0.00840 -0.01279 -0.02120 -1.21868 D39 3.02221 -0.00003 -0.01038 -0.01035 -0.02075 3.00147 D40 3.02987 0.00003 -0.00476 -0.00695 -0.01172 3.01815 D41 0.95321 -0.00006 -0.00505 -0.01110 -0.01614 0.93706 D42 -1.11029 0.00001 -0.00702 -0.00866 -0.01569 -1.12598 D43 -1.22565 0.00007 -0.00668 -0.00722 -0.01390 -1.23955 D44 2.98087 -0.00003 -0.00697 -0.01137 -0.01832 2.96255 D45 0.91738 0.00005 -0.00894 -0.00893 -0.01787 0.89951 D46 -0.58560 0.00010 0.01308 0.00858 0.02167 -0.56393 D47 -1.77491 0.00018 0.01175 0.00797 0.01974 -1.75517 D48 2.07721 0.00008 0.01398 0.01037 0.02435 2.10156 D49 1.51087 0.00015 0.01565 0.01242 0.02806 1.53893 D50 0.32156 0.00023 0.01432 0.01181 0.02613 0.34769 D51 -2.10951 0.00013 0.01655 0.01421 0.03074 -2.07877 D52 -2.72791 0.00015 0.01587 0.01085 0.02673 -2.70119 D53 2.36596 0.00022 0.01454 0.01023 0.02480 2.39076 D54 -0.06511 0.00013 0.01678 0.01264 0.02941 -0.03570 D55 0.00986 -0.00009 -0.00543 -0.00230 -0.00775 0.00210 D56 2.68690 -0.00001 0.00548 -0.00462 0.00084 2.68774 D57 -2.64813 0.00000 -0.00683 -0.00340 -0.01024 -2.65837 D58 0.02891 0.00008 0.00408 -0.00571 -0.00164 0.02727 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.062663 0.001800 NO RMS Displacement 0.012147 0.001200 NO Predicted change in Energy=-2.517809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653013 0.495438 -0.022650 2 6 0 -2.673730 -0.900429 0.017442 3 6 0 -1.476172 -1.616907 0.065709 4 6 0 -0.242512 -0.957599 0.070365 5 6 0 -0.227168 0.449785 0.018114 6 6 0 -1.428847 1.164385 -0.021444 7 6 0 1.062327 -1.719629 0.180671 8 6 0 2.202350 -1.067302 -0.620593 9 6 0 2.308358 0.424492 -0.321604 10 6 0 1.079602 1.170533 -0.004452 11 8 0 1.723273 1.304756 -1.302036 12 1 0 -3.581857 1.056793 -0.055902 13 1 0 -3.620923 -1.431956 0.013101 14 1 0 -1.498857 -2.703132 0.104574 15 1 0 -1.399591 2.250539 -0.053185 16 1 0 0.920287 -2.757204 -0.138477 17 1 0 1.353780 -1.761863 1.239693 18 1 0 2.013934 -1.179694 -1.693457 19 1 0 3.150341 -1.566103 -0.398422 20 1 0 3.252025 0.785262 0.088346 21 1 0 1.140994 2.072636 0.605307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396596 0.000000 3 C 2.419662 1.396357 0.000000 4 C 2.816112 2.432466 1.398794 0.000000 5 C 2.426618 2.794413 2.415262 1.408438 0.000000 6 C 1.395018 2.411369 2.783059 2.432825 1.398660 7 C 4.330313 3.828296 2.543176 1.515078 2.528948 8 C 5.135586 4.920476 3.782142 2.542991 2.934630 9 C 4.970876 5.166388 4.317405 2.927585 2.558307 10 C 3.793218 4.286824 3.782423 2.506498 1.492526 11 O 4.630735 5.092887 4.543488 3.296368 2.505592 12 H 1.085806 2.158887 3.405491 3.901916 3.409967 13 H 2.157075 1.086146 2.153353 3.412031 3.880534 14 H 3.402810 2.153522 1.087157 2.150920 3.400817 15 H 2.156937 3.399561 3.870030 3.412660 2.149971 16 H 4.833381 4.048318 2.661763 2.152741 3.409685 17 H 4.768995 4.296138 3.067227 2.135958 2.980442 18 H 5.232405 4.997935 3.932768 2.872620 3.256872 19 H 6.170095 5.876722 4.650013 3.478719 3.955360 20 H 5.913188 6.161262 5.303467 3.905083 3.496034 21 H 4.156486 4.872045 4.555595 3.373808 2.202341 6 7 8 9 10 6 C 0.000000 7 C 3.816325 0.000000 8 C 4.304067 1.538574 0.000000 9 C 3.821549 2.530243 1.525150 0.000000 10 C 2.508514 2.896137 2.578391 1.472075 0.000000 11 O 3.405214 3.432518 2.514068 1.441678 1.454666 12 H 2.155972 5.415988 6.187706 5.930011 4.663130 13 H 3.398143 4.695067 5.868990 6.222121 5.372912 14 H 3.870203 2.744582 4.111051 4.945558 4.654634 15 H 1.087012 4.677388 4.929908 4.141906 2.704660 16 H 4.572853 1.094802 2.175291 3.476128 3.933251 17 H 4.230414 1.099207 2.159433 2.851143 3.197190 18 H 4.488104 2.170126 1.095066 2.131216 3.041264 19 H 5.344777 2.172262 1.094007 2.162708 3.454324 20 H 4.697483 3.328330 2.244193 1.090285 2.208273 21 H 2.796752 3.816776 3.533909 2.222224 1.090579 11 12 13 14 15 11 O 0.000000 12 H 5.455157 0.000000 13 H 6.146512 2.490011 0.000000 14 H 5.331401 4.301358 2.475362 0.000000 15 H 3.493768 2.487433 4.301101 4.957176 0.000000 16 H 4.300951 5.901075 4.733058 2.431924 5.519656 17 H 4.000133 5.829571 5.134299 3.211233 5.035073 18 H 2.531835 6.244705 5.893012 4.230069 5.109711 19 H 3.330897 7.233215 6.785083 4.812575 5.948767 20 H 2.130755 6.840795 7.222127 5.894067 4.878996 21 H 2.136971 4.875906 5.942114 5.479736 2.630558 16 17 18 19 20 16 H 0.000000 17 H 1.754415 0.000000 18 H 2.470337 3.062368 0.000000 19 H 2.541542 2.439134 1.765743 0.000000 20 H 4.247059 3.378872 2.927241 2.403372 0.000000 21 H 4.891756 3.892442 4.077253 4.276139 2.526070 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 2.620022 -0.898319 -0.077113 2 6 0 2.780674 0.483368 -0.202071 3 6 0 1.673960 1.328615 -0.099331 4 6 0 0.392903 0.813359 0.124342 5 6 0 0.234896 -0.581563 0.238024 6 6 0 1.346966 -1.424507 0.143180 7 6 0 -0.807428 1.721880 0.295387 8 6 0 -2.097718 1.119814 -0.287602 9 6 0 -2.308792 -0.312210 0.192852 10 6 0 -1.127736 -1.152311 0.450424 11 8 0 -1.940923 -1.348296 -0.739690 12 1 0 3.478391 -1.559052 -0.152016 13 1 0 3.766610 0.903923 -0.377501 14 1 0 1.806427 2.403875 -0.189764 15 1 0 1.208924 -2.498235 0.241394 16 1 0 -0.607310 2.698849 -0.156362 17 1 0 -0.956567 1.905332 1.368867 18 1 0 -2.037086 1.099136 -1.380792 19 1 0 -2.957053 1.740370 -0.016854 20 1 0 -3.223211 -0.522392 0.748173 21 1 0 -1.198224 -1.974186 1.163808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2681485 0.9865694 0.7300050 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 582.0660854850 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 = 582.0502060648 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 -0.001164 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 4.55D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 963 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1639 1481. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309958263 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 -0.000048893 -0.000036389 0.000008806 2 6 -0.000119307 0.000050721 -0.000012192 3 6 0.000240543 -0.000090400 0.000075711 4 6 -0.000455363 0.000163384 -0.000027231 5 6 0.000438108 -0.000118698 -0.000024425 6 6 0.000047094 -0.000083049 0.000002390 7 6 0.000143970 -0.000276329 -0.000018913 8 6 -0.000196430 0.000604539 0.000171813 9 6 -0.000130043 0.000034895 -0.000477785 10 6 -0.000047960 0.000230105 -0.000436386 11 8 -0.000202605 -0.000282678 0.000907696 12 1 0.000021359 0.000029049 -0.000003551 13 1 -0.000021557 0.000012342 0.000003183 14 1 0.000027202 0.000043125 -0.000009920 15 1 -0.000077583 0.000026989 -0.000019614 16 1 0.000031065 0.000074102 -0.000085594 17 1 -0.000052897 0.000002269 0.000017333 18 1 0.000144161 -0.000153642 -0.000036513 19 1 0.000096192 -0.000097546 0.000046153 20 1 0.000092329 -0.000120046 -0.000008639 21 1 0.000070615 -0.000012746 -0.000072322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907696 RMS 0.000204694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592415 RMS 0.000090768 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 3.1142D-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 --- 0.02093 0.02104 0.02119 0.02162 0.02168 Eigenvalues --- 0.02185 0.02391 0.02841 0.03757 0.04039 Eigenvalues --- 0.05304 0.05858 0.08089 0.08292 0.09414 Eigenvalues --- 0.11662 0.13636 0.14568 0.15297 0.15973 Eigenvalues --- 0.16000 0.16003 0.16063 0.17143 0.20573 Eigenvalues --- 0.22020 0.22629 0.22864 0.24237 0.27045 Eigenvalues --- 0.28163 0.30156 0.30495 0.31136 0.32129 Eigenvalues --- 0.33996 0.34008 0.34154 0.34254 0.35063 Eigenvalues --- 0.35160 0.35182 0.35187 0.35329 0.36186 Eigenvalues --- 0.39348 0.41607 0.42732 0.44485 0.45865 Eigenvalues --- 0.46417 0.47361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.16538095D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45693 -0.60770 0.10630 0.04448 Iteration 1 RMS(Cart)= 0.00533351 RMS(Int)= 0.00002007 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 -0.00003 -0.00022 0.00007 -0.00015 2.63904 R2 2.63620 0.00002 -0.00011 0.00017 0.00006 2.63626 R3 2.05188 0.00000 0.00004 -0.00004 0.00000 2.05187 R4 2.63873 0.00013 0.00021 0.00004 0.00025 2.63898 R5 2.05252 0.00001 0.00009 -0.00005 0.00004 2.05256 R6 2.64334 -0.00012 -0.00014 -0.00008 -0.00022 2.64312 R7 2.05443 -0.00005 -0.00015 0.00003 -0.00012 2.05431 R8 2.66156 -0.00005 0.00012 -0.00025 -0.00013 2.66143 R9 2.86308 0.00016 -0.00034 0.00067 0.00033 2.86342 R10 2.64309 0.00004 0.00022 -0.00008 0.00014 2.64323 R11 2.82046 -0.00011 -0.00006 -0.00054 -0.00060 2.81987 R12 2.05415 0.00003 0.00005 0.00004 0.00008 2.05424 R13 2.90748 0.00001 -0.00040 0.00047 0.00006 2.90754 R14 2.06888 -0.00005 0.00012 -0.00025 -0.00012 2.06875 R15 2.07720 0.00000 0.00003 0.00002 0.00005 2.07725 R16 2.88212 -0.00027 -0.00037 -0.00066 -0.00104 2.88108 R17 2.06937 0.00003 -0.00007 0.00020 0.00012 2.06950 R18 2.06737 0.00014 0.00028 0.00015 0.00043 2.06780 R19 2.78182 0.00004 0.00176 -0.00086 0.00091 2.78273 R20 2.72438 -0.00038 -0.00020 -0.00082 -0.00102 2.72335 R21 2.06034 0.00004 -0.00009 0.00010 0.00001 2.06035 R22 2.74892 -0.00059 0.00021 -0.00116 -0.00095 2.74797 R23 2.06090 -0.00005 -0.00046 0.00017 -0.00028 2.06061 A1 2.08549 0.00001 0.00001 0.00004 0.00005 2.08554 A2 2.10008 0.00004 -0.00001 0.00020 0.00019 2.10027 A3 2.09762 -0.00005 0.00000 -0.00024 -0.00024 2.09738 A4 2.09567 -0.00006 0.00003 -0.00031 -0.00028 2.09539 A5 2.09663 0.00000 -0.00025 0.00023 -0.00003 2.09660 A6 2.09088 0.00006 0.00023 0.00008 0.00031 2.09119 A7 2.11140 -0.00002 -0.00024 0.00024 0.00001 2.11140 A8 2.08979 0.00003 0.00003 0.00003 0.00006 2.08985 A9 2.08199 -0.00001 0.00021 -0.00027 -0.00006 2.08193 A10 2.07199 0.00014 0.00047 0.00004 0.00052 2.07251 A11 2.12086 -0.00004 -0.00055 -0.00013 -0.00067 2.12018 A12 2.08967 -0.00010 0.00001 0.00005 0.00007 2.08974 A13 2.09697 -0.00013 -0.00058 -0.00009 -0.00067 2.09630 A14 2.08592 0.00015 0.00083 0.00040 0.00124 2.08716 A15 2.10027 -0.00002 -0.00027 -0.00032 -0.00059 2.09969 A16 2.10478 0.00007 0.00029 0.00009 0.00038 2.10516 A17 2.09756 -0.00011 -0.00049 -0.00017 -0.00067 2.09690 A18 2.08084 0.00004 0.00020 0.00008 0.00028 2.08112 A19 1.96815 -0.00006 0.00137 0.00107 0.00243 1.97058 A20 1.92166 0.00005 0.00037 -0.00027 0.00010 1.92177 A21 1.89423 -0.00003 -0.00126 -0.00035 -0.00161 1.89262 A22 1.92425 -0.00002 -0.00014 -0.00090 -0.00103 1.92322 A23 1.89818 0.00004 -0.00071 0.00050 -0.00021 1.89798 A24 1.85338 0.00002 0.00025 -0.00010 0.00015 1.85354 A25 1.94348 0.00007 0.00171 0.00073 0.00243 1.94591 A26 1.91689 -0.00005 0.00072 0.00026 0.00098 1.91787 A27 1.92090 -0.00002 -0.00193 -0.00003 -0.00195 1.91895 A28 1.88012 0.00006 0.00082 0.00014 0.00094 1.88106 A29 1.92402 -0.00001 -0.00077 -0.00030 -0.00106 1.92296 A30 1.87681 -0.00004 -0.00056 -0.00086 -0.00141 1.87540 A31 2.07137 0.00007 0.00066 0.00094 0.00159 2.07296 A32 2.02161 0.00015 0.00034 -0.00007 0.00027 2.02188 A33 2.04601 -0.00016 -0.00105 -0.00045 -0.00149 2.04452 A34 2.06435 0.00009 0.00042 -0.00021 0.00022 2.06457 A35 1.98770 0.00006 0.00038 0.00003 0.00042 1.98812 A36 2.08214 -0.00012 -0.00038 0.00039 0.00002 2.08215 A37 2.03249 0.00003 -0.00171 -0.00036 -0.00208 2.03041 A38 2.02671 0.00012 0.00171 -0.00025 0.00148 2.02819 A39 2.08596 0.00000 -0.00094 0.00065 -0.00028 2.08569 A40 1.97959 -0.00006 0.00035 -0.00078 -0.00042 1.97917 D1 0.00610 0.00000 0.00026 -0.00007 0.00019 0.00628 D2 -3.13754 0.00000 0.00029 -0.00008 0.00022 -3.13732 D3 -3.13696 -0.00001 0.00014 -0.00005 0.00010 -3.13686 D4 0.00260 0.00000 0.00018 -0.00005 0.00012 0.00272 D5 0.00112 -0.00001 0.00003 -0.00055 -0.00052 0.00060 D6 3.14078 -0.00001 -0.00036 -0.00012 -0.00048 3.14030 D7 -3.13901 0.00000 0.00014 -0.00057 -0.00043 -3.13944 D8 0.00064 0.00000 -0.00025 -0.00014 -0.00039 0.00026 D9 -0.00371 0.00000 0.00000 -0.00014 -0.00014 -0.00385 D10 3.13332 0.00001 -0.00025 0.00021 -0.00004 3.13328 D11 3.13991 0.00000 -0.00003 -0.00013 -0.00017 3.13975 D12 -0.00624 0.00001 -0.00028 0.00022 -0.00006 -0.00631 D13 -0.00581 0.00000 -0.00054 0.00094 0.00041 -0.00540 D14 3.09646 0.00000 -0.00214 -0.00007 -0.00222 3.09424 D15 3.14032 0.00000 -0.00029 0.00060 0.00031 3.14063 D16 -0.04059 0.00000 -0.00190 -0.00042 -0.00232 -0.04291 D17 0.01297 -0.00001 0.00082 -0.00156 -0.00074 0.01223 D18 -3.12108 0.00000 0.00147 0.00003 0.00150 -3.11959 D19 -3.09002 -0.00001 0.00240 -0.00055 0.00186 -3.08816 D20 0.05911 0.00000 0.00306 0.00103 0.00409 0.06321 D21 2.54279 0.00003 0.00248 0.00337 0.00585 2.54864 D22 0.38562 0.00006 0.00139 0.00397 0.00536 0.39098 D23 -1.63617 0.00003 0.00161 0.00444 0.00604 -1.63013 D24 -0.63852 0.00004 0.00087 0.00234 0.00321 -0.63531 D25 -2.79569 0.00007 -0.00022 0.00294 0.00272 -2.79297 D26 1.46571 0.00003 -0.00001 0.00341 0.00339 1.46910 D27 -0.01076 0.00001 -0.00057 0.00138 0.00081 -0.00996 D28 3.13275 0.00001 -0.00019 0.00095 0.00076 3.13351 D29 3.12323 0.00001 -0.00123 -0.00021 -0.00144 3.12179 D30 -0.01645 0.00001 -0.00084 -0.00064 -0.00148 -0.01792 D31 0.27499 0.00001 -0.00269 -0.00224 -0.00493 0.27006 D32 1.45588 -0.00008 -0.00411 -0.00217 -0.00627 1.44961 D33 -2.42569 0.00001 -0.00346 -0.00427 -0.00774 -2.43343 D34 -2.85905 0.00002 -0.00204 -0.00065 -0.00269 -2.86174 D35 -1.67816 -0.00007 -0.00346 -0.00059 -0.00403 -1.68219 D36 0.72345 0.00002 -0.00281 -0.00269 -0.00550 0.71795 D37 0.86241 -0.00001 -0.00517 -0.00448 -0.00965 0.85276 D38 -1.21868 -0.00009 -0.00772 -0.00528 -0.01301 -1.23168 D39 3.00147 0.00000 -0.00632 -0.00438 -0.01070 2.99077 D40 3.01815 0.00000 -0.00379 -0.00474 -0.00853 3.00962 D41 0.93706 -0.00008 -0.00634 -0.00554 -0.01189 0.92517 D42 -1.12598 0.00001 -0.00494 -0.00464 -0.00958 -1.13556 D43 -1.23955 0.00004 -0.00397 -0.00507 -0.00904 -1.24859 D44 2.96255 -0.00005 -0.00653 -0.00587 -0.01240 2.95015 D45 0.89951 0.00005 -0.00512 -0.00496 -0.01009 0.88942 D46 -0.56393 -0.00001 0.00601 0.00330 0.00931 -0.55462 D47 -1.75517 0.00012 0.00598 0.00320 0.00918 -1.74599 D48 2.10156 0.00003 0.00623 0.00384 0.01007 2.11163 D49 1.53893 0.00001 0.00844 0.00415 0.01259 1.55153 D50 0.34769 0.00014 0.00841 0.00406 0.01246 0.36016 D51 -2.07877 0.00004 0.00866 0.00469 0.01335 -2.06542 D52 -2.70119 -0.00002 0.00782 0.00304 0.01086 -2.69032 D53 2.39076 0.00011 0.00780 0.00294 0.01073 2.40149 D54 -0.03570 0.00002 0.00805 0.00358 0.01162 -0.02408 D55 0.00210 -0.00001 -0.00219 -0.00003 -0.00221 -0.00010 D56 2.68774 0.00001 -0.00071 0.00184 0.00114 2.68888 D57 -2.65837 0.00002 -0.00200 -0.00052 -0.00252 -2.66089 D58 0.02727 0.00004 -0.00052 0.00136 0.00083 0.02810 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.028759 0.001800 NO RMS Displacement 0.005331 0.001200 NO Predicted change in Energy=-4.789701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653611 0.495982 -0.018937 2 6 0 -2.674747 -0.899876 0.018464 3 6 0 -1.477053 -1.616583 0.063636 4 6 0 -0.243442 -0.957424 0.067646 5 6 0 -0.227360 0.449996 0.018459 6 6 0 -1.429219 1.164583 -0.018396 7 6 0 1.061021 -1.720508 0.177525 8 6 0 2.205635 -1.067319 -0.616520 9 6 0 2.308037 0.425329 -0.323398 10 6 0 1.078622 1.171428 -0.006703 11 8 0 1.719451 1.300303 -1.305670 12 1 0 -3.582204 1.057891 -0.049690 13 1 0 -3.622158 -1.431057 0.014405 14 1 0 -1.499685 -2.702817 0.100460 15 1 0 -1.400409 2.250839 -0.048528 16 1 0 0.919467 -2.756541 -0.146586 17 1 0 1.348226 -1.767312 1.237543 18 1 0 2.028711 -1.185738 -1.690758 19 1 0 3.152525 -1.563615 -0.383203 20 1 0 3.252235 0.788801 0.082943 21 1 0 1.140558 2.076436 0.598409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396519 0.000000 3 C 2.419512 1.396489 0.000000 4 C 2.815812 2.432483 1.398679 0.000000 5 C 2.426975 2.794970 2.415475 1.408370 0.000000 6 C 1.395050 2.411366 2.782786 2.432362 1.398735 7 C 4.330118 3.828146 2.542753 1.515254 2.529093 8 C 5.139386 4.924365 3.785035 2.545219 2.936819 9 C 4.971482 5.167317 4.318113 2.928304 2.558458 10 C 3.792880 4.287040 3.782780 2.507068 1.492209 11 O 4.628853 5.089508 4.538817 3.291850 2.503280 12 H 1.085805 2.158929 3.405484 3.901615 3.410156 13 H 2.157007 1.086167 2.153676 3.412167 3.881113 14 H 3.402663 2.153623 1.087093 2.150725 3.400847 15 H 2.156598 3.399327 3.869807 3.412480 2.150249 16 H 4.833435 4.048805 2.662143 2.152923 3.409447 17 H 4.766124 4.292191 3.063164 2.134944 2.980786 18 H 5.248553 5.012552 3.943844 2.882151 3.269083 19 H 6.171373 5.878689 4.651394 3.478984 3.954691 20 H 5.913979 6.163189 5.305884 3.907594 3.496645 21 H 4.156281 4.873533 4.558098 3.376606 2.202919 6 7 8 9 10 6 C 0.000000 7 C 3.816207 0.000000 8 C 4.307123 1.538604 0.000000 9 C 3.821859 2.531913 1.524600 0.000000 10 C 2.507878 2.897852 2.579540 1.472556 0.000000 11 O 3.404353 3.429096 2.513352 1.441136 1.454162 12 H 2.155854 5.415780 6.191680 5.930429 4.662407 13 H 3.398148 4.694951 5.873121 6.223142 5.373147 14 H 3.869867 2.743736 4.113187 4.946078 4.654989 15 H 1.087056 4.677749 4.933188 4.142537 2.704159 16 H 4.572524 1.094737 2.174519 3.476159 3.933680 17 H 4.229372 1.099234 2.159326 2.857524 3.202660 18 H 4.503120 2.170918 1.095132 2.131487 3.048762 19 H 5.344954 2.171041 1.094234 2.161628 3.453011 20 H 4.697605 3.332716 2.242722 1.090292 2.208854 21 H 2.795654 3.821028 3.534634 2.222361 1.090429 11 12 13 14 15 11 O 0.000000 12 H 5.453787 0.000000 13 H 6.142940 2.490094 0.000000 14 H 5.325881 4.301437 2.475817 0.000000 15 H 3.495347 2.486635 4.300755 4.956890 0.000000 16 H 4.294349 5.901214 4.733834 2.432327 5.519537 17 H 4.002000 5.826481 5.129703 3.206044 5.035326 18 H 2.534628 6.261737 5.907630 4.237873 5.125022 19 H 3.332668 7.234647 6.787636 4.814018 5.949057 20 H 2.130566 6.841021 7.224248 5.896816 4.878723 21 H 2.136122 4.874623 5.943655 5.482708 2.627824 16 17 18 19 20 16 H 0.000000 17 H 1.754485 0.000000 18 H 2.466234 3.062064 0.000000 19 H 2.542756 2.433887 1.765063 0.000000 20 H 4.250169 3.389995 2.922641 2.400228 0.000000 21 H 4.895055 3.902053 4.082999 4.273353 2.526438 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 2.621220 -0.896393 -0.075120 2 6 0 2.780696 0.485170 -0.202066 3 6 0 1.672818 1.329341 -0.101246 4 6 0 0.392311 0.812942 0.122217 5 6 0 0.235213 -0.581818 0.238285 6 6 0 1.348466 -1.423492 0.144941 7 6 0 -0.808273 1.721301 0.293909 8 6 0 -2.102088 1.118875 -0.280920 9 6 0 -2.308933 -0.315452 0.192710 10 6 0 -1.126429 -1.154877 0.448576 11 8 0 -1.937004 -1.346022 -0.743488 12 1 0 3.480123 -1.556616 -0.148356 13 1 0 3.766391 0.906329 -0.377535 14 1 0 1.804009 2.404570 -0.193136 15 1 0 1.212027 -2.497378 0.244152 16 1 0 -0.610509 2.696721 -0.162045 17 1 0 -0.952178 1.908155 1.367544 18 1 0 -2.053020 1.105962 -1.374876 19 1 0 -2.959522 1.737094 0.001851 20 1 0 -3.224092 -0.529720 0.745257 21 1 0 -1.197208 -1.980520 1.157336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2689337 0.9863605 0.7299272 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 582.0604142907 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 = 582.0445471988 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 5.55D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1631 29. