Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273831/Gau-620230.inp" -scrdir="/scratch/webmo-1704971/273831/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 620231. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; -------------------------------------- C6H14O 3-methyl-3-pentanol conformer 2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 2 B16 1 A15 3 D14 0 H 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53001 B2 1.53952 B3 1.54376 B4 1.53118 B5 1.09216 B6 1.09402 B7 1.09187 B8 1.09538 B9 1.09183 B10 1.53338 B11 1.09273 B12 1.09143 B13 1.09311 B14 1.44262 B15 0.96327 B16 1.09403 B17 1.09483 B18 1.09262 B19 1.09066 B20 1.09188 A1 116.10412 A2 111.20538 A3 115.8834 A4 110.23964 A5 111.81173 A6 112.52002 A7 108.22317 A8 107.90675 A9 109.03595 A10 111.58134 A11 109.90515 A12 111.20214 A13 105.1685 A14 108.74963 A15 108.83911 A16 109.9154 A17 110.0577 A18 110.87068 A19 112.36651 D1 180. D2 178.81081 D3 -176.76647 D4 -58.33073 D5 63.53535 D6 -58.18859 D7 56.92615 D8 56.35632 D9 -174.5378 D10 -54.94451 D11 65.15922 D12 -60.73398 D13 174.08249 D14 120.6632 D15 -122.99097 D16 -173.6091 D17 -54.14761 D18 67.00308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,19) 1.0926 estimate D2E/DX2 ! ! R3 R(1,20) 1.0907 estimate D2E/DX2 ! ! R4 R(1,21) 1.0919 estimate D2E/DX2 ! ! R5 R(2,3) 1.5395 estimate D2E/DX2 ! ! R6 R(2,17) 1.094 estimate D2E/DX2 ! ! R7 R(2,18) 1.0948 estimate D2E/DX2 ! ! R8 R(3,4) 1.5438 estimate D2E/DX2 ! ! R9 R(3,11) 1.5334 estimate D2E/DX2 ! ! R10 R(3,15) 1.4426 estimate D2E/DX2 ! ! R11 R(4,5) 1.5312 estimate D2E/DX2 ! ! R12 R(4,9) 1.0954 estimate D2E/DX2 ! ! R13 R(4,10) 1.0918 estimate D2E/DX2 ! ! R14 R(5,6) 1.0922 estimate D2E/DX2 ! ! R15 R(5,7) 1.094 estimate D2E/DX2 ! ! R16 R(5,8) 1.0919 estimate D2E/DX2 ! ! R17 R(11,12) 1.0927 estimate D2E/DX2 ! ! R18 R(11,13) 1.0914 estimate D2E/DX2 ! ! R19 R(11,14) 1.0931 estimate D2E/DX2 ! ! R20 R(15,16) 0.9633 estimate D2E/DX2 ! ! A1 A(2,1,19) 110.0577 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.8707 estimate D2E/DX2 ! ! A3 A(2,1,21) 112.3665 estimate D2E/DX2 ! ! A4 A(19,1,20) 108.0296 estimate D2E/DX2 ! ! A5 A(19,1,21) 107.2036 estimate D2E/DX2 ! ! A6 A(20,1,21) 108.1448 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.1041 estimate D2E/DX2 ! ! A8 A(1,2,17) 108.8391 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.9154 estimate D2E/DX2 ! ! A10 A(3,2,17) 106.939 estimate D2E/DX2 ! ! A11 A(3,2,18) 108.0498 estimate D2E/DX2 ! ! A12 A(17,2,18) 106.553 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2054 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.036 estimate D2E/DX2 ! ! A15 A(2,3,15) 105.1685 estimate D2E/DX2 ! ! A16 A(4,3,11) 111.7335 estimate D2E/DX2 ! ! A17 A(4,3,15) 110.1965 estimate D2E/DX2 ! ! A18 A(11,3,15) 109.2778 estimate D2E/DX2 ! ! A19 A(3,4,5) 115.8834 estimate D2E/DX2 ! ! A20 A(3,4,9) 108.2232 estimate D2E/DX2 ! ! A21 A(3,4,10) 107.9068 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.2032 estimate D2E/DX2 ! ! A23 A(5,4,10) 108.5408 estimate D2E/DX2 ! ! A24 A(9,4,10) 106.7062 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.2396 estimate D2E/DX2 ! ! A26 A(4,5,7) 111.8117 estimate D2E/DX2 ! ! A27 A(4,5,8) 112.52 estimate D2E/DX2 ! ! A28 A(6,5,7) 106.6334 estimate D2E/DX2 ! ! A29 A(6,5,8) 107.2711 estimate D2E/DX2 ! ! A30 A(7,5,8) 108.0867 estimate D2E/DX2 ! ! A31 A(3,11,12) 111.5813 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.9052 estimate D2E/DX2 ! ! A33 A(3,11,14) 111.2021 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.8517 estimate D2E/DX2 ! ! A35 A(12,11,14) 107.7229 estimate D2E/DX2 ! ! A36 A(13,11,14) 108.4543 estimate D2E/DX2 ! ! A37 A(3,15,16) 108.7496 estimate D2E/DX2 ! ! D1 D(19,1,2,3) -173.6091 estimate D2E/DX2 ! ! D2 D(19,1,2,17) -52.9459 estimate D2E/DX2 ! ! D3 D(19,1,2,18) 63.3999 estimate D2E/DX2 ! ! D4 D(20,1,2,3) -54.1476 estimate D2E/DX2 ! ! D5 D(20,1,2,17) 66.5156 estimate D2E/DX2 ! ! D6 D(20,1,2,18) -177.1386 estimate D2E/DX2 ! ! D7 D(21,1,2,3) 67.0031 estimate D2E/DX2 ! ! D8 D(21,1,2,17) -172.3337 estimate D2E/DX2 ! ! D9 D(21,1,2,18) -55.9879 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 56.3563 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -60.734 estimate D2E/DX2 ! ! D13 D(17,2,3,4) 58.3228 estimate D2E/DX2 ! ! D14 D(17,2,3,11) -65.3209 estimate D2E/DX2 ! ! D15 D(17,2,3,15) 177.5889 estimate D2E/DX2 ! ! D16 D(18,2,3,4) -56.0385 estimate D2E/DX2 ! ! D17 D(18,2,3,11) -179.6822 estimate D2E/DX2 ! ! D18 D(18,2,3,15) 63.2275 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 178.8108 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -58.1886 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 56.9261 estimate D2E/DX2 ! ! D22 D(11,3,4,5) -59.0971 estimate D2E/DX2 ! ! D23 D(11,3,4,9) 63.9035 estimate D2E/DX2 ! ! D24 D(11,3,4,10) 179.0182 estimate D2E/DX2 ! ! D25 D(15,3,4,5) 62.5938 estimate D2E/DX2 ! ! D26 D(15,3,4,9) -174.4056 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -59.2909 estimate D2E/DX2 ! ! D28 D(2,3,11,12) -174.5378 estimate D2E/DX2 ! ! D29 D(2,3,11,13) -54.9445 estimate D2E/DX2 ! ! D30 D(2,3,11,14) 65.1592 estimate D2E/DX2 ! ! D31 D(4,3,11,12) 62.1325 estimate D2E/DX2 ! ! D32 D(4,3,11,13) -178.2742 estimate D2E/DX2 ! ! D33 D(4,3,11,14) -58.1705 estimate D2E/DX2 ! ! D34 D(15,3,11,12) -60.0868 estimate D2E/DX2 ! ! D35 D(15,3,11,13) 59.5065 estimate D2E/DX2 ! ! D36 D(15,3,11,14) 179.6103 estimate D2E/DX2 ! ! D37 D(2,3,15,16) 174.0825 estimate D2E/DX2 ! ! D38 D(4,3,15,16) -65.9804 estimate D2E/DX2 ! ! D39 D(11,3,15,16) 57.1571 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -176.7665 estimate D2E/DX2 ! ! D41 D(3,4,5,7) -58.3307 estimate D2E/DX2 ! ! D42 D(3,4,5,8) 63.5354 estimate D2E/DX2 ! ! D43 D(9,4,5,6) 60.7492 estimate D2E/DX2 ! ! D44 D(9,4,5,7) 179.185 estimate D2E/DX2 ! ! D45 D(9,4,5,8) -58.9489 estimate D2E/DX2 ! ! D46 D(10,4,5,6) -55.2196 estimate D2E/DX2 ! ! D47 D(10,4,5,7) 63.2161 estimate D2E/DX2 ! ! D48 D(10,4,5,8) -174.9178 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 115 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.530009 3 6 0 1.382483 0.000000 2.207404 4 6 0 1.250654 0.000000 3.745525 5 6 0 2.565827 -0.028590 4.529121 6 1 0 2.365663 -0.084164 5.601344 7 1 0 3.169958 -0.905281 4.277478 8 1 0 3.173687 0.862253 4.358572 9 1 0 0.674964 0.884152 4.039984 10 1 0 0.657089 -0.870596 4.031585 11 6 0 2.184952 1.206727 1.706305 12 1 0 3.208961 1.194793 2.087515 13 1 0 2.233641 1.193791 0.616041 14 1 0 1.723682 2.146475 2.020947 15 8 0 2.020954 -1.214640 1.762248 16 1 0 2.929378 -1.222265 2.082559 17 1 0 -0.528054 0.890647 1.883283 18 1 0 -0.560492 -0.863379 1.902944 19 1 0 -1.019968 0.114244 -0.374730 20 1 0 0.596886 0.826010 -0.388559 21 1 0 0.394487 -0.929492 -0.415494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530009 0.000000 3 C 2.604590 1.539520 0.000000 4 C 3.948809 2.544139 1.543760 0.000000 5 C 5.205499 3.947019 2.606049 1.531183 0.000000 6 H 6.080995 4.709481 3.534481 2.166655 1.092162 7 H 5.400461 4.291474 2.880938 2.187747 1.094022 8 H 5.460121 4.337803 2.929064 2.194849 1.091870 9 H 4.190319 2.745410 2.154219 1.095376 2.155856 10 H 4.176528 2.729027 2.147504 1.091828 2.144714 11 C 3.023522 2.502257 1.533378 2.547062 3.104733 12 H 4.010321 3.469261 2.185847 2.830459 2.805660 13 H 2.606491 2.692513 2.163802 3.490711 4.112998 14 H 3.415064 2.796329 2.181408 2.793793 3.425063 15 O 2.943659 2.369292 1.442623 2.449918 3.059278 16 H 3.796345 3.221878 1.975449 2.660357 2.746396 17 H 2.149151 1.094027 2.132711 2.724884 4.173434 18 H 2.163509 1.094831 2.147852 2.724110 4.167439 19 H 1.092616 2.163659 3.528773 4.705877 6.076684 20 H 1.090662 2.172434 2.835221 4.266187 5.365692 21 H 1.091884 2.191930 2.952912 4.348684 5.474994 6 7 8 9 10 6 H 0.000000 7 H 1.753210 0.000000 8 H 1.758718 1.769397 0.000000 9 H 2.496786 3.079524 2.519046 0.000000 10 H 2.449867 2.525110 3.072939 1.754859 0.000000 11 C 4.107358 3.470122 2.851452 2.798246 3.472257 12 H 3.833260 3.034431 2.295545 3.213997 3.815402 13 H 5.148188 4.323067 3.873001 3.774749 4.291055 14 H 4.266982 4.061633 3.035825 2.601880 3.779287 15 O 4.016897 2.782497 3.518973 3.377084 2.669904 16 H 3.740975 2.230701 3.095987 3.653886 3.014245 17 H 4.811219 4.757396 4.453172 2.469545 3.020222 18 H 4.779929 4.422264 4.790825 3.024427 2.452278 19 H 6.871341 6.343339 6.367920 4.791165 4.816435 20 H 6.311571 5.602675 5.401525 4.429613 4.734952 21 H 6.387680 5.452322 5.807410 4.818637 4.455215 11 12 13 14 15 11 C 0.000000 12 H 1.092729 0.000000 13 H 1.091426 1.765357 0.000000 14 H 1.093113 1.765272 1.772406 0.000000 15 O 2.427560 2.706017 2.675737 3.384139 0.000000 16 H 2.568217 2.433179 2.910679 3.578534 0.963270 17 H 2.737084 3.754930 3.053646 2.581932 3.308221 18 H 3.444049 4.298710 3.700708 3.780291 2.609031 19 H 3.974386 5.011395 3.568336 4.170953 3.947128 20 H 2.656192 3.617994 1.955364 2.969683 3.289103 21 H 3.503032 4.324223 2.992471 4.143016 2.732997 16 17 18 19 20 16 H 0.000000 17 H 4.056838 0.000000 18 H 3.512869 1.754436 0.000000 19 H 4.839614 2.437910 2.520846 0.000000 20 H 3.967666 2.535929 3.073198 1.766641 0.000000 21 H 3.570947 3.073819 2.508288 1.758331 1.767336 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.597428 -0.109122 -0.018557 2 6 0 1.266193 -0.755505 -0.407053 3 6 0 -0.004465 0.004726 0.014377 4 6 0 -1.277795 -0.744867 -0.432767 5 6 0 -2.607997 -0.094705 -0.042416 6 1 0 -3.442885 -0.726903 -0.352424 7 1 0 -2.696262 0.031749 1.040683 8 1 0 -2.749487 0.881623 -0.510331 9 1 0 -1.240718 -0.864162 -1.520996 10 1 0 -1.243633 -1.749080 -0.005594 11 6 0 0.049176 1.425506 -0.559865 12 1 0 -0.787254 2.033584 -0.206760 13 1 0 0.973663 1.916512 -0.250917 14 1 0 0.012911 1.412010 -1.652293 15 8 0 0.055054 0.070420 1.454273 16 1 0 -0.671383 0.618888 1.769491 17 1 0 1.228692 -0.860353 -1.495398 18 1 0 1.208546 -1.767788 0.006002 19 1 0 3.427339 -0.665866 -0.460250 20 1 0 2.650329 0.918677 -0.379632 21 1 0 2.754464 -0.098453 1.061922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4266066 1.5871532 1.5698846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8443885495 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.21D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.401291987 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0046 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11739 -10.22643 -10.16713 -10.16511 -10.16244 Alpha occ. eigenvalues -- -10.15862 -10.15150 -1.01973 -0.80552 -0.75881 Alpha occ. eigenvalues -- -0.71479 -0.66524 -0.60749 -0.56391 -0.49704 Alpha occ. eigenvalues -- -0.47351 -0.45176 -0.43548 -0.42028 -0.40666 Alpha occ. eigenvalues -- -0.39840 -0.37694 -0.37069 -0.35577 -0.34693 Alpha occ. eigenvalues -- -0.34123 -0.33317 -0.31280 -0.27403 Alpha virt. eigenvalues -- -0.00440 0.01777 0.02144 0.02959 0.03805 Alpha virt. eigenvalues -- 0.04466 0.04604 0.05627 0.06141 0.07638 Alpha virt. eigenvalues -- 0.08185 0.08564 0.08940 0.09351 0.09874 Alpha virt. eigenvalues -- 0.10499 0.11357 0.12114 0.13439 0.14967 Alpha virt. eigenvalues -- 0.15713 0.16058 0.17463 0.17660 0.18613 Alpha virt. eigenvalues -- 0.19030 0.19421 0.19883 0.21581 0.21818 Alpha virt. eigenvalues -- 0.21871 0.22598 0.23718 0.23889 0.24622 Alpha virt. eigenvalues -- 0.24901 0.25503 0.26104 0.26982 0.27745 Alpha virt. eigenvalues -- 0.28283 0.28843 0.29408 0.31542 0.33490 Alpha virt. eigenvalues -- 0.33852 0.35053 0.37624 0.40455 0.41051 Alpha virt. eigenvalues -- 0.41276 0.42844 0.44812 0.45891 0.47326 Alpha virt. eigenvalues -- 0.50446 0.51458 0.52607 0.52764 0.53151 Alpha virt. eigenvalues -- 0.55103 0.57325 0.58712 0.58811 0.59335 Alpha virt. eigenvalues -- 0.60572 0.61757 0.62180 0.62492 0.64074 Alpha virt. eigenvalues -- 0.64932 0.65413 0.66103 0.68925 0.70094 Alpha virt. eigenvalues -- 0.71261 0.72187 0.72838 0.73690 0.74538 Alpha virt. eigenvalues -- 0.74700 0.75961 0.81147 0.84128 0.85775 Alpha virt. eigenvalues -- 0.87221 0.89365 0.91242 0.93107 0.97295 Alpha virt. eigenvalues -- 0.97809 1.00229 1.01529 1.03675 1.05235 Alpha virt. eigenvalues -- 1.07346 1.10146 1.11441 1.13171 1.14483 Alpha virt. eigenvalues -- 1.16867 1.17679 1.19289 1.21186 1.23447 Alpha virt. eigenvalues -- 1.23750 1.24540 1.25984 1.28528 1.29138 Alpha virt. eigenvalues -- 1.29643 1.33106 1.36946 1.39231 1.40288 Alpha virt. eigenvalues -- 1.45364 1.47414 1.48202 1.48501 1.51055 Alpha virt. eigenvalues -- 1.52822 1.55833 1.56898 1.65959 1.67604 Alpha virt. eigenvalues -- 1.73591 1.74834 1.75593 1.80313 1.81646 Alpha virt. eigenvalues -- 1.84222 1.85851 1.87711 1.89464 1.90397 Alpha virt. eigenvalues -- 1.92855 1.96329 2.02521 2.04592 2.08241 Alpha virt. eigenvalues -- 2.12024 2.14926 2.17299 2.19751 2.19975 Alpha virt. eigenvalues -- 2.21328 2.22563 2.26802 2.27782 2.28919 Alpha virt. eigenvalues -- 2.29757 2.31602 2.34812 2.36477 2.37008 Alpha virt. eigenvalues -- 2.37421 2.38625 2.41404 2.43926 2.44402 Alpha virt. eigenvalues -- 2.45278 2.48682 2.49311 2.50163 2.52603 Alpha virt. eigenvalues -- 2.54856 2.61255 2.64797 2.69115 2.69698 Alpha virt. eigenvalues -- 2.72845 2.74576 2.76219 2.79364 2.82247 Alpha virt. eigenvalues -- 2.84594 2.88540 2.90727 2.91276 2.92118 Alpha virt. eigenvalues -- 2.99036 3.03883 3.05514 3.19861 3.19990 Alpha virt. eigenvalues -- 3.23347 3.25172 3.26000 3.27223 3.32604 Alpha virt. eigenvalues -- 3.34370 3.35121 3.38460 3.39335 3.42166 Alpha virt. eigenvalues -- 3.44545 3.48156 3.48407 3.50659 3.52645 Alpha virt. eigenvalues -- 3.58493 3.60374 3.62203 3.62566 3.63816 Alpha virt. eigenvalues -- 3.64906 3.66316 3.68989 3.70327 3.74443 Alpha virt. eigenvalues -- 3.80419 3.86140 3.90857 3.91738 3.99477 Alpha virt. eigenvalues -- 4.01656 4.13738 4.20771 4.22428 4.23685 Alpha virt. eigenvalues -- 4.25895 4.26684 4.27917 4.28833 4.36170 Alpha virt. eigenvalues -- 4.43535 4.45308 4.56393 4.57895 5.19512 Alpha virt. eigenvalues -- 5.45373 5.83416 6.92660 7.04478 7.11122 Alpha virt. eigenvalues -- 7.21365 7.37649 23.81229 23.92314 23.94564 Alpha virt. eigenvalues -- 24.01055 24.04265 24.10768 50.04262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294601 0.126944 0.046484 -0.092185 -0.009492 -0.000122 2 C 0.126944 5.418484 -0.066305 0.132449 -0.095852 0.000721 3 C 0.046484 -0.066305 5.350947 0.041774 0.031401 0.011468 4 C -0.092185 0.132449 0.041774 5.254012 0.108481 -0.047435 5 C -0.009492 -0.095852 0.031401 0.108481 5.330857 0.413887 6 H -0.000122 0.000721 0.011468 -0.047435 0.413887 0.560073 7 H 0.001398 -0.001741 0.020178 -0.036829 0.396099 -0.027479 8 H -0.000378 0.001651 -0.006647 -0.047650 0.430119 -0.028723 9 H 0.006772 -0.011773 0.026529 0.392602 -0.054569 -0.004360 10 H -0.004443 -0.006124 -0.072575 0.432754 -0.019614 -0.006019 11 C -0.025614 -0.040948 0.011074 0.053012 -0.000984 0.004026 12 H 0.003408 0.013734 0.007148 -0.027269 0.000067 0.000116 13 H -0.012347 -0.009766 -0.064504 0.014322 0.001976 0.000012 14 H 0.000738 -0.002863 -0.028950 -0.010401 -0.002775 -0.000051 15 O -0.003106 -0.168342 0.243056 0.003267 -0.036001 -0.000061 16 H -0.000217 0.048485 0.010684 -0.001368 -0.001726 -0.000192 17 H -0.041819 0.400049 0.002103 -0.029621 0.006508 -0.000017 18 H -0.022397 0.436052 -0.075348 -0.003848 -0.006457 -0.000022 19 H 0.396030 -0.040315 0.015162 0.003116 0.000339 -0.000000 20 H 0.417497 -0.024853 -0.027808 0.000965 -0.000531 0.000001 21 H 0.442087 -0.062410 0.013530 -0.005078 0.000168 0.000000 7 8 9 10 11 12 1 C 0.001398 -0.000378 0.006772 -0.004443 -0.025614 0.003408 2 C -0.001741 0.001651 -0.011773 -0.006124 -0.040948 0.013734 3 C 0.020178 -0.006647 0.026529 -0.072575 0.011074 0.007148 4 C -0.036829 -0.047650 0.392602 0.432754 0.053012 -0.027269 5 C 0.396099 0.430119 -0.054569 -0.019614 -0.000984 0.000067 6 H -0.027479 -0.028723 -0.004360 -0.006019 0.004026 0.000116 7 H 0.588046 -0.037479 0.007623 -0.006962 -0.013309 -0.000050 8 H -0.037479 0.576168 -0.007983 0.007709 -0.004186 -0.001374 9 H 0.007623 -0.007983 0.593064 -0.040622 -0.020047 -0.000047 10 H -0.006962 0.007709 -0.040622 0.593237 0.015008 -0.000326 11 C -0.013309 -0.004186 -0.020047 0.015008 5.346347 0.383188 12 H -0.000050 -0.001374 -0.000047 -0.000326 0.383188 0.578627 13 H -0.000070 0.000119 -0.000004 -0.000290 0.444131 -0.027574 14 H -0.000030 0.000217 -0.000669 0.000122 0.420969 -0.031537 15 O 0.001394 0.000164 0.006856 -0.008933 0.029964 -0.011652 16 H 0.003079 -0.001214 -0.000241 -0.001109 -0.034123 0.003621 17 H -0.000025 0.000005 0.001984 0.000108 -0.004152 -0.000120 18 H 0.000048 0.000013 0.000032 0.004533 0.014535 -0.000368 19 H -0.000000 -0.000000 -0.000023 -0.000017 0.002419 0.000003 20 H -0.000001 -0.000003 0.000006 0.000006 -0.007611 0.000134 21 H -0.000002 0.000001 -0.000004 0.000032 -0.002142 -0.000094 13 14 15 16 17 18 1 C -0.012347 0.000738 -0.003106 -0.000217 -0.041819 -0.022397 2 C -0.009766 -0.002863 -0.168342 0.048485 