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1466 91. Error on total polarization charges = 0.00685 SCF Done: E(RB3LYP) = -462.309965718 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 -0.000013449 0.000004263 -0.000001876 2 6 -0.000041642 -0.000013201 -0.000004947 3 6 0.000066283 -0.000002886 0.000021218 4 6 -0.000126206 0.000108118 0.000000439 5 6 0.000052824 -0.000053360 -0.000004322 6 6 0.000010748 -0.000016747 0.000035741 7 6 0.000072146 -0.000149646 0.000029911 8 6 -0.000042610 0.000210356 0.000118804 9 6 -0.000192050 0.000137420 -0.000185331 10 6 0.000190103 -0.000044336 -0.000501260 11 8 -0.000052777 -0.000122893 0.000502759 12 1 0.000011750 0.000015424 -0.000012587 13 1 0.000005593 -0.000002315 0.000009891 14 1 0.000022656 0.000002910 -0.000004708 15 1 -0.000028446 0.000004671 -0.000005123 16 1 -0.000006444 0.000022638 -0.000034273 17 1 -0.000022266 -0.000022555 -0.000010407 18 1 0.000028618 -0.000052289 -0.000006377 19 1 0.000017924 -0.000028339 -0.000003105 20 1 0.000063602 0.000002911 -0.000005145 21 1 -0.000016357 -0.000000143 0.000060697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502759 RMS 0.000112576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323596 RMS 0.000044927 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 1.5170D-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 0.02970 0.03769 0.03993 Eigenvalues --- 0.05133 0.05848 0.08056 0.08266 0.09439 Eigenvalues --- 0.11648 0.13604 0.14761 0.15192 0.15966 Eigenvalues --- 0.16000 0.16012 0.16041 0.17836 0.20550 Eigenvalues --- 0.22003 0.22458 0.22657 0.24152 0.27303 Eigenvalues --- 0.27792 0.29627 0.30207 0.31102 0.32153 Eigenvalues --- 0.33990 0.34013 0.34178 0.34218 0.35062 Eigenvalues --- 0.35158 0.35184 0.35189 0.35385 0.36159 Eigenvalues --- 0.38840 0.41293 0.41774 0.44429 0.45864 Eigenvalues --- 0.46265 0.46799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.28825365D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47039 -0.46711 -0.13028 0.14132 -0.01432 Iteration 1 RMS(Cart)= 0.00237712 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 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 2.63626 0.00000 0.00005 -0.00005 0.00000 2.63626 R3 2.05187 0.00000 -0.00001 0.00001 0.00000 2.05187 R4 2.63898 0.00003 0.00019 -0.00011 0.00009 2.63907 R5 2.05256 0.00000 0.00003 -0.00005 -0.00002 2.05254 R6 2.64312 -0.00005 -0.00016 0.00001 -0.00014 2.64298 R7 2.05431 -0.00001 -0.00009 0.00008 -0.00002 2.05429 R8 2.66143 -0.00005 -0.00014 0.00001 -0.00013 2.66130 R9 2.86342 0.00007 0.00041 -0.00001 0.00040 2.86381 R10 2.64323 0.00001 0.00003 0.00004 0.00008 2.64330 R11 2.81987 0.00000 -0.00033 0.00021 -0.00012 2.81974 R12 2.05424 0.00001 0.00006 -0.00002 0.00003 2.05427 R13 2.90754 0.00002 0.00017 0.00001 0.00018 2.90772 R14 2.06875 -0.00001 -0.00014 0.00010 -0.00004 2.06872 R15 2.07725 -0.00002 0.00003 -0.00009 -0.00007 2.07719 R16 2.88108 -0.00005 -0.00067 0.00024 -0.00043 2.88065 R17 2.06950 0.00001 0.00009 -0.00002 0.00007 2.06957 R18 2.06780 0.00003 0.00027 -0.00013 0.00015 2.06795 R19 2.78273 -0.00009 -0.00013 -0.00004 -0.00017 2.78256 R20 2.72335 -0.00024 -0.00079 0.00001 -0.00077 2.72258 R21 2.06035 0.00005 0.00006 0.00010 0.00017 2.06052 R22 2.74797 -0.00032 -0.00099 -0.00037 -0.00135 2.74661 R23 2.06061 0.00003 -0.00008 0.00016 0.00008 2.06069 A1 2.08554 0.00000 0.00002 -0.00002 0.00000 2.08554 A2 2.10027 0.00003 0.00017 0.00006 0.00023 2.10050 A3 2.09738 -0.00002 -0.00019 -0.00004 -0.00023 2.09715 A4 2.09539 -0.00003 -0.00024 0.00006 -0.00018 2.09522 A5 2.09660 0.00001 0.00000 0.00009 0.00009 2.09670 A6 2.09119 0.00001 0.00023 -0.00015 0.00008 2.09127 A7 2.11140 0.00000 0.00006 0.00003 0.00009 2.11149 A8 2.08985 0.00002 0.00008 0.00001 0.00010 2.08994 A9 2.08193 -0.00002 -0.00015 -0.00004 -0.00019 2.08174 A10 2.07251 0.00004 0.00028 -0.00011 0.00017 2.07268 A11 2.12018 -0.00003 -0.00029 -0.00028 -0.00057 2.11961 A12 2.08974 -0.00001 -0.00002 0.00038 0.00036 2.09010 A13 2.09630 -0.00002 -0.00039 0.00013 -0.00026 2.09604 A14 2.08716 0.00003 0.00066 -0.00012 0.00054 2.08771 A15 2.09969 0.00000 -0.00028 0.00000 -0.00028 2.09941 A16 2.10516 0.00001 0.00026 -0.00008 0.00018 2.10534 A17 2.09690 -0.00003 -0.00043 0.00008 -0.00036 2.09654 A18 2.08112 0.00002 0.00017 0.00001 0.00018 2.08131 A19 1.97058 -0.00006 0.00055 0.00021 0.00077 1.97135 A20 1.92177 0.00002 -0.00002 -0.00027 -0.00029 1.92148 A21 1.89262 0.00001 -0.00039 0.00001 -0.00038 1.89224 A22 1.92322 0.00003 -0.00054 0.00006 -0.00048 1.92274 A23 1.89798 0.00002 0.00019 0.00009 0.00028 1.89826 A24 1.85354 0.00000 0.00019 -0.00012 0.00007 1.85360 A25 1.94591 0.00006 0.00102 0.00051 0.00155 1.94746 A26 1.91787 -0.00003 0.00007 -0.00026 -0.00020 1.91767 A27 1.91895 -0.00002 -0.00053 -0.00017 -0.00071 1.91824 A28 1.88106 0.00000 0.00059 -0.00031 0.00029 1.88135 A29 1.92296 0.00000 -0.00036 0.00020 -0.00016 1.92280 A30 1.87540 -0.00001 -0.00085 0.00001 -0.00084 1.87456 A31 2.07296 -0.00002 0.00041 -0.00005 0.00038 2.07334 A32 2.02188 0.00008 0.00015 0.00027 0.00042 2.02230 A33 2.04452 -0.00003 -0.00066 0.00011 -0.00055 2.04397 A34 2.06457 0.00005 0.00036 -0.00005 0.00030 2.06487 A35 1.98812 -0.00002 0.00024 -0.00025 -0.00001 1.98811 A36 2.08215 0.00001 -0.00009 0.00027 0.00020 2.08235 A37 2.03041 0.00008 -0.00016 0.00038 0.00022 2.03062 A38 2.02819 -0.00004 0.00047 -0.00068 -0.00020 2.02799 A39 2.08569 0.00001 -0.00061 0.00021 -0.00040 2.08529 A40 1.97917 -0.00002 0.00024 0.00027 0.00052 1.97969 D1 0.00628 0.00000 -0.00018 0.00000 -0.00019 0.00610 D2 -3.13732 0.00000 -0.00018 -0.00019 -0.00036 -3.13769 D3 -3.13686 0.00000 -0.00017 0.00001 -0.00016 -3.13702 D4 0.00272 -0.00001 -0.00016 -0.00018 -0.00034 0.00238 D5 0.00060 0.00000 0.00001 0.00029 0.00029 0.00090 D6 3.14030 0.00000 -0.00013 0.00021 0.00008 3.14038 D7 -3.13944 0.00001 -0.00001 0.00027 0.00027 -3.13918 D8 0.00026 0.00000 -0.00015 0.00019 0.00005 0.00030 D9 -0.00385 0.00000 0.00010 -0.00010 0.00000 -0.00385 D10 3.13328 0.00000 0.00018 -0.00021 -0.00003 3.13325 D11 3.13975 0.00001 0.00009 0.00008 0.00018 3.13993 D12 -0.00631 0.00000 0.00018 -0.00003 0.00015 -0.00615 D13 -0.00540 -0.00001 0.00016 -0.00008 0.00008 -0.00532 D14 3.09424 -0.00001 -0.00025 -0.00057 -0.00082 3.09342 D15 3.14063 0.00000 0.00007 0.00003 0.00010 3.14074 D16 -0.04291 -0.00001 -0.00034 -0.00046 -0.00080 -0.04371 D17 0.01223 0.00001 -0.00033 0.00036 0.00003 0.01226 D18 -3.11959 0.00001 -0.00017 -0.00018 -0.00035 -3.11994 D19 -3.08816 0.00001 0.00007 0.00086 0.00094 -3.08722 D20 0.06321 0.00001 0.00024 0.00032 0.00056 0.06377 D21 2.54864 0.00004 0.00260 0.00141 0.00401 2.55265 D22 0.39098 0.00003 0.00292 0.00137 0.00429 0.39528 D23 -1.63013 0.00003 0.00293 0.00166 0.00459 -1.62554 D24 -0.63531 0.00004 0.00220 0.00089 0.00309 -0.63222 D25 -2.79297 0.00003 0.00252 0.00086 0.00338 -2.78959 D26 1.46910 0.00002 0.00252 0.00115 0.00367 1.47278 D27 -0.00996 -0.00001 0.00025 -0.00047 -0.00022 -0.01017 D28 3.13351 0.00000 0.00039 -0.00039 0.00000 3.13352 D29 3.12179 -0.00001 0.00009 0.00008 0.00017 3.12196 D30 -0.01792 0.00000 0.00023 0.00015 0.00039 -0.01754 D31 0.27006 -0.00001 -0.00129 -0.00083 -0.00211 0.26795 D32 1.44961 0.00000 -0.00150 -0.00049 -0.00198 1.44762 D33 -2.43343 0.00002 -0.00068 -0.00040 -0.00108 -2.43451 D34 -2.86174 -0.00002 -0.00112 -0.00137 -0.00249 -2.86423 D35 -1.68219 0.00000 -0.00134 -0.00103 -0.00236 -1.68455 D36 0.71795 0.00002 -0.00051 -0.00094 -0.00145 0.71650 D37 0.85276 -0.00002 -0.00325 -0.00148 -0.00472 0.84804 D38 -1.23168 -0.00004 -0.00469 -0.00125 -0.00594 -1.23762 D39 2.99077 0.00001 -0.00337 -0.00100 -0.00437 2.98640 D40 3.00962 -0.00002 -0.00328 -0.00163 -0.00491 3.00471 D41 0.92517 -0.00004 -0.00472 -0.00140 -0.00612 0.91905 D42 -1.13556 0.00001 -0.00340 -0.00115 -0.00455 -1.14011 D43 -1.24859 0.00000 -0.00324 -0.00169 -0.00493 -1.25352 D44 2.95015 -0.00002 -0.00469 -0.00146 -0.00614 2.94400 D45 0.88942 0.00002 -0.00337 -0.00121 -0.00458 0.88484 D46 -0.55462 -0.00001 0.00226 0.00096 0.00322 -0.55140 D47 -1.74599 0.00004 0.00234 0.00104 0.00338 -1.74261 D48 2.11163 0.00001 0.00259 0.00097 0.00357 2.11519 D49 1.55153 -0.00002 0.00335 0.00074 0.00410 1.55562 D50 0.36016 0.00004 0.00343 0.00083 0.00426 0.36441 D51 -2.06542 0.00000 0.00368 0.00076 0.00445 -2.06096 D52 -2.69032 -0.00002 0.00248 0.00069 0.00317 -2.68715 D53 2.40149 0.00003 0.00257 0.00077 0.00333 2.40483 D54 -0.02408 -0.00001 0.00282 0.00071 0.00353 -0.02055 D55 -0.00010 0.00001 -0.00011 0.00009 -0.00002 -0.00012 D56 2.68888 -0.00004 -0.00047 -0.00057 -0.00103 2.68785 D57 -2.66089 0.00001 -0.00018 0.00003 -0.00014 -2.66103 D58 0.02810 -0.00003 -0.00053 -0.00063 -0.00116 0.02694 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011848 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-1.089257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653913 0.496227 -0.017540 2 6 0 -2.675213 -0.899637 0.019664 3 6 0 -1.477411 -1.616339 0.063461 4 6 0 -0.243824 -0.957289 0.066268 5 6 0 -0.227471 0.450068 0.017386 6 6 0 -1.429426 1.164652 -0.017958 7 6 0 1.060412 -1.721236 0.175763 8 6 0 2.207153 -1.066957 -0.614490 9 6 0 2.308050 0.426021 -0.323712 10 6 0 1.078200 1.171900 -0.008603 11 8 0 1.719168 1.299135 -1.306862 12 1 0 -3.582322 1.058490 -0.047379 13 1 0 -3.622650 -1.430757 0.016691 14 1 0 -1.499867 -2.702572 0.100170 15 1 0 -1.400877 2.250937 -0.047884 16 1 0 0.918726 -2.756120 -0.151876 17 1 0 1.345462 -1.771514 1.236168 18 1 0 2.034944 -1.187692 -1.689274 19 1 0 3.153517 -1.562415 -0.376934 20 1 0 3.252174 0.790528 0.082108 21 1 0 1.139768 2.077369 0.595931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396522 0.000000 3 C 2.419432 1.396534 0.000000 4 C 2.815717 2.432519 1.398604 0.000000 5 C 2.427133 2.795202 2.415474 1.408301 0.000000 6 C 1.395048 2.411366 2.782596 2.432155 1.398776 7 C 4.330210 3.828091 2.542471 1.515465 2.529484 8 C 5.140998 4.926220 3.786483 2.546124 2.937350 9 C 4.971895 5.167996 4.318663 2.928769 2.558474 10 C 3.792793 4.287210 3.782937 2.507348 1.492143 11 O 4.629346 5.089681 4.538270 3.290938 2.502788 12 H 1.085805 2.159074 3.405531 3.901519 3.410190 13 H 2.157056 1.086156 2.153758 3.412198 3.881333 14 H 3.402645 2.153716 1.087085 2.150537 3.400733 15 H 2.156392 3.399207 3.869635 3.412406 2.150412 16 H 4.833172 4.048746 2.662131 2.152882 3.409114 17 H 4.765442 4.290207 3.060708 2.134820 2.982444 18 H 5.255060 5.018867 3.948729 2.885792 3.273143 19 H 6.171986 5.879682 4.652134 3.479156 3.954321 20 H 5.914255 6.163966 5.306820 3.908595 3.496860 21 H 4.155523 4.873267 4.558139 3.376983 2.202763 6 7 8 9 10 6 C 0.000000 7 C 3.816434 0.000000 8 C 4.308205 1.538700 0.000000 9 C 3.822013 2.533139 1.524374 0.000000 10 C 2.507653 2.899059 2.579557 1.472467 0.000000 11 O 3.404850 3.428524 2.513145 1.440727 1.453446 12 H 2.155713 5.415870 6.193316 5.930670 4.662062 13 H 3.398173 4.694757 5.875146 6.223881 5.373309 14 H 3.869669 2.742947 4.114362 4.946514 4.655082 15 H 1.087072 4.678261 4.934303 4.142769 2.704013 16 H 4.572111 1.094717 2.174242 3.476460 3.933865 17 H 4.230119 1.099199 2.159594 2.861636 3.206956 18 H 4.508733 2.170886 1.095168 2.131529 3.050850 19 H 5.345009 2.170666 1.094311 2.161371 3.452403 20 H 4.697591 3.334899 2.242224 1.090379 2.209036 21 H 2.794758 3.822596 3.534292 2.222065 1.090471 11 12 13 14 15 11 O 0.000000 12 H 5.454356 0.000000 13 H 6.143217 2.490398 0.000000 14 H 5.324996 4.301625 2.476023 0.000000 15 H 3.496518 2.486087 4.300618 4.956710 0.000000 16 H 4.291828 5.900982 4.733824 2.432280 5.519238 17 H 4.004440 5.825759 5.126926 3.202071 5.036991 18 H 2.535796 6.268559 5.914200 4.241681 5.130614 19 H 3.333255 7.235280 6.788867 4.814724 5.949154 20 H 2.130265 6.840973 7.225067 5.897794 4.878584 21 H 2.135878 4.873407 5.943323 5.482818 2.626690 16 17 18 19 20 16 H 0.000000 17 H 1.754485 0.000000 18 H 2.463636 3.061771 0.000000 19 H 2.543595 2.432053 1.764613 0.000000 20 H 4.251875 3.395801 2.921095 2.399331 0.000000 21 H 4.895987 3.907188 4.084620 4.271964 2.526308 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 2.621709 -0.896073 -0.074277 2 6 0 2.781073 0.485485 -0.201458 3 6 0 1.672811 1.329347 -0.101660 4 6 0 0.392325 0.812727 0.120947 5 6 0 0.235253 -0.581936 0.237362 6 6 0 1.348898 -1.423287 0.145173 7 6 0 -0.808093 1.721687 0.292483 8 6 0 -2.103694 1.118614 -0.277884 9 6 0 -2.309032 -0.316485 0.193331 10 6 0 -1.126078 -1.155723 0.447215 11 8 0 -1.936845 -1.345265 -0.744102 12 1 0 3.480595 -1.556397 -0.146796 13 1 0 3.766812 0.906847 -0.376119 14 1 0 1.803621 2.404605 -0.193663 15 1 0 1.212935 -2.497232 0.244583 16 1 0 -0.611037 2.695630 -0.166875 17 1 0 -0.949221 1.911740 1.365889 18 1 0 -2.059431 1.108474 -1.372110 19 1 0 -2.960165 1.736246 0.009353 20 1 0 -3.224097 -0.531988 0.745727 21 1 0 -1.196288 -1.981944 1.155422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2693548 0.9861497 0.7297401 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 582.0502132434 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 = 582.0343526436 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 4.88D-15 for 1615. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1627 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1615. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1016 336. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309967264 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 0.000004479 0.000007339 0.000004909 2 6 0.000008908 -0.000019750 -0.000000751 3 6 -0.000034555 -0.000000154 0.000008334 4 6 0.000057304 0.000043677 0.000002972 5 6 -0.000061532 -0.000011041 0.000023125 6 6 -0.000009562 0.000001788 -0.000003147 7 6 0.000005025 0.000010952 -0.000000363 8 6 0.000005139 -0.000023581 0.000002353 9 6 -0.000021063 0.000011067 0.000035722 10 6 0.000128677 -0.000039292 -0.000164992 11 8 -0.000030598 -0.000004955 0.000092019 12 1 -0.000001326 -0.000005257 -0.000003434 13 1 0.000001317 -0.000007091 -0.000002086 14 1 0.000003252 -0.000003664 -0.000001455 15 1 0.000002479 -0.000004210 -0.000001176 16 1 0.000004499 0.000002071 -0.000007074 17 1 -0.000010166 -0.000011389 0.000001303 18 1 -0.000003739 0.000006293 -0.000006345 19 1 -0.000002444 0.000014411 0.000000119 20 1 -0.000002349 0.000019372 -0.000003882 21 1 -0.000043746 0.000013413 0.000023849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164992 RMS 0.000033977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074496 RMS 0.000012504 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= 2.22D-02 DXNew= 8.4853D-01 6.6708D-02 Trust test= 1.42D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00815 0.01219 0.01543 0.01844 Eigenvalues --- 0.02091 0.02105 0.02119 0.02161 0.02169 Eigenvalues --- 0.02185 0.02428 0.02921 0.03764 0.03976 Eigenvalues --- 0.05197 0.05843 0.08045 0.08336 0.09445 Eigenvalues --- 0.11598 0.13979 0.14642 0.15046 0.15996 Eigenvalues --- 0.16002 0.16005 0.16110 0.17345 0.20605 Eigenvalues --- 0.22000 0.22638 0.23122 0.24126 0.27338 Eigenvalues --- 0.27724 0.29288 0.30274 0.31110 0.32257 Eigenvalues --- 0.33965 0.34013 0.34192 0.34260 0.35063 Eigenvalues --- 0.35158 0.35184 0.35190 0.35411 0.36034 Eigenvalues --- 0.36163 0.39908 0.41641 0.44460 0.45868 Eigenvalues --- 0.46348 0.46988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.71234052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34569 -0.39894 -0.01147 0.11354 -0.04881 Iteration 1 RMS(Cart)= 0.00059414 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 2.63626 0.00000 0.00000 -0.00002 -0.00002 2.63624 R3 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R4 2.63907 -0.00001 -0.00002 -0.00001 -0.00003 2.63904 R5 2.05254 0.00000 -0.00002 0.00003 0.00000 2.05254 R6 2.64298 0.00003 -0.00001 0.00008 0.00007 2.64305 R7 2.05429 0.00000 0.00003 -0.00002 0.00000 2.05430 R8 2.66130 -0.00003 -0.00003 -0.00004 -0.00007 2.66123 R9 2.86381 0.00000 0.00012 -0.00006 0.00006 2.86387 R10 2.64330 0.00000 0.00000 0.00000 0.00001 2.64331 R11 2.81974 0.00002 0.00001 0.00006 0.00008 2.81982 R12 2.05427 0.00000 0.00000 0.00000 -0.00001 2.05426 R13 2.90772 0.00000 0.00008 -0.00007 0.00001 2.90774 R14 2.06872 0.00000 0.00000 0.00001 0.00001 2.06872 R15 2.07719 0.00000 -0.00003 0.00002 -0.00002 2.07717 R16 2.88065 0.00001 -0.00001 -0.00001 -0.00002 2.88063 R17 2.06957 0.00001 0.00002 0.00002 0.00004 2.06960 R18 2.06795 -0.00001 -0.00002 0.00000 -0.00002 2.06793 R19 2.78256 -0.00003 -0.00018 0.00003 -0.00014 2.78241 R20 2.72258 -0.00002 -0.00013 0.00008 -0.00005 2.72253 R21 2.06052 0.00000 0.00005 -0.00004 0.00002 2.06054 R22 2.74661 -0.00007 -0.00038 -0.00011 -0.00049 2.74612 R23 2.06069 0.00002 0.00009 -0.00001 0.00008 2.06077 A1 2.08554 0.00000 0.00000 -0.00001 -0.00002 2.08552 A2 2.10050 0.00000 0.00006 -0.00003 0.00003 2.10053 A3 2.09715 0.00000 -0.00005 0.00004 -0.00001 2.09714 A4 2.09522 0.00000 -0.00003 0.00000 -0.00002 2.09519 A5 2.09670 0.00000 0.00006 -0.00003 0.00003 2.09672 A6 2.09127 0.00000 -0.00003 0.00003 -0.00001 2.09126 A7 2.11149 0.00000 0.00004 0.00001 0.00005 2.11154 A8 2.08994 0.00000 0.00002 -0.00003 -0.00001 2.08993 A9 2.08174 0.00000 -0.00006 0.00002 -0.00004 2.08171 A10 2.07268 -0.00001 -0.00003 -0.00004 -0.00006 2.07261 A11 2.11961 -0.00001 -0.00011 -0.00006 -0.00017 2.11945 A12 2.09010 0.00002 0.00013 0.00009 0.00023 2.09033 A13 2.09604 0.00001 0.00002 0.00002 0.00004 2.09608 A14 2.08771 -0.00002 0.00000 -0.00001 -0.00001 2.08770 A15 2.09941 0.00001 -0.00002 -0.00001 -0.00003 2.09937 A16 2.10534 0.00000 -0.00001 0.00002 0.00001 2.10535 A17 2.09654 0.00001 -0.00001 0.00003 0.00002 2.09655 A18 2.08131 0.00000 0.00002 -0.00005 -0.00003 2.08128 A19 1.97135 0.00000 0.00005 0.00013 0.00018 1.97153 A20 1.92148 0.00000 -0.00014 0.00003 -0.00011 1.92137 A21 1.89224 -0.00001 0.00005 -0.00010 -0.00005 1.89219 A22 1.92274 0.00000 -0.00008 -0.00009 -0.00017 1.92257 A23 1.89826 0.00001 0.00015 0.00004 0.00019 1.89845 A24 1.85360 0.00000 -0.00003 -0.00002 -0.00005 1.85355 A25 1.94746 -0.00001 0.00021 -0.00002 0.00018 1.94764 A26 1.91767 0.00000 -0.00016 0.00007 -0.00009 1.91759 A27 1.91824 0.00001 0.00003 0.00000 0.00002 1.91827 A28 1.88135 0.00000 -0.00007 0.00000 -0.00007 1.88128 A29 1.92280 0.00000 0.00009 -0.00012 -0.00003 1.92277 A30 1.87456 0.00000 -0.00011 0.00008 -0.00003 1.87453 A31 2.07334 0.00000 0.00000 0.00004 0.00004 2.07338 A32 2.02230 0.00001 0.00010 -0.00024 -0.00013 2.02217 A33 2.04397 0.00001 0.00000 0.00010 0.00010 2.04407 A34 2.06487 0.00000 0.00000 0.00005 0.00005 2.06492 A35 1.98811 -0.00001 -0.00004 -0.00005 -0.00009 1.98802 A36 2.08235 0.00002 0.00012 -0.00001 0.00010 2.08245 A37 2.03062 0.00002 0.00027 0.00012 0.00039 2.03101 A38 2.02799 -0.00005 -0.00032 -0.00017 -0.00049 2.02750 A39 2.08529 0.00003 0.00012 0.00005 0.00017 2.08546 A40 1.97969 0.00001 0.00003 0.00014 0.00017 1.97987 D1 0.00610 0.00000 -0.00006 0.00005 -0.00001 0.00609 D2 -3.13769 0.00000 -0.00012 0.00013 0.00001 -3.13768 D3 -3.13702 0.00000 -0.00004 -0.00002 -0.00006 -3.13708 D4 0.00238 0.00000 -0.00010 0.00005 -0.00005 0.00233 D5 0.00090 0.00000 0.00007 -0.00012 -0.00005 0.00084 D6 3.14038 0.00000 0.00009 -0.00002 0.00007 3.14044 D7 -3.13918 0.00000 0.00005 -0.00004 0.00001 -3.13917 D8 0.00030 0.00000 0.00007 0.00005 0.00012 0.00043 D9 -0.00385 0.00000 -0.00003 0.00003 0.00000 -0.00385 D10 3.13325 0.00000 -0.00001 0.00005 0.00005 3.13330 D11 3.13993 0.00000 0.00003 -0.00005 -0.00001 3.13991 D12 -0.00615 0.00000 0.00005 -0.00002 0.00003 -0.00612 D13 -0.00532 0.00000 0.00011 -0.00005 0.00006 -0.00526 D14 3.09342 0.00000 -0.00001 -0.00002 -0.00003 3.09339 D15 3.14074 0.00000 0.00009 -0.00007 0.00002 3.14075 D16 -0.04371 0.00000 -0.00003 -0.00004 -0.00007 -0.04378 D17 0.01226 0.00000 -0.00010 -0.00002 -0.00012 0.01214 D18 -3.11994 0.00000 -0.00029 -0.00015 -0.00044 -3.12037 D19 -3.08722 0.00000 0.00002 -0.00004 -0.00002 -3.08724 D20 0.06377 0.00000 -0.00016 -0.00017 -0.00034 0.06343 D21 2.55265 0.00001 0.00079 0.00037 0.00116 2.55380 D22 0.39528 0.00001 0.00096 0.00037 0.00133 0.39661 D23 -1.62554 0.00001 0.00104 0.00043 0.00148 -1.62407 D24 -0.63222 0.00001 0.00066 0.00040 0.00106 -0.63117 D25 -2.78959 0.00001 0.00084 0.00039 0.00123 -2.78836 D26 1.47278 0.00001 0.00092 0.00046 0.00138 1.47415 D27 -0.01017 0.00000 0.00001 0.00010 0.00012 -0.01006 D28 3.13352 0.00000 -0.00001 0.00000 0.00000 3.13351 D29 3.12196 0.00000 0.00020 0.00023 0.00043 3.12239 D30 -0.01754 0.00000 0.00018 0.00013 0.00032 -0.01722 D31 0.26795 -0.00001 -0.00026 -0.00031 -0.00057 0.26738 D32 1.44762 0.00001 -0.00004 -0.00021 -0.00025 1.44737 D33 -2.43451 -0.00001 -0.00005 -0.00004 -0.00009 -2.43460 D34 -2.86423 -0.00001 -0.00045 -0.00044 -0.00089 -2.86511 D35 -1.68455 0.00001 -0.00023 -0.00034 -0.00057 -1.68512 D36 0.71650 -0.00001 -0.00024 -0.00016 -0.00041 0.71609 D37 0.84804 0.00000 -0.00063 -0.00022 -0.00085 0.84719 D38 -1.23762 0.00000 -0.00058 -0.00024 -0.00082 -1.23844 D39 2.98640 -0.00001 -0.00036 -0.00039 -0.00075 2.98566 D40 3.00471 0.00000 -0.00084 -0.00015 -0.00099 3.00373 D41 0.91905 0.00000 -0.00079 -0.00017 -0.00096 0.91809 D42 -1.14011 0.00000 -0.00057 -0.00032 -0.00089 -1.14099 D43 -1.25352 0.00000 -0.00083 -0.00020 -0.00103 -1.25455 D44 2.94400 0.00000 -0.00078 -0.00023 -0.00100 2.94300 D45 0.88484 0.00000 -0.00056 -0.00037 -0.00093 0.88391 D46 -0.55140 -0.00001 0.00017 -0.00022 -0.00005 -0.55145 D47 -1.74261 0.00001 0.00024 -0.00006 0.00018 -1.74243 D48 2.11519 0.00000 0.00018 0.00020 0.00038 2.11558 D49 1.55562 -0.00001 0.00006 -0.00015 -0.00009 1.55553 D50 0.36441 0.00001 0.00013 0.00001 0.00014 0.36456 D51 -2.06096 0.00000 0.00007 0.00027 0.00034 -2.06062 D52 -2.68715 -0.00001 -0.00006 -0.00012 -0.00018 -2.68733 D53 2.40483 0.00001 0.00001 0.00005 0.00005 2.40488 D54 -0.02055 0.00000 -0.00006 0.00031 0.00025 -0.02030 D55 -0.00012 0.00002 0.00023 0.00051 0.00073 0.00061 D56 2.68785 0.00000 -0.00009 0.00017 0.00007 2.68792 D57 -2.66103 0.00000 0.00022 0.00006 0.00028 -2.66075 D58 0.02694 -0.00002 -0.00010 -0.00028 -0.00038 0.02656 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002941 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-9.159124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653986 0.496287 -0.017295 2 6 0 -2.675289 -0.899581 0.020211 3 6 0 -1.477478 -1.616251 0.063738 4 6 0 -0.243830 -0.957230 0.065975 5 6 0 -0.227532 0.450080 0.016869 6 6 0 -1.429490 1.164674 -0.018274 7 6 0 1.060311 -1.721433 0.175225 8 6 0 2.207509 -1.066881 -0.614153 9 6 0 2.308153 0.426098 -0.323345 10 6 0 1.078152 1.171968 -0.009165 11 8 0 1.719660 1.298989 -1.306887 12 1 0 -3.582382 1.058577 -0.046986 13 1 0 -3.622719 -1.430718 0.017672 14 1 0 -1.499922 -2.702481 0.100641 15 1 0 -1.400907 2.250951 -0.048375 16 1 0 0.918515 -2.755982 -0.153433 17 1 0 1.344861 -1.772814 1.235702 18 1 0 2.035993 -1.187573 -1.689071 19 1 0 3.153776 -1.562243 -0.376060 20 1 0 3.252081 0.790814 0.082772 21 1 0 1.139124 2.077551 0.595339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396534 0.000000 3 C 2.419412 1.396518 0.000000 4 C 2.815759 2.432573 1.398643 0.000000 5 C 2.427135 2.795194 2.415427 1.408261 0.000000 6 C 1.395038 2.411357 2.782548 2.432153 1.398779 7 C 4.330283 3.828078 2.542413 1.515495 2.529641 8 C 5.141388 4.926675 3.786882 2.546303 2.937479 9 C 4.972064 5.168187 4.318799 2.928786 2.558519 10 C 3.792817 4.287248 3.782952 2.507342 1.492183 11 O 4.629920 5.090234 4.538605 3.290983 2.502905 12 H 1.085804 2.159100 3.405523 3.901560 3.410186 13 H 2.157085 1.086157 2.153742 3.412245 3.881327 14 H 3.402630 2.153696 1.087088 2.150551 3.400682 15 H 2.156390 3.399206 3.869585 3.412379 2.150396 16 H 4.833068 4.048679 2.662129 2.152833 3.408997 17 H 4.765459 4.289704 3.060002 2.134801 2.983157 18 H 5.256056 5.020037 3.949758 2.886319 3.273482 19 H 6.172224 5.879979 4.652403 3.479247 3.954374 20 H 5.914253 6.164014 5.306888 3.908623 3.496877 21 H 4.154924 4.872764 4.557782 3.376786 2.202507 6 7 8 9 10 6 C 0.000000 7 C 3.816565 0.000000 8 C 4.308442 1.538707 0.000000 9 C 3.822112 2.533293 1.524364 0.000000 10 C 2.507669 2.899325 2.579516 1.472390 0.000000 11 O 3.405248 3.428462 2.513010 1.440700 1.453186 12 H 2.155696 5.415942 6.193714 5.930836 4.662067 13 H 3.398177 4.694689 5.875640 6.224091 5.373349 14 H 3.869624 2.742774 4.114750 4.946636 4.655092 15 H 1.087070 4.678400 4.934448 4.142804 2.703974 16 H 4.571973 1.094720 2.174128 3.476435 3.933838 17 H 4.230640 1.099191 2.159737 2.862476 3.208202 18 H 4.509346 2.170844 1.095186 2.131482 3.050734 19 H 5.345130 2.170680 1.094300 2.161332 3.452352 20 H 4.697562 3.335235 2.242291 1.090389 2.209004 21 H 2.794216 3.822955 3.534370 2.222139 1.090515 11 12 13 14 15 11 O 0.000000 12 H 5.454980 0.000000 13 H 6.143841 2.490461 0.000000 14 H 5.325281 4.301626 2.475991 0.000000 15 H 3.496859 2.486080 4.300639 4.956662 0.000000 16 H 4.291280 5.900870 4.733752 2.432335 5.519069 17 H 4.005147 5.825786 5.126157 3.200850 5.037735 18 H 2.535571 6.269591 5.915498 4.242725 5.131044 19 H 3.333133 7.235524 6.789198 4.815007 5.949198 20 H 2.130190 6.840937 7.225118 5.897878 4.878472 21 H 2.135801 4.872732 5.942794 5.482517 2.626060 16 17 18 19 20 16 H 0.000000 17 H 1.754447 0.000000 18 H 2.463098 3.061775 0.000000 19 H 2.543810 2.431931 1.764600 0.000000 20 H 4.252186 3.396899 2.921012 2.399389 0.000000 21 H 4.896158 3.908669 4.084597 4.272064 2.526460 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 2.621856 -0.896091 -0.074126 2 6 0 2.781243 0.485497 -0.201085 3 6 0 1.672932 1.329297 -0.101522 4 6 0 0.392335 0.812653 0.120628 5 6 0 0.235311 -0.581989 0.236885 6 6 0 1.348986 -1.423324 0.144867 7 6 0 -0.807994 1.721828 0.291910 8 6 0 -2.103990 1.118588 -0.277402 9 6 0 -2.309034 -0.316516 0.193893 10 6 0 -1.126026 -1.155836 0.446810 11 8 0 -1.937307 -1.345114 -0.743882 12 1 0 3.480747 -1.556421 -0.146517 13 1 0 3.767018 0.906922 -0.375398 14 1 0 1.803741 2.404569 -0.193389 15 1 0 1.212982 -2.497272 0.244166 16 1 0 -0.611027 2.695304 -0.168483 17 1 0 -0.948452 1.912973 1.365202 18 1 0 -2.060498 1.108417 -1.371678 19 1 0 -2.960293 1.736176 0.010387 20 1 0 -3.223852 -0.532199 0.746647 21 1 0 -1.195613 -1.982205 1.154973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2695459 0.9860566 0.7296575 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0456222627 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 = 582.0297628013 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 -0.000023 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 7.77D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1629 986. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1637 1479. Error on total polarization charges = 0.00686 SCF Done: E(RB3LYP) = -462.309967407 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000004635 0.000007312 -0.000004274 2 6 0.000011503 -0.000014730 0.000000228 3 6 -0.000017377 -0.000004042 0.000001966 4 6 0.000026145 0.000008716 -0.000004308 5 6 -0.000022011 -0.000007880 0.000006681 6 6 -0.000012280 -0.000000408 0.000004019 7 6 -0.000003432 0.000016005 -0.000005053 8 6 -0.000004372 -0.000018028 -0.000003804 9 6 0.000031490 -0.000011533 0.000037895 10 6 0.000029203 -0.000000527 -0.000033301 11 8 -0.000022675 0.000019433 -0.000014263 12 1 -0.000003086 -0.000006847 -0.000001486 13 1 0.000001483 -0.000004657 -0.000001712 14 1 0.000001804 -0.000003314 -0.000000886 15 1 0.000000656 -0.000001942 -0.000001754 16 1 0.000002577 -0.000001032 0.000001099 17 1 0.000000350 -0.000002245 0.000003216 18 1 0.000000102 0.000010680 0.000004197 19 1 -0.000000550 0.000006498 0.000003483 20 1 -0.000009614 0.000007627 0.000000013 21 1 -0.000014550 0.000000914 0.000008045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037895 RMS 0.000012161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025828 RMS 0.000004708 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=-9.16D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.68D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00727 0.01198 0.01543 0.01830 Eigenvalues --- 0.02090 0.02106 0.02119 0.02163 0.02170 Eigenvalues --- 0.02186 0.02341 0.02909 0.03740 0.03959 Eigenvalues --- 0.05204 0.05840 0.07912 0.08318 0.09423 Eigenvalues --- 0.11584 0.12524 0.14274 0.14881 0.15940 Eigenvalues --- 0.16000 0.16011 0.16028 0.16996 0.20698 Eigenvalues --- 0.22019 0.22675 0.22680 0.24077 0.27247 Eigenvalues --- 0.28088 0.29336 0.30146 0.31095 0.32069 Eigenvalues --- 0.34012 0.34022 0.34165 0.34262 0.35063 Eigenvalues --- 0.35161 0.35186 0.35191 0.35316 0.36175 Eigenvalues --- 0.38605 0.40060 0.41597 0.44369 0.45863 Eigenvalues --- 0.46380 0.46916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.63857203D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.37675 -0.38952 -0.02318 0.05093 -0.01498 Iteration 1 RMS(Cart)= 0.00017097 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 2.63624 0.00000 -0.00001 -0.00001 -0.00002 2.63622 R3 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R4 2.63904 -0.00001 -0.00002 -0.00001 -0.00003 2.63900 R5 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R6 2.64305 0.00001 0.00004 0.00001 0.00004 2.64310 R7 2.05430 0.00000 0.00001 0.00000 0.00000 2.05430 R8 2.66123 -0.00001 -0.00002 -0.00001 -0.00003 2.66120 R9 2.86387 -0.00001 -0.00002 -0.00001 -0.00003 2.86384 R10 2.64331 0.00000 0.00000 0.00001 0.00001 2.64332 R11 2.81982 0.00001 0.00005 0.00001 0.00006 2.81988 R12 2.05426 0.00000 -0.00001 0.00001 0.00000 2.05426 R13 2.90774 -0.00001 -0.00002 -0.00001 -0.00002 2.90771 R14 2.06872 0.00000 0.00001 0.00000 0.00001 2.06873 R15 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R16 2.88063 0.00001 0.00004 -0.00001 0.00003 2.88066 R17 2.06960 0.00000 0.00001 -0.00002 -0.00001 2.06959 R18 2.06793 0.00000 -0.00002 0.00001 -0.00001 2.06792 R19 2.78241 0.00000 -0.00004 0.00001 -0.00003 2.78238 R20 2.72253 0.00003 0.00004 0.00009 0.00013 2.72266 R21 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R22 2.74612 0.00000 -0.00007 -0.00004 -0.00012 2.74601 R23 2.06077 0.00000 0.00003 -0.00001 0.00002 2.06080 A1 2.08552 0.00000 -0.00001 0.00000 -0.00001 2.08552 A2 2.10053 0.00000 -0.00001 -0.00001 -0.00002 2.10051 A3 2.09714 0.00000 0.00001 0.00001 0.00002 2.09716 A4 2.09519 0.00000 0.00001 0.00000 0.00001 2.09521 A5 2.09672 0.00000 0.00001 -0.00001 -0.00001 2.09672 A6 2.09126 0.00000 -0.00001 0.00001 -0.00001 2.09126 A7 2.11154 0.00000 0.00001 -0.00001 0.00000 2.11154 A8 2.08993 0.00000 -0.00001 0.00001 -0.00001 2.08992 A9 2.08171 0.00000 0.00000 0.00001 0.00001 2.08171 A10 2.07261 0.00000 -0.00004 0.00002 -0.00002 2.07259 A11 2.11945 0.00000 -0.00004 -0.00001 -0.00004 2.11940 A12 2.09033 0.00001 0.00008 -0.00002 0.00006 2.09039 A13 2.09608 0.00000 0.00004 -0.00001 0.00003 2.09611 A14 2.08770 -0.00001 -0.00004 0.00002 -0.00002 2.08768 A15 2.09937 0.00000 0.00000 -0.00001 -0.00001 2.09937 A16 2.10535 0.00000 -0.00001 0.00000 -0.00001 2.10534 A17 2.09655 0.00001 0.00003 0.00001 0.00004 2.09659 A18 2.08128 0.00000 -0.00002 -0.00001 -0.00003 2.08125 A19 1.97153 0.00000 0.00005 0.00001 0.00006 1.97159 A20 1.92137 0.00000 -0.00003 -0.00001 -0.00003 1.92134 A21 1.89219 0.00000 -0.00001 0.00001 0.00000 1.89219 A22 1.92257 0.00000 -0.00002 0.00000 -0.00002 1.92255 A23 1.89845 0.00000 0.00004 0.00000 0.00004 1.89849 A24 1.85355 0.00000 -0.00003 -0.00001 -0.00005 1.85351 A25 1.94764 0.00000 0.00001 0.00002 0.00003 1.94767 A26 1.91759 0.00000 -0.00001 0.00001 0.00000 1.91759 A27 1.91827 0.00000 0.00002 -0.00001 0.00001 1.91828 A28 1.88128 0.00000 -0.00006 -0.00004 -0.00010 1.88117 A29 1.92277 0.00000 -0.00001 0.00001 0.00000 1.92278 A30 1.87453 0.00000 0.00005 0.00000 0.00005 1.87458 A31 2.07338 0.00000 0.00000 -0.00003 -0.00002 2.07336 A32 2.02217 0.00000 -0.00007 -0.00002 -0.00009 2.02208 A33 2.04407 0.00001 0.00008 0.00002 0.00010 2.04417 A34 2.06492 0.00000 0.00000 -0.00001 -0.00002 2.06490 A35 1.98802 0.00000 -0.00007 0.00006 -0.00001 1.98800 A36 2.08245 0.00000 0.00004 0.00001 0.00005 2.08250 A37 2.03101 0.00000 0.00011 0.00001 0.00013 2.03114 A38 2.02750 -0.00001 -0.00018 -0.00002 -0.00020 2.02730 A39 2.08546 0.00001 0.00006 -0.00002 0.00005 2.08550 A40 1.97987 0.00000 0.00008 0.00001 0.00009 1.97996 D1 0.00609 0.00000 0.00002 -0.00007 -0.00005 0.00604 D2 -3.13768 0.00000 0.00002 -0.00007 -0.00005 -3.13773 D3 -3.13708 0.00000 -0.00001 0.00001 0.00000 -3.13708 D4 0.00233 0.00000 0.00000 0.00001 0.00000 0.00234 D5 0.00084 0.00000 -0.00001 0.00007 0.00006 0.00091 D6 3.14044 0.00000 0.00002 0.00001 0.00003 3.14048 D7 -3.13917 0.00000 0.00001 0.00000 0.00001 -3.13916 D8 0.00043 0.00000 0.00005 -0.00007 -0.00002 0.00041 D9 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D10 3.13330 0.00000 0.00000 0.00000 0.00000 3.13329 D11 3.13991 0.00000 -0.00001 -0.00001 -0.00001 3.13990 D12 -0.00612 0.00000 -0.00001 0.00001 0.00000 -0.00613 D13 -0.00526 0.00000 -0.00002 0.00008 0.00006 -0.00520 D14 3.09339 0.00000 -0.00004 -0.00004 -0.00008 3.09330 D15 3.14075 0.00000 -0.00002 0.00007 0.00005 3.14080 D16 -0.04378 0.00000 -0.00004 -0.00005 -0.00009 -0.04388 D17 0.01214 0.00000 0.00003 -0.00007 -0.00004 0.01209 D18 -3.12037 0.00000 -0.00008 -0.00008 -0.00016 -3.12054 D19 -3.08724 0.00000 0.00005 0.00005 0.00010 -3.08715 D20 0.06343 0.00000 -0.00006 0.00004 -0.00002 0.06341 D21 2.55380 0.00000 0.00024 0.00012 0.00037 2.55417 D22 0.39661 0.00000 0.00025 0.00012 0.00038 0.39698 D23 -1.62407 0.00000 0.00032 0.00014 0.00045 -1.62361 D24 -0.63117 0.00000 0.00022 0.00000 0.00022 -0.63094 D25 -2.78836 0.00000 0.00023 0.00000 0.00023 -2.78813 D26 1.47415 0.00000 0.00029 0.00002 0.00031 1.47446 D27 -0.01006 0.00000 -0.00001 -0.00001 -0.00002 -0.01007 D28 3.13351 0.00000 -0.00004 0.00006 0.00001 3.13352 D29 3.12239 0.00000 0.00010 0.00001 0.00011 3.12250 D30 -0.01722 0.00000 0.00007 0.00007 0.00013 -0.01709 D31 0.26738 -0.00001 -0.00018 -0.00007 -0.00024 0.26713 D32 1.44737 0.00001 -0.00007 -0.00001 -0.00008 1.44729 D33 -2.43460 0.00000 -0.00002 0.00000 -0.00001 -2.43461 D34 -2.86511 -0.00001 -0.00029 -0.00008 -0.00037 -2.86548 D35 -1.68512 0.00001 -0.00018 -0.00002 -0.00020 -1.68532 D36 0.71609 0.00000 -0.00013 -0.00001 -0.00013 0.71596 D37 0.84719 0.00000 -0.00016 0.00000 -0.00016 0.84703 D38 -1.23844 0.00000 -0.00008 0.00003 -0.00005 -1.23850 D39 2.98566 0.00000 -0.00015 0.00003 -0.00013 2.98553 D40 3.00373 0.00000 -0.00018 0.00000 -0.00018 3.00355 D41 0.91809 0.00000 -0.00010 0.00003 -0.00007 0.91802 D42 -1.14099 0.00000 -0.00017 0.00002 -0.00014 -1.14113 D43 -1.25455 0.00000 -0.00021 -0.00001 -0.00022 -1.25477 D44 2.94300 0.00000 -0.00013 0.00001 -0.00011 2.94288 D45 0.88391 0.00000 -0.00020 0.00001 -0.00019 0.88373 D46 -0.55145 0.00000 -0.00007 -0.00002 -0.00009 -0.55154 D47 -1.74243 0.00001 -0.00001 0.00004 0.00003 -1.74239 D48 2.11558 0.00000 0.00010 -0.00006 0.00004 2.11562 D49 1.55553 0.00000 -0.00012 -0.00001 -0.00013 1.55540 D50 0.36456 0.00001 -0.00006 0.00005 -0.00001 0.36455 D51 -2.06062 0.00000 0.00005 -0.00006 0.00000 -2.06063 D52 -2.68733 0.00000 -0.00010 -0.00003 -0.00013 -2.68746 D53 2.40488 0.00001 -0.00004 0.00003 -0.00001 2.40487 D54 -0.02030 0.00000 0.00007 -0.00007 0.00000 -0.02030 D55 0.00061 0.00001 0.00024 0.00005 0.00029 0.00091 D56 2.68792 0.00000 0.00001 -0.00002 -0.00001 2.68791 D57 -2.66075 0.00000 0.00004 0.00009 0.00013 -2.66062 D58 0.02656 -0.00001 -0.00018 0.00002 -0.00017 0.02639 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.190890D-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) 1.395 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3986 -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) 1.5155 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4922 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5387 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0947 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0992 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5244 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0952 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0943 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4724 -DE/DX = 0.0 ! ! R20 R(9,11) 1.4407 -DE/DX = 0.0 ! ! R21 R(9,20) 1.0904 -DE/DX = 0.0 ! ! R22 R(10,11) 1.4532 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4917 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.3512 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.157 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0458 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1335 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8206 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9824 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7442 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2729 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7521 -DE/DX = 0.0 ! ! A11 A(3,4,7) 121.4354 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.767 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0964 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.6162 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.2853 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6278 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.1236 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2485 -DE/DX = 0.0 ! ! A19 A(4,7,8) 112.9603 -DE/DX = 0.0 ! ! A20 A(4,7,16) 110.0865 -DE/DX = 0.0 ! ! A21 A(4,7,17) 108.4146 -DE/DX = 0.0 ! ! A22 A(8,7,16) 110.1551 -DE/DX = 0.0 ! ! A23 A(8,7,17) 108.7733 -DE/DX = 0.0 ! ! A24 A(16,7,17) 106.2007 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.5916 -DE/DX = 0.0 ! ! A26 A(7,8,18) 109.8695 -DE/DX = 0.0 ! ! A27 A(7,8,19) 109.9086 -DE/DX = 0.0 ! ! A28 A(9,8,18) 107.7892 -DE/DX = 0.0 ! ! A29 A(9,8,19) 110.1668 -DE/DX = 0.0 ! ! A30 A(18,8,19) 107.4028 -DE/DX = 0.0 ! ! A31 A(8,9,10) 118.7961 -DE/DX = 0.0 ! ! A32 A(8,9,11) 115.8616 -DE/DX = 0.0 ! ! A33 A(8,9,20) 117.1167 -DE/DX = 0.0 ! ! A34 A(10,9,20) 118.3109 -DE/DX = 0.0 ! ! A35 A(11,9,20) 113.9049 -DE/DX = 0.0 ! ! A36 A(5,10,9) 119.3158 -DE/DX = 0.0 ! ! A37 A(5,10,11) 116.3685 -DE/DX = 0.0 ! ! A38 A(5,10,21) 116.1671 -DE/DX = 0.0 ! ! A39 A(9,10,21) 119.488 -DE/DX = 0.0 ! ! A40 A(11,10,21) 113.4381 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.349 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7759 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7415 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0484 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.9342 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.8613 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) 0.0245 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2208 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5247 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9037 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) -0.3508 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3014 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 177.2379 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.952 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -2.5087 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6953 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -178.7843 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -176.8861 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.6343 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 146.3221 -DE/DX = 0.0 ! ! D22 D(3,4,7,16) 22.7238 -DE/DX = 0.0 ! ! D23 D(3,4,7,17) -93.0522 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) -36.1631 -DE/DX = 0.0 ! ! D25 D(5,4,7,16) -159.7614 -DE/DX = 0.0 ! ! D26 D(5,4,7,17) 84.4626 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.5761 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.537 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 178.9 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -0.9868 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) 15.3196 -DE/DX = 0.0 ! ! D32 D(4,5,10,11) 82.9283 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -139.4922 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -164.159 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) -96.5503 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 41.0292 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 48.5405 -DE/DX = 0.0 ! ! D38 D(4,7,8,18) -70.9575 -DE/DX = 0.0 ! ! D39 D(4,7,8,19) 171.0655 -DE/DX = 0.0 ! ! D40 D(16,7,8,9) 172.1009 -DE/DX = 0.0 ! ! D41 D(16,7,8,18) 52.6029 -DE/DX = 0.0 ! ! D42 D(16,7,8,19) -65.3741 -DE/DX = 0.0 ! ! D43 D(17,7,8,9) -71.8805 -DE/DX = 0.0 ! ! D44 D(17,7,8,18) 168.6214 -DE/DX = 0.0 ! ! D45 D(17,7,8,19) 50.6445 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -31.5959 -DE/DX = 0.0 ! ! D47 D(7,8,9,11) -99.8338 -DE/DX = 0.0 ! ! D48 D(7,8,9,20) 121.2136 -DE/DX = 0.0 ! ! D49 D(18,8,9,10) 89.1255 -DE/DX = 0.0 ! ! D50 D(18,8,9,11) 20.8876 -DE/DX = 0.0 ! ! D51 D(18,8,9,20) -118.065 -DE/DX = 0.0 ! ! D52 D(19,8,9,10) -153.9728 -DE/DX = 0.0 ! ! D53 D(19,8,9,11) 137.7893 -DE/DX = 0.0 ! ! D54 D(19,8,9,20) -1.1633 -DE/DX = 0.0 ! ! D55 D(8,9,10,5) 0.035 -DE/DX = 0.0 ! ! D56 D(8,9,10,21) 154.0065 -DE/DX = 0.0 ! ! D57 D(20,9,10,5) -152.4499 -DE/DX = 0.0 ! ! D58 D(20,9,10,21) 1.5215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.653986 0.496287 -0.017295 2 6 0 -2.675289 -0.899581 0.020211 3 6 0 -1.477478 -1.616251 0.063738 4 6 0 -0.243830 -0.957230 0.065975 5 6 0 -0.227532 0.450080 0.016869 6 6 0 -1.429490 1.164674 -0.018274 7 6 0 1.060311 -1.721433 0.175225 8 6 0 2.207509 -1.066881 -0.614153 9 6 0 2.308153 0.426098 -0.323345 10 6 0 1.078152 1.171968 -0.009165 11 8 0 1.719660 1.298989 -1.306887 12 1 0 -3.582382 1.058577 -0.046986 13 1 0 -3.622719 -1.430718 0.017672 14 1 0 -1.499922 -2.702481 0.100641 15 1 0 -1.400907 2.250951 -0.048375 16 1 0 0.918515 -2.755982 -0.153433 17 1 0 1.344861 -1.772814 1.235702 18 1 0 2.035993 -1.187573 -1.689071 19 1 0 3.153776 -1.562243 -0.376060 20 1 0 3.252081 0.790814 0.082772 21 1 0 1.139124 2.077551 0.595339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396534 0.000000 3 C 2.419412 1.396518 0.000000 4 C 2.815759 2.432573 1.398643 0.000000 5 C 2.427135 2.795194 2.415427 1.408261 0.000000 6 C 1.395038 2.411357 2.782548 2.432153 1.398779 7 C 4.330283 3.828078 2.542413 1.515495 2.529641 8 C 5.141388 4.926675 3.786882 2.546303 2.937479 9 C 4.972064 5.168187 4.318799 2.928786 2.558519 10 C 3.792817 4.287248 3.782952 2.507342 1.492183 11 O 4.629920 5.090234 4.538605 3.290983 2.502905 12 H 1.085804 2.159100 3.405523 3.901560 3.410186 13 H 2.157085 1.086157 2.153742 3.412245 3.881327 14 H 3.402630 2.153696 1.087088 2.150551 3.400682 15 H 2.156390 3.399206 3.869585 3.412379 2.150396 16 H 4.833068 4.048679 2.662129 2.152833 3.408997 17 H 4.765459 4.289704 3.060002 2.134801 2.983157 18 H 5.256056 5.020037 3.949758 2.886319 3.273482 19 H 6.172224 5.879979 4.652403 3.479247 3.954374 20 H 5.914253 6.164014 5.306888 3.908623 3.496877 21 H 4.154924 4.872764 4.557782 3.376786 2.202507 6 7 8 9 10 6 C 0.000000 7 C 3.816565 0.000000 8 C 4.308442 1.538707 0.000000 9 C 3.822112 2.533293 1.524364 0.000000 10 C 2.507669 2.899325 2.579516 1.472390 0.000000 11 O 3.405248 3.428462 2.513010 1.440700 1.453186 12 H 2.155696 5.415942 6.193714 5.930836 4.662067 13 H 3.398177 4.694689 5.875640 6.224091 5.373349 14 H 3.869624 2.742774 4.114750 4.946636 4.655092 15 H 1.087070 4.678400 4.934448 4.142804 2.703974 16 H 4.571973 1.094720 2.174128 3.476435 3.933838 17 H 4.230640 1.099191 2.159737 2.862476 3.208202 18 H 4.509346 2.170844 1.095186 2.131482 3.050734 19 H 5.345130 2.170680 1.094300 2.161332 3.452352 20 H 4.697562 3.335235 2.242291 1.090389 2.209004 21 H 2.794216 3.822955 3.534370 2.222139 1.090515 11 12 13 14 15 11 O 0.000000 12 H 5.454980 0.000000 13 H 6.143841 2.490461 0.000000 14 H 5.325281 4.301626 2.475991 0.000000 15 H 3.496859 2.486080 4.300639 4.956662 0.000000 16 H 4.291280 5.900870 4.733752 2.432335 5.519069 17 H 4.005147 5.825786 5.126157 3.200850 5.037735 18 H 2.535571 6.269591 5.915498 4.242725 5.131044 19 H 3.333133 7.235524 6.789198 4.815007 5.949198 20 H 2.130190 6.840937 7.225118 5.897878 4.878472 21 H 2.135801 4.872732 5.942794 5.482517 2.626060 16 17 18 19 20 16 H 0.000000 17 H 1.754447 0.000000 18 H 2.463098 3.061775 0.000000 19 H 2.543810 2.431931 1.764600 0.000000 20 H 4.252186 3.396899 2.921012 2.399389 0.000000 21 H 4.896158 3.908669 4.084597 4.272064 2.526460 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 2.621856 -0.896091 -0.074126 2 6 0 2.781243 0.485497 -0.201085 3 6 0 1.672932 1.329297 -0.101522 4 6 0 0.392335 0.812653 0.120628 5 6 0 0.235311 -0.581989 0.236885 6 6 0 1.348986 -1.423324 0.144867 7 6 0 -0.807994 1.721828 0.291910 8 6 0 -2.103990 1.118588 -0.277402 9 6 0 -2.309034 -0.316516 0.193893 10 6 0 -1.126026 -1.155836 0.446810 11 8 0 -1.937307 -1.345114 -0.743882 12 1 0 3.480747 -1.556421 -0.146517 13 1 0 3.767018 0.906922 -0.375398 14 1 0 1.803741 2.404569 -0.193389 15 1 0 1.212982 -2.497272 0.244166 16 1 0 -0.611027 2.695304 -0.168483 17 1 0 -0.948452 1.912973 1.365202 18 1 0 -2.060498 1.108417 -1.371678 19 1 0 -2.960293 1.736176 0.010387 20 1 0 -3.223852 -0.532199 0.746647 21 1 0 -1.195613 -1.982205 1.154973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2695459 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 4.853501 0.537343 -0.029577 -0.038976 -0.019588 0.503781 2 C 0.537343 4.848343 0.508129 -0.026817 -0.042257 -0.030189 3 C -0.029577 0.508129 4.952966 0.515656 -0.019561 -0.059827 4 C -0.038976 -0.026817 0.515656 4.812211 0.530700 -0.037005 5 C -0.019588 -0.042257 -0.019561 0.530700 4.787206 0.498132 6 C 0.503781 -0.030189 -0.059827 -0.037005 0.498132 4.980105 7 C -0.000307 0.007172 -0.061010 0.341802 -0.053281 0.009471 8 C 0.000020 -0.000200 0.002509 -0.033607 -0.010748 0.000154 9 C -0.000242 0.000014 0.000341 -0.022610 -0.012098 0.004951 10 C 0.006870 -0.000162 0.008880 -0.039410 0.359476 -0.068880 11 O 0.000043 -0.000005 -0.000007 0.003816 -0.043545 -0.002140 12 H 0.368879 -0.039644 0.004173 0.001019 0.003342 -0.035904 13 H -0.040216 0.368768 -0.036392 0.003652 0.000944 0.004357 14 H 0.004581 -0.043755 0.367222 -0.039322 0.005201 0.000582 15 H -0.041392 0.004450 0.000629 0.004611 -0.041414 0.368364 16 H 0.000003 0.000166 -0.004849 -0.034679 0.004345 -0.000134 17 H 0.000048 -0.000240 -0.001574 -0.032124 -0.003234 -0.000140 18 H -0.000010 -0.000006 0.000262 -0.002461 0.001765 -0.000039 19 H 0.000000 0.000002 -0.000132 0.004478 0.000098 0.000003 20 H 0.000002 0.000000 0.000002 0.000990 -0.000034 -0.000158 21 H 0.000045 -0.000001 -0.000156 0.004830 -0.043964 -0.007639 7 8 9 10 11 12 1 C -0.000307 0.000020 -0.000242 0.006870 0.000043 0.368879 2 C 0.007172 -0.000200 0.000014 -0.000162 -0.000005 -0.039644 3 C -0.061010 0.002509 0.000341 0.008880 -0.000007 0.004173 4 C 0.341802 -0.033607 -0.022610 -0.039410 0.003816 0.001019 5 C -0.053281 -0.010748 -0.012098 0.359476 -0.043545 0.003342 6 C 0.009471 0.000154 0.004951 -0.068880 -0.002140 -0.035904 7 C 5.036409 0.355907 -0.031464 -0.027079 -0.001476 0.000008 8 C 0.355907 4.957587 0.372923 -0.036931 -0.029635 0.000000 9 C -0.031464 0.372923 4.857644 0.302144 0.135276 0.000002 10 C -0.027079 -0.036931 0.302144 4.964277 0.141574 -0.000176 11 O -0.001476 -0.029635 0.135276 0.141574 8.336591 0.000001 12 H 0.000008 0.000000 0.000002 -0.000176 0.000001 0.610486 13 H -0.000162 0.000002 0.000000 0.000007 0.000000 -0.005505 14 H -0.009651 0.000155 0.000001 -0.000172 0.000002 -0.000184 15 H -0.000170 0.000002 0.000110 -0.007568 0.000273 -0.005336 16 H 0.372768 -0.029270 0.004327 0.000579 -0.000149 0.000000 17 H 0.374773 -0.038354 -0.003555 0.001043 -0.000116 0.000000 18 H -0.033469 0.372333 -0.033782 0.000150 -0.000992 0.000000 19 H -0.029186 0.359784 -0.029498 0.003039 0.002464 0.000000 20 H 0.002147 -0.048029 0.376280 -0.019907 -0.026483 0.000000 21 H -0.000433 0.002258 -0.030610 0.378799 -0.029063 0.000000 13 14 15 16 17 18 1 C -0.040216 0.004581 -0.041392 0.000003 0.000048 -0.000010 2 C 0.368768 -0.043755 0.004450 0.000166 -0.000240 -0.000006 3 C -0.036392 0.367222 0.000629 -0.004849 -0.001574 0.000262 4 C 0.003652 -0.039322 0.004611 -0.034679 -0.032124 -0.002461 5 C 0.000944 0.005201 -0.041414 0.004345 -0.003234 0.001765 6 C 0.004357 0.000582 0.368364 -0.000134 -0.000140 -0.000039 7 C -0.000162 -0.009651 -0.000170 0.372768 0.374773 -0.033469 8 C 0.000002 0.000155 0.000002 -0.029270 -0.038354 0.372333 9 C 0.000000 0.000001 0.000110 0.004327 -0.003555 -0.033782 10 C 0.000007 -0.000172 -0.007568 0.000579 0.001043 0.000150 11 O 0.000000 0.000002 0.000273 -0.000149 -0.000116 -0.000992 12 H -0.005505 -0.000184 -0.005336 0.000000 0.000000 0.000000 13 H 0.611712 -0.005684 -0.000187 -0.000008 0.000003 0.000000 14 H -0.005684 0.622266 0.000019 0.005358 0.000407 -0.000014 15 H -0.000187 0.000019 0.615217 0.000003 0.000002 0.000001 16 H -0.000008 0.005358 0.000003 0.611504 -0.034280 -0.006126 17 H 0.000003 0.000407 0.000002 -0.034280 0.610979 0.005683 18 H 0.000000 -0.000014 0.000001 -0.006126 0.005683 0.599084 19 H 0.000000 -0.000005 0.000000 -0.001567 -0.005298 -0.029382 20 H 0.000000 0.000000 0.000000 -0.000175 0.000377 0.003813 21 H 0.000000 0.000003 0.003629 -0.000004 -0.000042 -0.000113 19 20 21 1 C 0.000000 0.000002 0.000045 2 C 0.000002 0.000000 -0.000001 3 C -0.000132 0.000002 -0.000156 4 C 0.004478 0.000990 0.004830 5 C 0.000098 -0.000034 -0.043964 6 C 0.000003 -0.000158 -0.007639 7 C -0.029186 0.002147 -0.000433 8 C 0.359784 -0.048029 0.002258 9 C -0.029498 0.376280 -0.030610 10 C 0.003039 -0.019907 0.378799 11 O 0.002464 -0.026483 -0.029063 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H -0.000005 0.000000 0.000003 15 H 0.000000 0.000000 0.003629 16 H -0.001567 -0.000175 -0.000004 17 H -0.005298 0.000377 -0.000042 18 H -0.029382 0.003813 -0.000113 19 H 0.622232 -0.004655 0.000030 20 H -0.004655 0.606506 -0.001356 21 H 0.000030 -0.001356 0.610053 Mulliken charges: 1 1 C -0.104808 2 C -0.091110 3 C -0.147683 4 C 0.083246 5 C 0.098515 6 C -0.127844 7 C -0.252767 8 C -0.196859 9 C 0.109846 10 C 0.033448 11 O -0.486429 12 H 0.098840 13 H 0.098709 14 H 0.092989 15 H 0.098759 16 H 0.112189 17 H 0.125642 18 H 0.123305 19 H 0.107593 20 H 0.110681 21 H 0.113735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005968 2 C 0.007599 3 C -0.054694 4 C 0.083246 5 C 0.098515 6 C -0.029085 7 C -0.014935 8 C 0.034039 9 C 0.220528 10 C 0.147183 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= -1264.7153 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= 5.820297628013D+02 E-N=-2.237606723401D+03 KE= 4.579235946756D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C10H10O1\SCAN-USER-1\21-Mar -2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NM R EmpiricalDispersion=GD3\\RS dinaph\\0,1\C,-2.6539858566,0.496287137, -0.0172948853\C,-2.6752892785,-0.8995806461,0.0202114238\C,-1.47747803 96,-1.6162514848,0.0637378242\C,-0.2438297908,-0.9572304149,0.06597501 99\C,-0.2275316916,0.4500798518,0.0168693239\C,-1.429490014,1.16467384 32,-0.0182743993\C,1.0603107035,-1.7214334558,0.1752245667\C,2.2075090 645,-1.0668812786,-0.614153016\C,2.3081531817,0.426098176,-0.323344726 6\C,1.0781518417,1.1719675337,-0.0091650722\O,1.7196604243,1.298988910 2,-1.3068872123\H,-3.5823823196,1.0585766583,-0.0469862033\H,-3.622719 2956,-1.4307182001,0.0176717838\H,-1.4999223825,-2.7024811945,0.100641 145\H,-1.4009067546,2.2509507306,-0.0483746042\H,0.9185147348,-2.75598 1944,-0.1534325611\H,1.3448612259,-1.7728135712,1.2357018201\H,2.03599 33799,-1.1875726197,-1.6890712854\H,3.1537757637,-1.5622428177,-0.3760 598783\H,3.252080989,0.790814166,0.0827721725\H,1.1391241145,2.0775506 206,0.5953387642\\Version=ES64L-G09RevD.01\State=1-A\HF=-462.3099674\R MSD=3.847e-09\RMSF=1.216e-05\Dipole=0.0089572,-0.5858956,0.810082\Quad rupole=3.5780597,1.4331954,-5.0112551,-2.1810299,2.5717588,2.6040777\P G=C01 [X(C10H10O1)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 25 minutes 6.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 06:37:45 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------- RS dinaph --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6539858566,0.496287137,-0.0172948853 C,0,-2.6752892785,-0.8995806461,0.0202114238 C,0,-1.4774780396,-1.6162514848,0.0637378242 C,0,-0.2438297908,-0.9572304149,0.0659750199 C,0,-0.2275316916,0.4500798518,0.0168693239 C,0,-1.429490014,1.1646738432,-0.0182743993 C,0,1.0603107035,-1.7214334558,0.1752245667 C,0,2.2075090645,-1.0668812786,-0.614153016 C,0,2.3081531817,0.426098176,-0.3233447266 C,0,1.0781518417,1.1719675337,-0.0091650722 O,0,1.7196604243,1.2989889102,-1.3068872123 H,0,-3.5823823196,1.0585766583,-0.0469862033 H,0,-3.6227192956,-1.4307182001,0.0176717838 H,0,-1.4999223825,-2.7024811945,0.100641145 H,0,-1.4009067546,2.2509507306,-0.0483746042 H,0,0.9185147348,-2.755981944,-0.1534325611 H,0,1.3448612259,-1.7728135712,1.2357018201 H,0,2.0359933799,-1.1875726197,-1.6890712854 H,0,3.1537757637,-1.5622428177,-0.3760598783 H,0,3.252080989,0.790814166,0.0827721725 H,0,1.1391241145,2.0775506206,0.5953387642 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) 1.395 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3965 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3986 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) 1.5155 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3988 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4922 calculate D2E/DX2 analytically ! ! R12 R(6,15) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.5387 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0947 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.5244 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.0952 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0943 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.4724 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.4407 calculate D2E/DX2 analytically ! ! R21 R(9,20) 1.0904 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.4532 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.4917 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.3512 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.157 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0458 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.1335 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.8206 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9824 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 119.7442 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.2729 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.7521 calculate D2E/DX2 analytically ! ! A11 A(3,4,7) 121.4354 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 119.767 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0964 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.6162 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 120.2853 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6278 calculate D2E/DX2 analytically ! ! A17 A(1,6,15) 120.1236 calculate D2E/DX2 analytically ! ! A18 A(5,6,15) 119.2485 calculate D2E/DX2 analytically ! ! A19 A(4,7,8) 112.9603 calculate D2E/DX2 analytically ! ! A20 A(4,7,16) 110.0865 calculate D2E/DX2 analytically ! ! A21 A(4,7,17) 108.4146 calculate D2E/DX2 analytically ! ! A22 A(8,7,16) 110.1551 calculate D2E/DX2 analytically ! ! A23 A(8,7,17) 108.7733 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 106.2007 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.5916 calculate D2E/DX2 analytically ! ! A26 A(7,8,18) 109.8695 calculate D2E/DX2 analytically ! ! A27 A(7,8,19) 109.9086 calculate D2E/DX2 analytically ! ! A28 A(9,8,18) 107.7892 calculate D2E/DX2 analytically ! ! A29 A(9,8,19) 110.1668 calculate D2E/DX2 analytically ! ! A30 A(18,8,19) 107.4028 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 118.7961 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 115.8616 calculate D2E/DX2 analytically ! ! A33 A(8,9,20) 117.1167 calculate D2E/DX2 analytically ! ! A34 A(10,9,20) 118.3109 calculate D2E/DX2 analytically ! ! A35 A(11,9,20) 113.9049 calculate D2E/DX2 analytically ! ! A36 A(5,10,9) 119.3158 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 116.3685 calculate D2E/DX2 analytically ! ! A38 A(5,10,21) 116.1671 calculate D2E/DX2 analytically ! ! A39 A(9,10,21) 119.488 calculate D2E/DX2 analytically ! ! A40 A(11,10,21) 113.4381 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.349 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.7759 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.7415 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,13) 0.1336 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0484 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,15) 179.9342 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) -179.8613 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,15) 0.0245 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2208 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5247 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9037 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,14) -0.3508 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3014 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,7) 177.2379 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.952 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,7) -2.5087 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.6953 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -178.7843 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) -176.8861 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,10) 3.6343 calculate D2E/DX2 analytically ! ! D21 D(3,4,7,8) 146.3221 calculate D2E/DX2 analytically ! ! D22 D(3,4,7,16) 22.7238 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,17) -93.0522 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,8) -36.1631 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,16) -159.7614 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,17) 84.4626 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.5761 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,15) 179.537 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,1) 178.9 calculate D2E/DX2 analytically ! ! D30 D(10,5,6,15) -0.9868 calculate D2E/DX2 analytically ! ! D31 D(4,5,10,9) 15.3196 calculate D2E/DX2 analytically ! ! D32 D(4,5,10,11) 82.9283 calculate D2E/DX2 analytically ! ! D33 D(4,5,10,21) -139.4922 calculate D2E/DX2 analytically ! ! D34 D(6,5,10,9) -164.159 calculate D2E/DX2 analytically ! ! D35 D(6,5,10,11) -96.5503 calculate D2E/DX2 analytically ! ! D36 D(6,5,10,21) 41.0292 calculate D2E/DX2 analytically ! ! D37 D(4,7,8,9) 48.5405 calculate D2E/DX2 analytically ! ! D38 D(4,7,8,18) -70.9575 calculate D2E/DX2 analytically ! ! D39 D(4,7,8,19) 171.0655 calculate D2E/DX2 analytically ! ! D40 D(16,7,8,9) 172.1009 calculate D2E/DX2 analytically ! ! D41 D(16,7,8,18) 52.6029 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,19) -65.3741 calculate D2E/DX2 analytically ! ! D43 D(17,7,8,9) -71.8805 calculate D2E/DX2 analytically ! ! D44 D(17,7,8,18) 168.6214 calculate D2E/DX2 analytically ! ! D45 D(17,7,8,19) 50.6445 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,10) -31.5959 calculate D2E/DX2 analytically ! ! D47 D(7,8,9,11) -99.8338 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,20) 121.2136 calculate D2E/DX2 analytically ! ! D49 D(18,8,9,10) 89.1255 calculate D2E/DX2 analytically ! ! D50 D(18,8,9,11) 20.8876 calculate D2E/DX2 analytically ! ! D51 D(18,8,9,20) -118.065 calculate D2E/DX2 analytically ! ! D52 D(19,8,9,10) -153.9728 calculate D2E/DX2 analytically ! ! D53 D(19,8,9,11) 137.7893 calculate D2E/DX2 analytically ! ! D54 D(19,8,9,20) -1.1633 calculate D2E/DX2 analytically ! ! D55 D(8,9,10,5) 0.035 calculate D2E/DX2 analytically ! ! D56 D(8,9,10,21) 154.0065 calculate D2E/DX2 analytically ! ! D57 D(20,9,10,5) -152.4499 calculate D2E/DX2 analytically ! ! D58 D(20,9,10,21) 1.5215 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 -2.653986 0.496287 -0.017295 2 6 0 -2.675289 -0.899581 0.020211 3 6 0 -1.477478 -1.616251 0.063738 4 6 0 -0.243830 -0.957230 0.065975 5 6 0 -0.227532 0.450080 0.016869 6 6 0 -1.429490 1.164674 -0.018274 7 6 0 1.060311 -1.721433 0.175225 8 6 0 2.207509 -1.066881 -0.614153 9 6 0 2.308153 0.426098 -0.323345 10 6 0 1.078152 1.171968 -0.009165 11 8 0 1.719660 1.298989 -1.306887 12 1 0 -3.582382 1.058577 -0.046986 13 1 0 -3.622719 -1.430718 0.017672 14 1 0 -1.499922 -2.702481 0.100641 15 1 0 -1.400907 2.250951 -0.048375 16 1 0 0.918515 -2.755982 -0.153433 17 1 0 1.344861 -1.772814 1.235702 18 1 0 2.035993 -1.187573 -1.689071 19 1 0 3.153776 -1.562243 -0.376060 20 1 0 3.252081 0.790814 0.082772 21 1 0 1.139124 2.077551 0.595339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396534 0.000000 3 C 2.419412 1.396518 0.000000 4 C 2.815759 2.432573 1.398643 0.000000 5 C 2.427135 2.795194 2.415427 1.408261 0.000000 6 C 1.395038 2.411357 2.782548 2.432153 1.398779 7 C 4.330283 3.828078 2.542413 1.515495 2.529641 8 C 5.141388 4.926675 3.786882 2.546303 2.937479 9 C 4.972064 5.168187 4.318799 2.928786 2.558519 10 C 3.792817 4.287248 3.782952 2.507342 1.492183 11 O 4.629920 5.090234 4.538605 3.290983 2.502905 12 H 1.085804 2.159100 3.405523 3.901560 3.410186 13 H 2.157085 1.086157 2.153742 3.412245 3.881327 14 H 3.402630 2.153696 1.087088 2.150551 3.400682 15 H 2.156390 3.399206 3.869585 3.412379 2.150396 16 H 4.833068 4.048679 2.662129 2.152833 3.408997 17 H 4.765459 4.289704 3.060002 2.134801 2.983157 18 H 5.256056 5.020037 3.949758 2.886319 3.273482 19 H 6.172224 5.879979 4.652403 3.479247 3.954374 20 H 5.914253 6.164014 5.306888 3.908623 3.496877 21 H 4.154924 4.872764 4.557782 3.376786 2.202507 6 7 8 9 10 6 C 0.000000 7 C 3.816565 0.000000 8 C 4.308442 1.538707 0.000000 9 C 3.822112 2.533293 1.524364 0.000000 10 C 2.507669 2.899325 2.579516 1.472390 0.000000 11 O 3.405248 3.428462 2.513010 1.440700 1.453186 12 H 2.155696 5.415942 6.193714 5.930836 4.662067 13 H 3.398177 4.694689 5.875640 6.224091 5.373349 14 H 3.869624 2.742774 4.114750 4.946636 4.655092 15 H 1.087070 4.678400 4.934448 4.142804 2.703974 16 H 4.571973 1.094720 2.174128 3.476435 3.933838 17 H 4.230640 1.099191 2.159737 2.862476 3.208202 18 H 4.509346 2.170844 1.095186 2.131482 3.050734 19 H 5.345130 2.170680 1.094300 2.161332 3.452352 20 H 4.697562 3.335235 2.242291 1.090389 2.209004 21 H 2.794216 3.822955 3.534370 2.222139 1.090515 11 12 13 14 15 11 O 0.000000 12 H 5.454980 0.000000 13 H 6.143841 2.490461 0.000000 14 H 5.325281 4.301626 2.475991 0.000000 15 H 3.496859 2.486080 4.300639 4.956662 0.000000 16 H 4.291280 5.900870 4.733752 2.432335 5.519069 17 H 4.005147 5.825786 5.126157 3.200850 5.037735 18 H 2.535571 6.269591 5.915498 4.242725 5.131044 19 H 3.333133 7.235524 6.789198 4.815007 5.949198 20 H 2.130190 6.840937 7.225118 5.897878 4.878472 21 H 2.135801 4.872732 5.942794 5.482517 2.626060 16 17 18 19 20 16 H 0.000000 17 H 1.754447 0.000000 18 H 2.463098 3.061775 0.000000 19 H 2.543810 2.431931 1.764600 0.000000 20 H 4.252186 3.396899 2.921012 2.399389 0.000000 21 H 4.896158 3.908669 4.084597 4.272064 2.526460 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 2.621856 -0.896091 -0.074126 2 6 0 2.781243 0.485497 -0.201085 3 6 0 1.672932 1.329297 -0.101522 4 6 0 0.392335 0.812653 0.120628 5 6 0 0.235311 -0.581989 0.236885 6 6 0 1.348986 -1.423324 0.144867 7 6 0 -0.807994 1.721828 0.291910 8 6 0 -2.103990 1.118588 -0.277402 9 6 0 -2.309034 -0.316516 0.193893 10 6 0 -1.126026 -1.155836 0.446810 11 8 0 -1.937307 -1.345114 -0.743882 12 1 0 3.480747 -1.556421 -0.146517 13 1 0 3.767018 0.906922 -0.375398 14 1 0 1.803741 2.404569 -0.193389 15 1 0 1.212982 -2.497272 0.244166 16 1 0 -0.611027 2.695304 -0.168483 17 1 0 -0.948452 1.912973 1.365202 18 1 0 -2.060498 1.108417 -1.371678 19 1 0 -2.960293 1.736176 0.010387 20 1 0 -3.223852 -0.532199 0.746647 21 1 0 -1.195613 -1.982205 1.154973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2695459 0.9860566 0.7296575 Standard basis: 6-31G(d,p) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 378 primitive gaussians, 215 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 582.0456222627 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 = 582.0297628013 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 7.22D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1629 986. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1637 1479. 