0.400049 0.436052 3 C -0.064504 -0.028950 0.243056 0.010684 0.002103 -0.075348 4 C 0.014322 -0.010401 0.003267 -0.001368 -0.029621 -0.003848 5 C 0.001976 -0.002775 -0.036001 -0.001726 0.006508 -0.006457 6 H 0.000012 -0.000051 -0.000061 -0.000192 -0.000017 -0.000022 7 H -0.000070 -0.000030 0.001394 0.003079 -0.000025 0.000048 8 H 0.000119 0.000217 0.000164 -0.001214 0.000005 0.000013 9 H -0.000004 -0.000669 0.006856 -0.000241 0.001984 0.000032 10 H -0.000290 0.000122 -0.008933 -0.001109 0.000108 0.004533 11 C 0.444131 0.420969 0.029964 -0.034123 -0.004152 0.014535 12 H -0.027574 -0.031537 -0.011652 0.003621 -0.000120 -0.000368 13 H 0.560187 -0.029617 -0.001856 -0.001199 0.000222 0.000033 14 H -0.029617 0.554156 0.007847 -0.000000 -0.000842 0.000013 15 O -0.001856 0.007847 8.167269 0.241442 0.008609 -0.007645 16 H -0.001199 -0.000000 0.241442 0.493334 -0.000692 0.000238 17 H 0.000222 -0.000842 0.008609 -0.000692 0.603045 -0.039544 18 H 0.000033 0.000013 -0.007645 0.000238 -0.039544 0.593802 19 H 0.000179 -0.000077 0.000183 0.000077 -0.008203 -0.003649 20 H 0.002304 0.000350 -0.000307 -0.000059 -0.005643 0.007767 21 H 0.000859 -0.000068 -0.002903 -0.000512 0.007026 -0.006736 19 20 21 1 C 0.396030 0.417497 0.442087 2 C -0.040315 -0.024853 -0.062410 3 C 0.015162 -0.027808 0.013530 4 C 0.003116 0.000965 -0.005078 5 C 0.000339 -0.000531 0.000168 6 H -0.000000 0.000001 0.000000 7 H -0.000000 -0.000001 -0.000002 8 H -0.000000 -0.000003 0.000001 9 H -0.000023 0.000006 -0.000004 10 H -0.000017 0.000006 0.000032 11 C 0.002419 -0.007611 -0.002142 12 H 0.000003 0.000134 -0.000094 13 H 0.000179 0.002304 0.000859 14 H -0.000077 0.000350 -0.000068 15 O 0.000183 -0.000307 -0.002903 16 H 0.000077 -0.000059 -0.000512 17 H -0.008203 -0.005643 0.007026 18 H -0.003649 0.007767 -0.006736 19 H 0.581146 -0.029193 -0.030885 20 H -0.029193 0.599934 -0.033282 21 H -0.030885 -0.033282 0.542704 Mulliken charges: 1 1 C -0.523838 2 C -0.047275 3 C 0.510598 4 C -0.135071 5 C -0.491901 6 H 0.124178 7 H 0.106113 8 H 0.119472 9 H 0.104875 10 H 0.113525 11 C -0.571556 12 H 0.110365 13 H 0.122883 14 H 0.123468 15 O -0.469245 16 H 0.241693 17 H 0.101020 18 H 0.108950 19 H 0.113708 20 H 0.100329 21 H 0.137709 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.172091 2 C 0.162694 3 C 0.510598 4 C 0.083329 5 C -0.142138 11 C -0.214840 15 O -0.227552 Electronic spatial extent (au): = 947.5434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0815 Y= 0.5629 Z= -1.0783 Tot= 1.6277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5520 YY= -46.8492 ZZ= -48.3288 XY= -0.6924 XZ= -2.0056 YZ= 1.4703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6913 YY= 0.3941 ZZ= -1.0854 XY= -0.6924 XZ= -2.0056 YZ= 1.4703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6237 YYY= -0.3575 ZZZ= 4.0148 XYY= -0.7004 XXY= -1.4017 XXZ= 2.9174 XZZ= -4.3811 YZZ= 3.4067 YYZ= 3.3237 XYZ= -1.7267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7038 YYYY= -251.3184 ZZZZ= -199.0528 XXXY= 1.2594 XXXZ= 1.1171 YYYX= -0.0224 YYYZ= 0.8815 ZZZX= -8.4247 ZZZY= 8.2843 XXYY= -182.1899 XXZZ= -176.3279 YYZZ= -76.6020 XXYZ= 2.5265 YYXZ= -1.0069 ZZXY= -3.8522 N-N= 3.418443885495D+02 E-N=-1.410253700288D+03 KE= 3.109621871040D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000689696 -0.002335706 0.000040868 2 6 -0.002361664 -0.000857487 0.005503395 3 6 0.003189466 0.001740854 -0.006880241 4 6 -0.001830756 0.000916063 -0.001517595 5 6 0.000224382 -0.000076127 -0.000241844 6 1 -0.000131442 0.000010520 -0.000078392 7 1 -0.000023684 0.000025892 0.000015285 8 1 -0.000094903 -0.000008224 -0.000037671 9 1 0.000079672 -0.000157589 0.000078259 10 1 -0.001562895 -0.001105412 -0.000767993 11 6 0.003352282 0.000412573 0.000553939 12 1 -0.000032787 0.000072534 0.000049466 13 1 0.002357250 0.000874196 0.002847891 14 1 -0.000078435 0.000114201 0.000102285 15 8 -0.000292012 -0.000618223 0.000956006 16 1 0.000171970 -0.000093349 -0.000115020 17 1 -0.001165921 0.000134122 0.000594424 18 1 0.000128941 -0.000022888 -0.000454344 19 1 0.000019469 0.000807413 0.000201024 20 1 -0.002698930 -0.000458081 -0.002818545 21 1 0.001439694 0.000624718 0.001968802 ------------------------------------------------------------------- Cartesian Forces: Max 0.006880241 RMS 0.001623497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009503733 RMS 0.002127140 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00243 0.00324 0.00353 0.00369 Eigenvalues --- 0.01128 0.03184 0.03199 0.04302 0.04727 Eigenvalues --- 0.04728 0.05266 0.05388 0.05439 0.05565 Eigenvalues --- 0.05588 0.05622 0.05704 0.06699 0.08820 Eigenvalues --- 0.08871 0.12558 0.12591 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16091 0.16381 Eigenvalues --- 0.21986 0.21988 0.28188 0.28561 0.29114 Eigenvalues --- 0.29314 0.29423 0.34199 0.34260 0.34351 Eigenvalues --- 0.34352 0.34455 0.34499 0.34512 0.34564 Eigenvalues --- 0.34596 0.34597 0.34602 0.34648 0.34736 Eigenvalues --- 0.39228 0.54776 RFO step: Lambda=-4.76366186D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10027827 RMS(Int)= 0.00383179 Iteration 2 RMS(Cart)= 0.00550547 RMS(Int)= 0.00034551 Iteration 3 RMS(Cart)= 0.00001488 RMS(Int)= 0.00034530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89130 0.00061 0.00000 0.00204 0.00204 2.89334 R2 2.06474 -0.00000 0.00000 -0.00001 -0.00001 2.06474 R3 2.06105 -0.00082 0.00000 -0.00233 -0.00233 2.05873 R4 2.06336 -0.00076 0.00000 -0.00217 -0.00217 2.06119 R5 2.90927 0.00257 0.00000 0.00884 0.00884 2.91811 R6 2.06741 0.00086 0.00000 0.00248 0.00248 2.06989 R7 2.06893 -0.00020 0.00000 -0.00058 -0.00058 2.06835 R8 2.91728 -0.00225 0.00000 -0.00786 -0.00786 2.90942 R9 2.89766 0.00293 0.00000 0.00990 0.00990 2.90756 R10 2.72616 0.00029 0.00000 0.00072 0.00072 2.72688 R11 2.89352 -0.00020 0.00000 -0.00067 -0.00067 2.89285 R12 2.06996 -0.00015 0.00000 -0.00043 -0.00043 2.06953 R13 2.06326 0.00153 0.00000 0.00436 0.00436 2.06762 R14 2.06389 -0.00005 0.00000 -0.00015 -0.00015 2.06374 R15 2.06740 -0.00004 0.00000 -0.00011 -0.00011 2.06729 R16 2.06334 -0.00005 0.00000 -0.00016 -0.00016 2.06318 R17 2.06496 -0.00001 0.00000 -0.00004 -0.00004 2.06492 R18 2.06250 -0.00275 0.00000 -0.00783 -0.00783 2.05467 R19 2.06568 0.00016 0.00000 0.00046 0.00046 2.06614 R20 1.82032 0.00012 0.00000 0.00023 0.00023 1.82054 A1 1.92087 -0.00071 0.00000 -0.00601 -0.00605 1.91482 A2 1.93506 0.00520 0.00000 0.03262 0.03270 1.96776 A3 1.96117 -0.00323 0.00000 -0.01896 -0.01894 1.94223 A4 1.88547 -0.00242 0.00000 -0.01589 -0.01587 1.86960 A5 1.87106 0.00182 0.00000 0.00907 0.00896 1.88002 A6 1.88748 -0.00077 0.00000 -0.00165 -0.00153 1.88595 A7 2.02640 0.00561 0.00000 0.02749 0.02680 2.05320 A8 1.89960 -0.00062 0.00000 0.01958 0.01853 1.91813 A9 1.91839 -0.00279 0.00000 -0.03352 -0.03327 1.88511 A10 1.86644 -0.00065 0.00000 0.02104 0.02001 1.88644 A11 1.88583 -0.00243 0.00000 -0.02887 -0.02863 1.85720 A12 1.85970 0.00062 0.00000 -0.00696 -0.00656 1.85314 A13 1.94090 -0.00764 0.00000 -0.05786 -0.05781 1.88309 A14 1.90304 0.00950 0.00000 0.07485 0.07455 1.97758 A15 1.83554 -0.00047 0.00000 0.00017 -0.00164 1.83390 A16 1.95012 -0.00183 0.00000 -0.01188 -0.01065 1.93947 A17 1.92329 0.00238 0.00000 -0.01045 -0.01098 1.91231 A18 1.90726 -0.00173 0.00000 0.00753 0.00667 1.91393 A19 2.02255 0.00012 0.00000 0.00079 0.00079 2.02334 A20 1.88885 0.00022 0.00000 0.00212 0.00211 1.89096 A21 1.88333 -0.00106 0.00000 -0.01062 -0.01062 1.87271 A22 1.90596 -0.00012 0.00000 0.00199 0.00198 1.90794 A23 1.89439 0.00086 0.00000 0.00662 0.00661 1.90101 A24 1.86238 -0.00005 0.00000 -0.00123 -0.00125 1.86113 A25 1.92404 -0.00020 0.00000 -0.00134 -0.00134 1.92270 A26 1.95148 0.00006 0.00000 0.00055 0.00055 1.95203 A27 1.96384 -0.00009 0.00000 -0.00056 -0.00056 1.96329 A28 1.86110 0.00007 0.00000 0.00046 0.00046 1.86156 A29 1.87223 0.00012 0.00000 0.00043 0.00043 1.87267 A30 1.88647 0.00005 0.00000 0.00054 0.00054 1.88701 A31 1.94746 -0.00070 0.00000 -0.00774 -0.00773 1.93973 A32 1.91821 0.00309 0.00000 0.02118 0.02115 1.93936 A33 1.94084 -0.00039 0.00000 -0.00130 -0.00138 1.93947 A34 1.88237 -0.00154 0.00000 -0.01148 -0.01143 1.87094 A35 1.88012 0.00005 0.00000 -0.00421 -0.00424 1.87588 A36 1.89288 -0.00062 0.00000 0.00299 0.00288 1.89577 A37 1.89804 0.00029 0.00000 0.00175 0.00175 1.89979 D1 -3.03005 -0.00190 0.00000 -0.10382 -0.10397 -3.13402 D2 -0.92408 0.00063 0.00000 -0.04229 -0.04204 -0.96612 D3 1.10654 -0.00055 0.00000 -0.05821 -0.05820 1.04833 D4 -0.94505 -0.00207 0.00000 -0.10677 -0.10693 -1.05198 D5 1.16092 0.00045 0.00000 -0.04524 -0.04500 1.11592 D6 -3.09165 -0.00073 0.00000 -0.06116 -0.06116 3.13037 D7 1.16942 -0.00161 0.00000 -0.09885 -0.09910 1.07033 D8 -3.00779 0.00092 0.00000 -0.03732 -0.03717 -3.04496 D9 -0.97717 -0.00026 0.00000 -0.05324 -0.05333 -1.03050 D10 3.14159 0.00213 0.00000 0.13040 0.13001 -3.01158 D11 0.98360 0.00298 0.00000 0.13228 0.13312 1.11672 D12 -1.06001 0.00067 0.00000 0.08744 0.08761 -0.97240 D13 1.01793 -0.00028 0.00000 0.07083 0.07000 1.08793 D14 -1.14006 0.00057 0.00000 0.07272 0.07311 -1.06695 D15 3.09951 -0.00174 0.00000 0.02787 0.02760 3.12711 D16 -0.97806 0.00050 0.00000 0.08237 0.08182 -0.89624 D17 -3.13605 0.00135 0.00000 0.08426 0.08492 -3.05112 D18 1.10353 -0.00096 0.00000 0.03942 0.03941 1.14294 D19 3.12084 -0.00313 0.00000 -0.05357 -0.05358 3.06725 D20 -1.01558 -0.00303 0.00000 -0.04871 -0.04872 -1.06430 D21 0.99355 -0.00352 0.00000 -0.05454 -0.05455 0.93900 D22 -1.03144 0.00236 0.00000 -0.00684 -0.00664 -1.03808 D23 1.11533 0.00246 0.00000 -0.00198 -0.00177 1.11355 D24 3.12446 0.00197 0.00000 -0.00781 -0.00760 3.11685 D25 1.09247 0.00057 0.00000 -0.01259 -0.01278 1.07969 D26 -3.04395 0.00067 0.00000 -0.00772 -0.00792 -3.05187 D27 -1.03482 0.00018 0.00000 -0.01355 -0.01375 -1.04857 D28 -3.04626 -0.00311 0.00000 -0.07177 -0.07192 -3.11818 D29 -0.95896 -0.00345 0.00000 -0.07712 -0.07733 -1.03629 D30 1.13724 -0.00243 0.00000 -0.06026 -0.06041 1.07683 D31 1.08442 0.00114 0.00000 -0.04293 -0.04302 1.04139 D32 -3.11147 0.00081 0.00000 -0.04828 -0.04843 3.12328 D33 -1.01527 0.00182 0.00000 -0.03142 -0.03152 -1.04678 D34 -1.04871 0.00054 0.00000 -0.02702 -0.02671 -1.07542 D35 1.03858 0.00021 0.00000 -0.03236 -0.03212 1.00646 D36 3.13479 0.00122 0.00000 -0.01551 -0.01521 3.11958 D37 3.03831 0.00596 0.00000 0.05126 0.05111 3.08942 D38 -1.15158 -0.00213 0.00000 -0.02284 -0.02309 -1.17467 D39 0.99758 -0.00401 0.00000 -0.03956 -0.03915 0.95842 D40 -3.08516 0.00029 0.00000 0.00398 0.00398 -3.08117 D41 -1.01806 0.00029 0.00000 0.00402 0.00402 -1.01404 D42 1.10890 0.00033 0.00000 0.00473 0.00473 1.11363 D43 1.06027 0.00001 0.00000 -0.00099 -0.00098 1.05929 D44 3.12737 0.00001 0.00000 -0.00095 -0.00094 3.12642 D45 -1.02885 0.00005 0.00000 -0.00024 -0.00024 -1.02909 D46 -0.96376 -0.00035 0.00000 -0.00425 -0.00425 -0.96801 D47 1.10333 -0.00034 0.00000 -0.00421 -0.00421 1.09912 D48 -3.05289 -0.00030 0.00000 -0.00350 -0.00350 -3.05640 Item Value Threshold Converged? Maximum Force 0.009504 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.352739 0.001800 NO RMS Displacement 0.101136 0.001200 NO Predicted change in Energy=-2.801160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070865 -0.083685 0.007122 2 6 0 0.015038 0.050366 1.529910 3 6 0 1.420438 0.065498 2.169573 4 6 0 1.244886 0.017156 3.698368 5 6 0 2.534589 -0.077985 4.517547 6 1 0 2.299742 -0.167969 5.580276 7 1 0 3.122279 -0.961154 4.250352 8 1 0 3.170458 0.801568 4.398978 9 1 0 0.683025 0.904382 4.009012 10 1 0 0.615167 -0.848071 3.926337 11 6 0 2.268656 1.277608 1.746901 12 1 0 3.262163 1.240673 2.200321 13 1 0 2.407984 1.301419 0.668845 14 1 0 1.799817 2.214710 2.059083 15 8 0 2.051907 -1.150488 1.716932 16 1 0 2.956013 -1.173902 2.048843 17 1 0 -0.516451 0.951084 1.855478 18 1 0 -0.518036 -0.795784 1.974702 19 1 0 -1.117786 -0.072418 -0.305332 20 1 0 0.428804 0.730733 -0.516248 21 1 0 0.366926 -1.023055 -0.332920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531089 0.000000 3 C 2.631052 1.544197 0.000000 4 C 3.920035 2.493158 1.539601 0.000000 5 C 5.208873 3.910318 2.602864 1.530830 0.000000 6 H 6.056974 4.655428 3.529955 2.165311 1.092082 7 H 5.382483 4.251932 2.877485 2.187780 1.093965 8 H 5.529760 4.330419 2.928244 2.194079 1.091788 9 H 4.190436 2.705826 2.151985 1.095151 2.156836 10 H 4.051565 2.628727 2.137590 1.094136 2.150987 11 C 3.217656 2.575267 1.538615 2.538714 3.095938 12 H 4.203942 3.522798 2.184934 2.794736 2.763651 13 H 2.915662 2.834212 2.180581 3.490006 4.090390 14 H 3.604527 2.854793 2.185234 2.797221 3.440986 15 O 2.927060 2.371890 1.443004 2.437369 3.037546 16 H 3.810405 3.227608 1.977038 2.658479 2.733703 17 H 2.164651 1.095339 2.152778 2.714916 4.177851 18 H 2.139724 1.094521 2.130132 2.596111 4.037303 19 H 1.092611 2.160204 3.547782 4.649716 6.049797 20 H 1.089432 2.195647 2.939304 4.351801 5.516108 21 H 1.090736 2.178576 2.925287 4.254896 5.396198 6 7 8 9 10 6 H 0.000000 7 H 1.753398 0.000000 8 H 1.758867 1.769632 0.000000 9 H 2.496514 3.080329 2.519914 0.000000 10 H 2.456797 2.530491 3.078021 1.755714 0.000000 11 C 4.097002 3.465255 2.841368 2.787592 3.464460 12 H 3.786110 3.011684 2.243951 3.168030 3.787952 13 H 5.127667 4.296120 3.839936 3.780191 4.294853 14 H 4.280874 4.078808 3.057897 2.601232 3.777653 15 O 3.994020 2.756767 3.500721 3.368970 2.652762 16 H 3.730096 2.218006 3.077597 3.650754 3.018396 17 H 4.801806 4.757355 4.481634 2.465488 2.967486 18 H 4.618895 4.296257 4.694000 2.910589 2.257380 19 H 6.806542 6.286674 6.425218 4.776047 4.638080 20 H 6.440162 5.730425 5.628599 4.535721 4.718466 21 H 6.279557 5.348101 5.794816 4.761020 4.270072 11 12 13 14 15 11 C 0.000000 12 H 1.092708 0.000000 13 H 1.087283 1.754631 0.000000 14 H 1.093357 1.762712 1.771082 0.000000 15 O 2.437935 2.723241 2.690191 3.391928 0.000000 16 H 2.563889 2.438616 2.886510 3.580445 0.963390 17 H 2.806283 3.805352 3.175398 2.646375 3.321485 18 H 3.480876 4.299764 3.829506 3.800347 2.607080 19 H 4.183565 5.214064 3.907366 4.397024 3.911361 20 H 2.967485 3.958246 2.376401 3.273255 3.340741 21 H 3.638032 4.463650 3.251558 4.272935 2.656557 16 17 18 19 20 16 H 0.000000 17 H 4.075654 0.000000 18 H 3.495352 1.750932 0.000000 19 H 4.832313 2.465413 2.466073 0.000000 20 H 4.073586 2.562645 3.071090 1.755414 0.000000 21 H 3.521210 3.076795 2.481921 1.763192 1.764429 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.624261 -0.163200 0.015756 2 6 0 1.268566 -0.700906 -0.450289 3 6 0 0.003378 0.066584 -0.008924 4 6 0 -1.223838 -0.760085 -0.434280 5 6 0 -2.584362 -0.213231 0.005455 6 1 0 -3.379879 -0.900088 -0.291236 7 1 0 -2.649142 -0.109118 1.092525 8 1 0 -2.809154 0.756717 -0.442507 9 1 0 -1.209623 -0.862107 -1.524576 10 1 0 -1.096451 -1.766295 -0.023854 11 6 0 -0.068849 1.496454 -0.572475 12 1 0 -0.964092 2.014272 -0.219750 13 1 0 0.788692 2.085680 -0.256849 14 1 0 -0.103445 1.487997 -1.665251 15 8 0 0.077482 0.115574 1.431344 16 1 0 -0.667738 0.627457 1.764126 17 1 0 1.254436 -0.780137 -1.542667 18 1 0 1.160023 -1.721155 -0.069122 19 1 0 3.425355 -0.795592 -0.374278 20 1 0 2.817589 0.850728 -0.332718 21 1 0 2.698638 -0.166645 1.103948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3082804 1.5959387 1.5607546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1300387360 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.001504 -0.003310 -0.011774 Ang= -1.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.402439904 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0047 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 0.001063797 -0.000506582 0.001168366 2 6 0.000224900 -0.000048879 0.000501030 3 6 0.000493857 -0.000571192 -0.002615737 4 6 0.000299470 0.000086249 0.002503032 5 6 -0.000470464 -0.000105102 0.000602520 6 1 0.000151742 0.000037291 0.000100929 7 1 -0.000118650 0.000037823 0.000015632 8 1 -0.000020048 0.000011822 0.000223660 9 1 0.000123139 0.000055274 0.000287667 10 1 0.000263446 0.000243513 0.000053200 11 6 -0.002958076 -0.001463506 0.000296014 12 1 -0.000315814 -0.000511145 0.000241650 13 1 -0.000914381 -0.000241127 -0.002377142 14 1 -0.000218118 -0.000206349 -0.000229702 15 8 -0.000023626 0.000421947 -0.000909018 16 1 -0.000115012 0.000123557 -0.000061735 17 1 0.000889606 0.000211020 -0.000300531 18 1 -0.000262863 0.000336065 0.000205319 19 1 -0.000224849 -0.000016436 0.000149229 20 1 0.001283400 0.001685703 -0.000451652 21 1 0.000848545 0.000420054 0.000597272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958076 RMS 0.000836228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580614 RMS 0.001332498 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-03 DEPred=-2.80D-03 R= 4.10D-01 Trust test= 4.10D-01 RLast= 4.