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 = 70.4260 Anisotropy = 165.3643 XX= 7.1019 YX= 40.2336 ZX= 21.7869 XY= 40.3028 YY= 26.6015 ZY= 5.7233 XZ= 19.8529 YZ= 3.2040 ZZ= 177.5746 Eigenvalues: -25.5057 56.1149 180.6689 2 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 3 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= 10.7270 ZZ= 164.2354 Eigenvalues: -23.1796 60.2798 168.8102 4 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 5 C Isotropic = 61.7996 Anisotropy = 175.3846 XX= -9.8350 YX= -18.8697 ZX= 27.1888 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 6 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 7 C Isotropic = 161.9899 Anisotropy = 16.1790 XX= 170.2369 YX= -1.0791 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 8 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 158.5095 178.6165 9 C Isotropic = 139.3490 Anisotropy = 51.7685 XX= 114.6449 YX= 37.3181 ZX= -11.3737 XY= 30.3457 YY= 151.4612 ZY= -1.1267 XZ= -13.7075 YZ= 0.0727 ZZ= 151.9409 Eigenvalues: 92.6549 151.5308 173.8613 10 C Isotropic = 139.9777 Anisotropy = 52.3376 XX= 128.0973 YX= 30.0036 ZX= -13.0224 XY= 37.4314 YY= 140.1028 ZY= 0.1195 XZ= -13.0430 YZ= -9.8965 ZZ= 151.7330 Eigenvalues: 98.9263 146.1373 174.8694 11 O Isotropic = 244.0069 Anisotropy = 162.6901 XX= 320.6073 YX= -7.7673 ZX= -51.1175 XY= 9.3236 YY= 278.9263 ZY= -119.9071 XZ= -9.2437 YZ= -115.8637 ZZ= 132.4871 Eigenvalues: 64.2875 315.2662 352.4670 12 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 13 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 14 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 15 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 16 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 17 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 18 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 19 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 20 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= -0.9835 ZZ= 25.5908 Eigenvalues: 21.4834 27.0455 36.2605 21 H Isotropic = 28.1866 Anisotropy = 11.7226 XX= 26.6384 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 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. 38 vectors produced by pass 5 Test12= 1.04D-14 1.52D-09 XBig12= 6.09D-10 2.53D-06. 6 vectors produced by pass 6 Test12= 1.04D-14 1.52D-09 XBig12= 4.76D-13 8.08D-08. 3 vectors produced by pass 7 Test12= 1.04D-14 1.52D-09 XBig12= 6.46D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 362 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 0.494873D+01 0.411962D+01 -0.169153D+02 2 -0.281127D+02 -0.622135D+01 -0.271008D+02 3 -0.401214D+01 -0.578135D+02 0.117425D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.142627D+01 -0.287677D+00 -0.449940D+02 2 -0.239943D+02 -0.518389D+01 0.178364D+02 3 0.356198D+02 -0.159738D+03 0.375762D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.216698D+01 0.296302D+01 0.406008D+01 2 0.296302D+01 0.176551D+01 0.349090D+01 3 0.406008D+01 0.349090D+01 0.303096D+00 OR G Eigenvalues: -5.1960 -2.0780 7.1756 Iso= 0.0328 Eigenvectors: (1) 0.822492 -0.066835 -0.564836 (2) -0.324316 0.760707 -0.562267 (3) 0.467254 0.645646 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): 0.0653 0.0813 0.0828 0.0408 0.0447 0.1193 0.3562 0.5448 -0.1326 -0.0614 0.0779 -0.2098 0.0528 0.0737 0.4214 -0.2143 0.5905 -0.0383 -0.1091 -0.0248 -0.1192 -0.0389 0.0234 0.0534 -0.5616 0.2168 0.0781 -0.0931 -0.0536 -0.6885 -0.1603 -0.0830 -0.4438 -0.1832 -0.2157 0.3031 0.0645 -0.1203 0.3026 -0.0166 -0.0539 -0.5220 0.1414 -0.2129 0.0298 0.1629 0.0229 0.4528 0.0497 -0.0321 -0.0450 0.5556 0.0421 -0.1585 -0.0436 -0.1499 0.0827 0.0656 0.0139 0.0868 -0.1734 -0.1642 -0.0679 0.0137 0.1116 0.1403 -0.0418 0.0681 0.0007 -0.1280 0.0490 -0.1224 0.0402 -0.1339 -0.0342 0.1454 0.0524 -0.7128 0.0646 0.4024 -0.1538 -0.0498 0.0575 0.3210 -0.0298 -0.0486 0.1962 -0.2325 -0.0996 0.1771 -0.1483 0.1189 -0.5293 -0.2823 -0.0026 0.6222 0.7454 -0.8788 0.1407 0.0125 -0.0106 0.1240 0.0126 0.0123 0.0776 0.0210 -0.0575 -0.0115 -0.0107 -0.0264 -0.0893 0.0128 -0.0037 0.1214 -0.0285 -0.0351 0.0242 -0.0259 -0.0149 -0.1379 0.0039 -0.0190 -0.0866 -0.0541 -0.0792 0.0509 0.0246 0.0057 0.1160 -0.0010 -0.0156 -0.1077 0.0435 -0.0938 -0.0034 0.0054 -0.0723 -0.0450 0.1745 0.0283 0.1353 0.0626 0.0081 -0.0220 0.0372 0.1660 0.0705 -0.1653 -0.0138 -0.0516 -0.1707 -0.0466 -0.0061 0.0058 -0.1244 0.0303 0.1635 -0.0172 0.0529 -0.0970 -0.1992 -0.0028 0.0336 0.1099 -0.0217 -0.0784 -0.0422 -0.0261 0.0571 0.0983 0.0172 0.0263 0.1031 -0.0212 -0.0180 -0.0004 0.0825 -0.0109 0.0665 -0.0515 0.0348 0.0371 0.0297 -0.0529 0.0343 0.0467 -0.0513 0.0019 -0.0453 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 4.853501 0.537343 -0.029577 -0.038976 -0.019588 0.503781 2 C 0.537343 4.848342 0.508129 -0.026817 -0.042257 -0.030189 3 C -0.029577 0.508129 4.952965 0.515656 -0.019561 -0.059827 4 C -0.038976 -0.026817 0.515656 4.812211 0.530700 -0.037005 5 C -0.019588 -0.042257 -0.019561 0.530700 4.787206 0.498132 6 C 0.503781 -0.030189 -0.059827 -0.037005 0.498132 4.980106 7 C -0.000307 0.007172 -0.061010 0.341802 -0.053281 0.009471 8 C 0.000020 -0.000200 0.002509 -0.033607 -0.010748 0.000154 9 C -0.000242 0.000014 0.000341 -0.022610 -0.012098 0.004951 10 C 0.006870 -0.000162 0.008880 -0.039410 0.359476 -0.068880 11 O 0.000043 -0.000005 -0.000007 0.003816 -0.043545 -0.002140 12 H 0.368879 -0.039644 0.004173 0.001019 0.003342 -0.035904 13 H -0.040216 0.368768 -0.036392 0.003652 0.000944 0.004357 14 H 0.004581 -0.043755 0.367222 -0.039322 0.005201 0.000582 15 H -0.041392 0.004450 0.000629 0.004611 -0.041414 0.368364 16 H 0.000003 0.000166 -0.004849 -0.034679 0.004345 -0.000134 17 H 0.000048 -0.000240 -0.001574 -0.032124 -0.003234 -0.000140 18 H -0.000010 -0.000006 0.000262 -0.002461 0.001765 -0.000039 19 H 0.000000 0.000002 -0.000132 0.004478 0.000098 0.000003 20 H 0.000002 0.000000 0.000002 0.000990 -0.000034 -0.000158 21 H 0.000045 -0.000001 -0.000156 0.004830 -0.043964 -0.007639 7 8 9 10 11 12 1 C -0.000307 0.000020 -0.000242 0.006870 0.000043 0.368879 2 C 0.007172 -0.000200 0.000014 -0.000162 -0.000005 -0.039644 3 C -0.061010 0.002509 0.000341 0.008880 -0.000007 0.004173 4 C 0.341802 -0.033607 -0.022610 -0.039410 0.003816 0.001019 5 C -0.053281 -0.010748 -0.012098 0.359476 -0.043545 0.003342 6 C 0.009471 0.000154 0.004951 -0.068880 -0.002140 -0.035904 7 C 5.036409 0.355907 -0.031464 -0.027079 -0.001476 0.000008 8 C 0.355907 4.957587 0.372923 -0.036931 -0.029635 0.000000 9 C -0.031464 0.372923 4.857644 0.302144 0.135276 0.000002 10 C -0.027079 -0.036931 0.302144 4.964277 0.141574 -0.000176 11 O -0.001476 -0.029635 0.135276 0.141574 8.336591 0.000001 12 H 0.000008 0.000000 0.000002 -0.000176 0.000001 0.610486 13 H -0.000162 0.000002 0.000000 0.000007 0.000000 -0.005505 14 H -0.009651 0.000155 0.000001 -0.000172 0.000002 -0.000184 15 H -0.000170 0.000002 0.000110 -0.007568 0.000273 -0.005336 16 H 0.372768 -0.029270 0.004327 0.000579 -0.000149 0.000000 17 H 0.374773 -0.038354 -0.003555 0.001043 -0.000116 0.000000 18 H -0.033469 0.372333 -0.033782 0.000150 -0.000992 0.000000 19 H -0.029186 0.359784 -0.029498 0.003039 0.002464 0.000000 20 H 0.002147 -0.048029 0.376280 -0.019907 -0.026483 0.000000 21 H -0.000433 0.002258 -0.030610 0.378799 -0.029063 0.000000 13 14 15 16 17 18 1 C -0.040216 0.004581 -0.041392 0.000003 0.000048 -0.000010 2 C 0.368768 -0.043755 0.004450 0.000166 -0.000240 -0.000006 3 C -0.036392 0.367222 0.000629 -0.004849 -0.001574 0.000262 4 C 0.003652 -0.039322 0.004611 -0.034679 -0.032124 -0.002461 5 C 0.000944 0.005201 -0.041414 0.004345 -0.003234 0.001765 6 C 0.004357 0.000582 0.368364 -0.000134 -0.000140 -0.000039 7 C -0.000162 -0.009651 -0.000170 0.372768 0.374773 -0.033469 8 C 0.000002 0.000155 0.000002 -0.029270 -0.038354 0.372333 9 C 0.000000 0.000001 0.000110 0.004327 -0.003555 -0.033782 10 C 0.000007 -0.000172 -0.007568 0.000579 0.001043 0.000150 11 O 0.000000 0.000002 0.000273 -0.000149 -0.000116 -0.000992 12 H -0.005505 -0.000184 -0.005336 0.000000 0.000000 0.000000 13 H 0.611712 -0.005684 -0.000187 -0.000008 0.000003 0.000000 14 H -0.005684 0.622266 0.000019 0.005358 0.000407 -0.000014 15 H -0.000187 0.000019 0.615217 0.000003 0.000002 0.000001 16 H -0.000008 0.005358 0.000003 0.611504 -0.034280 -0.006126 17 H 0.000003 0.000407 0.000002 -0.034280 0.610979 0.005683 18 H 0.000000 -0.000014 0.000001 -0.006126 0.005683 0.599084 19 H 0.000000 -0.000005 0.000000 -0.001567 -0.005298 -0.029382 20 H 0.000000 0.000000 0.000000 -0.000175 0.000377 0.003813 21 H 0.000000 0.000003 0.003629 -0.000004 -0.000042 -0.000113 19 20 21 1 C 0.000000 0.000002 0.000045 2 C 0.000002 0.000000 -0.000001 3 C -0.000132 0.000002 -0.000156 4 C 0.004478 0.000990 0.004830 5 C 0.000098 -0.000034 -0.043964 6 C 0.000003 -0.000158 -0.007639 7 C -0.029186 0.002147 -0.000433 8 C 0.359784 -0.048029 0.002258 9 C -0.029498 0.376280 -0.030610 10 C 0.003039 -0.019907 0.378799 11 O 0.002464 -0.026483 -0.029063 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H -0.000005 0.000000 0.000003 15 H 0.000000 0.000000 0.003629 16 H -0.001567 -0.000175 -0.000004 17 H -0.005298 0.000377 -0.000042 18 H -0.029382 0.003813 -0.000113 19 H 0.622232 -0.004655 0.000030 20 H -0.004655 0.606506 -0.001356 21 H 0.000030 -0.001356 0.610053 Mulliken charges: 1 1 C -0.104808 2 C -0.091110 3 C -0.147683 4 C 0.083246 5 C 0.098515 6 C -0.127844 7 C -0.252767 8 C -0.196859 9 C 0.109847 10 C 0.033448 11 O -0.486429 12 H 0.098840 13 H 0.098709 14 H 0.092989 15 H 0.098759 16 H 0.112189 17 H 0.125642 18 H 0.123305 19 H 0.107593 20 H 0.110681 21 H 0.113735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005968 2 C 0.007599 3 C -0.054694 4 C 0.083246 5 C 0.098515 6 C -0.029085 7 C -0.014935 8 C 0.034039 9 C 0.220528 10 C 0.147183 11 O -0.486429 APT charges: 1 1 C -0.065667 2 C 0.000243 3 C -0.057874 4 C 0.049749 5 C -0.090768 6 C 0.000162 7 C 0.148844 8 C 0.090064 9 C 0.390585 10 C 0.486604 11 O -0.723098 12 H 0.016500 13 H 0.015724 14 H 0.015862 15 H 0.022763 16 H -0.043702 17 H -0.066426 18 H -0.024546 19 H -0.048129 20 H -0.059121 21 H -0.057769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049167 2 C 0.015967 3 C -0.042012 4 C 0.049749 5 C -0.090768 6 C 0.022926 7 C 0.038716 8 C 0.017389 9 C 0.331464 10 C 0.428835 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= -1264.7152 YYYY= -589.9615 ZZZZ= -125.6461 XXXY= -10.0139 XXXZ= -29.1894 YYYX= -2.5440 YYYZ= -9.3098 ZZZX= 3.6658 ZZZY= 1.8072 XXYY= -323.8463 XXZZ= -264.1484 YYZZ= -127.4580 XXYZ= -11.5175 YYXZ= -9.5165 ZZXY= 0.4745 N-N= 5.820297628013D+02 E-N=-2.237606726969D+03 KE= 4.579235952657D+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 --- -2.6544 0.0007 0.0009 0.0010 7.1075 12.6476 Low frequencies --- 102.1509 122.3256 223.4418 Diagonal vibrational polarizability: 11.0439762 6.1585282 8.4939465 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 -- 102.1424 122.3213 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. -- 66.4286 86.0182 60.4657 Rot. str. -- -15.6440 2.7937 29.9020 E-M angle -- 139.2649 82.3663 7.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.14 0.06 0.02 0.06 0.06 0.05 0.14 2 6 0.01 -0.01 -0.02 0.07 0.03 0.22 0.01 0.04 -0.04 3 6 -0.01 -0.03 -0.14 0.05 0.02 0.10 -0.03 0.01 -0.13 4 6 -0.01 -0.03 -0.11 0.02 -0.01 -0.12 0.00 -0.03 -0.06 5 6 0.01 -0.02 -0.01 0.01 -0.01 -0.21 0.01 -0.04 -0.10 6 6 0.03 0.00 0.13 0.03 0.00 -0.16 0.05 0.01 0.05 7 6 0.01 0.00 -0.05 0.02 0.02 -0.17 0.01 -0.07 0.17 8 6 -0.11 0.03 0.20 -0.04 -0.03 0.04 0.09 0.02 -0.05 9 6 -0.01 -0.04 0.04 0.00 0.00 0.15 0.00 0.05 0.00 10 6 0.01 -0.04 -0.08 0.03 -0.02 -0.07 -0.02 -0.01 -0.07 11 8 0.03 0.12 -0.12 -0.21 -0.03 0.10 -0.16 -0.02 0.02 12 1 0.05 0.01 0.26 0.07 0.03 0.13 0.10 0.09 0.30 13 1 0.00 -0.01 -0.03 0.10 0.06 0.43 0.00 0.07 -0.04 14 1 -0.03 -0.03 -0.23 0.06 0.02 0.21 -0.08 0.01 -0.18 15 1 0.05 0.00 0.23 0.03 -0.01 -0.23 0.11 0.01 0.11 16 1 -0.03 -0.04 -0.14 0.00 -0.05 -0.33 0.01 0.07 0.49 17 1 0.19 0.08 -0.04 0.13 0.19 -0.19 -0.04 -0.43 0.23 18 1 -0.40 0.18 0.19 -0.18 -0.11 0.03 0.31 -0.03 -0.04 19 1 -0.04 -0.02 0.50 0.00 0.00 0.09 0.05 0.06 -0.24 20 1 -0.01 -0.16 0.00 0.10 0.05 0.34 0.04 0.15 0.11 21 1 0.02 -0.15 -0.21 0.14 0.00 -0.04 -0.02 0.02 -0.04 4 5 6 A A A Frequencies -- 315.6205 365.3684 408.4763 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 18.9208 Rot. str. -- -18.7053 -7.9797 -7.1508 E-M angle -- 128.7252 106.9521 132.5645 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.07 -0.06 -0.07 0.03 -0.06 0.00 0.09 2 6 -0.02 0.07 -0.12 0.03 -0.10 -0.13 -0.09 -0.01 0.05 3 6 -0.05 -0.01 0.13 0.14 0.05 0.07 -0.10 -0.01 -0.13 4 6 0.00 -0.09 0.14 0.06 0.18 0.06 -0.05 0.02 0.08 5 6 0.02 -0.11 0.10 -0.02 0.17 -0.07 -0.02 0.00 0.03 6 6 0.12 -0.01 0.14 -0.09 0.10 0.13 -0.07 -0.02 -0.13 7 6 0.05 0.01 -0.10 -0.03 0.09 0.05 0.01 0.09 0.01 8 6 0.05 -0.01 -0.04 0.03 -0.12 0.04 0.13 -0.07 0.00 9 6 0.00 0.04 0.06 0.00 -0.12 0.05 0.10 -0.02 0.13 10 6 -0.04 -0.10 -0.07 0.06 -0.03 -0.16 0.05 -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 0.11 -0.21 -0.12 -0.16 0.04 -0.03 0.02 0.17 13 1 -0.08 0.13 -0.32 0.05 -0.21 -0.29 -0.08 0.00 0.10 14 1 -0.14 0.00 0.16 0.29 0.04 0.11 -0.11 -0.02 -0.30 15 1 0.23 -0.02 0.19 -0.21 0.12 0.26 -0.12 -0.03 -0.29 16 1 0.15 -0.13 -0.35 -0.19 0.09 -0.02 0.04 -0.01 -0.19 17 1 0.01 0.31 -0.16 -0.05 0.14 0.04 -0.01 0.31 -0.03 18 1 0.09 -0.16 -0.04 0.16 -0.22 0.04 0.37 -0.33 0.01 19 1 0.06 0.05 -0.16 -0.03 -0.14 -0.13 0.03 -0.05 -0.34 20 1 0.02 0.10 0.12 0.07 -0.12 0.16 0.10 -0.02 0.12 21 1 -0.12 -0.18 -0.18 0.23 -0.09 -0.21 0.08 -0.20 -0.15 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. -- 57.4316 32.9451 40.3098 Rot. str. -- 0.5106 9.7502 -7.4951 E-M angle -- 86.4410 34.7986 125.4073 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.06 0.09 0.03 0.03 0.16 -0.09 0.13 2 6 0.00 -0.06 0.02 0.20 0.02 0.04 -0.02 -0.09 -0.09 3 6 0.02 -0.02 0.05 0.14 -0.01 -0.15 -0.04 -0.09 0.00 4 6 -0.02 0.01 -0.08 0.12 0.03 0.15 -0.06 0.03 0.23 5 6 0.08 0.02 -0.01 0.00 0.05 0.21 0.10 -0.01 -0.04 6 6 0.05 -0.04 0.05 0.02 0.07 -0.13 0.11 -0.05 -0.10 7 6 -0.17 -0.11 -0.02 -0.02 -0.09 -0.01 -0.16 0.11 0.02 8 6 -0.12 -0.08 -0.12 -0.07 -0.11 -0.01 -0.16 0.10 -0.05 9 6 0.00 0.03 0.15 -0.22 -0.07 -0.01 0.06 0.06 -0.06 10 6 0.09 0.08 0.00 -0.13 0.03 0.05 0.08 0.06 -0.07 11 8 0.05 0.24 0.01 -0.09 0.06 -0.04 -0.03 -0.06 0.04 12 1 0.04 -0.07 -0.12 0.02 -0.05 -0.01 0.21 -0.04 0.23 13 1 0.01 -0.05 0.06 0.21 0.00 0.03 -0.09 0.00 -0.28 14 1 0.09 -0.02 0.13 0.09 -0.03 -0.47 0.02 -0.11 -0.19 15 1 0.00 -0.02 0.14 0.02 0.04 -0.45 0.02 -0.06 -0.25 16 1 -0.21 0.03 0.26 -0.09 -0.10 -0.06 -0.03 0.04 -0.07 17 1 -0.26 -0.42 0.03 -0.10 -0.01 -0.03 -0.31 0.27 -0.03 18 1 0.02 -0.35 -0.11 -0.04 -0.18 -0.01 -0.25 0.23 -0.06 19 1 -0.14 -0.01 -0.35 0.00 0.01 -0.07 -0.21 -0.03 0.10 20 1 0.06 -0.05 0.22 -0.27 -0.09 -0.10 0.16 0.05 0.11 21 1 0.11 -0.03 -0.12 -0.17 -0.05 -0.06 0.04 0.16 0.06 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 124.9750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.22 -0.15 0.00 0.01 0.04 -0.06 -0.08 2 6 -0.05 0.04 -0.22 -0.12 0.03 0.07 -0.10 -0.01 0.07 3 6 0.04 0.08 0.14 0.01 0.18 -0.05 -0.04 0.08 -0.07 4 6 0.09 -0.06 0.08 0.12 0.02 0.09 0.02 0.02 0.01 5 6 -0.03 -0.03 -0.19 0.11 0.02 0.12 0.10 -0.01 -0.08 6 6 -0.07 -0.05 -0.11 -0.06 -0.13 0.03 0.09 -0.15 0.06 7 6 0.07 -0.16 -0.04 0.05 -0.15 -0.07 0.01 0.03 0.08 8 6 0.01 -0.08 0.01 -0.01 0.00 -0.04 0.02 -0.05 0.09 9 6 -0.10 0.00 0.02 0.10 0.02 -0.02 -0.15 -0.04 -0.05 10 6 -0.03 0.11 0.06 0.11 0.07 -0.09 0.00 0.18 0.00 11 8 0.10 0.08 0.03 -0.09 -0.03 -0.01 -0.01 -0.01 -0.02 12 1 -0.01 0.11 0.49 -0.10 0.09 -0.20 0.16 0.09 -0.07 13 1 -0.05 -0.06 -0.44 -0.07 -0.14 -0.05 -0.09 0.01 0.21 14 1 -0.02 0.09 0.24 -0.03 0.16 -0.30 0.01 0.07 -0.03 15 1 -0.02 -0.05 -0.07 -0.12 -0.15 -0.20 0.07 -0.13 0.20 16 1 0.07 -0.22 -0.17 0.07 -0.08 0.10 -0.04 -0.15 -0.32 17 1 0.03 0.01 -0.08 -0.06 -0.27 -0.06 0.17 0.43 0.03 18 1 -0.04 -0.12 0.01 -0.34 0.17 -0.06 0.37 -0.14 0.10 19 1 0.11 0.06 0.02 0.10 -0.02 0.33 -0.03 0.04 -0.26 20 1 -0.15 -0.08 -0.08 0.23 0.07 0.22 -0.15 -0.11 -0.07 21 1 0.04 0.13 0.09 0.09 0.10 -0.07 0.02 0.23 0.05 13 14 15 A A A Frequencies -- 740.8583 750.0707 765.7704 Red. masses -- 4.3154 4.6076 1.5341 Frc consts -- 1.3955 1.5273 0.5300 IR Inten -- 1.6689 6.2472 61.4235 Dip. str. -- 8.9869 33.2268 319.9949 Rot. str. -- 3.4688 3.6872 52.3900 E-M angle -- 57.1707 83.1209 66.4950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.11 0.15 -0.07 0.09 0.02 0.00 0.07 2 6 0.07 0.01 0.11 -0.14 -0.07 -0.03 0.00 0.00 0.05 3 6 -0.07 -0.19 -0.08 -0.13 -0.11 0.11 0.00 0.00 0.05 4 6 -0.02 -0.09 0.21 -0.11 0.02 -0.13 -0.01 -0.01 -0.06 5 6 -0.09 0.05 -0.18 0.03 0.13 0.13 0.00 0.00 -0.01 6 6 -0.05 0.20 0.10 0.04 0.16 -0.06 0.01 