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00269 0.00336 0.00353 0.00387 Eigenvalues --- 0.01128 0.03179 0.03193 0.04260 0.04722 Eigenvalues --- 0.04723 0.05267 0.05320 0.05445 0.05504 Eigenvalues --- 0.05573 0.05637 0.05948 0.07172 0.08836 Eigenvalues --- 0.09140 0.12537 0.12778 0.15150 0.15981 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16416 0.16812 Eigenvalues --- 0.21961 0.24200 0.28315 0.28861 0.29314 Eigenvalues --- 0.29381 0.31200 0.34199 0.34260 0.34351 Eigenvalues --- 0.34354 0.34456 0.34499 0.34512 0.34564 Eigenvalues --- 0.34575 0.34597 0.34600 0.34686 0.35468 Eigenvalues --- 0.39232 0.54777 RFO step: Lambda=-3.55752324D-04 EMin= 2.30048960D-03 Quartic linear search produced a step of -0.34167. Iteration 1 RMS(Cart)= 0.05939230 RMS(Int)= 0.00140917 Iteration 2 RMS(Cart)= 0.00199079 RMS(Int)= 0.00010477 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00010477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89334 -0.00176 -0.00070 -0.00304 -0.00374 2.88960 R2 2.06474 0.00017 0.00000 0.00033 0.00033 2.06506 R3 2.05873 0.00207 0.00079 0.00289 0.00368 2.06241 R4 2.06119 -0.00021 0.00074 -0.00135 -0.00061 2.06058 R5 2.91811 -0.00427 -0.00302 -0.00595 -0.00897 2.90914 R6 2.06989 -0.00035 -0.00085 0.00043 -0.00042 2.06947 R7 2.06835 -0.00005 0.00020 -0.00035 -0.00015 2.06820 R8 2.90942 0.00372 0.00269 0.00523 0.00791 2.91734 R9 2.90756 -0.00377 -0.00338 -0.00416 -0.00754 2.90002 R10 2.72688 -0.00022 -0.00025 -0.00004 -0.00029 2.72659 R11 2.89285 0.00012 0.00023 -0.00002 0.00020 2.89305 R12 2.06953 0.00006 0.00015 -0.00007 0.00008 2.06961 R13 2.06762 -0.00033 -0.00149 0.00129 -0.00020 2.06742 R14 2.06374 0.00006 0.00005 0.00005 0.00010 2.06384 R15 2.06729 -0.00010 0.00004 -0.00024 -0.00020 2.06709 R16 2.06318 -0.00003 0.00005 -0.00012 -0.00006 2.06312 R17 2.06492 -0.00017 0.00001 -0.00034 -0.00033 2.06459 R18 2.05467 0.00223 0.00268 0.00079 0.00346 2.05813 R19 2.06614 -0.00015 -0.00016 -0.00008 -0.00024 2.06591 R20 1.82054 -0.00013 -0.00008 -0.00006 -0.00014 1.82041 A1 1.91482 0.00017 0.00207 -0.00026 0.00182 1.91664 A2 1.96776 -0.00080 -0.01117 0.00987 -0.00134 1.96642 A3 1.94223 -0.00078 0.00647 -0.01205 -0.00559 1.93663 A4 1.86960 0.00047 0.00542 -0.00399 0.00142 1.87103 A5 1.88002 0.00065 -0.00306 0.00879 0.00577 1.88579 A6 1.88595 0.00041 0.00052 -0.00201 -0.00154 1.88440 A7 2.05320 -0.00658 -0.00916 -0.00977 -0.01874 2.03446 A8 1.91813 0.00160 -0.00633 0.00522 -0.00088 1.91725 A9 1.88511 0.00242 0.01137 -0.00069 0.01064 1.89576 A10 1.88644 0.00184 -0.00684 0.00594 -0.00066 1.88578 A11 1.85720 0.00201 0.00978 -0.00197 0.00780 1.86500 A12 1.85314 -0.00084 0.00224 0.00202 0.00411 1.85725 A13 1.88309 0.00179 0.01975 -0.01664 0.00311 1.88621 A14 1.97758 -0.00404 -0.02547 0.00779 -0.01759 1.96000 A15 1.83390 0.00068 0.00056 -0.00032 0.00079 1.83469 A16 1.93947 0.00178 0.00364 0.00333 0.00654 1.94601 A17 1.91231 -0.00051 0.00375 0.00419 0.00811 1.92042 A18 1.91393 0.00029 -0.00228 0.00132 -0.00076 1.91317 A19 2.02334 0.00180 -0.00027 0.00620 0.00593 2.02927 A20 1.89096 -0.00033 -0.00072 0.00147 0.00075 1.89171 A21 1.87271 -0.00050 0.00363 -0.00577 -0.00214 1.87057 A22 1.90794 -0.00072 -0.00068 -0.00143 -0.00211 1.90583 A23 1.90101 -0.00062 -0.00226 0.00028 -0.00198 1.89903 A24 1.86113 0.00028 0.00043 -0.00139 -0.00096 1.86017 A25 1.92270 0.00020 0.00046 0.00008 0.00054 1.92324 A26 1.95203 -0.00013 -0.00019 -0.00020 -0.00039 1.95164 A27 1.96329 0.00015 0.00019 0.00044 0.00064 1.96392 A28 1.86156 -0.00005 -0.00016 -0.00012 -0.00027 1.86129 A29 1.87267 -0.00022 -0.00015 -0.00092 -0.00106 1.87160 A30 1.88701 0.00003 -0.00019 0.00066 0.00048 1.88749 A31 1.93973 -0.00050 0.00264 -0.00417 -0.00153 1.93820 A32 1.93936 -0.00118 -0.00723 0.00366 -0.00356 1.93580 A33 1.93947 0.00001 0.00047 -0.00105 -0.00055 1.93891 A34 1.87094 0.00104 0.00390 0.00028 0.00416 1.87510 A35 1.87588 0.00047 0.00145 0.00144 0.00290 1.87878 A36 1.89577 0.00026 -0.00099 -0.00011 -0.00106 1.89470 A37 1.89979 -0.00018 -0.00060 0.00003 -0.00056 1.89922 D1 -3.13402 0.00038 0.03552 -0.03961 -0.00407 -3.13809 D2 -0.96612 -0.00090 0.01436 -0.03457 -0.02028 -0.98640 D3 1.04833 0.00030 0.01989 -0.02978 -0.00988 1.03846 D4 -1.05198 0.00057 0.03653 -0.03845 -0.00189 -1.05388 D5 1.11592 -0.00071 0.01537 -0.03341 -0.01811 1.09781 D6 3.13037 0.00049 0.02090 -0.02861 -0.00770 3.12267 D7 1.07033 -0.00004 0.03386 -0.04281 -0.00890 1.06143 D8 -3.04496 -0.00133 0.01270 -0.03778 -0.02511 -3.07007 D9 -1.03050 -0.00013 0.01822 -0.03298 -0.01471 -1.04521 D10 -3.01158 -0.00074 -0.04442 -0.06000 -0.10426 -3.11584 D11 1.11672 -0.00161 -0.04548 -0.05735 -0.10309 1.01363 D12 -0.97240 -0.00016 -0.02993 -0.06309 -0.09306 -1.06546 D13 1.08793 0.00053 -0.02392 -0.06480 -0.08844 0.99948 D14 -1.06695 -0.00034 -0.02498 -0.06215 -0.08728 -1.15424 D15 3.12711 0.00111 -0.00943 -0.06788 -0.07725 3.04986 D16 -0.89624 -0.00034 -0.02795 -0.06893 -0.09669 -0.99293 D17 -3.05112 -0.00121 -0.02902 -0.06628 -0.09553 3.13653 D18 1.14294 0.00024 -0.01347 -0.07201 -0.08550 1.05745 D19 3.06725 0.00134 0.01831 -0.01219 0.00613 3.07338 D20 -1.06430 0.00141 0.01665 -0.00846 0.00820 -1.05610 D21 0.93900 0.00132 0.01864 -0.01228 0.00637 0.94537 D22 -1.03808 -0.00134 0.00227 -0.01173 -0.00956 -1.04763 D23 1.11355 -0.00126 0.00061 -0.00801 -0.00748 1.10607 D24 3.11685 -0.00135 0.00260 -0.01183 -0.00932 3.10754 D25 1.07969 -0.00016 0.00437 -0.00511 -0.00067 1.07901 D26 -3.05187 -0.00008 0.00270 -0.00138 0.00140 -3.05047 D27 -1.04857 -0.00017 0.00470 -0.00520 -0.00043 -1.04900 D28 -3.11818 0.00087 0.02457 0.00807 0.03268 -3.08550 D29 -1.03629 0.00108 0.02642 0.00808 0.03456 -1.00173 D30 1.07683 0.00060 0.02064 0.00973 0.03041 1.10724 D31 1.04139 0.00012 0.01470 0.02170 0.03644 1.07783 D32 3.12328 0.00032 0.01655 0.02171 0.03832 -3.12159 D33 -1.04678 -0.00015 0.01077 0.02336 0.03416 -1.01262 D34 -1.07542 -0.00060 0.00913 0.01339 0.02242 -1.05301 D35 1.00646 -0.00039 0.01097 0.01340 0.02430 1.03076 D36 3.11958 -0.00086 0.00520 0.01504 0.02015 3.13973 D37 3.08942 -0.00219 -0.01746 0.00546 -0.01196 3.07746 D38 -1.17467 0.00000 0.00789 -0.01205 -0.00407 -1.17874 D39 0.95842 0.00207 0.01338 -0.00435 0.00889 0.96731 D40 -3.08117 0.00007 -0.00136 0.00579 0.00443 -3.07674 D41 -1.01404 0.00005 -0.00138 0.00557 0.00419 -1.00985 D42 1.11363 0.00011 -0.00162 0.00660 0.00499 1.11862 D43 1.05929 -0.00023 0.00034 0.00045 0.00079 1.06008 D44 3.12642 -0.00024 0.00032 0.00023 0.00055 3.12698 D45 -1.02909 -0.00019 0.00008 0.00127 0.00135 -1.02774 D46 -0.96801 0.00019 0.00145 0.00275 0.00420 -0.96382 D47 1.09912 0.00017 0.00144 0.00252 0.00396 1.10308 D48 -3.05640 0.00023 0.00120 0.00356 0.00476 -3.05164 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.222216 0.001800 NO RMS Displacement 0.059546 0.001200 NO Predicted change in Energy=-3.551942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047030 -0.020427 0.013455 2 6 0 0.011997 0.011412 1.541095 3 6 0 1.414442 0.031859 2.175628 4 6 0 1.245917 0.024845 3.710175 5 6 0 2.534724 -0.050627 4.533006 6 1 0 2.299148 -0.115838 5.597438 7 1 0 3.122585 -0.939737 4.287179 8 1 0 3.170618 0.826113 4.395555 9 1 0 0.685378 0.919886 4.000251 10 1 0 0.615889 -0.833359 3.962081 11 6 0 2.248219 1.231936 1.706900 12 1 0 3.257141 1.195907 2.124522 13 1 0 2.344136 1.238701 0.622038 14 1 0 1.792669 2.174517 2.021812 15 8 0 2.041752 -1.192891 1.741706 16 1 0 2.949588 -1.207987 2.063557 17 1 0 -0.542988 0.877544 1.916712 18 1 0 -0.498980 -0.875253 1.929077 19 1 0 -1.088642 -0.029103 -0.316919 20 1 0 0.429472 0.848324 -0.444070 21 1 0 0.438717 -0.915136 -0.377119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529111 0.000000 3 C 2.610293 1.539449 0.000000 4 C 3.916567 2.495525 1.543788 0.000000 5 C 5.205065 3.914017 2.611334 1.530938 0.000000 6 H 6.057600 4.658452 3.537414 2.165837 1.092137 7 H 5.399658 4.256926 2.884510 2.187518 1.093859 8 H 5.502062 4.334578 2.939910 2.194596 1.091754 9 H 4.161148 2.706699 2.156241 1.095193 2.155413 10 H 4.085580 2.634292 2.139556 1.094032 2.149547 11 C 3.115178 2.553009 1.534625 2.544560 3.116717 12 H 4.105316 3.503481 2.180174 2.816151 2.806516 13 H 2.770099 2.791017 2.175878 3.495157 4.122422 14 H 3.497966 2.842693 2.181215 2.787578 3.436278 15 O 2.953732 2.368648 1.442851 2.447673 3.056001 16 H 3.820070 3.223250 1.976474 2.670903 2.758582 17 H 2.162109 1.095117 2.147965 2.672786 4.144733 18 H 2.145832 1.094442 2.131859 2.650877 4.082133 19 H 1.092785 2.159922 3.532979 4.655164 6.054008 20 H 1.091380 2.194444 2.915408 4.313055 5.478274 21 H 1.090413 2.172584 2.892292 4.270960 5.408322 6 7 8 9 10 6 H 0.000000 7 H 1.753178 0.000000 8 H 1.758196 1.769824 0.000000 9 H 2.495593 3.079043 2.518229 0.000000 10 H 2.454097 2.529927 3.077075 1.755037 0.000000 11 C 4.117690 3.484038 2.871303 2.792723 3.466379 12 H 3.834002 3.042395 2.302569 3.195077 3.804045 13 H 5.156685 4.334148 3.884937 3.776963 4.293735 14 H 4.276370 4.074204 3.058037 2.591218 3.767860 15 O 4.011604 2.776999 3.520459 3.377070 2.663159 16 H 3.755553 2.246416 3.102359 3.661322 3.031649 17 H 4.755238 4.728430 4.465219 2.419052 2.907528 18 H 4.675800 4.322098 4.737522 2.985798 2.319006 19 H 6.816470 6.305664 6.409376 4.762949 4.675691 20 H 6.397274 5.730160 5.562045 4.452258 4.719849 21 H 6.308360 5.381396 5.768331 4.752843 4.343584 11 12 13 14 15 11 C 0.000000 12 H 1.092534 0.000000 13 H 1.089116 1.758656 0.000000 14 H 1.093231 1.764343 1.771788 0.000000 15 O 2.433850 2.707411 2.694018 3.388205 0.000000 16 H 2.563658 2.424255 2.903590 3.575127 0.963318 17 H 2.821427 3.819100 3.184667 2.673664 3.316355 18 H 3.469396 4.293757 3.776303 3.815934 2.567357 19 H 4.101305 5.132944 3.777953 4.315965 3.923226 20 H 2.842828 3.835908 2.225965 3.114108 3.397591 21 H 3.496762 4.319517 3.044331 4.139324 2.671383 16 17 18 19 20 16 H 0.000000 17 H 4.070515 0.000000 18 H 3.467192 1.753393 0.000000 19 H 4.833604 2.471609 2.471471 0.000000 20 H 4.107017 2.553394 3.076454 1.758043 0.000000 21 H 3.513849 3.072312 2.489860 1.766777 1.764754 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.607365 -0.145505 -0.018359 2 6 0 1.254915 -0.757098 -0.385803 3 6 0 0.004494 0.049223 0.009413 4 6 0 -1.240417 -0.758108 -0.416846 5 6 0 -2.597650 -0.166564 -0.027277 6 1 0 -3.402189 -0.845792 -0.317330 7 1 0 -2.683376 -0.022873 1.053709 8 1 0 -2.791667 0.791225 -0.514027 9 1 0 -1.206640 -0.897529 -1.502603 10 1 0 -1.148364 -1.753067 0.028675 11 6 0 0.000256 1.455520 -0.604902 12 1 0 -0.865916 2.028977 -0.266487 13 1 0 0.891975 2.009301 -0.314493 14 1 0 -0.039694 1.407922 -1.696366 15 8 0 0.060143 0.149094 1.447727 16 1 0 -0.672442 0.696901 1.749735 17 1 0 1.211671 -0.943378 -1.464094 18 1 0 1.169453 -1.733867 0.100429 19 1 0 3.414064 -0.803287 -0.351130 20 1 0 2.770193 0.827029 -0.486092 21 1 0 2.698014 -0.019111 1.060904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3306774 1.5966005 1.5663947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4381153626 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.17D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999785 0.019404 0.002516 0.006790 Ang= 2.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.402897347 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0047 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 -0.000069462 -0.000591345 0.000055102 2 6 -0.000132946 0.000470527 -0.000058213 3 6 -0.000029212 0.000356709 -0.000585409 4 6 0.000537159 -0.000616021 0.001084270 5 6 -0.000217525 -0.000260505 -0.000067267 6 1 0.000017983 0.000040195 0.000044981 7 1 0.000016695 0.000000081 -0.000060914 8 1 0.000071905 0.000136746 -0.000117019 9 1 0.000217020 0.000004646 -0.000182027 10 1 -0.000027822 0.000071101 -0.000043079 11 6 -0.000850431 -0.000653752 0.000353390 12 1 0.000021145 0.000003764 0.000362775 13 1 -0.000097620 -0.000174023 -0.000437756 14 1 -0.000080812 0.000000955 -0.000182049 15 8 -0.000298003 0.000423282 0.000047989 16 1 0.000071779 0.000094849 -0.000076361 17 1 0.000536720 0.000167181 -0.000273214 18 1 -0.000120868 0.000309134 0.000211855 19 1 0.000129385 -0.000363953 -0.000253464 20 1 -0.000091051 0.000617239 0.000243703 21 1 0.000395962 -0.000036809 -0.000067293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084270 RMS 0.000321383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001304292 RMS 0.000321836 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.57D-04 DEPred=-3.55D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9982D-01 Trust test= 1.29D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00260 0.00332 0.00354 0.00394 Eigenvalues --- 0.01127 0.03162 0.03247 0.04443 0.04705 Eigenvalues --- 0.04747 0.05265 0.05352 0.05467 0.05518 Eigenvalues --- 0.05571 0.05627 0.05935 0.06882 0.08893 Eigenvalues --- 0.08948 0.12597 0.12642 0.15265 0.15945 Eigenvalues --- 0.15989 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16219 0.16799 Eigenvalues --- 0.21937 0.23307 0.28276 0.28941 0.28978 Eigenvalues --- 0.29327 0.29934 0.34202 0.34258 0.34349 Eigenvalues --- 0.34353 0.34456 0.34502 0.34514 0.34564 Eigenvalues --- 0.34581 0.34596 0.34599 0.34683 0.34977 Eigenvalues --- 0.39273 0.54779 RFO step: Lambda=-2.77399955D-04 EMin= 2.28037356D-03 Quartic linear search produced a step of -0.01577. Iteration 1 RMS(Cart)= 0.03223374 RMS(Int)= 0.00047771 Iteration 2 RMS(Cart)= 0.00063089 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88960 0.00002 0.00006 -0.00049 -0.00043 2.88917 R2 2.06506 -0.00004 -0.00001 -0.00008 -0.00008 2.06498 R3 2.06241 0.00035 -0.00006 0.00152 0.00146 2.06387 R4 2.06058 0.00023 0.00001 0.00062 0.00063 2.06122 R5 2.90914 -0.00054 0.00014 -0.00324 -0.00310 2.90604 R6 2.06947 -0.00023 0.00001 -0.00078 -0.00077 2.06870 R7 2.06820 -0.00012 0.00000 -0.00034 -0.00034 2.06786 R8 2.91734 0.00059 -0.00012 0.00327 0.00315 2.92048 R9 2.90002 -0.00122 0.00012 -0.00530 -0.00518 2.89484 R10 2.72659 -0.00053 0.00000 -0.00136 -0.00136 2.72524 R11 2.89305 -0.00020 -0.00000 -0.00060 -0.00061 2.89245 R12 2.06961 -0.00016 -0.00000 -0.00042 -0.00042 2.06920 R13 2.06742 -0.00005 0.00000 -0.00028 -0.00028 2.06714 R14 2.06384 0.00004 -0.00000 0.00012 0.00012 2.06396 R15 2.06709 0.00002 0.00000 0.00004 0.00004 2.06714 R16 2.06312 0.00017 0.00000 0.00046 0.00046 2.06358 R17 2.06459 0.00016 0.00001 0.00040 0.00041 2.06500 R18 2.05813 0.00043 -0.00005 0.00186 0.00180 2.05993 R19 2.06591 -0.00002 0.00000 -0.00009 -0.00009 2.06582 R20 1.82041 0.00004 0.00000 0.00005 0.00005 1.82046 A1 1.91664 0.00054 -0.00003 0.00416 0.00413 1.92077 A2 1.96642 -0.00069 0.00002 -0.00577 -0.00575 1.96067 A3 1.93663 0.00000 0.00009 -0.00018 -0.00010 1.93654 A4 1.87103 0.00005 -0.00002 0.00085 0.00084 1.87187 A5 1.88579 -0.00016 -0.00009 0.00060 0.00051 1.88629 A6 1.88440 0.00027 0.00002 0.00054 0.00056 1.88496 A7 2.03446 -0.00130 0.00030 -0.00965 -0.00936 2.02510 A8 1.91725 0.00036 0.00001 0.00102 0.00102 1.91827 A9 1.89576 0.00049 -0.00017 0.00455 0.00437 1.90013 A10 1.88578 0.00043 0.00001 0.00092 0.00092 1.88670 A11 1.86500 0.00022 -0.00012 0.00136 0.00125 1.86624 A12 1.85725 -0.00013 -0.00006 0.00285 0.00277 1.86003 A13 1.88621 0.00096 -0.00005 0.01029 0.01025 1.89646 A14 1.96000 -0.00078 0.00028 -0.00882 -0.00857 1.95143 A15 1.83469 -0.00010 -0.00001 -0.00184 -0.00188 1.83281 A16 1.94601 0.00006 -0.00010 0.00297 0.00289 1.94890 A17 1.92042 -0.00040 -0.00013 -0.00079 -0.00091 1.91951 A18 1.91317 0.00025 0.00001 -0.00195 -0.00196 1.91121 A19 2.02927 -0.00031 -0.00009 -0.00093 -0.00103 2.02824 A20 1.89171 -0.00004 -0.00001 -0.00136 -0.00138 1.89034 A21 1.87057 0.00012 0.00003 0.00092 0.00095 1.87153 A22 1.90583 0.00016 0.00003 0.00002 0.00005 1.90588 A23 1.89903 0.00008 0.00003 0.00047 0.00050 1.89953 A24 1.86017 0.00000 0.00002 0.00109 0.00110 1.86127 A25 1.92324 0.00008 -0.00001 0.00090 0.00089 1.92413 A26 1.95164 -0.00003 0.00001 -0.00030 -0.00029 1.95135 A27 1.96392 -0.00013 -0.00001 -0.00093 -0.00094 1.96298 A28 1.86129 0.00002 0.00000 0.00057 0.00057 1.86186 A29 1.87160 0.00003 0.00002 0.00011 0.00013 1.87173 A30 1.88749 0.00003 -0.00001 -0.00027 -0.00028 1.88721 A31 1.93820 -0.00016 0.00002 -0.00072 -0.00069 1.93750 A32 1.93580 -0.00028 0.00006 -0.00278 -0.00272 1.93308 A33 1.93891 0.00009 0.00001 0.00027 0.00028 1.93919 A34 1.87510 0.00029 -0.00007 0.00303 0.00297 1.87807 A35 1.87878 0.00005 -0.00005 0.00082 0.00078 1.87955 A36 1.89470 0.00005 0.00002 -0.00044 -0.00043 1.89428 A37 1.89922 -0.00008 0.00001 -0.00058 -0.00057 1.89865 D1 -3.13809 -0.00021 0.00006 -0.05551 -0.05545 3.08964 D2 -0.98640 -0.00032 0.00032 -0.06076 -0.06043 -1.04684 D3 1.03846 0.00000 0.00016 -0.05421 -0.05405 0.98441 D4 -1.05388 -0.00023 0.00003 -0.05534 -0.05532 -1.10920 D5 1.09781 -0.00033 0.00029 -0.06058 -0.06030 1.03751 D6 3.12267 -0.00001 0.00012 -0.05404 -0.05392 3.06875 D7 1.06143 -0.00036 0.00014 -0.05882 -0.05869 1.00275 D8 -3.07007 -0.00046 0.00040 -0.06406 -0.06367 -3.13373 D9 -1.04521 -0.00014 0.00023 -0.05752 -0.05728 -1.10249 D10 -3.11584 0.00020 0.00164 0.03236 0.03399 -3.08185 D11 1.01363 -0.00004 0.00163 0.02715 0.02879 1.04242 D12 -1.06546 0.00014 0.00147 0.03539 0.03685 -1.02861 D13 0.99948 0.00031 0.00139 0.03732 0.03870 1.03818 D14 -1.15424 0.00008 0.00138 0.03211 0.03350 -1.12073 D15 3.04986 0.00026 0.00122 0.04035 0.04156 3.09142 D16 -0.99293 0.00015 0.00152 0.03291 0.03443 -0.95850 D17 3.13653 -0.00009 0.00151 0.02771 0.02923 -3.11742 D18 1.05745 0.00009 0.00135 0.03595 0.03729 1.09474 D19 3.07338 0.00011 -0.00010 -0.02428 -0.02439 3.04899 D20 -1.05610 0.00006 -0.00013 -0.02604 -0.02618 -1.08228 D21 0.94537 0.00011 -0.00010 -0.02498 -0.02509 0.92028 D22 -1.04763 -0.00018 0.00015 -0.02630 -0.02614 -1.07377 D23 1.10607 -0.00022 0.00012 -0.02806 -0.02792 1.07814 D24 3.10754 -0.00018 0.00015 -0.02700 -0.02684 3.08070 D25 1.07901 -0.00009 0.00001 -0.02732 -0.02731 1.05170 D26 -3.05047 -0.00014 -0.00002 -0.02907 -0.02910 -3.07957 D27 -1.04900 -0.00009 0.00001 -0.02801 -0.02801 -1.07701 D28 -3.08550 0.00027 -0.00052 -0.01810 -0.01863 -3.10413 D29 -1.00173 0.00033 -0.00055 -0.01659 -0.01714 -1.01888 D30 1.10724 0.00026 -0.00048 -0.01885 -0.01934 1.08790 D31 1.07783 -0.00045 -0.00057 -0.02728 -0.02786 1.04997 D32 -3.12159 -0.00039 -0.00060 -0.02577 -0.02637 3.13523 D33 -1.01262 -0.00046 -0.00054 -0.02803 -0.02856 -1.04118 D34 -1.05301 -0.00017 -0.00035 -0.02693 -0.02728 -1.08028 D35 1.03076 -0.00010 -0.00038 -0.02541 -0.02579 1.00497 D36 3.13973 -0.00018 -0.00032 -0.02767 -0.02798 3.11175 D37 3.07746 -0.00065 0.00019 -0.01417 -0.01398 3.06347 D38 -1.17874 0.00022 0.00006 -0.00352 -0.00346 -1.18220 D39 0.96731 0.00020 -0.00014 -0.00162 -0.00175 0.96556 D40 -3.07674 -0.00008 -0.00007 -0.00388 -0.00395 -3.08069 D41 -1.00985 -0.00002 -0.00007 -0.00277 -0.00284 -1.01269 D42 1.11862 -0.00009 -0.00008 -0.00402 -0.00410 1.11451 D43 1.06008 0.00006 -0.00001 -0.00139 -0.00140 1.05868 D44 3.12698 0.00013 -0.00001 -0.00028 -0.00029 3.12669 D45 -1.02774 0.00005 -0.00002 -0.00153 -0.00155 -1.02929 D46 -0.96382 -0.00007 -0.00007 -0.00295 -0.00302 -0.96684 D47 1.10308 -0.00000 -0.00006 -0.00185 -0.00191 1.10117 D48 -3.05164 -0.00008 -0.00008 -0.00310 -0.00317 -3.05481 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.136596 0.001800 NO RMS Displacement 0.032218 0.001200 NO Predicted change in Energy=-1.464874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033763 -0.041194 0.015699 2 6 0 0.006439 0.029579 1.542412 3 6 0 1.405476 0.046807 2.180583 4 6 0 1.247889 0.032318 3.717913 5 6 0 2.541037 -0.080489 4.528982 6 1 0 2.313943 -0.144098 5.595418 7 1 0 3.103499 -0.983208 4.273418 8 1 0 3.198108 0.780355 4.388745 9 1 0 0.712981 0.939586 4.017414 10 1 0 0.598697 -0.811487 3.969152 11 6 0 2.231777 1.247077 1.708101 12 1 0 3.235492 1.225999 2.139624 13 1 0 2.339026 1.239298 0.623349 14 1 0 1.762620 2.189041 2.004151 15 8 0 2.032981 -1.173906 1.738043 16 1 0 2.943919 -1.185656 2.051232 17 1 0 -0.536380 0.914807 1.888975 18 1 0 -0.519423 -0.838759 1.950913 19 1 0 -1.068810 -0.101387 -0.329462 20 1 0 0.413143 0.838482 -0.452531 21 1 0 0.496099 -0.922479 -0.348052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528882 0.000000 3 C 2.601130 1.537811 0.000000 4 C 3.918472 2.504797 1.545453 0.000000 5 C 5.196236 3.918661 2.611644 1.530618 0.000000 6 H 6.054385 4.667075 3.538764 2.166245 1.092201 7 H 5.371962 4.251578 2.885165 2.187045 1.093882 8 H 5.499406 4.341892 2.937278 2.193838 1.091999 9 H 4.187276 2.730009 2.156513 1.094971 2.155004 10 H 4.077150 2.635760 2.141621 1.093883 2.149524 11 C 3.107497 2.542024 1.531882 2.546177 3.132961 12 H 4.099374 3.494977 2.177413 2.804716 2.810375 13 H 2.763879 2.783713 2.172217 3.496241 4.127544 14 H 3.486386 2.821463 2.178955 2.802388 3.483026 15 O 2.919065 2.365062 1.442132 2.447699 3.040234 16 H 3.784149 3.219391 1.975476 2.671667 2.742800 17 H 2.162342 1.094709 2.146919 2.703223 4.175015 18 H 2.148727 1.094264 2.131246 2.646594 4.072816 19 H 1.092740 2.162689 3.527658 4.665427 6.052760 20 H 1.092151 2.190784 2.923143 4.328892 5.494353 21 H 1.090749 2.172564 2.856655 4.243689 5.355015 6 7 8 9 10 6 H 0.000000 7 H 1.753621 0.000000 8 H 1.758528 1.769860 0.000000 9 H 2.495505 3.078514 2.517756 0.000000 10 H 2.456057 2.529051 3.076842 1.755462 0.000000 11 C 4.129570 3.509263 2.887469 2.781046 3.466553 12 H 3.830003 3.074263 2.293151 3.157718 3.801475 13 H 5.160996 4.341308 3.889326 3.775384 4.292885 14 H 4.317950 4.124402 3.119505 2.591545 3.770825 15 O 4.002347 2.758714 3.493261 3.377096 2.677007 16 H 3.747394 2.237088 3.064927 3.655080 3.052620 17 H 4.794094 4.747289 4.495923 2.468151 2.931830 18 H 4.668290 4.305864 4.731236 2.991949 2.307429 19 H 6.822685 6.274733 6.422268 4.811832 4.665073 20 H 6.415309 5.735082 5.585460 4.481131 4.723147 21 H 6.263806 5.306620 5.712945 4.750960 4.319849 11 12 13 14 15 11 C 0.000000 12 H 1.092749 0.000000 13 H 1.090069 1.761510 0.000000 14 H 1.093183 1.764980 1.772250 0.000000 15 O 2.429316 2.714192 2.675773 3.384276 0.000000 16 H 2.557944 2.430824 2.878393 3.575788 0.963345 17 H 2.793888 3.792978 3.158332 2.631034 3.314682 18 H 3.461036 4.289315 3.775113 3.791850 2.583100 19 H 4.106567 5.136667 3.783996 4.325367 3.878915 20 H 2.853544 3.851635 2.242141 3.111332 3.387063 21 H 3.456489 4.278874 3.002212 4.101036 2.603270 16 17 18 19 20 16 H 0.000000 17 H 4.068261 0.000000 18 H 3.482118 1.754741 0.000000 19 H 4.790129 2.497517 2.458791 0.000000 20 H 4.095216 2.527859 3.075607 1.759171 0.000000 21 H 3.437681 3.073422 2.514664 1.767337 1.766007 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.597855 -0.154054 0.008880 2 6 0 1.254503 -0.748760 -0.414448 3 6 0 0.004595 0.047705 -0.004280 4 6 0 -1.250177 -0.743330 -0.438143 5 6 0 -2.598359 -0.165138 -0.001235 6 1 0 -3.410580 -0.829403 -0.304473 7 1 0 -2.664249 -0.064773 1.086038 8 1 0 -2.796852 0.812520 -0.445360 9 1 0 -1.236071 -0.839520 -1.528790 10 1 0 -1.151724 -1.754692 -0.033132 11 6 0 0.012740 1.462179 -0.592376 12 1 0 -0.861435 2.028745 -0.262345 13 1 0 0.899933 2.008610 -0.272141 14 1 0 -0.002617 1.434302 -1.685096 15 8 0 0.065839 0.124109 1.434524 16 1 0 -0.659445 0.675776 1.747028 17 1 0 1.231556 -0.881985 -1.500778 18 1 0 1.154970 -1.746180 0.024481 19 1 0 3.412071 -0.821167 -0.284535 20 1 0 2.788593 0.814632 -0.458090 21 1 0 2.642191 -0.021343 1.090617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3523695 1.5996605 1.5701882 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7548668375 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999958 -0.009046 0.000126 0.001565 Ang= -1.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403046656 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0046 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 0.000044468 -0.000057338 -0.000416341 2 6 -0.000529541 -0.000172545 0.000505552 3 6 0.000345534 -0.000207059 -0.000419384 4 6 -0.000034279 -0.000250034 -0.000169511 5 6 0.000080852 -0.000085286 -0.000240738 6 1 -0.000009481 0.000085946 -0.000040462 7 1 -0.000111734 0.000035438 0.000015010 8 1 0.000060955 0.000083845 0.000001305 9 1 -0.000105929 0.000053577 -0.000058016 10 1 -0.000019890 0.000001021 -0.000028581 11 6 0.000290176 0.000280522 0.000170995 12 1 0.000108812 0.000244634 0.000001578 13 1 0.000030980 -0.000054384 0.000208915 14 1 0.000050365 0.000042896 -0.000055382 15 8 0.000254672 -0.000333866 0.000461329 16 1 -0.000008313 -0.000033596 -0.000070684 17 1 0.000049761 0.000068631 0.000050985 18 1 -0.000345516 0.000140142 -0.000096183 19 1 0.000102769 -0.000095438 -0.000044692 20 1 -0.000273127 0.000108824 0.000068906 21 1 0.000018467 0.000144071 0.000155400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529541 RMS 0.000192294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754133 RMS 0.000164003 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-04 DEPred=-1.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 8.4853D-01 6.9610D-01 Trust test= 1.02D+00 RLast= 2.32D-01 DXMaxT set to 6.96D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00187 0.00243 0.00327 0.00352 0.00374 Eigenvalues --- 0.01123 0.03176 0.03278 0.04525 0.04727 Eigenvalues --- 0.04763 0.05280 0.05382 0.05476 0.05527 Eigenvalues --- 0.05566 0.05599 0.06009 0.07234 0.08857 Eigenvalues --- 0.08904 0.12591 0.12608 0.15204 0.15815 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16140 0.16468 0.16944 Eigenvalues --- 0.21616 0.23405 0.28297 0.28980 0.29289 Eigenvalues --- 0.29451 0.32564 0.34209 0.34256 0.34347 Eigenvalues --- 0.34371 0.34455 0.34490 0.34512 0.34564 Eigenvalues --- 0.34569 0.34592 0.34659 0.34704 0.36031 Eigenvalues --- 0.39447 0.54779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.70435019D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38820 -0.38820 Iteration 1 RMS(Cart)= 0.02416845 RMS(Int)= 0.00050646 Iteration 2 RMS(Cart)= 0.00055033 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88917 0.00023 -0.00017 0.00053 0.00037 2.88953 R2 2.06498 -0.00008 -0.00003 -0.00021 -0.00024 2.06474 R3 2.06387 -0.00005 0.00057 0.00014 0.00071 2.06458 R4 2.06122 -0.00016 0.00025 -0.00070 -0.00045 2.06076 R5 2.90604 0.00075 -0.00120 0.00231 0.00111 2.90715 R6 2.06870 0.00005 -0.00030 0.00023 -0.00007 2.06863 R7 2.06786 0.00002 -0.00013 0.00002 -0.00011 2.06775 R8 2.92048 -0.00050 0.00122 -0.00144 -0.00022 2.92026 R9 2.89484 0.00056 -0.00201 0.00177 -0.00024 2.89460 R10 2.72524 0.00030 -0.00053 0.00086 0.00034 2.72557 R11 2.89245 -0.00013 -0.00024 -0.00050 -0.00073 2.89171 R12 2.06920 0.00008 -0.00016 0.00026 0.00009 2.06929 R13 2.06714 0.00000 -0.00011 0.00021 0.00010 2.06724 R14 2.06396 -0.00004 0.00005 -0.00013 -0.00009 2.06387 R15 2.06714 -0.00009 0.00002 -0.00032 -0.00031 2.06683 R16 2.06358 0.00010 0.00018 0.00031 0.00049 2.06407 R17 2.06500 0.00010 0.00016 0.00026 0.00042 2.06541 R18 2.05993 -0.00020 0.00070 -0.00064 0.00006 2.05999 R19 2.06582 0.00000 -0.00003 -0.00000 -0.00004 2.06578 R20 1.82046 -0.00003 0.00002 -0.00007 -0.00005 1.82041 A1 1.92077 0.00013 0.00160 0.00060 0.00220 1.92298 A2 1.96067 -0.00006 -0.00223 0.00102 -0.00122 1.95945 A3 1.93654 -0.00015 -0.00004 -0.00240 -0.00245 1.93409 A4 1.87187 -0.00007 0.00033 -0.00144 -0.00111 1.87075 A5 1.88629 0.00001 0.00020 0.00124 0.00144 1.88773 A6 1.88496 0.00015 0.00022 0.00106 0.00127 1.88623 A7 2.02510 -0.00003 -0.00363 -0.00079 -0.00443 2.02068 A8 1.91827 -0.00001 0.00040 -0.00066 -0.00028 1.91799 A9 1.90013 -0.00007 0.00170 0.00005 0.00175 1.90188 A10 1.88670 -0.00001 0.00036 -0.00012 0.00022 1.88692 A11 1.86624 0.00018 0.00048 0.00262 0.00311 1.86936 A12 1.86003 -0.00006 0.00108 -0.00106 0.00001 1.86003 A13 1.89646 -0.00024 0.00398 -0.00561 -0.00162 1.89483 A14 1.95143 0.00021 -0.00333 0.00370 0.00035 1.95179 A15 1.83281 0.00021 -0.00073 0.00406 0.00332 1.83613 A16 1.94890 -0.00011 0.00112 -0.00254 -0.00141 1.94749 A17 1.91951 -0.00011 -0.00036 -0.00174 -0.00209 1.91741 A18 1.91121 0.00006 -0.00076 0.00242 0.00164 1.91285 A19 2.02824 -0.00039 -0.00040 -0.00135 -0.00175 2.02649 A20 1.89034 0.00003 -0.00053 -0.00091 -0.00144 1.88890 A21 1.87153 0.00013 0.00037 0.00035 0.00072 1.87225 A22 1.90588 0.00017 0.00002 0.00028 0.00029 1.90617 A23 1.89953 0.00015 0.00019 0.00173 0.00192 1.90145 A24 1.86127 -0.00007 0.00043 0.00000 0.00043 1.86171 A25 1.92413 -0.00003 0.00034 -0.00033 0.00001 1.92414 A26 1.95135 -0.00007 -0.00011 -0.00040 -0.00051 1.95084 A27 1.96298 0.00003 -0.00036 0.00027 -0.00010 1.96289 A28 1.86186 0.00005 0.00022 0.00035 0.00057 1.86243 A29 1.87173 -0.00002 0.00005 -0.00046 -0.00041 1.87132 A30 1.88721 0.00004 -0.00011 0.00059 0.00049 1.88769 A31 1.93750 0.00032 -0.00027 0.00190 0.00163 1.93913 A32 1.93308 -0.00010 -0.00106 -0.00020 -0.00126 1.93182 A33 1.93919 0.00007 0.00011 0.00024 0.00035 1.93954 A34 1.87807 -0.00010 0.00115 -0.00064 0.00051 1.87859 A35 1.87955 -0.00019 0.00030 -0.00096 -0.00065 1.87890 A36 1.89428 -0.00001 -0.00017 -0.00043 -0.00060 1.89368 A37 1.89865 0.00011 -0.00022 0.00077 0.00055 1.89920 D1 3.08964 -0.00001 -0.02153 -0.02543 -0.04696 3.04268 D2 -1.04684 -0.00006 -0.02346 -0.02674 -0.05019 -1.09703 D3 0.98441 -0.00018 -0.02098 -0.02836 -0.04934 0.93507 D4 -1.10920 -0.00006 -0.02148 -0.02619 -0.04767 -1.15687 D5 1.03751 -0.00011 -0.02341 -0.02749 -0.05090 0.98661 D6 3.06875 -0.00022 -0.02093 -0.02911 -0.05004 3.01871 D7 1.00275 -0.00002 -0.02278 -0.02583 -0.04861 0.95413 D8 -3.13373 -0.00007 -0.02472 -0.02713 -0.05185 3.09761 D9 -1.10249 -0.00018 -0.02224 -0.02876 -0.05099 -1.15347 D10 -3.08185 -0.00008 0.01319 -0.03869 -0.02549 -3.10734 D11 1.04242 0.00009 0.01118 -0.03399 -0.02280 1.01962 D12 -1.02861 -0.00022 0.01431 -0.04127 -0.02697 -1.05558 D13 1.03818 -0.00003 0.01502 -0.03713 -0.02212 1.01607 D14 -1.12073 0.00014 0.01301 -0.03243 -0.01942 -1.14016 D15 3.09142 -0.00017 0.01613 -0.03972 -0.02359 3.06783 D16 -0.95850 -0.00004 0.01337 -0.03714 -0.02378 -0.98228 D17 -3.11742 0.00013 0.01135 -0.03245 -0.02109 -3.13851 D18 1.09474 -0.00018 0.01448 -0.03973 -0.02526 1.06948 D19 3.04899 0.00006 -0.00947 0.01681 0.00734 3.05633 D20 -1.08228 0.00002 -0.01016 0.01548 0.00531 -1.07697 D21 0.92028 0.00003 -0.00974 0.01521 0.00547 0.92574 D22 -1.07377 0.00008 -0.01015 0.01585 0.00571 -1.06806 D23 1.07814 0.00004 -0.01084 0.01451 0.00368 1.08182 D24 3.08070 0.00005 -0.01042 0.01425 0.00383 3.08454 D25 1.05170 0.00001 -0.01060 0.01601 0.00540 1.05711 D26 -3.07957 -0.00003 -0.01130 0.01467 0.00337 -3.07620 D27 -1.07701 -0.00003 -0.01087 0.01440 0.00353 -1.07348 D28 -3.10413 -0.00026 -0.00723 -0.01235 -0.01959 -3.12372 D29 -1.01888 -0.00024 -0.00666 -0.01205 -0.01871 -1.03758 D30 1.08790 -0.00028 -0.00751 -0.01257 -0.02008 1.06782 D31 1.04997 -0.00002 -0.01081 -0.00592 -0.01673 1.03324 D32 3.13523 0.00000 -0.01024 -0.00561 -0.01585 3.11938 D33 -1.04118 -0.00004 -0.01109 -0.00614 -0.01722 -1.05840 D34 -1.08028 0.00016 -0.01059 -0.00369 -0.01428 -1.09456 D35 1.00497 0.00017 -0.01001 -0.00339 -0.01340 0.99158 D36 3.11175 0.00014 -0.01086 -0.00391 -0.01477 3.09698 D37 3.06347 0.00018 -0.00543 0.00176 -0.00366 3.05981 D38 -1.18220 -0.00004 -0.00134 -0.00343 -0.00478 -1.18698 D39 0.96556 -0.00021 -0.00068 -0.00615 -0.00683 0.95874 D40 -3.08069 -0.00008 -0.00153 -0.00848 -0.01001 -3.09070 D41 -1.01269 -0.00008 -0.00110 -0.00851 -0.00961 -1.02230 D42 1.11451 -0.00005 -0.00159 -0.00784 -0.00943 1.10508 D43 1.05868 0.00004 -0.00054 -0.00650 -0.00704 1.05164 D44 3.12669 0.00004 -0.00011 -0.00654 -0.00665 3.12004 D45 -1.02929 0.00006 -0.00060 -0.00586 -0.00646 -1.03576 D46 -0.96684 -0.00006 -0.00117 -0.00761 -0.00879 -0.97563 D47 1.10117 -0.00006 -0.00074 -0.00765 -0.00839 1.09278 D48 -3.05481 -0.00003 -0.00123 -0.00698 -0.00821 -3.06302 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.106203 0.001800 NO RMS Displacement 0.024185 0.001200 NO Predicted change in Energy=-3.969753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033556 -0.021199 0.017507 2 6 0 0.003058 0.023294 1.545497 3 6 0 1.403997 0.036696 2.180994 4 6 0 1.246978 0.031989 3.718325 5 6 0 2.541706 -0.073092 4.527175 6 1 0 2.317448 -0.120049 5.595027 7 1 0 3.100131 -0.981229 4.282896 8 1 0 3.201085 0.783859 4.372647 9 1 0 0.712173 0.941683 4.010750 10 1 0 0.597940 -0.810078 3.975941 11 6 0 2.234794 1.231553 1.703117 12 1 0 3.233245 1.219573 2.147567 13 1 0 2.355170 1.208262 0.619933 14 1 0 1.760381 2.176935 1.979142 15 8 0 2.027312 -1.189917 1.748373 16 1 0 2.939377 -1.201061 2.058208 17 1 0 -0.542464 0.901324 1.905741 18 1 0 -0.520727 -0.852886 1.939506 19 1 0 -1.063192 -0.128928 -0.331841 20 1 0 0.366471 0.890234 -0.432920 21 1 0 0.543426 -0.866279 -0.359506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529075 0.000000 3 C 2.598189 1.538398 0.000000 4 C 3.916459 2.503716 1.545336 0.000000 5 C 5.193436 3.917197 2.609789 1.530229 0.000000 6 H 6.053571 4.666438 3.537595 2.165879 1.092155 7 H 5.379144 4.253737 2.886352 2.186213 1.093720 8 H 5.484365 4.335736 2.931061 2.193622 1.092257 9 H 4.174835 2.724657 2.155372 1.095021 2.154914 10 H 4.085378 2.637319 2.142098 1.093934 2.150635 11 C 3.091291 2.542711 1.531755 2.544759 3.125956 12 H 4.092513 3.496810 2.178638 2.796943 2.794950 13 H 2.753272 2.791639 2.171223 3.494530 4.116212 14 H 3.449350 2.813255 2.179077 2.808761 3.487917 15 O 2.934106 2.368680 1.442311 2.445953 3.038691 16 H 3.794057 3.222404 1.975983 2.672193 2.743402 17 H 2.162282 1.094672 2.147570 2.691339 4.163353 18 H 2.150144 1.094205 2.134065 2.659319 4.084434 19 H 1.092611 2.164360 3.525449 4.665471 6.050491 20 H 1.092527 2.190385 2.938968 4.329516 5.501108 21 H 1.090508 2.170800 2.830210 4.234452 5.338720 6 7 8 9 10 6 H 0.000000 7 H 1.753827 0.000000 8 H 1.758430 1.770249 0.000000 9 H 2.492813 3.077986 2.520032 0.000000 10 H 2.460546 2.526751 3.078047 1.755826 0.000000 11 C 4.120755 3.507202 2.874115 2.779851 3.466017 12 H 3.810282 3.069344 2.267567 3.147138 3.795690 13 H 5.149504 4.331989 3.870213 3.777320 4.292358 14 H 4.319848 4.132337 