0.00 0.04 7 6 0.04 -0.16 0.00 0.07 -0.09 -0.05 0.02 0.01 0.00 8 6 0.01 -0.04 0.00 0.15 -0.12 0.06 -0.02 0.05 0.01 9 6 0.02 0.05 0.03 0.03 -0.06 -0.09 -0.08 0.02 0.06 10 6 0.05 0.14 -0.10 0.06 0.16 0.08 -0.02 -0.01 -0.09 11 8 0.06 -0.01 0.01 -0.11 0.03 -0.06 0.07 -0.04 0.03 12 1 -0.16 -0.13 -0.13 0.10 -0.09 -0.17 -0.06 -0.03 -0.55 13 1 0.01 0.12 0.06 -0.28 0.15 -0.25 -0.09 -0.03 -0.52 14 1 -0.22 -0.20 -0.33 -0.07 -0.12 0.07 -0.06 -0.03 -0.31 15 1 -0.06 0.22 0.25 -0.18 0.16 -0.37 -0.05 -0.04 -0.39 16 1 0.17 -0.27 -0.16 -0.05 -0.05 -0.02 0.03 0.03 0.04 17 1 -0.06 0.08 -0.05 0.21 -0.18 -0.01 0.11 -0.05 0.02 18 1 -0.09 0.01 0.00 0.02 0.04 0.06 0.13 -0.08 0.02 19 1 0.11 0.04 0.12 0.21 -0.13 0.24 -0.02 0.14 -0.18 20 1 0.13 -0.01 0.18 0.07 0.06 0.01 -0.08 -0.06 0.00 21 1 0.15 0.26 0.04 0.01 0.18 0.08 0.05 0.01 -0.06 16 17 18 A A A Frequencies -- 801.0159 807.8969 884.5667 Red. masses -- 2.7503 2.6598 1.7324 Frc consts -- 1.0397 1.0229 0.7987 IR Inten -- 11.3759 18.8045 18.7761 Dip. str. -- 56.6569 92.8568 84.6804 Rot. str. -- -34.1076 -28.9691 3.5628 E-M angle -- 171.0003 128.7673 86.2087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.09 0.08 0.05 -0.04 0.03 0.06 2 6 0.06 0.02 0.08 0.13 0.05 -0.06 0.01 0.00 -0.05 3 6 0.04 0.03 0.01 0.04 -0.06 0.01 -0.01 -0.04 -0.08 4 6 0.00 0.02 0.02 -0.01 -0.09 -0.09 0.00 -0.02 0.01 5 6 -0.04 -0.06 -0.17 -0.01 -0.05 0.10 0.02 0.01 -0.02 6 6 0.00 -0.05 0.05 -0.05 -0.04 0.00 -0.01 0.02 0.08 7 6 -0.07 0.05 0.02 -0.07 0.00 0.06 0.01 -0.01 0.04 8 6 0.04 -0.08 0.00 -0.07 -0.02 0.06 -0.03 0.03 -0.04 9 6 0.11 -0.04 -0.12 0.12 0.04 0.00 -0.04 -0.06 -0.09 10 6 0.01 -0.03 0.19 0.02 0.14 -0.01 0.10 -0.03 0.00 11 8 -0.07 0.10 -0.01 -0.02 -0.05 -0.10 -0.02 0.06 0.08 12 1 -0.09 -0.02 -0.45 -0.16 0.00 -0.04 -0.12 -0.04 -0.31 13 1 0.01 -0.09 -0.49 0.16 -0.01 -0.01 0.07 0.00 0.27 14 1 -0.01 0.01 -0.38 -0.06 -0.04 0.20 0.04 0.01 0.55 15 1 0.04 -0.06 -0.05 0.04 -0.07 -0.19 -0.09 -0.02 -0.49 16 1 -0.15 0.04 -0.03 -0.08 -0.11 -0.18 0.09 -0.10 -0.12 17 1 -0.11 0.10 0.01 0.13 0.23 0.05 0.03 0.16 0.01 18 1 -0.06 0.08 0.00 0.25 -0.13 0.08 0.05 0.14 -0.04 19 1 -0.05 -0.28 0.16 -0.24 -0.10 -0.25 -0.03 0.02 -0.02 20 1 0.05 0.09 -0.14 0.32 -0.01 0.31 -0.05 -0.05 -0.09 21 1 -0.08 -0.03 0.18 -0.16 0.33 0.19 0.23 -0.17 -0.16 19 20 21 A A A Frequencies -- 893.9792 913.8981 944.1251 Red. masses -- 2.2605 2.3807 3.1509 Frc consts -- 1.0644 1.1715 1.6548 IR Inten -- 14.5573 20.3044 11.6263 Dip. str. -- 64.9620 88.6341 49.1270 Rot. str. -- -10.2694 46.6307 -46.4172 E-M angle -- 100.9054 38.1920 150.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.03 0.00 0.03 0.02 0.08 -0.07 0.03 2 6 -0.02 -0.02 -0.03 -0.01 0.02 -0.02 -0.09 -0.05 0.04 3 6 0.00 0.07 -0.08 -0.03 -0.06 -0.04 0.01 0.12 -0.07 4 6 0.00 0.05 0.03 0.02 0.00 0.07 0.05 -0.01 0.04 5 6 -0.04 -0.02 -0.04 -0.02 -0.03 -0.06 -0.04 0.02 -0.05 6 6 0.03 0.00 0.07 0.02 -0.05 0.05 0.01 0.13 -0.03 7 6 -0.08 -0.05 -0.01 0.11 0.16 -0.06 0.05 -0.12 0.01 8 6 0.09 -0.09 0.04 -0.01 -0.02 -0.04 -0.15 0.14 -0.01 9 6 0.05 0.14 0.06 -0.03 -0.09 0.10 0.08 -0.02 0.04 10 6 -0.14 -0.03 -0.06 -0.02 0.10 0.08 -0.02 -0.07 0.16 11 8 0.05 -0.03 -0.01 -0.01 -0.03 -0.11 -0.03 -0.04 -0.13 12 1 0.05 -0.03 -0.27 0.02 0.07 -0.17 0.02 -0.11 -0.26 13 1 0.02 0.00 0.24 -0.01 0.09 0.15 -0.09 -0.08 -0.08 14 1 0.14 0.10 0.41 -0.03 -0.04 0.25 0.16 0.14 0.27 15 1 -0.05 -0.03 -0.39 0.03 -0.08 -0.23 -0.07 0.15 0.14 16 1 -0.24 -0.05 -0.09 0.20 0.37 0.42 0.28 -0.22 -0.11 17 1 -0.18 0.01 -0.04 -0.13 -0.33 0.00 0.16 0.08 -0.01 18 1 -0.11 -0.02 0.03 -0.29 -0.21 -0.05 0.17 -0.13 0.00 19 1 0.13 -0.12 0.22 0.03 -0.01 0.06 -0.17 0.27 -0.35 20 1 -0.01 0.20 -0.04 0.02 -0.18 0.16 0.17 -0.11 0.16 21 1 -0.31 0.19 0.19 0.01 0.10 0.08 -0.10 -0.06 0.17 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 37.8764 Rot. str. -- 0.4525 0.1514 6.3013 E-M angle -- 76.9654 28.7057 68.2402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.07 -0.01 -0.01 -0.09 0.02 0.00 0.00 2 6 -0.02 -0.01 -0.06 0.01 0.01 0.10 -0.09 -0.04 0.01 3 6 0.02 0.03 0.08 -0.01 0.00 -0.05 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.03 -0.02 5 6 -0.01 0.00 -0.04 0.00 0.00 0.01 -0.03 -0.03 0.02 6 6 0.02 0.03 0.11 0.01 0.01 0.04 0.01 0.08 -0.01 7 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.16 0.09 0.08 8 6 -0.03 0.03 0.02 -0.01 -0.01 -0.01 -0.13 -0.15 -0.07 9 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.08 10 6 0.00 -0.02 0.04 0.00 0.00 0.00 -0.04 -0.04 -0.10 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.07 0.09 12 1 0.06 0.01 0.38 0.08 0.04 0.57 0.03 0.03 -0.04 13 1 0.04 0.01 0.37 -0.09 -0.05 -0.62 -0.08 -0.04 0.06 14 1 -0.05 -0.02 -0.49 0.05 0.03 0.38 0.07 0.01 -0.08 15 1 -0.10 -0.02 -0.62 -0.05 -0.02 -0.32 0.05 0.08 0.04 16 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.26 0.06 0.07 17 1 0.08 -0.03 0.00 0.01 0.00 0.00 0.29 0.07 0.10 18 1 0.08 -0.04 0.02 -0.01 0.00 -0.01 -0.16 -0.06 -0.07 19 1 -0.05 0.04 -0.10 -0.01 -0.02 0.00 -0.34 -0.47 -0.01 20 1 0.02 -0.02 -0.01 0.01 0.00 0.01 0.17 -0.02 0.18 21 1 -0.01 0.00 0.06 -0.02 0.01 0.01 -0.32 0.25 0.21 25 26 27 A A A Frequencies -- 1052.4581 1070.4622 1088.0825 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 17.4578 19.0214 Rot. str. -- -5.3202 -6.6909 -6.1615 E-M angle -- 111.2956 116.9237 122.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.01 -0.11 0.14 0.00 0.00 0.01 0.00 2 6 0.05 0.04 -0.01 -0.13 -0.11 0.03 0.00 -0.02 0.00 3 6 -0.01 0.06 0.03 0.07 -0.10 0.01 0.00 0.01 -0.01 4 6 -0.04 -0.01 -0.08 0.02 0.01 -0.04 -0.01 0.02 0.02 5 6 -0.03 0.00 0.01 0.04 -0.01 -0.01 -0.03 -0.04 0.00 6 6 -0.02 -0.03 0.01 0.09 0.07 -0.01 0.01 0.01 0.00 7 6 0.01 0.00 0.14 -0.04 -0.01 0.06 -0.03 0.00 -0.06 8 6 0.04 -0.01 -0.16 0.03 0.01 -0.06 0.05 0.04 0.03 9 6 -0.05 -0.05 0.08 -0.02 0.01 0.06 -0.07 -0.09 -0.07 10 6 -0.03 0.03 0.03 -0.02 0.01 0.03 0.00 -0.04 -0.03 11 8 0.03 -0.01 -0.04 0.00 -0.02 -0.04 0.03 0.04 0.03 12 1 0.03 -0.11 0.03 0.01 0.32 -0.02 -0.01 0.01 0.00 13 1 0.03 0.09 -0.01 -0.06 -0.32 0.03 0.02 -0.07 0.01 14 1 -0.13 0.07 -0.12 0.47 -0.17 -0.10 0.06 0.01 0.01 15 1 -0.15 -0.03 -0.04 0.50 0.02 -0.10 0.09 0.00 0.00 16 1 0.17 -0.19 -0.20 -0.04 -0.09 -0.12 -0.21 0.08 0.02 17 1 -0.14 0.39 0.05 -0.14 0.19 0.01 -0.03 -0.10 -0.03 18 1 -0.23 0.37 -0.17 -0.10 0.13 -0.06 0.17 0.17 0.03 19 1 0.16 -0.04 0.29 0.11 0.04 0.12 0.19 0.25 -0.02 20 1 0.13 0.00 0.41 -0.05 0.05 0.03 0.37 -0.19 0.64 21 1 0.02 -0.12 -0.14 0.01 -0.06 -0.04 -0.25 0.19 0.22 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 2.3038 0.6926 E-M angle -- 71.6461 68.4320 58.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.03 0.05 -0.01 0.04 0.04 -0.01 2 6 -0.02 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.05 0.00 3 6 0.01 0.03 -0.01 0.03 -0.12 0.00 -0.03 0.01 0.01 4 6 0.03 -0.04 0.02 0.02 0.09 0.01 0.00 -0.02 0.00 5 6 -0.06 -0.04 0.00 -0.01 0.07 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.00 -0.06 -0.11 0.02 -0.03 0.01 0.00 7 6 -0.01 0.02 -0.04 0.03 -0.05 0.00 0.00 0.00 0.00 8 6 0.00 -0.02 0.04 -0.04 -0.01 -0.01 0.00 0.00 0.00 9 6 -0.01 0.04 -0.06 0.02 0.02 -0.02 0.00 0.00 0.00 10 6 -0.04 0.09 0.04 -0.04 -0.04 0.03 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 -0.04 0.00 0.33 0.43 -0.09 0.37 0.48 -0.09 13 1 0.00 -0.07 0.01 -0.19 0.44 0.00 0.25 -0.58 0.01 14 1 -0.02 0.04 0.02 0.31 -0.16 -0.02 -0.33 0.05 0.04 15 1 0.15 0.01 -0.03 -0.33 -0.08 0.05 -0.33 0.05 0.04 16 1 -0.14 0.08 0.04 -0.09 -0.05 -0.05 0.00 0.00 0.00 17 1 0.11 -0.11 0.00 0.20 -0.02 0.02 -0.03 0.01 0.00 18 1 0.09 0.02 0.04 0.07 0.07 0.00 -0.01 -0.02 0.00 19 1 -0.13 -0.17 -0.03 -0.04 0.01 -0.04 0.00 0.00 0.00 20 1 0.18 0.26 0.33 0.12 0.10 0.19 0.00 -0.01 -0.01 21 1 0.15 -0.47 -0.61 -0.06 -0.15 -0.09 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1209.1885 1216.6897 1229.6147 Red. masses -- 1.4214 2.0387 1.7022 Frc consts -- 1.2245 1.7782 1.5163 IR Inten -- 8.7563 0.9375 0.3129 Dip. str. -- 28.8891 3.0738 1.0153 Rot. str. -- 4.2609 1.3351 -3.4465 E-M angle -- 82.8602 82.7336 121.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.04 -0.02 0.00 -0.03 0.01 0.00 2 6 -0.03 0.01 0.01 -0.08 0.00 0.01 -0.02 -0.01 0.01 3 6 0.06 0.02 0.00 0.05 -0.01 -0.01 -0.03 -0.05 0.01 4 6 0.01 -0.06 -0.05 0.17 -0.13 0.00 0.13 -0.01 -0.04 5 6 -0.08 -0.03 0.03 -0.06 -0.06 0.02 0.13 -0.01 -0.02 6 6 -0.03 0.01 0.00 -0.05 0.06 0.00 -0.01 0.04 0.00 7 6 -0.02 0.01 0.02 -0.07 0.05 -0.01 0.03 0.04 0.05 8 6 0.03 0.03 0.06 0.02 0.03 -0.04 -0.03 -0.02 0.01 9 6 0.03 -0.02 -0.07 0.01 -0.04 0.08 -0.03 0.06 -0.05 10 6 0.01 0.04 -0.03 0.03 0.03 -0.02 0.00 -0.05 0.04 11 8 -0.01 0.01 0.04 -0.02 0.01 -0.01 0.01 -0.02 -0.02 12 1 0.15 0.14 -0.03 0.13 0.10 -0.03 -0.16 -0.15 0.03 13 1 -0.10 0.16 -0.01 -0.20 0.28 0.01 -0.09 0.14 0.00 14 1 0.29 -0.01 -0.07 -0.07 0.00 0.02 -0.38 -0.01 0.03 15 1 -0.12 0.02 0.01 -0.23 0.09 0.03 -0.25 0.08 0.02 16 1 0.28 -0.04 0.04 -0.50 0.13 -0.05 -0.40 0.07 -0.07 17 1 -0.61 0.12 -0.08 0.08 -0.01 0.02 -0.26 0.12 0.00 18 1 -0.20 -0.44 0.05 0.19 0.43 -0.04 -0.24 -0.32 0.00 19 1 0.06 0.11 -0.02 -0.08 -0.13 0.03 0.19 0.30 -0.02 20 1 0.09 -0.19 -0.04 -0.12 -0.19 -0.20 0.07 0.16 0.16 21 1 0.07 -0.01 -0.08 0.20 0.15 0.13 -0.18 -0.11 -0.03 34 35 36 A A A Frequencies -- 1253.9958 1289.2637 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. -- 3.7055 8.6281 18.6820 E-M angle -- 72.6482 56.5506 10.6401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.01 0.00 0.02 0.00 0.02 0.04 -0.01 2 6 -0.01 0.03 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 3 6 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.00 4 6 0.01 -0.06 0.00 0.01 0.03 0.00 -0.08 -0.04 0.03 5 6 0.13 0.02 -0.03 0.04 -0.01 -0.02 0.03 -0.13 0.00 6 6 0.02 0.03 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 7 6 -0.07 0.01 -0.05 0.00 -0.01 0.00 -0.01 0.03 0.01 8 6 0.05 0.03 0.04 0.01 0.03 -0.02 -0.01 -0.05 -0.02 9 6 -0.06 -0.03 0.02 0.08 -0.04 0.03 -0.02 0.02 0.00 10 6 -0.03 -0.02 0.01 -0.05 0.07 -0.01 0.06 0.02 0.01 11 8 0.01 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 -0.01 12 1 -0.09 -0.05 0.02 -0.06 -0.06 0.01 -0.08 -0.09 0.02 13 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.07 -0.10 0.00 14 1 0.12 -0.03 -0.01 -0.04 -0.01 0.01 0.61 -0.03 -0.08 15 1 -0.45 0.11 0.05 -0.05 0.02 0.00 -0.48 0.10 0.06 16 1 0.47 -0.03 0.10 -0.04 -0.02 -0.02 -0.11 0.05 0.00 17 1 -0.20 -0.05 -0.06 0.04 0.01 0.00 0.36 -0.05 0.08 18 1 0.17 0.19 0.05 0.04 0.05 -0.02 -0.11 -0.06 -0.03 19 1 -0.27 -0.40 -0.01 0.01 0.01 0.01 0.23 0.26 0.04 20 1 -0.04 0.23 0.16 0.06 -0.56 -0.23 -0.07 0.10 -0.05 21 1 -0.24 -0.02 -0.01 -0.64 -0.17 -0.38 -0.07 -0.01 -0.06 37 38 39 A A A Frequencies -- 1343.1474 1361.9413 1375.2697 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 11.8632 7.1437 Rot. str. -- 9.2122 6.2680 -5.4939 E-M angle -- 58.9218 75.3370 117.0327 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 -0.02 0.04 0.06 -0.01 0.01 -0.01 0.00 2 6 0.06 -0.12 0.00 0.03 -0.07 0.00 0.00 -0.04 0.00 3 6 -0.13 0.03 0.02 -0.07 0.01 0.01 0.02 0.01 0.00 4 6 0.06 0.14 -0.04 0.06 0.07 0.00 0.06 0.01 -0.01 5 6 0.02 -0.16 0.01 0.04 -0.06 0.00 -0.03 -0.01 0.00 6 6 -0.14 0.01 0.02 -0.07 0.01 0.01 -0.06 0.02 0.01 7 6 0.09 -0.03 -0.02 -0.07 -0.03 0.02 -0.11 0.02 0.00 8 6 -0.06 -0.04 0.04 0.11 0.12 -0.03 -0.01 -0.02 0.00 9 6 -0.02 0.01 0.03 -0.04 0.00 -0.02 0.01 -0.07 0.01 10 6 0.05 0.02 0.00 -0.02 -0.01 0.00 0.07 0.02 -0.02 11 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.07 -0.11 0.02 -0.05 -0.06 0.02 0.12 0.13 -0.03 13 1 -0.05 0.13 -0.01 -0.04 0.09 0.00 -0.10 0.19 0.00 14 1 0.15 -0.01 -0.04 0.04 -0.01 0.00 -0.21 0.04 0.03 15 1 0.15 -0.03 -0.02 0.06 -0.01 0.00 0.24 -0.02 -0.03 16 1 0.09 -0.02 0.00 0.00 -0.09 -0.06 0.38 -0.03 0.08 17 1 -0.60 0.04 -0.13 0.42 0.02 0.07 0.28 0.03 0.05 18 1 0.39 0.40 0.06 -0.42 -0.46 -0.04 -0.07 -0.07 0.00 19 1 -0.12 -0.07 -0.05 -0.26 -0.41 0.01 0.20 0.26 0.01 20 1 -0.11 0.17 -0.06 0.06 -0.16 0.10 -0.16 0.49 -0.04 21 1 0.03 0.03 0.00 0.20 0.04 0.09 -0.39 0.03 -0.07 40 41 42 A A A Frequencies -- 1407.0467 1454.4013 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. -- 41.5053 66.8710 17.3335 Rot. str. -- -19.0672 19.6338 10.5856 E-M angle -- 113.9556 0.4018 24.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.07 -0.08 0.02 -0.02 -0.01 0.00 2 6 0.00 -0.03 0.00 0.05 -0.04 0.00 0.01 -0.01 0.00 3 6 -0.01 0.00 0.00 0.05 0.04 -0.01 0.02 0.01 0.00 4 6 0.05 0.01 -0.01 -0.07 -0.01 0.01 -0.02 0.01 0.00 5 6 0.05 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.03 0.00 6 6 -0.01 0.01 0.00 -0.03 0.05 0.00 0.01 0.01 0.00 7 6 -0.10 0.04 -0.01 0.02 0.02 0.00 0.00 -0.05 -0.03 8 6 -0.02 -0.10 0.00 0.04 -0.04 0.01 -0.03 0.02 -0.04 9 6 0.01 0.09 -0.03 -0.13 0.19 0.01 -0.02 0.02 0.00 10 6 -0.08 -0.02 0.02 0.20 -0.04 0.06 0.01 0.00 0.00 11 8 -0.01 0.00 0.00 -0.02 -0.04 -0.05 0.00 0.00 0.00 12 1 -0.04 -0.03 0.01 0.26 0.35 -0.07 0.03 0.06 -0.01 13 1 -0.04 0.06 0.00 -0.10 0.32 -0.01 -0.03 0.08 0.00 14 1 -0.10 0.01 0.02 -0.11 0.07 0.01 -0.06 0.02 0.01 15 1 -0.03 0.01 0.00 0.20 0.03 -0.03 -0.03 0.02 0.00 16 1 0.51 -0.03 0.09 0.03 -0.06 -0.14 -0.06 0.20 0.43 17 1 0.19 -0.03 0.04 -0.03 -0.19 0.03 0.08 0.46 -0.09 18 1 0.14 0.17 0.01 -0.07 0.10 0.01 0.41 -0.29 -0.01 19 1 0.27 0.25 0.07 -0.10 -0.20 -0.05 0.07 -0.12 0.50 20 1 0.19 -0.46 0.02 0.04 -0.48 0.04 0.00 -0.04 0.01 21 1 0.42 -0.05 0.05 -0.36 -0.08 -0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1491.3826 1505.6568 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 -- 52.4473 127.6651 74.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.06 -0.02 -0.02 0.09 0.00 2 6 0.00 0.00 0.00 -0.11 0.13 0.01 -0.06 -0.07 0.01 3 6 0.00 0.00 0.00 -0.02 -0.09 0.01 0.17 -0.02 -0.02 4 6 0.00 0.01 0.00 0.12 0.02 -0.02 -0.07 0.16 0.00 5 6 -0.01 0.00 0.00 -0.14 0.06 0.01 -0.11 -0.13 0.03 6 6 0.01 0.00 0.00 -0.02 -0.08 0.01 0.16 -0.03 -0.02 7 6 0.00 -0.06 -0.03 -0.06 0.00 0.00 0.01 -0.02 0.00 8 6 0.04 -0.03 0.03 0.01 -0.01 0.00 0.01 0.01 0.01 9 6 0.00 0.01 0.00 -0.07 0.10 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.16 -0.04 0.03 0.03 0.03 -0.01 11 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 -0.23 -0.45 0.07 -0.23 -0.16 0.05 13 1 0.00 -0.01 0.00 0.17 -0.55 0.02 -0.18 0.16 0.01 14 1 -0.01 0.00 0.01 0.07 -0.12 0.00 -0.57 0.08 0.08 15 1 -0.02 0.00 0.00 -0.02 -0.11 0.01 -0.55 0.06 0.07 16 1 -0.04 0.20 0.47 0.17 -0.02 0.05 0.13 -0.11 -0.12 17 1 0.07 0.49 -0.10 0.03 0.05 0.00 0.00 -0.12 0.02 18 1 -0.38 0.30 0.00 0.10 -0.06 0.01 -0.05 0.02 0.00 19 1 -0.08 0.06 -0.48 0.00 -0.10 0.14 -0.04 -0.03 -0.06 20 1 0.01 -0.05 -0.01 -0.01 -0.16 0.02 -0.03 0.03 -0.02 21 1 0.00 -0.01 -0.01 -0.33 -0.03 -0.02 0.08 0.03 -0.01 46 47 48 A A A Frequencies -- 1632.0359 1660.9292 3020.8975 Red. masses -- 6.1301 5.9386 1.0691 Frc consts -- 9.6201 9.6524 5.7482 IR Inten -- 1.0443 3.5904 35.0775 Dip. str. -- 2.5528 8.6238 46.3233 Rot. str. -- -0.9947 1.1164 0.6319 E-M angle -- 114.7946 86.4335 89.4560 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.32 -0.04 0.20 0.05 -0.03 0.00 0.00 0.00 2 6 0.05 -0.34 0.02 -0.18 0.11 0.02 0.00 0.00 0.00 3 6 0.03 0.15 -0.01 0.33 -0.05 -0.04 0.00 0.00 0.00 4 6 -0.11 -0.28 0.03 -0.24 -0.02 0.04 0.00 0.00 0.00 5 6 -0.04 0.30 -0.02 0.24 -0.08 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.15 0.01 -0.34 0.04 0.05 0.00 0.00 0.00 7 6 0.02 0.03 0.00 0.04 0.00 0.00 0.01 -0.03 -0.07 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.03 -0.04 0.01 -0.06 0.01 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 -0.33 -0.27 0.07 0.00 -0.25 0.02 0.00 0.00 0.00 13 1 -0.27 0.35 0.01 -0.04 -0.25 0.03 0.00 0.00 0.00 14 1 -0.05 0.18 -0.01 -0.42 0.05 0.06 0.00 -0.01 0.00 15 1 -0.08 -0.16 0.02 0.45 -0.07 -0.06 0.00 0.00 0.00 16 1 -0.18 0.10 0.07 -0.10 0.02 0.00 0.05 0.25 -0.14 17 1 0.00 0.04 -0.01 0.02 -0.02 0.00 -0.12 0.15 0.93 18 1 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.07 19 1 0.03 0.02 0.03 -0.01 -0.01 -0.01 0.04 -0.03 -0.01 20 1 0.02 -0.03 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.17 -0.03 0.00 0.10 -0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3057.3374 3086.8433 3104.5069 Red. masses -- 1.0614 1.0934 1.1038 Frc consts -- 5.8453 6.1383 6.2681 IR Inten -- 34.5485 46.1652 16.2078 Dip. str. -- 45.0810 59.6633 20.8276 Rot. str. -- -17.4341 29.5716 10.9110 E-M angle -- 111.8163 73.3589 80.3680 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 -0.01 0.01 -0.02 -0.07 0.05 0.00 -0.01 0.02 8 6 -0.04 0.03 -0.05 0.02 -0.01 0.00 -0.05 0.03 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 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 0.00 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 -0.02 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.16 -0.08 0.17 0.82 -0.40 0.03 0.12 -0.06 17 1 0.00 -0.01 -0.03 0.03 -0.06 -0.25 0.01 -0.02 -0.12 18 1 -0.04 0.01 0.74 0.00 0.00 -0.03 0.02 0.00 -0.64 19 1 0.49 -0.36 -0.18 -0.19 0.14 0.06 0.52 -0.38 -0.18 20 1 -0.05 -0.01 0.03 0.06 0.01 -0.03 -0.26 -0.06 0.16 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 52 53 54 A A A Frequencies -- 3120.3276 3131.0476 3173.1131 Red. masses -- 1.0878 1.0929 1.0867 Frc consts -- 6.2404 6.3128 6.4466 IR Inten -- 28.6763 89.7858 14.5188 Dip. str. -- 36.6632 114.3998 18.2538 Rot. str. -- 2.4384 -11.0293 0.0574 E-M angle -- 86.5323 96.7072 89.8739 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 0.02 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 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 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.05 0.01 -0.03 -0.05 -0.01 0.03 0.00 0.00 0.00 10 6 -0.01 -0.05 0.04 0.00 -0.05 0.04 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 -0.24 0.19 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.18 -0.07 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 -0.72 0.06 15 1 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.05 -0.40 0.04 16 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 17 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 0.00 19 1 -0.17 0.12 0.06 0.14 -0.10 -0.05 0.00 0.00 0.00 20 1 -0.53 -0.13 0.32 0.59 0.14 -0.34 0.00 0.00 0.00 21 1 0.06 0.55 -0.47 0.05 0.52 -0.44 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 3177.7960 3190.6822 3205.6181 Red. masses -- 1.0891 1.0924 1.0978 Frc consts -- 6.4800 6.5526 6.6465 IR Inten -- 3.0632 38.4507 34.5091 Dip. str. -- 3.8455 48.0759 42.9467 Rot. str. -- 0.5763 -0.9760 -2.7552 E-M angle -- 67.9301 90.8679 101.