3.121723 2.598466 3.776337 15 O 4.003191 2.760126 3.487169 3.375153 2.673844 16 H 3.750262 2.241295 3.060233 3.655709 3.051703 17 H 4.778403 4.739554 4.484816 2.450879 2.918072 18 H 4.685629 4.314922 4.738247 3.005090 2.323857 19 H 6.823237 6.273394 6.414783 4.812091 4.666938 20 H 6.415850 5.763175 5.580306 4.457394 4.731035 21 H 6.257833 5.301118 5.672687 4.732477 4.336154 11 12 13 14 15 11 C 0.000000 12 H 1.092970 0.000000 13 H 1.090101 1.762046 0.000000 14 H 1.093163 1.764720 1.771877 0.000000 15 O 2.430764 2.723834 2.670605 3.385292 0.000000 16 H 2.557369 2.440043 2.866142 3.578706 0.963319 17 H 2.804152 3.796806 3.184932 2.633565 3.316897 18 H 3.463186 4.293096 3.776293 3.792735 2.577329 19 H 4.107149 5.140553 3.791985 4.316272 3.873526 20 H 2.858283 3.871146 2.272569 3.068652 3.441433 21 H 3.393529 4.227448 2.923259 4.026339 2.598040 16 17 18 19 20 16 H 0.000000 17 H 4.070195 0.000000 18 H 3.479602 1.754670 0.000000 19 H 4.783551 2.517806 2.444873 0.000000 20 H 4.147177 2.509107 3.074734 1.758648 0.000000 21 H 3.420234 3.071632 2.533389 1.767957 1.766929 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.596871 -0.144449 -0.001396 2 6 0 1.254686 -0.759492 -0.399307 3 6 0 0.005513 0.043806 0.001875 4 6 0 -1.248765 -0.746928 -0.433546 5 6 0 -2.596537 -0.156449 -0.013489 6 1 0 -3.410822 -0.814632 -0.324195 7 1 0 -2.673168 -0.052539 1.072583 8 1 0 -2.781970 0.821638 -0.462916 9 1 0 -1.225624 -0.852934 -1.523179 10 1 0 -1.157677 -1.754852 -0.018236 11 6 0 0.018581 1.453768 -0.596546 12 1 0 -0.864600 2.019765 -0.289590 13 1 0 0.897180 2.005773 -0.262369 14 1 0 0.026218 1.418054 -1.689099 15 8 0 0.056291 0.128477 1.440803 16 1 0 -0.667130 0.687206 1.744889 17 1 0 1.224040 -0.918180 -1.481982 18 1 0 1.164729 -1.746907 0.063514 19 1 0 3.411858 -0.832359 -0.238829 20 1 0 2.797819 0.789380 -0.531679 21 1 0 2.626728 0.061232 1.069123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3527416 1.6006369 1.5721291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8118410871 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.18D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004650 0.001217 0.000343 Ang= 0.55 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403082830 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0046 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 -0.000025117 0.000311747 -0.000371680 2 6 0.000047020 -0.000080595 -0.000146399 3 6 -0.000051299 -0.000139813 0.000697882 4 6 -0.000054345 0.000104603 -0.000274182 5 6 0.000057070 -0.000065734 0.000049344 6 1 0.000024541 0.000006554 0.000011390 7 1 0.000001798 -0.000009216 0.000022760 8 1 -0.000071909 -0.000092193 0.000074389 9 1 -0.000068086 0.000011902 0.000074225 10 1 0.000042595 0.000023504 0.000005431 11 6 0.000417378 0.000235160 -0.000229251 12 1 -0.000084999 0.000107118 -0.000161925 13 1 0.000028850 0.000011499 0.000171143 14 1 -0.000001689 0.000021432 0.000010211 15 8 -0.000120124 -0.000100880 -0.000022806 16 1 -0.000021012 0.000061445 -0.000060888 17 1 0.000032916 0.000005395 0.000078728 18 1 0.000056165 0.000031182 0.000050052 19 1 0.000075803 -0.000146508 -0.000031018 20 1 -0.000159133 -0.000146606 0.000177163 21 1 -0.000126422 -0.000149996 -0.000124568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697882 RMS 0.000152900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597259 RMS 0.000125115 Search for a local minimum. Step number 5 out of a maximum of 115 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 2 3 4 5 DE= -3.62D-05 DEPred=-3.97D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.1707D+00 5.2603D-01 Trust test= 9.11D-01 RLast= 1.75D-01 DXMaxT set to 6.96D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00151 0.00275 0.00326 0.00353 0.00373 Eigenvalues --- 0.01122 0.03235 0.03338 0.04607 0.04761 Eigenvalues --- 0.04771 0.05284 0.05430 0.05472 0.05524 Eigenvalues --- 0.05567 0.05620 0.06286 0.07130 0.08835 Eigenvalues --- 0.08947 0.12562 0.12590 0.15143 0.15729 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16171 0.16492 0.16973 Eigenvalues --- 0.22870 0.23647 0.28300 0.29138 0.29438 Eigenvalues --- 0.29516 0.32229 0.34211 0.34256 0.34349 Eigenvalues --- 0.34370 0.34456 0.34509 0.34540 0.34564 Eigenvalues --- 0.34583 0.34661 0.34682 0.34772 0.35978 Eigenvalues --- 0.39427 0.54780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.20807138D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01270 0.10716 -0.11986 Iteration 1 RMS(Cart)= 0.00724388 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88953 0.00036 -0.00005 0.00102 0.00098 2.89051 R2 2.06474 -0.00005 -0.00001 -0.00012 -0.00013 2.06461 R3 2.06458 -0.00025 0.00018 -0.00067 -0.00049 2.06409 R4 2.06076 0.00009 0.00007 0.00010 0.00017 2.06093 R5 2.90715 0.00024 -0.00036 0.00106 0.00070 2.90785 R6 2.06863 0.00001 -0.00009 0.00011 0.00002 2.06865 R7 2.06775 -0.00003 -0.00004 -0.00004 -0.00008 2.06767 R8 2.92026 -0.00003 0.00037 -0.00040 -0.00003 2.92023 R9 2.89460 0.00055 -0.00062 0.00207 0.00145 2.89604 R10 2.72557 -0.00000 -0.00016 0.00020 0.00004 2.72562 R11 2.89171 0.00010 -0.00008 0.00031 0.00023 2.89194 R12 2.06929 0.00006 -0.00005 0.00022 0.00017 2.06946 R13 2.06724 -0.00004 -0.00003 -0.00008 -0.00011 2.06712 R14 2.06387 0.00001 0.00001 -0.00001 0.00001 2.06388 R15 2.06683 0.00000 0.00000 -0.00003 -0.00002 2.06681 R16 2.06407 -0.00013 0.00006 -0.00031 -0.00025 2.06382 R17 2.06541 -0.00014 0.00005 -0.00036 -0.00030 2.06511 R18 2.05999 -0.00017 0.00022 -0.00054 -0.00033 2.05967 R19 2.06578 0.00002 -0.00001 0.00005 0.00004 2.06582 R20 1.82041 -0.00004 0.00001 -0.00007 -0.00007 1.82034 A1 1.92298 0.00004 0.00052 -0.00047 0.00005 1.92303 A2 1.95945 -0.00011 -0.00071 0.00019 -0.00052 1.95893 A3 1.93409 0.00016 -0.00004 0.00070 0.00065 1.93475 A4 1.87075 0.00003 0.00009 0.00001 0.00009 1.87085 A5 1.88773 -0.00018 0.00008 -0.00143 -0.00135 1.88638 A6 1.88623 0.00006 0.00008 0.00094 0.00102 1.88725 A7 2.02068 0.00060 -0.00118 0.00290 0.00172 2.02240 A8 1.91799 -0.00011 0.00012 -0.00000 0.00011 1.91810 A9 1.90188 -0.00014 0.00055 -0.00058 -0.00004 1.90184 A10 1.88692 -0.00023 0.00011 -0.00089 -0.00078 1.88614 A11 1.86936 -0.00024 0.00019 -0.00095 -0.00076 1.86859 A12 1.86003 0.00008 0.00033 -0.00077 -0.00044 1.85960 A13 1.89483 -0.00014 0.00121 -0.00197 -0.00076 1.89407 A14 1.95179 0.00009 -0.00102 0.00113 0.00011 1.95189 A15 1.83613 -0.00008 -0.00018 -0.00092 -0.00111 1.83503 A16 1.94749 0.00012 0.00033 0.00101 0.00134 1.94883 A17 1.91741 0.00004 -0.00014 0.00012 -0.00002 1.91740 A18 1.91285 -0.00003 -0.00021 0.00050 0.00028 1.91313 A19 2.02649 0.00024 -0.00015 0.00108 0.00093 2.02741 A20 1.88890 -0.00003 -0.00018 0.00092 0.00074 1.88963 A21 1.87225 -0.00008 0.00012 -0.00092 -0.00080 1.87145 A22 1.90617 -0.00004 0.00001 0.00067 0.00067 1.90685 A23 1.90145 -0.00013 0.00008 -0.00134 -0.00126 1.90019 A24 1.86171 0.00002 0.00014 -0.00055 -0.00041 1.86129 A25 1.92414 0.00002 0.00011 -0.00012 -0.00001 1.92413 A26 1.95084 0.00001 -0.00004 0.00011 0.00006 1.95090 A27 1.96289 0.00004 -0.00011 0.00039 0.00027 1.96316 A28 1.86243 -0.00002 0.00008 -0.00021 -0.00013 1.86229 A29 1.87132 -0.00005 0.00001 -0.00041 -0.00040 1.87092 A30 1.88769 -0.00001 -0.00003 0.00020 0.00017 1.88786 A31 1.93913 0.00021 -0.00006 0.00139 0.00133 1.94046 A32 1.93182 0.00000 -0.00034 0.00003 -0.00031 1.93150 A33 1.93954 -0.00003 0.00004 -0.00014 -0.00010 1.93944 A34 1.87859 -0.00012 0.00036 -0.00086 -0.00050 1.87809 A35 1.87890 -0.00007 0.00009 -0.00032 -0.00024 1.87866 A36 1.89368 -0.00000 -0.00006 -0.00016 -0.00022 1.89346 A37 1.89920 -0.00006 -0.00006 -0.00018 -0.00024 1.89896 D1 3.04268 -0.00006 -0.00724 -0.00007 -0.00732 3.03536 D2 -1.09703 -0.00001 -0.00788 0.00089 -0.00699 -1.10402 D3 0.93507 -0.00005 -0.00710 -0.00037 -0.00748 0.92760 D4 -1.15687 -0.00007 -0.00724 -0.00027 -0.00750 -1.16437 D5 0.98661 -0.00002 -0.00787 0.00070 -0.00718 0.97943 D6 3.01871 -0.00006 -0.00710 -0.00056 -0.00766 3.01105 D7 0.95413 0.00004 -0.00765 0.00156 -0.00609 0.94804 D8 3.09761 0.00009 -0.00829 0.00253 -0.00576 3.09184 D9 -1.15347 0.00004 -0.00751 0.00126 -0.00625 -1.15972 D10 -3.10734 0.00009 0.00375 -0.00404 -0.00029 -3.10763 D11 1.01962 -0.00002 0.00316 -0.00469 -0.00153 1.01809 D12 -1.05558 0.00002 0.00407 -0.00533 -0.00125 -1.05683 D13 1.01607 -0.00001 0.00436 -0.00540 -0.00105 1.01502 D14 -1.14016 -0.00012 0.00377 -0.00605 -0.00228 -1.14244 D15 3.06783 -0.00008 0.00468 -0.00669 -0.00201 3.06582 D16 -0.98228 0.00013 0.00382 -0.00360 0.00022 -0.98207 D17 -3.13851 0.00002 0.00324 -0.00425 -0.00102 -3.13953 D18 1.06948 0.00006 0.00415 -0.00489 -0.00074 1.06873 D19 3.05633 -0.00017 -0.00283 -0.00931 -0.01214 3.04419 D20 -1.07697 -0.00007 -0.00307 -0.00692 -0.00999 -1.08696 D21 0.92574 -0.00010 -0.00294 -0.00757 -0.01051 0.91523 D22 -1.06806 -0.00008 -0.00306 -0.00858 -0.01164 -1.07970 D23 1.08182 0.00002 -0.00330 -0.00619 -0.00949 1.07233 D24 3.08454 -0.00001 -0.00317 -0.00684 -0.01001 3.07453 D25 1.05711 -0.00001 -0.00320 -0.00719 -0.01039 1.04671 D26 -3.07620 0.00009 -0.00344 -0.00480 -0.00824 -3.08444 D27 -1.07348 0.00006 -0.00331 -0.00545 -0.00876 -1.08224 D28 -3.12372 0.00002 -0.00248 0.00261 0.00013 -3.12359 D29 -1.03758 0.00002 -0.00229 0.00246 0.00016 -1.03742 D30 1.06782 -0.00000 -0.00257 0.00218 -0.00039 1.06743 D31 1.03324 0.00006 -0.00355 0.00362 0.00007 1.03332 D32 3.11938 0.00005 -0.00336 0.00347 0.00011 3.11949 D33 -1.05840 0.00003 -0.00364 0.00320 -0.00044 -1.05885 D34 -1.09456 -0.00004 -0.00345 0.00246 -0.00099 -1.09555 D35 0.99158 -0.00005 -0.00326 0.00230 -0.00096 0.99062 D36 3.09698 -0.00007 -0.00354 0.00203 -0.00151 3.09547 D37 3.05981 0.00004 -0.00172 -0.00130 -0.00302 3.05679 D38 -1.18698 -0.00016 -0.00048 -0.00404 -0.00452 -1.19150 D39 0.95874 -0.00001 -0.00030 -0.00237 -0.00266 0.95607 D40 -3.09070 0.00005 -0.00060 0.00172 0.00112 -3.08959 D41 -1.02230 0.00004 -0.00046 0.00144 0.00098 -1.02132 D42 1.10508 0.00007 -0.00061 0.00206 0.00145 1.10654 D43 1.05164 -0.00006 -0.00026 -0.00083 -0.00109 1.05055 D44 3.12004 -0.00007 -0.00012 -0.00111 -0.00122 3.11882 D45 -1.03576 -0.00004 -0.00027 -0.00049 -0.00075 -1.03651 D46 -0.97563 0.00001 -0.00047 0.00021 -0.00027 -0.97589 D47 1.09278 0.00000 -0.00034 -0.00007 -0.00040 1.09238 D48 -3.06302 0.00003 -0.00048 0.00055 0.00007 -3.06295 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.025267 0.001800 NO RMS Displacement 0.007246 0.001200 NO Predicted change in Energy=-5.980373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034600 -0.023760 0.017314 2 6 0 0.004618 0.022554 1.545701 3 6 0 1.405889 0.040083 2.181269 4 6 0 1.247775 0.037138 3.718476 5 6 0 2.540208 -0.080419 4.529502 6 1 0 2.313703 -0.126081 5.596938 7 1 0 3.090660 -0.993509 4.285649 8 1 0 3.207658 0.770489 4.377182 9 1 0 0.719719 0.950840 4.011001 10 1 0 0.591690 -0.799695 3.975041 11 6 0 2.235061 1.235774 1.700211 12 1 0 3.233744 1.227762 2.143832 13 1 0 2.355168 1.209812 0.617233 14 1 0 1.758724 2.180985 1.973587 15 8 0 2.030226 -1.186719 1.750588 16 1 0 2.943207 -1.194919 2.057694 17 1 0 -0.542619 0.899483 1.906055 18 1 0 -0.516509 -0.854319 1.941565 19 1 0 -1.063750 -0.141786 -0.329918 20 1 0 0.355515 0.891151 -0.434131 21 1 0 0.548664 -0.864177 -0.360709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529592 0.000000 3 C 2.600344 1.538769 0.000000 4 C 3.917499 2.503318 1.545320 0.000000 5 C 5.195450 3.917000 2.610632 1.530349 0.000000 6 H 6.054520 4.665456 3.538154 2.165978 1.092158 7 H 5.378323 4.250100 2.887072 2.186354 1.093707 8 H 5.491040 4.340064 2.932900 2.193819 1.092124 9 H 4.179519 2.729613 2.155974 1.095109 2.155579 10 H 4.081412 2.631053 2.141440 1.093874 2.149769 11 C 3.093530 2.543747 1.532521 2.546538 3.135341 12 H 4.095176 3.498220 2.180147 2.800208 2.807802 13 H 2.755466 2.792260 2.171545 3.495597 4.123686 14 H 3.450205 2.814035 2.179699 2.811012 3.501052 15 O 2.936022 2.367997 1.442334 2.445944 3.034196 16 H 3.795010 3.221751 1.975816 2.674071 2.741232 17 H 2.162823 1.094682 2.147322 2.689613 4.164914 18 H 2.150537 1.094161 2.133782 2.657970 4.079198 19 H 1.092542 2.164801 3.526790 4.665260 6.050309 20 H 1.092270 2.190280 2.944133 4.332391 5.509491 21 H 1.090596 2.171791 2.830931 4.235667 5.338042 6 7 8 9 10 6 H 0.000000 7 H 1.753731 0.000000 8 H 1.758067 1.770241 0.000000 9 H 2.493138 3.078520 2.521201 0.000000 10 H 2.459600 2.525646 3.077415 1.755579 0.000000 11 C 4.128597 3.519409 2.885933 2.777984 3.466793 12 H 3.821427 3.088996 2.279831 3.143776 3.800573 13 H 5.155947 4.341987 3.880330 3.776165 4.292185 14 H 4.331192 4.146938 3.141047 2.596891 3.775214 15 O 3.999965 2.754702 3.480805 3.375804 2.677194 16 H 3.750325 2.241895 3.051686 3.655624 3.059747 17 H 4.778386 4.737785 4.493071 2.454981 2.907674 18 H 4.679977 4.304157 4.737262 3.011548 2.316487 19 H 6.821661 6.268015 6.421367 4.818523 4.658970 20 H 6.422076 5.771420 5.594463 4.460427 4.728164 21 H 6.257292 5.297840 5.673622 4.736601 4.336443 11 12 13 14 15 11 C 0.000000 12 H 1.092810 0.000000 13 H 1.089928 1.761456 0.000000 14 H 1.093185 1.764455 1.771615 0.000000 15 O 2.431660 2.726320 2.670851 3.385982 0.000000 16 H 2.556860 2.441560 2.864167 3.578659 0.963284 17 H 2.805524 3.798055 3.186618 2.634954 3.316013 18 H 3.463795 4.294226 3.776377 3.793518 2.575427 19 H 4.111113 5.144274 3.796434 4.320620 3.872090 20 H 2.864764 3.878583 2.281561 3.070794 3.448942 21 H 3.391330 4.225943 2.919118 4.023207 2.599353 16 17 18 19 20 16 H 0.000000 17 H 4.069459 0.000000 18 H 3.478380 1.754356 0.000000 19 H 4.781787 2.520990 2.442706 0.000000 20 H 4.154158 2.506628 3.074252 1.758446 0.000000 21 H 3.419342 3.072396 2.536762 1.767110 1.767448 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.597873 -0.149277 0.001720 2 6 0 1.253748 -0.758721 -0.400225 3 6 0 0.004885 0.046176 0.000144 4 6 0 -1.249174 -0.741506 -0.441340 5 6 0 -2.597552 -0.160262 -0.010065 6 1 0 -3.410750 -0.817301 -0.326003 7 1 0 -2.671183 -0.069561 1.077384 8 1 0 -2.787851 0.822232 -0.447361 9 1 0 -1.228891 -0.835854 -1.532189 10 1 0 -1.154751 -1.753710 -0.037499 11 6 0 0.023147 1.459198 -0.592862 12 1 0 -0.859055 2.027106 -0.287195 13 1 0 0.901971 2.007411 -0.253635 14 1 0 0.034644 1.427729 -1.685534 15 8 0 0.052703 0.124516 1.439555 16 1 0 -0.668450 0.685881 1.744061 17 1 0 1.224339 -0.914648 -1.483346 18 1 0 1.159693 -1.747121 0.059566 19 1 0 3.410181 -0.842362 -0.229446 20 1 0 2.805831 0.781143 -0.531314 21 1 0 2.625088 0.059276 1.071843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481832 1.5999548 1.5707835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7267211058 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001946 0.000361 0.000412 Ang= -0.23 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403088095 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0047 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 0.000046606 0.000200025 -0.000055438 2 6 0.000014542 0.000015387 -0.000151545 3 6 -0.000057024 -0.000104581 0.000306923 4 6 -0.000046577 0.000000486 -0.000172982 5 6 0.000044769 -0.000004017 -0.000042299 6 1 -0.000008685 0.000024810 0.000006554 7 1 -0.000049380 0.000013915 -0.000007836 8 1 0.000023238 0.000020751 -0.000006313 9 1 0.000001104 -0.000009513 0.000020951 10 1 0.000005174 -0.000006811 0.000045269 11 6 0.000089200 0.000048771 -0.000036110 12 1 0.000005206 0.000001238 0.000025162 13 1 0.000001885 -0.000016526 0.000024251 14 1 -0.000016786 -0.000015503 0.000017811 15 8 -0.000032730 -0.000014185 0.000004328 16 1 0.000023936 0.000025364 -0.000050865 17 1 -0.000032688 0.000016210 0.000013585 18 1 0.000073839 -0.000000080 0.000020336 19 1 -0.000001002 -0.000062256 0.000021586 20 1 -0.000028737 -0.000058667 0.000055342 21 1 -0.000055889 -0.000074816 -0.000038710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306923 RMS 0.000065274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176698 RMS 0.000041001 Search for a local minimum. Step number 6 out of a maximum of 115 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 2 3 4 5 6 DE= -5.27D-06 DEPred=-5.98D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.1707D+00 1.1454D-01 Trust test= 8.80D-01 RLast= 3.82D-02 DXMaxT set to 6.96D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00157 0.00277 0.00334 0.00352 0.00419 Eigenvalues --- 0.01085 0.03319 0.03356 0.04622 0.04726 Eigenvalues --- 0.04773 0.05272 0.05338 0.05479 0.05520 Eigenvalues --- 0.05568 0.05576 0.06554 0.07258 0.08857 Eigenvalues --- 0.08863 0.12585 0.12620 0.15100 0.15811 Eigenvalues --- 0.15987 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16068 0.16249 0.16503 0.17224 Eigenvalues --- 0.22557 0.23868 0.28468 0.29212 0.29431 Eigenvalues --- 0.30370 0.31082 0.34206 0.34257 0.34348 Eigenvalues --- 0.34355 0.34456 0.34513 0.34540 0.34565 Eigenvalues --- 0.34583 0.34660 0.34684 0.35058 0.35158 Eigenvalues --- 0.39420 0.54789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.79800036D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92534 0.12180 -0.06333 0.01620 Iteration 1 RMS(Cart)= 0.00176281 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89051 0.00002 -0.00005 0.00022 0.00017 2.89068 R2 2.06461 0.00000 -0.00000 -0.00001 -0.00001 2.06459 R3 2.06409 -0.00008 0.00005 -0.00032 -0.00028 2.06381 R4 2.06093 0.00004 -0.00004 0.00018 0.00014 2.06107 R5 2.90785 0.00004 0.00005 0.00008 0.00013 2.90799 R6 2.06865 0.00003 0.00001 0.00009 0.00009 2.06874 R7 2.06767 -0.00003 0.00001 -0.00010 -0.00009 2.06758 R8 2.92023 -0.00015 -0.00006 -0.00037 -0.00043 2.91980 R9 2.89604 0.00005 -0.00004 0.00036 0.00032 2.89637 R10 2.72562 0.00000 0.00003 -0.00003 0.00000 2.72562 R11 2.89194 -0.00002 -0.00004 0.00002 -0.00002 2.89192 R12 2.06946 -0.00000 -0.00000 0.00002 0.00002 2.06948 R13 2.06712 0.00001 0.00002 -0.00000 0.00001 2.06714 R14 2.06388 0.00001 -0.00001 0.00003 0.00002 2.06390 R15 2.06681 -0.00003 -0.00001 -0.00008 -0.00010 2.06671 R16 2.06382 0.00003 0.00003 -0.00000 0.00003 2.06385 R17 2.06511 0.00002 0.00004 -0.00006 -0.00002 2.06509 R18 2.05967 -0.00002 -0.00000 -0.00008 -0.00008 2.05958 R19 2.06582 -0.00000 -0.00000 0.00000 0.00000 2.06582 R20 1.82034 0.00001 0.00000 -0.00000 -0.00000 1.82034 A1 1.92303 -0.00005 0.00003 -0.00050 -0.00047 1.92256 A2 1.95893 -0.00002 0.00007 -0.00003 0.00004 1.95897 A3 1.93475 0.00005 -0.00016 0.00051 0.00035 1.93509 A4 1.87085 0.00004 -0.00007 0.00041 0.00034 1.87119 A5 1.88638 -0.00005 0.00016 -0.00101 -0.00085 1.88553 A6 1.88725 0.00002 -0.00003 0.00059 0.00056 1.88782 A7 2.02240 0.00018 -0.00019 0.00116 0.00097 2.02337 A8 1.91810 -0.00006 -0.00004 0.00001 -0.00003 1.91807 A9 1.90184 -0.00001 0.00001 0.00002 0.00004 1.90188 A10 1.88614 -0.00004 0.00005 -0.00013 -0.00008 1.88606 A11 1.86859 -0.00011 0.00018 -0.00111 -0.00092 1.86767 A12 1.85960 0.00003 -0.00001 -0.00006 -0.00007 1.85952 A13 1.89407 0.00003 -0.00019 0.00040 0.00021 1.89428 A14 1.95189 0.00004 0.00015 -0.00015 -0.00000 1.95189 A15 1.83503 -0.00004 0.00027 -0.00059 -0.00032 1.83470 A16 1.94883 -0.00008 -0.00021 -0.00003 -0.00024 1.94859 A17 1.91740 0.00006 -0.00008 0.00066 0.00058 1.91798 A18 1.91313 -0.00001 0.00009 -0.00029 -0.00021 1.91293 A19 2.02741 -0.00013 -0.00014 -0.00019 -0.00033 2.02708 A20 1.88963 0.00004 -0.00010 0.00027 0.00017 1.88980 A21 1.87145 0.00008 0.00008 0.00048 0.00056 1.87201 A22 1.90685 0.00002 -0.00004 -0.00014 -0.00018 1.90667 A23 1.90019 0.00002 0.00018 -0.00029 -0.00012 1.90007 A24 1.86129 -0.00002 0.00003 -0.00011 -0.00008 1.86121 A25 1.92413 -0.00001 -0.00001 -0.00002 -0.00004 1.92409 A26 1.95090 -0.00005 -0.00002 -0.00026 -0.00029 1.95061 A27 1.96316 0.00002 -0.00001 0.00017 0.00016 1.96332 A28 1.86229 0.00003 0.00003 0.00008 0.00011 1.86240 A29 1.87092 -0.00000 0.00001 -0.00009 -0.00008 1.87084 A30 1.88786 0.00002 0.00001 0.00014 0.00015 1.88801 A31 1.94046 -0.00001 -0.00001 0.00012 0.00010 1.94057 A32 1.93150 -0.00000 0.00001 -0.00004 -0.00003 1.93147 A33 1.93944 -0.00004 0.00002 -0.00030 -0.00028 1.93916 A34 1.87809 0.00001 0.00001 0.00006 0.00007 1.87816 A35 1.87866 0.00001 -0.00003 0.00001 -0.00002 1.87865 A36 1.89346 0.00003 -0.00000 0.00017 0.00016 1.89362 A37 1.89896 0.00000 0.00005 -0.00009 -0.00003 1.89893 D1 3.03536 -0.00004 -0.00077 -0.00003 -0.00080 3.03456 D2 -1.10402 -0.00001 -0.00086 0.00066 -0.00021 -1.10423 D3 0.92760 -0.00001 -0.00089 0.00060 -0.00029 0.92731 D4 -1.16437 -0.00003 -0.00079 0.00013 -0.00066 -1.16503 D5 0.97943 0.00000 -0.00089 0.00082 -0.00007 0.97936 D6 3.01105 -0.00000 -0.00091 0.00076 -0.00015 3.01090 D7 0.94804 0.00002 -0.00089 0.00122 0.00034 0.94838 D8 3.09184 0.00005 -0.00098 0.00191 0.00093 3.09277 D9 -1.15972 0.00005 -0.00101 0.00186 0.00085 -1.15887 D10 -3.10763 -0.00005 -0.00173 -0.00008 -0.00181 -3.10944 D11 1.01809 0.00001 -0.00143 -0.00022 -0.00165 1.01644 D12 -1.05683 0.00002 -0.00177 0.00057 -0.00120 -1.05803 D13 1.01502 -0.00006 -0.00159 -0.00081 -0.00240 1.01262 D14 -1.14244 -0.00001 -0.00129 -0.00095 -0.00224 -1.14468 D15 3.06582 0.00000 -0.00164 -0.00016 -0.00179 3.06403 D16 -0.98207 -0.00003 -0.00170 -0.00012 -0.00182 -0.98388 D17 -3.13953 0.00003 -0.00139 -0.00026 -0.00166 -3.14118 D18 1.06873 0.00004 -0.00174 0.00053 -0.00121 1.06752 D19 3.04419 0.00001 0.00165 -0.00007 0.00158 3.04577 D20 -1.08696 -0.00002 0.00142 -0.00017 0.00125 -1.08571 D21 0.91523 0.00002 0.00145 0.00007 0.00152 0.91676 D22 -1.07970 0.00003 0.00156 -0.00000 0.00156 -1.07814 D23 1.07233 0.00000 0.00133 -0.00011 0.00123 1.07356 D24 3.07453 0.00004 0.00136 0.00014 0.00150 3.07603 D25 1.04671 0.00001 0.00147 0.00007 0.00154 1.04825 D26 -3.08444 -0.00002 0.00125 -0.00004 0.00120 -3.08323 D27 -1.08224 0.00001 0.00127 0.00021 0.00148 -1.08076 D28 -3.12359 0.00000 -0.00063 -0.00073 -0.00136 -3.12495 D29 -1.03742 0.00001 -0.00062 -0.00061 -0.00123 -1.03865 D30 1.06743 0.00001 -0.00060 -0.00062 -0.00123 1.06620 D31 1.03332 -0.00001 -0.00034 -0.00111 -0.00145 1.03186 D32 3.11949 -0.00001 -0.00033 -0.00099 -0.00132 3.11817 D33 -1.05885 0.00000 -0.00032 -0.00100 -0.00132 -1.06017 D34 -1.09555 -0.00002 -0.00016 -0.00173 -0.00189 -1.09744 D35 0.99062 -0.00002 -0.00014 -0.00161 -0.00175 0.98887 D36 3.09547 -0.00001 -0.00013 -0.00162 -0.00175 3.09372 D37 3.05679 -0.00004 0.00028 -0.00394 -0.00366 3.05313 D38 -1.19150 0.00000 0.00017 -0.00348 -0.00331 -1.19481 D39 0.95607 -0.00007 -0.00009 -0.00327 -0.00337 0.95271 D40 -3.08959 -0.00002 -0.00049 -0.00186 -0.00235 -3.09193 D41 -1.02132 -0.00003 -0.00048 -0.00194 -0.00242 -1.02374 D42 1.10654 -0.00003 -0.00049 -0.00184 -0.00232 1.10421 D43 1.05055 -0.00000 -0.00023 -0.00196 -0.00219 1.04836 D44 3.11882 -0.00000 -0.00022 -0.00204 -0.00226 3.11656 D45 -1.03651 -0.00000 -0.00022 -0.00194 -0.00216 -1.03868 D46 -0.97589 0.00000 -0.00035 -0.00159 -0.00193 -0.97782 D47 1.09238 0.00000 -0.00033 -0.00167 -0.00201 1.09037 D48 -3.06295 0.00000 -0.00034 -0.00157 -0.00191 -3.06486 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007435 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-8.989882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035076 -0.022278 0.016883 2 6 0 0.004922 0.021980 1.545402 3 6 0 1.405962 0.039075 2.181660 4 6 0 1.247462 0.036655 3.718599 5 6 0 2.540068 -0.079087 4.529593 6 1 0 2.313771 -0.122147 5.597194 7 1 0 3.090074 -0.992897 4.287669 8 1 0 3.207689 0.771332 4.375186 9 1 0 0.718604 0.950018 4.010775 10 1 0 0.592249 -0.800625 3.975960 11 6 0 2.235899 1.234520 1.700763 12 1 0 3.233918 1.227051 2.145859 13 1 0 2.357527 1.207651 0.618020 14 1 0 1.758935 2.179795 1.972824 15 8 0 2.029883 -1.187849 1.750716 16 1 0 2.943720 -1.195065 2.055289 17 1 0 -0.542915 0.897988 1.907232 18 1 0 -0.515276 -0.855792 1.940366 19 1 0 -1.064443 -0.140938 -0.329467 20 1 0 0.353882 0.893475 -0.433496 21 1 0 0.547896 -0.862179 -0.362946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529683 0.000000 3 C 2.601271 1.538840 0.000000 4 C 3.918045 2.503379 1.545093 0.000000 5 C 5.196070 3.916960 2.610163 1.530339 0.000000 6 H 6.055322 4.665680 3.537793 2.165952 1.092170 7 H 5.380360 4.250666 2.887295 2.186101 1.093656 8 H 5.490004 4.339000 2.931549 2.193934 1.092141 9 H 4.179062 2.729223 2.155908 1.095120 2.155449 10 H 4.083338 2.632345 2.141667 1.093881 2.149681 11 C 3.093916 2.543943 1.532692 2.546282 3.133746 12 H 4.096300 3.498450 2.180364 2.799386 2.805283 13 H 2.756563 2.792956 2.171639 3.495292 4.121822 14 H 3.448666 2.813435 2.179652 2.811118 3.499970 15 O 2.937480 2.367764 1.442336 2.446254 3.035094 16 H 3.795228 3.221446 1.975796 2.676009 2.744179 17 H 2.162917 1.094732 2.147362 2.688567 4.163681 18 H 2.150611 1.094114 2.133111 2.658161 4.079521 19 H 1.092537 2.164537 3.527189 4.665114 6.050355 20 H 1.092123 2.190277 2.945490 4.332727 5.509768 21 H 1.090670 2.172176 2.832588 4.237488 5.340311 6 7 8 9 10 6 H 0.000000 7 H 1.753770 0.000000 8 H 1.758038 1.770310 0.000000 9 H 2.492152 3.078223 2.521958 0.000000 10 H 2.460157 2.524532 3.077492 1.755542 0.000000 11 C 4.126595 3.518961 2.882960 2.778359 3.466976 12 H 3.818208 3.088075 2.275580 3.143479 3.799888 13 H 5.153876 4.341124 3.876783 3.776669 4.292451 14 H 4.329300 4.146856 3.139108 2.597669 3.775793 15 O 4.001463 2.756472 3.480440 3.376062 2.677395 16 H 3.754074 2.246288 3.052592 3.657382 3.061695 17 H 4.776730 4.737144 4.491533 2.453371 2.907493 18 H 4.681253 4.304320 4.736702 3.011644 2.318037 19 H 6.821876 6.269274 6.420055 4.817379 4.660098 20 H 6.421983 5.773608 5.593081 4.459569 4.729703 21 H 6.260130 5.301695 5.673866 4.737365 4.339569 11 12 13 14 15 11 C 0.000000 12 H 1.092798 0.000000 13 H 1.089884 1.761456 0.000000 14 H 1.093186 1.764437 1.771685 0.000000 15 O 2.431627 2.727192 2.669976 3.385819 0.000000 16 H 2.555305 2.441119 2.860491 3.577736 0.963283 17 H 2.806722 3.798643 3.189125 2.635496 3.315796 18 H 3.463492 4.293822 3.776161 3.793135 2.573726 19 H 4.111687 5.145341 3.798197 4.319468 3.872731 20 H 2.865896 3.880586 2.284510 3.069066 3.451329 21 H 3.391813 4.227729 2.919119 4.021945 2.601906 16 17 18 19 20 16 H 0.000000 17 H 4.069326 0.000000 18 H 3.477494 1.754311 0.000000 19 H 4.781592 2.520750 2.442283 0.000000 20 H 4.154914 2.506646 3.074182 1.758544 0.000000 21 H 3.420328 3.072745 2.536852 1.766620 1.767750 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598553 -0.148390 0.000204 2 6 0 1.253917 -0.759132 -0.398391 3 6 0 0.004533 0.045705 0.000740 4 6 0 -1.249068 -0.742831 -0.439722 5 6 0 -2.597493 -0.159908 -0.010900 6 1 0 -3.410879 -0.816275 -0.327792 7 1 0 -2.672482 -0.068733 1.076366 8 1 0 -2.786206 0.822566 -0.448970 9 1 0 -1.228187 -0.839808 -1.530340 10 1 0 -1.155641 -1.754173 -0.033477 11 6 0 0.022084 1.458034 -0.594377 12 1 0 -0.861081 2.025533 -0.290778 13 1 0 0.899918 2.007580 -0.254889 14 1 0 0.034928 1.424677 -1.686979 15 8 0 0.052921 0.126434 1.440002 16 1 0 -0.666471 0.690514 1.743653 17 1 0 1.223422 -0.918590 -1.481017 18 1 0 1.160304 -1.746019 0.064617 19 1 0 3.410238 -0.842675 -0.229516 20 1 0 2.806036 0.780120 -0.536035 21 1 0 2.627574 0.062938 1.069811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482854 1.5996877 1.5705626 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7154722635 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000814 -0.000054 -0.000074 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089133 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0047 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 0.000026291 0.000041212 0.000050886 2 6 -0.000001454 0.000015258 -0.000049646 3 6 -0.000032041 0.000030076 0.000018223 4 6 -0.000006863 0.000001934 -0.000077738 5 6 0.000030084 -0.000027536 0.000008325 6 1 -0.000005075 0.000013122 0.000003090 7 1 -0.000013620 0.000003737 -0.000016763 8 1 0.000003377 0.000005017 -0.000001605 9 1 0.000000670 -0.000006939 -0.000011553 10 1 -0.000006371 -0.000008818 0.000010269 11 6 0.000010405 0.000010227 0.000008255 12 1 0.000005654 -0.000004052 0.000013105 13 1 -0.000016868 -0.000009811 -0.000010286 14 1 0.000000006 -0.000003193 0.000005304 15 8 -0.000000247 -0.000023723 0.000083820 16 1 0.000029285 0.000006086 -0.000038766 17 1 -0.000019673 -0.000003190 -0.000015602 18 1 0.000006312 -0.000019949 0.000003603 19 1 -0.000018152 -0.000004763 0.000011034 20 1 0.000014564 -0.000005838 0.000003127 21 1 -0.000006281 -0.000008855 0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083820 RMS 0.000022489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085541 RMS 0.000015873 Search for a local minimum. Step number 7 out of a maximum of 115 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 2 3 4 5 6 7 DE= -1.04D-06 DEPred=-8.99D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 1.1707D+00 3.7249D-02 Trust test= 1.15D+00 RLast= 1.24D-02 DXMaxT set to 6.96D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00147 0.00280 0.00334 0.00366 0.00406 Eigenvalues --- 0.00832 0.03327 0.03375 0.04640 0.04766 Eigenvalues --- 0.04783 0.05286 0.05333 0.05490 0.05511 Eigenvalues --- 0.05545 0.05583 0.06571 0.07504 0.08848 Eigenvalues --- 0.09142 0.12395 0.12617 0.14853 0.15785 Eigenvalues --- 0.15973 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16139 0.16233 0.16715 0.17412 Eigenvalues --- 0.23601 0.23976 0.28034 0.29223 0.29553 Eigenvalues --- 0.30063 0.32639 0.34227 0.34286 0.34346 Eigenvalues --- 0.34390 0.34456 0.34509 0.34546 0.34563 Eigenvalues --- 0.34593 0.34660 0.34755 0.35000 0.36495 Eigenvalues --- 0.39479 0.54813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.02259048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56766 -0.28545 -0.30092 -0.00748 0.02619 Iteration 1 RMS(Cart)= 0.00137044 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89068 -0.00007 0.00038 -0.00050 -0.00012 2.89056 R2 2.06459 0.00001 -0.00004 0.00006 0.00003 2.06462 R3 2.06381 -0.00000 -0.00035 0.00024 -0.00011 2.06371 R4 2.06107 0.00000 0.00012 -0.00006 0.00005 2.06112 R5 2.90799 -0.00000 0.00033 -0.00027 0.00006 2.90805 R6 2.06874 0.00000 0.00008 -0.00004 0.00004 2.06878 R7 2.06758 0.00001 -0.00006 0.00007 0.00001 2.06758 R8 2.91980 -0.00009 -0.00033 -0.00009 -0.00042 2.91939 R9 2.89637 -0.00001 0.00073 -0.00060 0.00013 2.89650 R10 2.72562 0.00001 0.00004 -0.00001 0.00004 2.72565 R11 2.89192 0.00001 0.00008 -0.00005 0.00003 2.89196 R12 2.06948 -0.00001 0.00007 -0.00008 -0.00001 2.06946 R13 2.06714 0.00001 -0.00002 0.00006 0.00004 2.06718 R14 2.06390 0.00000 0.00001 0.00000 0.00002 2.06392 R15 2.06671 -0.00001 -0.00006 0.00001 -0.00005 2.06666 R16 2.06385 0.00001 -0.00007 0.00009 0.00001 2.06386 R17 2.06509 0.00001 -0.00012 0.00012 0.00001 2.06510 R18 2.05958 0.00001 -0.00019 0.00016 -0.00002 2.05956 R19 2.06582 -0.00000 0.00002 -0.00002 -0.00000 2.06582 R20 1.82034 0.00002 -0.00002 0.00004 0.00002 1.82036 A1 1.92256 -0.00002 -0.00040 0.00014 -0.00026 1.92230 A2 1.95897 0.00000 0.00005 0.00000 0.00005 1.95903 A3 1.93509 -0.00000 0.00043 -0.00036 0.00007 1.93516 A4 1.87119 0.00002 0.00022 -0.00000 0.00022 1.87140 A5 1.88553 0.00001 -0.00090 0.00059 -0.00031 1.88522 A6 1.88782 0.00000 0.00057 -0.00034 0.00024 1.88805 A7 2.02337 -0.00002 0.00136 -0.00110 0.00026 2.02363 A8 1.91807 -0.00001 -0.00001 -0.00011 -0.00012 1.91795 A9 1.90188 0.00001 -0.00014 0.00017 0.00004 1.90192 A10 1.88606 0.00003 -0.00029 0.00043 0.00014 1.88620 A11 1.86767 0.00000 -0.00083 0.00048 -0.00035 1.86732 A12 1.85952 -0.00000 -0.00024 0.00025 0.00001 1.85953 A13 1.89428 0.00001 -0.00033 0.00040 0.00006 1.89434 A14 1.95189 -0.00001 0.00025 -0.00015 0.00009 1.95198 A15 1.83470 0.00001 -0.00051 0.00052 0.00001 1.83472 A16 1.94859 0.00000 0.00019 -0.00024 -0.00005 1.94854 A17 1.91798 -0.00002 0.00039 -0.00047 -0.00009 1.91789 A18 1.91293 0.00001 -0.00002 -0.00002 -0.00003 1.91289 A19 2.02708 -0.00004 0.00013 -0.00035 -0.00022 2.02687 A20 1.88980 0.00000 0.00037 -0.00031 0.00005 1.88986 A21 1.87201 0.00002 0.00005 0.00015 0.00020 1.87220 A22 1.90667 0.00002 0.00008 0.00005 0.00013 1.90680 A23 1.90007 0.00000 -0.00047 0.00034 -0.00013 1.89994 A24 1.86121 -0.00001 -0.00020 0.00018 -0.00002 1.86119 A25 1.92409 -0.00000 -0.00005 0.00004 -0.00000 1.92409 A26 1.95061 -0.00003 -0.00013 -0.00011 -0.00024 1.95037 A27 1.96332 0.00000 0.00019 -0.00014 0.00006 1.96337 A28 1.86240 0.00002 -0.00000 0.00017 0.00017 1.86257 A29 1.87084 -0.00000 -0.00015 0.00010 -0.00005 1.87079 A30 1.88801 0.00001 0.00013 -0.00006 0.00008 1.88809 A31 1.94057 -0.00001 0.00042 -0.00036 0.00006 1.94062 A32 1.93147 -0.00002 -0.00001 -0.00012 -0.00013 1.93134 A33 1.93916 -0.00000 -0.00020 0.00009 -0.00011 1.93905 A34 1.87816 0.00002 -0.00019 0.00031 0.00012 1.87828 A35 1.87865 0.00000 -0.00008 0.00007 -0.00001 1.87864 A36 1.89362 0.00001 0.00005 0.00002 0.00008 1.89370 A37 1.89893 0.00003 -0.00008 0.00022 0.00014 1.89907 D1 3.03456 -0.00000 -0.00019 0.00041 0.00022 3.03479 D2 -1.10423 0.00000 0.00043 0.00007 0.00050 -1.10373 D3 0.92731 0.00000 0.00006 0.00041 0.00047 0.92778 D4 -1.16503 0.00000 -0.00015 0.00050 0.00035 -1.16468 D5 0.97936 0.00001 0.00047 0.00016 0.00063 0.97999 D6 3.01090 0.00001 0.00010 0.00050 0.00060 3.01150 D7 0.94838 0.00000 0.00092 -0.00018 0.00074 0.94912 D8 3.09277 0.00001 0.00154 -0.00052 0.00102 3.09379 D9 -1.15887 0.00001 0.00117 -0.00019 0.00098 -1.15789 D10 -3.10944 -0.00000 -0.00152 -0.00022 -0.00175 -3.11119 D11 1.01644 -0.00001 -0.00169 -0.00010 -0.00179 1.01465 D12 -1.05803 -0.00002 -0.00150 -0.00031 -0.00181 -1.05984 D13 1.01262 0.00001 -0.00226 0.00037 -0.00188 1.01074 D14 -1.14468 0.00001 -0.00243 0.00050 -0.00193 -1.14661 D15 3.06403 -0.00000 -0.00223 0.00029 -0.00194 3.06208 D16 -0.98388 -0.00000 -0.00143 -0.00036 -0.00179 -0.98567 D17 -3.14118 -0.00001 -0.00160 -0.00023 -0.00183 3.14017 D18 1.06752 -0.00001 -0.00140 -0.00044 -0.00185 1.06568 D19 3.04577 -0.00000 -0.00203 0.00032 -0.00171 3.04406 D20 -1.08571 0.00000 -0.00152 -0.00012 -0.00164 -1.08736 D21 0.91676 0.00001 -0.00155 0.00001 -0.00154 0.91522 D22 -1.07814 -0.00001 -0.00182 0.00024 -0.00158 -1.07972 D23 1.07356 -0.00000 -0.00132 -0.00019 -0.00151 1.07205 D24 3.07603 0.00000 -0.00134 -0.00007 -0.00141 3.07462 D25 1.04825 -0.00001 -0.00145 -0.00027 -0.00171 1.04654 D26 -3.08323 -0.00001 -0.00094 -0.00071 -0.00165 -3.08488 D27 -1.08076 -0.00001 -0.00097 -0.00058 -0.00155 -1.08231 D28 -3.12495 -0.00000 0.00012 -0.00020 -0.00008 -3.12503 D29 -1.03865 0.00000 0.00015 -0.00012 0.00003 -1.03862 D30 1.06620 -0.00000 0.00008 -0.00011 -0.00004 1.06617 D31 1.03186 -0.00001 0.00024 -0.00043 -0.00020 1.03167 D32 3.11817 -0.00001 0.00027 -0.00036 -0.00009 3.11808 D33 -1.06017 -0.00001 0.00020 -0.00035 -0.00015 -1.06032 D34 -1.09744 0.00001 -0.00037 0.00034 -0.00003 -1.09747 D35 0.98887 0.00002 -0.00034 0.00042 0.00008 0.98894 D36 3.09372 0.00001 -0.00041 0.00043 0.00002 3.09373 D37 3.05313 -0.00003 -0.00250 -0.00082 -0.00331 3.04982 D38 -1.19481 -0.00002 -0.00297 -0.00030 -0.00327 -1.19808 D39 0.95271 -0.00003 -0.00249 -0.00092 -0.00341 0.94929 D40 -3.09193 -0.00001 -0.00073 -0.00028 -0.00100 -3.09294 D41 -1.02374 -0.00000 -0.00084 -0.00010 -0.00094 -1.02468 D42 1.10421 -0.00001 -0.00063 -0.00035 -0.00098 1.10324 D43 1.04836 0.00000 -0.00138 0.00036 -0.00103 1.04734 D44 3.11656 0.00001 -0.00150 0.00053 -0.00096 3.11559 D45 -1.03868 0.00000 -0.00128 0.00028 -0.00100 -1.03967 D46 -0.97782 -0.00000 -0.00093 -0.00007 -0.00100 -0.97882 D47 1.09037 0.00000 -0.00105 0.00011 -0.00094 1.08943 D48 -3.06486 -0.00000 -0.00083 -0.00014 -0.00097 -3.06583 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004114 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-2.918041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034998 -0.021729 0.016939 2 6 0 0.005070 0.021088 1.545433 3 6 0 1.406003 0.039035 2.181984 4 6 0 1.247307 0.037518 3.718683 5 6 0 2.539831 -0.079649 4.529636 6 1 0 2.313613 -0.120917 5.597334 7 1 0 3.087897 -0.994825 4.288583 8 1 0 3.209078 0.769296 4.374103 9 1 0 0.719609 0.951681 4.010427 10 1 0 0.591054 -0.798816 3.976554 11 6 0 2.235819 1.234430 1.700527 12 1 0 3.233714 1.227577 2.145921 13 1 0 2.357635 1.206806 0.617838 14 1 0 1.758453 2.179702 1.971890 15 8 0 2.030409 -1.188002 1.752004 16 1 0 2.945074 -1.193508 2.054157 17 1 0 -0.543929 0.896068 1.908045 18 1 0 -0.513960 -0.857727 1.939625 19 1 0 -1.064398 -0.140900 -0.329186 20 1 0 0.353269 0.894654 -0.432616 21 1 0 0.548203 -0.861096 -0.363800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529619 0.000000 3 C 2.601461 1.538874 0.000000 4 C 3.918001 2.503286 1.544872 0.000000 5 C 5.195916 3.916712 2.609813 1.530357 0.000000 6 H 6.055297 4.665558 3.537507 2.165973 1.092179 7 H 5.380180 4.249796 2.887108 2.185930 1.093631 8 H 5.489502 4.338992 2.930826 2.193996 1.092149 9 H 4.179103 2.729975 2.155751 1.095113 2.155558 10 H 4.083425 2.631724 2.141640 1.093902 2.149613 11 C 3.093383 2.544109 1.532763 2.546116 3.134180 12 H 4.096073 3.498620 2.180472 2.799220 2.805782 13 H 2.755916 2.793013 2.171599 3.495039 4.121933 14 H 3.447405 2.813509 2.179637 2.810962 3.501041 15 O 2.938801 2.367819 1.442354 2.446012 3.033677 16 H 3.795280 3.221438 1.975915 2.677402 2.744613 17 H 2.162786 1.094750 2.147506 2.687759 4.163454 18 H 2.150586 1.094119 2.132881 2.658679 4.079119 19 H 1.092552 2.164302 3.527214 4.664876 6.049990 20 H 1.092067 2.190214 2.945584 4.332121 5.509471 21 H 1.090698 2.172191 2.833209 4.238269 5.340690 6 7 8 9 10 6 H 0.000000 7 H 1.753870 0.000000 8 H 1.758019 1.770344 0.000000 9 H 2.491904 3.078156 2.522495 0.000000 10 H 2.460423 2.523887 3.077510 1.755538 0.000000 11 C 4.126514 3.520461 2.882983 2.777494 3.466935 12 H 3.818019 3.090523 2.274956 3.142168 3.800150 13 H 5.153655 4.342215 3.876325 3.775960 4.292354 14 H 4.329537 4.148748 3.140730 2.596702 3.775324 15 O 4.000679 2.754965 3.477884 3.375931 2.678027 16 H 3.755435 2.247784 3.050319 3.658076 3.064768 17 H 4.776050 4.736307 4.492502 2.453494 2.905091 18 H 4.681548 4.302299 4.736549 3.013946 2.318104 19 H 6.821657 6.268536 6.419656 4.817537 4.659697 20 H 6.421419 5.773910 5.592486 4.458485 4.729183 21 H 6.260963 5.302132 5.673285 4.738080 4.341013 11 12 13 14 15 11 C 0.000000 12 H 1.092803 0.000000 13 H 1.089871 1.761529 0.000000 14 H 1.093185 1.764433 1.771723 0.000000 15 O 2.431671 2.727295 2.669928 3.385815 0.000000 16 H 2.554013 2.439956 2.858252 3.576784 0.963296 17 H 2.807944 3.799615 3.190653 2.636808 3.315858 18 H 3.463463 4.293730 3.775642 3.793531 2.572566 19 H 4.111290 5.145159 3.797825 4.318407 3.873708 20 H 2.865265 3.880290 2.284376 3.067171 3.452944 21 H 3.391272 4.227674 2.917855 4.020772 2.603926 16 17 18 19 20 16 H 0.000000 17 H 4.069498 0.000000 18 H 3.477180 1.754335 0.000000 19 H 4.781650 2.520197 2.442198 0.000000 20 H 4.154746 2.506723 3.074159 1.758651 0.000000 21 H 3.420819 3.072728 2.536527 1.766455 1.767878 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598638 -0.148300 0.000165 2 6 0 1.253966 -0.759670 -0.397098 3 6 0 0.004416 0.045637 0.000693 4 6 0 -1.248885 -0.742549 -0.440477 5 6 0 -2.597253 -0.160053 -0.010832 6 1 0 -3.410763 -0.815582 -0.329170 7 1 0 -2.672194 -0.070986 1.076587 8 1 0 -2.785654 0.823311 -0.447053 9 1 0 -1.228051 -0.838470 -1.531182 10 1 0 -1.155535 -1.754320 -0.035230 11 6 0 0.022743 1.457872 -0.594806 12 1 0 -0.860596 2.025642 -0.292206 13 1 0 0.900436 2.007214 -0.254663 14 1 0 0.036546 1.424108 -1.687382 15 8 0 0.051526 0.126785 1.439992 16 1 0 -0.666145 0.693546 1.742762 17 1 0 1.223500 -0.921239 -1.479432 18 1 0 1.160261 -1.745646 0.067838 19 1 0 3.410100 -0.843118 -0.228803 20 1 0 2.805930 0.779406 -0.537422 21 1 0 2.628208 0.064239 1.069546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481643 1.5997939 1.5706391 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7198309639 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000163 0.000108 0.000038 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089471 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0046 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 -0.000006522 -0.000041452 0.000054629 2 6 0.000013311 0.000011044 -0.000006549 3 6 0.000010490 0.000057456 -0.000071031 4 6 0.000000411 -0.000007352 0.000016665 5 6 0.000011852 -0.000020795 0.000022456 6 1 0.000000299 0.000007616 -0.000002096 7 1 -0.000009770 0.000004932 -0.000009762 8 1 0.000000757 0.000007749 -0.000001455 9 1 0.000000260 -0.000002318 -0.000005846 10 1 -0.000002076 -0.000002234 0.000004711 11 6 -0.000034037 -0.000016781 0.000019496 12 1 0.000002618 -0.000007175 0.000012221 13 1 -0.000005334 0.000002411 -0.000016148 14 1 0.000004919 -0.000000861 -0.000004389 15 8 -0.000005037 -0.000032934 0.000043413 16 1 0.000005958 0.000012313 -0.000031661 17 1 -0.000001638 -0.000008210 -0.000007706 18 1 -0.000009938 -0.000011262 -0.000002428 19 1 -0.000010814 0.000019264 -0.000003762 20 1 0.000019544 0.000012714 -0.000019372 21 1 0.000014746 0.000015874 0.000008615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071031 RMS 0.000019616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055367 RMS 0.000011978 Search for a local minimum. Step number 8 out of a maximum of 115 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 2 3 4 5 6 7 8 DE= -3.39D-07 DEPred=-2.92D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.00D-02 DXMaxT set to 6.96D-01 ITU= 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00245 0.00334 0.00367 0.00394 Eigenvalues --- 0.00610 0.03323 0.03389 0.04651 0.04764 Eigenvalues --- 0.04784 0.05288 0.05466 0.05490 0.05515 Eigenvalues --- 0.05566 0.05857 0.06628 0.07602 0.08841 Eigenvalues --- 0.09294 0.12528 0.12729 0.15270 0.15775 Eigenvalues --- 0.15934 0.15999 0.16000 0.16000 0.16011 Eigenvalues --- 0.16097 0.16224 0.16388 0.16573 0.17546 Eigenvalues --- 0.23506 0.24452 0.28787 0.29260 0.29685 Eigenvalues --- 0.30878 0.32780 0.34230 0.34273 0.34351 Eigenvalues --- 0.34424 0.34457 0.34509 0.34546 0.34570 Eigenvalues --- 0.34614 0.34669 0.34813 0.35021 0.37035 Eigenvalues --- 0.39586 0.54888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.88853963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55685 -0.28841 -0.24455 -0.03878 0.01777 RFO-DIIS coefs: -0.00289 Iteration 1 RMS(Cart)= 0.00088389 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89056 -0.00004 -0.00000 -0.00012 -0.00012 2.89044 R2 2.06462 0.00001 0.00001 0.00002 0.00003 2.06465 R3 2.06371 0.00003 -0.00015 0.00014 -0.00001 2.06369 R4 2.06112 -0.00001 0.00008 -0.00006 0.00002 2.06114 R5 2.90805 -0.00003 0.00006 -0.00009 -0.00003 2.90802 R6 2.06878 -0.00001 0.00004 -0.00004 0.00000 2.06878 R7 2.06758 0.00001 -0.00002 0.00005 0.00002 2.06761 R8 2.91939 0.00002 -0.00034 0.00022 -0.00012 2.91927 R9 2.89650 -0.00004 0.00018 -0.00019 -0.00000 2.89650 R10 2.72565 0.00001 0.00001 0.00004 0.00005 2.72571 R11 2.89196 0.00001 0.00003 0.00001 0.00004 2.89199 R12 2.06946 -0.00000 -0.00000 -0.00001 -0.00001 2.06946 R13 2.06718 0.00000 0.00002 0.00001 0.00003 2.06720 R14 2.06392 -0.00000 0.00002 -0.00002 0.00000 2.06392 R15 2.06666 -0.00001 -0.00005 -0.00000 -0.00005 2.06661 R16 2.06386 0.00001 0.00000 0.00002 0.00002 2.06389 R17 2.06510 0.00001 -0.00001 0.00003 0.00002 2.06511 R18 2.05956 0.00002 -0.00004 0.00005 0.00001 2.05957 R19 2.06582 -0.00000 0.00000 -0.00001 -0.00001 2.06581 R20 1.82036 -0.00000 0.00001 -0.00001 -0.00000 1.82036 A1 1.92230 0.00000 -0.00029 0.00024 -0.00006 1.92224 A2 1.95903 0.00001 0.00003 0.00000 0.00003 1.95906 A3 1.93516 -0.00001 0.00018 -0.00019 -0.00000 1.93516 A4 1.87140 -0.00001 0.00023 -0.00016 0.00007 1.87147 A5 1.88522 0.00002 -0.00045 0.00040 -0.00005 1.88517 A6 1.88805 -0.00001 0.00029 -0.00028 0.00001 1.88807 A7 2.02363 -0.00006 0.00049 -0.00048 0.00001 2.02364 A8 1.91795 0.00001 -0.00007 0.00003 -0.00004 1.91791 A9 1.90192 0.00001 0.00002 0.00000 0.00002 1.90194 A10 1.88620 0.00002 0.00004 0.00007 0.00010 1.88630 A11 1.86732 0.00002 -0.00050 0.00039 -0.00012 1.86720 A12 1.85953 -0.00001 -0.00002 0.00004 0.00002 1.85955 A13 1.89434 0.00001 0.00013 -0.00004 0.00009 1.89443 A14 1.95198 -0.00001 0.00002 -0.00001 0.00001 1.95199 A15 1.83472 -0.00000 -0.00016 0.00007 -0.00009 1.83463 A16 1.94854 0.00000 -0.00003 0.00001 -0.00002 1.94852 A17 1.91789 -0.00001 0.00014 -0.00016 -0.00003 1.91786 A18 1.91289 0.00001 -0.00010 0.00013 0.00003 1.91292 A19 2.02687 0.00000 -0.00016 0.00007 -0.00009 2.02678 A20 1.88986 -0.00001 0.00011 -0.00010 0.00001 1.88987 A21 1.87220 0.00000 0.00023 -0.00007 0.00016 1.87236 A22 1.90680 0.00000 0.00004 0.00003 0.00007 1.90687 A23 1.89994 -0.00000 -0.00016 0.00006 -0.00011 1.89983 A24 1.86119 0.00000 -0.00005 0.00001 -0.00003 1.86116 A25 1.92409 0.00000 -0.00001 0.00004 0.00003 1.92412 A26 1.95037 -0.00002 -0.00020 -0.00002 -0.00022 1.95016 A27 1.96337 -0.00000 0.00008 -0.00007 0.00001 1.96338 A28 1.86257 0.00001 0.00011 0.00005 0.00017 1.86274 A29 1.87079 -0.00000 -0.00005 0.00000 -0.00005 1.87074 A30 1.88809 0.00001 0.00008 0.00000 0.00008 1.88817 A31 1.94062 -0.00002 0.00007 -0.00011 -0.00005 1.94058 A32 1.93134 0.00000 -0.00008 0.00005 -0.00003 1.93131 A33 1.93905 0.00001 -0.00014 0.00012 -0.00003 1.93903 A34 1.87828 0.00001 0.00008 0.00003 0.00011 1.87839 A35 1.87864 0.00000 -0.00000 -0.00001 -0.00002 1.87862 A36 1.89370 -0.00000 0.00009 -0.00007 0.00002 1.89371 A37 1.89907 0.00001 0.00005 0.00002 0.00007 1.89914 D1 3.03479 0.00001 0.00027 0.00029 0.00056 3.03535 D2 -1.10373 0.00000 0.00063 0.00005 0.00068 -1.10305 D3 0.92778 0.00001 0.00058 0.00011 0.00069 0.92847 D4 -1.16468 0.00001 0.00039 0.00024 0.00063 -1.16405 D5 0.97999 0.00001 0.00075 0.00000 0.00075 0.98074 D6 3.01150 0.00001 0.00070 0.00006 0.00076 3.01226 D7 0.94912 -0.00000 0.00091 -0.00024 0.00067 0.94979 D8 3.09379 -0.00001 0.00127 -0.00049 0.00078 3.09458 D9 -1.15789 -0.00001 0.00122 -0.00042 0.00080 -1.15709 D10 -3.11119 0.00000 -0.00099 0.00004 -0.00095 -3.11213 D11 1.01465 -0.00000 -0.00105 0.00006 -0.00099 1.01366 D12 -1.05984 -0.00000 -0.00085 -0.00013 -0.00098 -1.06082 D13 1.01074 0.00001 -0.00128 0.00029 -0.00099 1.00975 D14 -1.14661 0.00001 -0.00134 0.00031 -0.00103 -1.14764 D15 3.06208 0.00000 -0.00114 0.00012 -0.00102 3.06106 D16 -0.98567 -0.00000 -0.00102 0.00002 -0.00100 -0.98667 D17 3.14017 -0.00001 -0.00109 0.00005 -0.00105 3.13913 D18 1.06568 -0.00001 -0.00089 -0.00015 -0.00104 1.06464 D19 3.04406 0.00000 -0.00100 0.00011 -0.00089 3.04318 D20 -1.08736 0.00000 -0.00097 0.00012 -0.00086 -1.08821 D21 0.91522 0.00000 -0.00085 0.00004 -0.00081 0.91441 D22 -1.07972 -0.00001 -0.00090 0.00007 -0.00082 -1.08054 D23 1.07205 -0.00000 -0.00088 0.00008 -0.00079 1.07126 D24 3.07462 -0.00000 -0.00076 0.00001 -0.00075 3.07387 D25 1.04654 -0.00000 -0.00095 0.00013 -0.00082 1.04572 D26 -3.08488 0.00000 -0.00093 0.00014 -0.00079 -3.08567 D27 -1.08231 0.00000 -0.00081 0.00007 -0.00074 -1.08305 D28 -3.12503 0.00000 -0.00017 -0.00002 -0.00019 -3.12523 D29 -1.03862 0.00000 -0.00008 -0.00002 -0.00011 -1.03872 D30 1.06617 0.00000 -0.00011 -0.00001 -0.00012 1.06605 D31 1.03167 -0.00001 -0.00033 0.00003 -0.00030 1.03136 D32 3.11808 -0.00000 -0.00024 0.00003 -0.00022 3.11786 D33 -1.06032 -0.00000 -0.00027 0.00004 -0.00023 -1.06055 D34 -1.09747 -0.00000 -0.00041 0.00014 -0.00028 -1.09775 D35 0.98894 0.00000 -0.00033 0.00014 -0.00019 0.98875 D36 3.09373 0.00000 -0.00036 0.00015 -0.00021 3.09352 D37 3.04982 -0.00003 -0.00289 -0.00062 -0.00351 3.04631 D38 -1.19808 -0.00002 -0.00276 -0.00070 -0.00346 -1.20154 D39 0.94929 -0.00002 -0.00277 -0.00071 -0.00348 0.94581 D40 -3.09294 -0.00000 -0.00102 0.00027 -0.00076 -3.09369 D41 -1.02468 0.00000 -0.00102 0.00034 -0.00067 -1.02535 D42 1.10324 -0.00000 -0.00100 0.00029 -0.00072 1.10252 D43 1.04734 -0.00000 -0.00108 0.00033 -0.00076 1.04658 D44 3.11559 0.00000 -0.00107 0.00040 -0.00067 3.11492 D45 -1.03967 0.00000 -0.00106 0.00034 -0.00072 -1.04039 D46 -0.97882 -0.00000 -0.00096 0.00026 -0.00069 -0.97952 D47 1.08943 0.00000 -0.00095 0.00034 -0.00061 1.08883 D48 -3.06583 0.00000 -0.00094 0.00028 -0.00066 -3.06649 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003723 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-1.387164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034812 -0.021474 0.017068 2 6 0 0.005087 0.020578 1.545522 3 6 0 1.405929 0.038974 2.182225 4 6 0 1.247199 0.037968 3.718860 5 6 0 2.539707 -0.079929 4.529769 6 1 0 2.313602 -0.119994 5.597537 7 1 0 3.086578 -0.995927 4.289250 8 1 0 3.209884 0.768151 4.373433 9 1 0 0.720126 0.952565 4.010358 10 1 0 0.590406 -0.797844 3.977109 11 6 0 2.235644 1.234293 1.700411 12 1 0 3.233414 1.227809 2.146110 13 1 0 2.357670 1.206180 0.617752 14 1 0 1.758037 2.179586 1.971251 15 8 0 2.030472 -1.188189 1.752713 16 1 0 2.946024 -1.192169 2.052187 17 1 0 -0.544537 0.895016 1.908498 18 1 0 -0.513381 -0.858797 1.939240 19 1 0 -1.064210 -0.140464 -0.329176 20 1 0 0.353570 0.895083 -0.432016 21 1 0 0.548344 -0.860728 -0.364020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529553 0.000000 3 C 2.601402 1.538859 0.000000 4 C 3.917952 2.503306 1.544811 0.000000 5 C 5.195771 3.916648 2.609704 1.530376 0.000000 6 H 6.055278 4.665600 3.537442 2.166009 1.092180 7 H 5.379979 4.249343 2.887067 2.185772 1.093604 8 H 5.489032 4.338970 2.930417 2.194029 1.092161 9 H 4.179121 2.730439 2.155700 1.095109 2.155621 10 H 4.083574 2.631545 2.141717 1.093916 2.149561 11 C 3.092824 2.544106 1.532762 2.546046 3.134470 12 H 4.095709 3.498601 2.180444 2.798984 2.805929 13 H 2.755345 2.793037 2.171580 3.494959 4.122025 14 H 3.446419 2.813431 2.179613 2.810982 3.501775 15 O 2.939233 2.367748 1.442381 2.445958 3.033084 16 H 3.794420 3.221269 1.975985 2.679001 2.746013 17 H 2.162703 1.094751 2.147569 2.687426 4.163429 18 H 2.150555 1.094132 2.132789 2.659112 4.079072 19 H 1.092568 2.164215 3.527169 4.664873 6.049895 20 H 1.092060 2.190172 2.945274 4.331626 5.509006 21 H 1.090708 2.172137 2.833422 4.238627 5.340819 6 7 8 9 10 6 H 0.000000 7 H 1.753957 0.000000 8 H 1.757997 1.770384 0.000000 9 H 2.491723 3.078067 2.522841 0.000000 10 H 2.460624 2.523399 3.077512 1.755524 0.000000 11 C 4.126471 3.521372 2.882964 2.777052 3.466950 12 H 3.817719 3.091862 2.274380 3.141305 3.800174 13 H 5.153537 4.342866 3.875987 3.775665 4.292391 14 H 4.329743 4.149943 3.141733 2.596304 3.775172 15 O 4.000484 2.754332 3.476557 3.375913 2.678450 16 H 3.757529 2.250049 3.049698 3.659090 3.067532 17 H 4.775794 4.735889 4.493070 2.453671 2.903966 18 H 4.681965 4.301286 4.736555 3.015311 2.318398 19 H 6.821727 6.268231 6.419345 4.817689 4.659828 20 H 6.420873 5.773699 5.591688 4.457842 4.728898 21 H 6.261388 5.302248 5.672786 4.738430 4.341788 11 12 13 14 15 11 C 0.000000 12 H 1.092811 0.000000 13 H 1.089877 1.761612 0.000000 14 H 1.093180 1.764425 1.771734 0.000000 15 O 2.431718 2.727431 2.669869 3.385837 0.000000 16 H 2.552667 2.438793 