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 -0.02 0.00 -0.05 0.04 0.00 2 6 0.01 0.01 0.00 -0.05 -0.02 0.01 -0.05 -0.02 0.01 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -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 0.07 -0.01 -0.01 -0.03 0.00 0.01 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 -0.25 0.20 0.02 -0.41 0.31 0.03 0.58 -0.45 -0.05 13 1 -0.12 -0.05 0.02 0.60 0.25 -0.11 0.53 0.23 -0.09 14 1 0.06 0.49 -0.04 0.05 0.41 -0.04 0.02 0.20 -0.02 15 1 -0.10 -0.78 0.07 0.05 0.35 -0.03 -0.04 -0.26 0.02 16 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 795.199241830.261302473.40864 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 15.194871 34.987484 Vib (Bot) 0.760713D-79 -79.118779 -182.177721 Vib (Bot) 1 0.200839D+01 0.302848 0.697334 Vib (Bot) 2 0.166976D+01 0.222653 0.512677 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 -0.693431 Vib (Bot) 6 0.433621D+00 -0.362890 -0.835586 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) 0.332331D+02 1.521571 3.503548 Vib (V=0) 1 0.256969D+01 0.409881 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 0.000004614 0.000007243 -0.000004273 2 6 0.000011538 -0.000014726 0.000000228 3 6 -0.000017457 -0.000004019 0.000001965 4 6 0.000026137 0.000008651 -0.000004307 5 6 -0.000021950 -0.000007861 0.000006682 6 6 -0.000012351 -0.000000370 0.000004017 7 6 -0.000003422 0.000016011 -0.000005037 8 6 -0.000004365 -0.000018010 -0.000003802 9 6 0.000031484 -0.000011531 0.000037892 10 6 0.000029233 -0.000000515 -0.000033295 11 8 -0.000022672 0.000019430 -0.000014273 12 1 -0.000003073 -0.000006843 -0.000001485 13 1 0.000001508 -0.000004643 -0.000001710 14 1 0.000001813 -0.000003307 -0.000000886 15 1 0.000000663 -0.000001933 -0.000001755 16 1 0.000002574 -0.000001043 0.000001093 17 1 0.000000349 -0.000002243 0.000003214 18 1 0.000000098 0.000010677 0.000004185 19 1 -0.000000548 0.000006493 0.000003485 20 1 -0.000009617 0.000007624 0.000000014 21 1 -0.000014556 0.000000914 0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037892 RMS 0.000012161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025830 RMS 0.000004708 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 2.63624 0.00000 0.00000 -0.00003 -0.00003 2.63621 R3 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R4 2.63904 -0.00001 0.00000 -0.00004 -0.00004 2.63900 R5 2.05254 0.00000 0.00000 0.00000 0.00000 2.05254 R6 2.64305 0.00001 0.00000 0.00005 0.00005 2.64310 R7 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R8 2.66123 -0.00001 0.00000 -0.00003 -0.00003 2.66119 R9 2.86387 -0.00001 0.00000 -0.00004 -0.00004 2.86383 R10 2.64331 0.00000 0.00000 0.00002 0.00002 2.64333 R11 2.81982 0.00001 0.00000 0.00007 0.00007 2.81988 R12 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R13 2.90774 -0.00001 0.00000 -0.00003 -0.00003 2.90771 R14 2.06872 0.00000 0.00000 0.00001 0.00001 2.06873 R15 2.07717 0.00000 0.00000 0.00001 0.00001 2.07718 R16 2.88063 0.00001 0.00000 0.00002 0.00002 2.88065 R17 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06959 R18 2.06793 0.00000 0.00000 -0.00001 -0.00001 2.06792 R19 2.78241 0.00000 0.00000 -0.00002 -0.00002 2.78240 R20 2.72253 0.00003 0.00000 0.00020 0.00020 2.72273 R21 2.06054 -0.00001 0.00000 -0.00003 -0.00003 2.06050 R22 2.74612 0.00000 0.00000 -0.00013 -0.00013 2.74600 R23 2.06077 0.00000 0.00000 0.00002 0.00002 2.06080 A1 2.08552 0.00000 0.00000 -0.00001 -0.00001 2.08552 A2 2.10053 0.00000 0.00000 -0.00003 -0.00003 2.10050 A3 2.09714 0.00000 0.00000 0.00003 0.00003 2.09717 A4 2.09519 0.00000 0.00000 0.00002 0.00002 2.09521 A5 2.09672 0.00000 0.00000 -0.00002 -0.00002 2.09671 A6 2.09126 0.00000 0.00000 0.00000 0.00000 2.09126 A7 2.11154 0.00000 0.00000 -0.00001 -0.00001 2.11153 A8 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A9 2.08171 0.00000 0.00000 0.00001 0.00001 2.08171 A10 2.07261 0.00000 0.00000 -0.00002 -0.00002 2.07260 A11 2.11945 0.00000 0.00000 -0.00004 -0.00004 2.11941 A12 2.09033 0.00001 0.00000 0.00006 0.00006 2.09038 A13 2.09608 0.00000 0.00000 0.00003 0.00003 2.09611 A14 2.08770 -0.00001 0.00000 -0.00001 -0.00001 2.08769 A15 2.09937 0.00000 0.00000 -0.00002 -0.00002 2.09936 A16 2.10535 0.00000 0.00000 -0.00001 -0.00001 2.10534 A17 2.09655 0.00001 0.00000 0.00005 0.00005 2.09660 A18 2.08128 0.00000 0.00000 -0.00003 -0.00003 2.08125 A19 1.97153 0.00000 0.00000 0.00007 0.00007 1.97160 A20 1.92137 0.00000 0.00000 -0.00002 -0.00002 1.92135 A21 1.89219 0.00000 0.00000 -0.00001 -0.00001 1.89218 A22 1.92257 0.00000 0.00000 -0.00002 -0.00002 1.92254 A23 1.89845 0.00000 0.00000 0.00003 0.00003 1.89849 A24 1.85355 0.00000 0.00000 -0.00005 -0.00005 1.85350 A25 1.94764 0.00000 0.00000 0.00003 0.00003 1.94767 A26 1.91759 0.00000 0.00000 0.00001 0.00001 1.91760 A27 1.91827 0.00000 0.00000 0.00001 0.00001 1.91827 A28 1.88128 0.00000 0.00000 -0.00011 -0.00011 1.88117 A29 1.92277 0.00000 0.00000 0.00000 0.00000 1.92278 A30 1.87453 0.00000 0.00000 0.00005 0.00005 1.87458 A31 2.07338 0.00000 0.00000 -0.00003 -0.00003 2.07335 A32 2.02217 0.00000 0.00000 -0.00013 -0.00013 2.02204 A33 2.04407 0.00001 0.00000 0.00014 0.00014 2.04421 A34 2.06492 0.00000 0.00000 0.00000 0.00000 2.06491 A35 1.98802 0.00000 0.00000 -0.00004 -0.00004 1.98798 A36 2.08245 0.00000 0.00000 0.00005 0.00005 2.08250 A37 2.03101 0.00000 0.00000 0.00013 0.00013 2.03114 A38 2.02750 -0.00001 0.00000 -0.00021 -0.00021 2.02729 A39 2.08546 0.00001 0.00000 0.00004 0.00004 2.08550 A40 1.97987 0.00000 0.00000 0.00009 0.00009 1.97996 D1 0.00609 0.00000 0.00000 -0.00003 -0.00003 0.00606 D2 -3.13768 0.00000 0.00000 -0.00003 -0.00003 -3.13771 D3 -3.13708 0.00000 0.00000 0.00001 0.00001 -3.13707 D4 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D5 0.00084 0.00000 0.00000 0.00004 0.00004 0.00089 D6 3.14044 0.00000 0.00000 0.00002 0.00002 3.14046 D7 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D8 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D9 -0.00385 0.00000 0.00000 -0.00001 -0.00001 -0.00386 D10 3.13330 0.00000 0.00000 0.00000 0.00000 3.13330 D11 3.13991 0.00000 0.00000 -0.00001 -0.00001 3.13991 D12 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D13 -0.00526 0.00000 0.00000 0.00004 0.00004 -0.00522 D14 3.09339 0.00000 0.00000 -0.00008 -0.00008 3.09331 D15 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D16 -0.04378 0.00000 0.00000 -0.00009 -0.00009 -0.04387 D17 0.01214 0.00000 0.00000 -0.00003 -0.00003 0.01211 D18 -3.12037 0.00000 0.00000 -0.00014 -0.00014 -3.12051 D19 -3.08724 0.00000 0.00000 0.00009 0.00009 -3.08716 D20 0.06343 0.00000 0.00000 -0.00002 -0.00002 0.06341 D21 2.55380 0.00000 0.00000 0.00036 0.00036 2.55416 D22 0.39661 0.00000 0.00000 0.00036 0.00036 0.39696 D23 -1.62407 0.00000 0.00000 0.00044 0.00044 -1.62363 D24 -0.63117 0.00000 0.00000 0.00024 0.00024 -0.63092 D25 -2.78836 0.00000 0.00000 0.00024 0.00024 -2.78812 D26 1.47415 0.00000 0.00000 0.00032 0.00032 1.47447 D27 -0.01006 0.00000 0.00000 -0.00001 -0.00001 -0.01007 D28 3.13351 0.00000 0.00000 0.00001 0.00001 3.13352 D29 3.12239 0.00000 0.00000 0.00010 0.00010 3.12249 D30 -0.01722 0.00000 0.00000 0.00012 0.00012 -0.01710 D31 0.26738 -0.00001 0.00000 -0.00029 -0.00029 0.26709 D32 1.44737 0.00001 0.00000 -0.00009 -0.00009 1.44728 D33 -2.43460 0.00000 0.00000 -0.00003 -0.00003 -2.43463 D34 -2.86511 -0.00001 0.00000 -0.00040 -0.00040 -2.86552 D35 -1.68512 0.00001 0.00000 -0.00020 -0.00020 -1.68532 D36 0.71609 0.00000 0.00000 -0.00014 -0.00014 0.71595 D37 0.84719 0.00000 0.00000 -0.00015 -0.00015 0.84704 D38 -1.23844 0.00000 0.00000 -0.00004 -0.00004 -1.23849 D39 2.98566 0.00000 0.00000 -0.00012 -0.00012 2.98554 D40 3.00373 0.00000 0.00000 -0.00015 -0.00015 3.00358 D41 0.91809 0.00000 0.00000 -0.00004 -0.00004 0.91805 D42 -1.14099 0.00000 0.00000 -0.00011 -0.00011 -1.14111 D43 -1.25455 0.00000 0.00000 -0.00021 -0.00021 -1.25476 D44 2.94300 0.00000 0.00000 -0.00010 -0.00010 2.94290 D45 0.88391 0.00000 0.00000 -0.00017 -0.00017 0.88374 D46 -0.55145 0.00000 0.00000 -0.00014 -0.00014 -0.55159 D47 -1.74243 0.00001 0.00000 0.00003 0.00003 -1.74240 D48 2.11558 0.00000 0.00000 0.00009 0.00009 2.11566 D49 1.55553 0.00000 0.00000 -0.00018 -0.00018 1.55536 D50 0.36456 0.00001 0.00000 -0.00001 -0.00001 0.36455 D51 -2.06062 0.00000 0.00000 0.00005 0.00005 -2.06057 D52 -2.68733 0.00000 0.00000 -0.00018 -0.00018 -2.68751 D53 2.40488 0.00001 0.00000 -0.00001 -0.00001 2.40487 D54 -0.02030 0.00000 0.00000 0.00005 0.00005 -0.02025 D55 0.00061 0.00001 0.00000 0.00037 0.00037 0.00098 D56 2.68792 0.00000 0.00000 0.00003 0.00003 2.68795 D57 -2.66075 0.00000 0.00000 0.00010 0.00010 -2.66065 D58 0.02656 -0.00001 0.00000 -0.00024 -0.00024 0.02632 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-1.604655D-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) 1.395 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0858 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3986 -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) 1.5155 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3988 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4922 -DE/DX = 0.0 ! ! R12 R(6,15) 1.0871 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5387 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0947 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0992 -DE/DX = 0.0 ! ! R16 R(8,9) 1.5244 -DE/DX = 0.0 ! ! R17 R(8,18) 1.0952 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0943 -DE/DX = 0.0 ! ! R19 R(9,10) 1.4724 -DE/DX = 0.0 ! ! R20 R(9,11) 1.4407 -DE/DX = 0.0 ! ! R21 R(9,20) 1.0904 -DE/DX = 0.0 ! ! R22 R(10,11) 1.4532 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4917 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.3512 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.157 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0458 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.1335 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8206 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.9824 -DE/DX = 0.0 ! ! A8 A(2,3,14) 119.7442 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2729 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7521 -DE/DX = 0.0 ! ! A11 A(3,4,7) 121.4354 -DE/DX = 0.0 ! ! A12 A(5,4,7) 119.767 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0964 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.6162 -DE/DX = 0.0 ! ! A15 A(6,5,10) 120.2853 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6278 -DE/DX = 0.0 ! ! A17 A(1,6,15) 120.1236 -DE/DX = 0.0 ! ! A18 A(5,6,15) 119.2485 -DE/DX = 0.0 ! ! A19 A(4,7,8) 112.9603 -DE/DX = 0.0 ! ! A20 A(4,7,16) 110.0865 -DE/DX = 0.0 ! ! A21 A(4,7,17) 108.4146 -DE/DX = 0.0 ! ! A22 A(8,7,16) 110.1551 -DE/DX = 0.0 ! ! A23 A(8,7,17) 108.7733 -DE/DX = 0.0 ! ! A24 A(16,7,17) 106.2007 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.5916 -DE/DX = 0.0 ! ! A26 A(7,8,18) 109.8695 -DE/DX = 0.0 ! ! A27 A(7,8,19) 109.9086 -DE/DX = 0.0 ! ! A28 A(9,8,18) 107.7892 -DE/DX = 0.0 ! ! A29 A(9,8,19) 110.1668 -DE/DX = 0.0 ! ! A30 A(18,8,19) 107.4028 -DE/DX = 0.0 ! ! A31 A(8,9,10) 118.7961 -DE/DX = 0.0 ! ! A32 A(8,9,11) 115.8616 -DE/DX = 0.0 ! ! A33 A(8,9,20) 117.1167 -DE/DX = 0.0 ! ! A34 A(10,9,20) 118.3109 -DE/DX = 0.0 ! ! A35 A(11,9,20) 113.9049 -DE/DX = 0.0 ! ! A36 A(5,10,9) 119.3158 -DE/DX = 0.0 ! ! A37 A(5,10,11) 116.3685 -DE/DX = 0.0 ! ! A38 A(5,10,21) 116.1671 -DE/DX = 0.0 ! ! A39 A(9,10,21) 119.488 -DE/DX = 0.0 ! ! A40 A(11,10,21) 113.4381 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.349 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.7759 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7415 -DE/DX = 0.0 ! ! D4 D(12,1,2,13) 0.1336 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0484 -DE/DX = 0.0 ! ! D6 D(2,1,6,15) 179.9342 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) -179.8613 -DE/DX = 0.0 ! ! D8 D(12,1,6,15) 0.0245 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2208 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5247 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9037 -DE/DX = 0.0 ! ! D12 D(13,2,3,14) -0.3508 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.3014 -DE/DX = 0.0 ! ! D14 D(2,3,4,7) 177.2379 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.952 -DE/DX = 0.0 ! ! D16 D(14,3,4,7) -2.5087 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.6953 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -178.7843 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -176.8861 -DE/DX = 0.0 ! ! D20 D(7,4,5,10) 3.6343 -DE/DX = 0.0 ! ! D21 D(3,4,7,8) 146.3221 -DE/DX = 0.0 ! ! D22 D(3,4,7,16) 22.7238 -DE/DX = 0.0 ! ! D23 D(3,4,7,17) -93.0522 -DE/DX = 0.0 ! ! D24 D(5,4,7,8) -36.1631 -DE/DX = 0.0 ! ! D25 D(5,4,7,16) -159.7614 -DE/DX = 0.0 ! ! D26 D(5,4,7,17) 84.4626 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.5761 -DE/DX = 0.0 ! ! D28 D(4,5,6,15) 179.537 -DE/DX = 0.0 ! ! D29 D(10,5,6,1) 178.9 -DE/DX = 0.0 ! ! D30 D(10,5,6,15) -0.9868 -DE/DX = 0.0 ! ! D31 D(4,5,10,9) 15.3196 -DE/DX = 0.0 ! ! D32 D(4,5,10,11) 82.9283 -DE/DX = 0.0 ! ! D33 D(4,5,10,21) -139.4922 -DE/DX = 0.0 ! ! D34 D(6,5,10,9) -164.159 -DE/DX = 0.0 ! ! D35 D(6,5,10,11) -96.5503 -DE/DX = 0.0 ! ! D36 D(6,5,10,21) 41.0292 -DE/DX = 0.0 ! ! D37 D(4,7,8,9) 48.5405 -DE/DX = 0.0 ! ! D38 D(4,7,8,18) -70.9575 -DE/DX = 0.0 ! ! D39 D(4,7,8,19) 171.0655 -DE/DX = 0.0 ! ! D40 D(16,7,8,9) 172.1009 -DE/DX = 0.0 ! ! D41 D(16,7,8,18) 52.6029 -DE/DX = 0.0 ! ! D42 D(16,7,8,19) -65.3741 -DE/DX = 0.0 ! ! D43 D(17,7,8,9) -71.8805 -DE/DX = 0.0 ! ! D44 D(17,7,8,18) 168.6214 -DE/DX = 0.0 ! ! D45 D(17,7,8,19) 50.6445 -DE/DX = 0.0 ! ! D46 D(7,8,9,10) -31.5959 -DE/DX = 0.0 ! ! D47 D(7,8,9,11) -99.8338 -DE/DX = 0.0 ! ! D48 D(7,8,9,20) 121.2136 -DE/DX = 0.0 ! ! D49 D(18,8,9,10) 89.1255 -DE/DX = 0.0 ! ! D50 D(18,8,9,11) 20.8876 -DE/DX = 0.0 ! ! D51 D(18,8,9,20) -118.065 -DE/DX = 0.0 ! ! D52 D(19,8,9,10) -153.9728 -DE/DX = 0.0 ! ! D53 D(19,8,9,11) 137.7893 -DE/DX = 0.0 ! ! D54 D(19,8,9,20) -1.1633 -DE/DX = 0.0 ! ! D55 D(8,9,10,5) 0.035 -DE/DX = 0.0 ! ! D56 D(8,9,10,21) 154.0065 -DE/DX = 0.0 ! ! D57 D(20,9,10,5) -152.4499 -DE/DX = 0.0 ! ! D58 D(20,9,10,21) 1.5215 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-3\Freq\RB3LYP\6-31G(d,p)\C10H10O1\SCAN-USER-1\21-Mar -2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq\\RS dinaph\\0,1\C,-2.6539858566,0.496287137,-0.0172948853\C, -2.6752892785,-0.8995806461,0.0202114238\C,-1.4774780396,-1.6162514848 ,0.0637378242\C,-0.2438297908,-0.9572304149,0.0659750199\C,-0.22753169 16,0.4500798518,0.0168693239\C,-1.429490014,1.1646738432,-0.0182743993 \C,1.0603107035,-1.7214334558,0.1752245667\C,2.2075090645,-1.066881278 6,-0.614153016\C,2.3081531817,0.426098176,-0.3233447266\C,1.0781518417 ,1.1719675337,-0.0091650722\O,1.7196604243,1.2989889102,-1.3068872123\ H,-3.5823823196,1.0585766583,-0.0469862033\H,-3.6227192956,-1.43071820 01,0.0176717838\H,-1.4999223825,-2.7024811945,0.100641145\H,-1.4009067 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