2.855844 3.575836 0.963294 17 H 2.808526 3.800017 3.191498 2.637405 3.315824 18 H 3.463409 4.293623 3.775367 3.793697 2.571864 19 H 4.110744 5.144783 3.797287 4.317369 3.874152 20 H 2.864351 3.879554 2.283683 3.065643 3.453269 21 H 3.390866 4.227570 2.917130 4.019995 2.604707 16 17 18 19 20 16 H 0.000000 17 H 4.069522 0.000000 18 H 3.477267 1.754359 0.000000 19 H 4.781104 2.519815 2.442361 0.000000 20 H 4.153156 2.506911 3.074176 1.758703 0.000000 21 H 3.420056 3.072680 2.536192 1.766444 1.767890 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598538 -0.148240 0.000117 2 6 0 1.253929 -0.760116 -0.396329 3 6 0 0.004363 0.045542 0.000640 4 6 0 -1.248921 -0.742455 -0.440702 5 6 0 -2.597209 -0.160003 -0.010679 6 1 0 -3.410874 -0.814954 -0.329810 7 1 0 -2.672051 -0.072037 1.076809 8 1 0 -2.785283 0.823856 -0.445956 9 1 0 -1.228159 -0.838018 -1.531436 10 1 0 -1.155729 -1.754404 -0.035824 11 6 0 0.023198 1.457582 -0.595302 12 1 0 -0.860295 2.025502 -0.293403 13 1 0 0.900797 2.006892 -0.254844 14 1 0 0.037603 1.423437 -1.687854 15 8 0 0.050964 0.127098 1.439960 16 1 0 -0.664763 0.696611 1.742162 17 1 0 1.223468 -0.923004 -1.478466 18 1 0 1.160243 -1.745530 0.069832 19 1 0 3.410045 -0.843086 -0.228683 20 1 0 2.805469 0.779200 -0.538053 21 1 0 2.628424 0.064889 1.069382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481998 1.5998716 1.5707125 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7237966557 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000175 0.000035 0.000040 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089639 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0046 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 -0.000022473 -0.000065680 0.000029663 2 6 0.000004993 0.000008498 0.000021250 3 6 0.000017989 0.000050642 -0.000097400 4 6 0.000007631 -0.000010019 0.000056432 5 6 -0.000000485 -0.000010602 0.000014222 6 1 0.000000295 0.000002018 -0.000003477 7 1 -0.000001494 0.000003187 -0.000005646 8 1 -0.000001286 0.000004281 -0.000000379 9 1 -0.000001425 0.000002724 -0.000004629 10 1 0.000000485 0.000001805 -0.000007261 11 6 -0.000036012 -0.000029621 0.000023148 12 1 0.000002370 -0.000002639 0.000005379 13 1 0.000002171 0.000008461 -0.000009678 14 1 0.000005550 -0.000000063 -0.000006194 15 8 0.000003596 -0.000026234 0.000031800 16 1 0.000000284 0.000009344 -0.000019635 17 1 0.000003766 -0.000007091 -0.000000874 18 1 -0.000014757 -0.000001001 -0.000004724 19 1 -0.000000265 0.000023894 -0.000007665 20 1 0.000011898 0.000016096 -0.000022996 21 1 0.000017169 0.000021998 0.000008664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097400 RMS 0.000021946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048762 RMS 0.000010303 Search for a local minimum. Step number 9 out of a maximum of 115 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 2 3 4 5 6 7 8 9 DE= -1.68D-07 DEPred=-1.39D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 7.80D-03 DXMaxT set to 6.96D-01 ITU= 0 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00226 0.00336 0.00361 0.00398 Eigenvalues --- 0.00513 0.03323 0.03388 0.04651 0.04750 Eigenvalues --- 0.04784 0.05287 0.05431 0.05491 0.05515 Eigenvalues --- 0.05568 0.05807 0.06702 0.07804 0.08879 Eigenvalues --- 0.09468 0.12602 0.12866 0.15421 0.15778 Eigenvalues --- 0.15906 0.16000 0.16000 0.16007 0.16023 Eigenvalues --- 0.16107 0.16224 0.16291 0.16997 0.17582 Eigenvalues --- 0.23045 0.24037 0.29015 0.29266 0.29913 Eigenvalues --- 0.31114 0.32401 0.34244 0.34295 0.34361 Eigenvalues --- 0.34405 0.34456 0.34535 0.34549 0.34571 Eigenvalues --- 0.34647 0.34712 0.34884 0.35078 0.35580 Eigenvalues --- 0.39530 0.54935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.54907192D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.25266 -1.67867 0.42601 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060742 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89044 -0.00001 -0.00010 0.00005 -0.00006 2.89038 R2 2.06465 -0.00000 0.00003 -0.00002 0.00000 2.06466 R3 2.06369 0.00003 0.00003 0.00004 0.00007 2.06376 R4 2.06114 -0.00001 0.00000 -0.00002 -0.00002 2.06112 R5 2.90802 -0.00001 -0.00006 0.00004 -0.00002 2.90800 R6 2.06878 -0.00001 -0.00001 -0.00000 -0.00001 2.06877 R7 2.06761 0.00001 0.00003 -0.00001 0.00002 2.06763 R8 2.91927 0.00005 0.00003 0.00007 0.00011 2.91938 R9 2.89650 -0.00004 -0.00006 -0.00009 -0.00015 2.89635 R10 2.72571 0.00001 0.00005 0.00002 0.00007 2.72577 R11 2.89199 -0.00000 0.00003 -0.00003 0.00000 2.89199 R12 2.06946 0.00000 -0.00001 0.00001 0.00001 2.06946 R13 2.06720 -0.00000 0.00002 -0.00002 -0.00000 2.06720 R14 2.06392 -0.00000 -0.00001 -0.00000 -0.00001 2.06391 R15 2.06661 -0.00000 -0.00004 0.00000 -0.00004 2.06657 R16 2.06389 0.00000 0.00002 -0.00000 0.00002 2.06391 R17 2.06511 0.00000 0.00002 0.00001 0.00002 2.06514 R18 2.05957 0.00001 0.00002 0.00001 0.00003 2.05960 R19 2.06581 -0.00000 -0.00001 -0.00001 -0.00002 2.06579 R20 1.82036 -0.00001 -0.00001 0.00000 -0.00001 1.82035 A1 1.92224 0.00001 0.00004 0.00007 0.00011 1.92235 A2 1.95906 0.00001 0.00002 0.00001 0.00002 1.95908 A3 1.93516 -0.00001 -0.00004 -0.00002 -0.00006 1.93510 A4 1.87147 -0.00002 -0.00001 -0.00010 -0.00010 1.87137 A5 1.88517 0.00001 0.00007 0.00010 0.00017 1.88534 A6 1.88807 -0.00001 -0.00008 -0.00007 -0.00015 1.88792 A7 2.02364 -0.00004 -0.00010 -0.00003 -0.00013 2.02352 A8 1.91791 0.00002 0.00001 0.00004 0.00004 1.91795 A9 1.90194 0.00000 0.00001 -0.00002 -0.00001 1.90194 A10 1.88630 0.00001 0.00007 -0.00001 0.00006 1.88636 A11 1.86720 0.00002 0.00000 0.00006 0.00006 1.86727 A12 1.85955 -0.00001 0.00002 -0.00004 -0.00002 1.85953 A13 1.89443 0.00000 0.00009 -0.00004 0.00005 1.89448 A14 1.95199 -0.00000 -0.00002 0.00005 0.00002 1.95202 A15 1.83463 0.00000 -0.00012 0.00018 0.00006 1.83469 A16 1.94852 0.00000 -0.00001 -0.00004 -0.00004 1.94848 A17 1.91786 -0.00001 0.00000 -0.00014 -0.00014 1.91772 A18 1.91292 0.00001 0.00005 -0.00000 0.00005 1.91298 A19 2.02678 0.00001 -0.00002 -0.00001 -0.00003 2.02675 A20 1.88987 -0.00001 -0.00001 0.00002 0.00000 1.88987 A21 1.87236 -0.00001 0.00011 -0.00015 -0.00004 1.87232 A22 1.90687 -0.00000 0.00003 0.00007 0.00009 1.90697 A23 1.89983 0.00000 -0.00008 0.00004 -0.00003 1.89980 A24 1.86116 0.00000 -0.00003 0.00004 0.00000 1.86116 A25 1.92412 0.00000 0.00003 -0.00002 0.00002 1.92413 A26 1.95016 -0.00000 -0.00017 0.00000 -0.00017 1.94999 A27 1.96338 -0.00000 -0.00001 -0.00000 -0.00002 1.96337 A28 1.86274 0.00000 0.00013 0.00003 0.00016 1.86290 A29 1.87074 0.00000 -0.00004 0.00001 -0.00003 1.87070 A30 1.88817 0.00000 0.00007 -0.00001 0.00006 1.88823 A31 1.94058 -0.00001 -0.00008 0.00002 -0.00007 1.94051 A32 1.93131 0.00001 0.00001 0.00007 0.00009 1.93140 A33 1.93903 0.00001 0.00001 -0.00001 0.00000 1.93903 A34 1.87839 -0.00000 0.00009 -0.00002 0.00007 1.87846 A35 1.87862 -0.00000 -0.00002 -0.00002 -0.00004 1.87858 A36 1.89371 -0.00001 -0.00001 -0.00004 -0.00005 1.89366 A37 1.89914 -0.00000 0.00003 0.00002 0.00005 1.89919 D1 3.03535 0.00001 0.00061 -0.00012 0.00049 3.03584 D2 -1.10305 0.00001 0.00063 -0.00013 0.00051 -1.10254 D3 0.92847 0.00001 0.00067 -0.00017 0.00050 0.92897 D4 -1.16405 0.00001 0.00064 -0.00019 0.00046 -1.16359 D5 0.98074 0.00000 0.00067 -0.00019 0.00047 0.98121 D6 3.01226 0.00000 0.00070 -0.00024 0.00046 3.01272 D7 0.94979 -0.00001 0.00052 -0.00028 0.00024 0.95003 D8 3.09458 -0.00001 0.00054 -0.00029 0.00026 3.09483 D9 -1.15709 -0.00001 0.00058 -0.00033 0.00025 -1.15684 D10 -3.11213 0.00001 -0.00044 0.00030 -0.00014 -3.11228 D11 1.01366 0.00000 -0.00048 0.00034 -0.00014 1.01352 D12 -1.06082 -0.00000 -0.00046 0.00021 -0.00025 -1.06108 D13 1.00975 0.00001 -0.00044 0.00028 -0.00016 1.00959 D14 -1.14764 0.00001 -0.00047 0.00032 -0.00015 -1.14779 D15 3.06106 -0.00000 -0.00045 0.00019 -0.00027 3.06079 D16 -0.98667 0.00000 -0.00049 0.00030 -0.00019 -0.98686 D17 3.13913 -0.00000 -0.00053 0.00035 -0.00018 3.13894 D18 1.06464 -0.00001 -0.00051 0.00021 -0.00030 1.06434 D19 3.04318 0.00000 -0.00038 -0.00003 -0.00042 3.04276 D20 -1.08821 0.00000 -0.00037 0.00006 -0.00031 -1.08852 D21 0.91441 -0.00000 -0.00036 0.00003 -0.00033 0.91408 D22 -1.08054 -0.00000 -0.00036 -0.00002 -0.00038 -1.08093 D23 1.07126 0.00000 -0.00035 0.00007 -0.00027 1.07098 D24 3.07387 -0.00000 -0.00033 0.00004 -0.00029 3.07358 D25 1.04572 -0.00000 -0.00029 -0.00015 -0.00044 1.04528 D26 -3.08567 0.00000 -0.00028 -0.00005 -0.00033 -3.08600 D27 -1.08305 -0.00000 -0.00027 -0.00008 -0.00035 -1.08340 D28 -3.12523 -0.00000 -0.00021 -0.00008 -0.00029 -3.12551 D29 -1.03872 -0.00000 -0.00014 -0.00004 -0.00019 -1.03891 D30 1.06605 -0.00000 -0.00014 -0.00005 -0.00019 1.06585 D31 1.03136 -0.00000 -0.00030 -0.00004 -0.00033 1.03103 D32 3.11786 -0.00000 -0.00023 0.00000 -0.00023 3.11763 D33 -1.06055 -0.00000 -0.00023 -0.00001 -0.00024 -1.06079 D34 -1.09775 0.00000 -0.00033 0.00017 -0.00016 -1.09791 D35 0.98875 0.00000 -0.00027 0.00021 -0.00006 0.98869 D36 3.09352 0.00000 -0.00026 0.00019 -0.00007 3.09346 D37 3.04631 -0.00001 -0.00298 -0.00058 -0.00356 3.04275 D38 -1.20154 -0.00001 -0.00294 -0.00060 -0.00354 -1.20508 D39 0.94581 -0.00001 -0.00291 -0.00074 -0.00366 0.94215 D40 -3.09369 0.00000 -0.00052 0.00051 -0.00001 -3.09371 D41 -1.02535 0.00000 -0.00044 0.00053 0.00009 -1.02526 D42 1.10252 0.00000 -0.00048 0.00052 0.00003 1.10255 D43 1.04658 0.00000 -0.00051 0.00044 -0.00007 1.04651 D44 3.11492 0.00000 -0.00043 0.00046 0.00003 3.11496 D45 -1.04039 0.00000 -0.00047 0.00045 -0.00003 -1.04042 D46 -0.97952 -0.00000 -0.00044 0.00034 -0.00011 -0.97963 D47 1.08883 0.00000 -0.00036 0.00036 -0.00000 1.08882 D48 -3.06649 -0.00000 -0.00041 0.00034 -0.00007 -3.06656 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004260 0.001800 NO RMS Displacement 0.000607 0.001200 YES Predicted change in Energy=-7.399254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034693 -0.021618 0.017213 2 6 0 0.004988 0.020478 1.545643 3 6 0 1.405811 0.038979 2.182359 4 6 0 1.247123 0.038218 3.719054 5 6 0 2.539630 -0.080120 4.529904 6 1 0 2.313588 -0.119959 5.597689 7 1 0 3.086016 -0.996353 4.289274 8 1 0 3.210129 0.767697 4.373443 9 1 0 0.720336 0.953015 4.010457 10 1 0 0.590068 -0.797361 3.977387 11 6 0 2.235514 1.234157 1.700418 12 1 0 3.233167 1.227823 2.146412 13 1 0 2.357782 1.205863 0.617774 14 1 0 1.757819 2.179486 1.970933 15 8 0 2.030398 -1.188330 1.753209 16 1 0 2.946845 -1.190828 2.049933 17 1 0 -0.544746 0.894861 1.908561 18 1 0 -0.513476 -0.858935 1.939308 19 1 0 -1.064051 -0.140186 -0.329303 20 1 0 0.354122 0.894793 -0.431887 21 1 0 0.548382 -0.860993 -0.363700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529524 0.000000 3 C 2.601265 1.538848 0.000000 4 C 3.917941 2.503384 1.544868 0.000000 5 C 5.195665 3.916675 2.609731 1.530377 0.000000 6 H 6.055230 4.665666 3.537485 2.166019 1.092176 7 H 5.379538 4.249022 2.886882 2.185638 1.093583 8 H 5.488954 4.339091 2.930433 2.194027 1.092173 9 H 4.179231 2.730688 2.155755 1.095113 2.155695 10 H 4.083513 2.631456 2.141735 1.093915 2.149535 11 C 3.092569 2.544055 1.532685 2.545992 3.134613 12 H 4.095546 3.498535 2.180338 2.798702 2.805840 13 H 2.755234 2.793155 2.171587 3.494981 4.122084 14 H 3.446009 2.813291 2.179537 2.811008 3.502196 15 O 2.939303 2.367823 1.442417 2.445912 3.032735 16 H 3.793227 3.221194 1.976044 2.680593 2.747682 17 H 2.162703 1.094743 2.147597 2.687474 4.163579 18 H 2.150531 1.094141 2.132835 2.659340 4.079116 19 H 1.092570 2.164274 3.527147 4.665035 6.049960 20 H 1.092097 2.190192 2.944953 4.331453 5.508744 21 H 1.090699 2.172063 2.833294 4.238597 5.340617 6 7 8 9 10 6 H 0.000000 7 H 1.754042 0.000000 8 H 1.757980 1.770412 0.000000 9 H 2.491793 3.078021 2.522928 0.000000 10 H 2.460645 2.523217 3.077496 1.755528 0.000000 11 C 4.126554 3.521463 2.883144 2.776883 3.466863 12 H 3.817519 3.092001 2.274184 3.140780 3.799975 13 H 5.153572 4.342809 3.876020 3.775640 4.292402 14 H 4.330091 4.150273 3.142357 2.596201 3.775065 15 O 4.000205 2.753690 3.476123 3.375913 2.678502 16 H 3.759568 2.252074 3.050219 3.660199 3.069901 17 H 4.775939 4.735706 4.493428 2.453931 2.903697 18 H 4.682107 4.300879 4.736683 3.015810 2.318483 19 H 6.821884 6.267960 6.419399 4.817950 4.659997 20 H 6.420671 5.773130 5.591433 4.457793 4.728715 21 H 6.261250 5.301705 5.672570 4.738507 4.341754 11 12 13 14 15 11 C 0.000000 12 H 1.092824 0.000000 13 H 1.089894 1.761680 0.000000 14 H 1.093169 1.764400 1.771705 0.000000 15 O 2.431728 2.727464 2.669935 3.385837 0.000000 16 H 2.551217 2.437450 2.853454 3.574779 0.963289 17 H 2.808610 3.800008 3.191789 2.637415 3.315899 18 H 3.463386 4.293575 3.775442 3.793650 2.571853 19 H 4.110439 5.144579 3.797070 4.316818 3.874413 20 H 2.863831 3.879102 2.283244 3.065020 3.453107 21 H 3.390672 4.227516 2.917038 4.019673 2.604770 16 17 18 19 20 16 H 0.000000 17 H 4.069557 0.000000 18 H 3.477961 1.754344 0.000000 19 H 4.780366 2.519730 2.442608 0.000000 20 H 4.151079 2.507122 3.074224 1.758669 0.000000 21 H 3.418632 3.072642 2.536020 1.766546 1.767815 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598431 -0.148274 0.000295 2 6 0 1.253921 -0.760474 -0.395870 3 6 0 0.004394 0.045503 0.000535 4 6 0 -1.249001 -0.742591 -0.440513 5 6 0 -2.597209 -0.160011 -0.010411 6 1 0 -3.410951 -0.814976 -0.329304 7 1 0 -2.671688 -0.071817 1.077063 8 1 0 -2.785311 0.823766 -0.445888 9 1 0 -1.228324 -0.838461 -1.531226 10 1 0 -1.155778 -1.754425 -0.035356 11 6 0 0.023384 1.457159 -0.596113 12 1 0 -0.860275 2.025150 -0.294791 13 1 0 0.900876 2.006734 -0.255754 14 1 0 0.038088 1.422442 -1.688632 15 8 0 0.050694 0.127737 1.439862 16 1 0 -0.663048 0.700042 1.741469 17 1 0 1.223533 -0.924102 -1.477889 18 1 0 1.160251 -1.745593 0.070940 19 1 0 3.410129 -0.842939 -0.228389 20 1 0 2.805183 0.779101 -0.538133 21 1 0 2.628238 0.065308 1.069462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482166 1.5999188 1.5707622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7257057417 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 0.000005 0.000019 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089753 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0046 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 -0.000012453 -0.000030144 0.000000724 2 6 0.000003860 -0.000002635 0.000018060 3 6 0.000017519 0.000020529 -0.000050364 4 6 0.000002323 -0.000007991 0.000040689 5 6 -0.000007026 0.000002195 -0.000000737 6 1 0.000000545 -0.000002347 -0.000001430 7 1 0.000003009 0.000001114 0.000000041 8 1 -0.000001514 0.000000356 0.000000447 9 1 -0.000000190 0.000002250 -0.000002199 10 1 -0.000000034 0.000001699 -0.000007073 11 6 -0.000013774 -0.000015495 0.000008504 12 1 0.000001657 0.000002221 -0.000001803 13 1 0.000004246 0.000007209 -0.000000508 14 1 0.000003168 0.000002844 -0.000003089 15 8 -0.000004224 -0.000012138 0.000012879 16 1 -0.000003987 0.000006172 -0.000006758 17 1 0.000005774 -0.000002286 0.000002864 18 1 -0.000009783 0.000002233 -0.000003456 19 1 0.000003538 0.000009421 -0.000003069 20 1 0.000000851 0.000005510 -0.000007678 21 1 0.000006498 0.000009283 0.000003956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050364 RMS 0.000011329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029997 RMS 0.000005015 Search for a local minimum. Step number 10 out of a maximum of 115 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 2 3 4 5 6 7 8 9 10 DE= -1.13D-07 DEPred=-7.40D-08 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.51D-03 DXMaxT set to 6.96D-01 ITU= 0 0 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00152 0.00229 0.00333 0.00342 0.00385 Eigenvalues --- 0.00422 0.03326 0.03396 0.04657 0.04758 Eigenvalues --- 0.04782 0.05263 0.05323 0.05492 0.05513 Eigenvalues --- 0.05567 0.05574 0.06717 0.07722 0.08886 Eigenvalues --- 0.09143 0.12633 0.12756 0.15239 0.15790 Eigenvalues --- 0.15808 0.15993 0.16000 0.16017 0.16036 Eigenvalues --- 0.16045 0.16134 0.16255 0.17090 0.17639 Eigenvalues --- 0.23191 0.23855 0.28491 0.29322 0.29786 Eigenvalues --- 0.31017 0.33123 0.34250 0.34310 0.34347 Eigenvalues --- 0.34381 0.34461 0.34524 0.34546 0.34572 Eigenvalues --- 0.34631 0.34658 0.34775 0.35113 0.36699 Eigenvalues --- 0.39503 0.54966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.56111873D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.05594 -1.69343 0.63749 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045828 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89038 0.00001 0.00002 -0.00001 0.00001 2.89039 R2 2.06466 -0.00000 -0.00002 -0.00000 -0.00002 2.06464 R3 2.06376 0.00001 0.00008 -0.00004 0.00004 2.06381 R4 2.06112 -0.00001 -0.00003 0.00001 -0.00002 2.06110 R5 2.90800 -0.00000 -0.00000 -0.00003 -0.00003 2.90797 R6 2.06877 -0.00000 -0.00002 0.00000 -0.00002 2.06875 R7 2.06763 0.00000 0.00000 0.00000 0.00001 2.06763 R8 2.91938 0.00003 0.00019 -0.00004 0.00015 2.91952 R9 2.89635 -0.00001 -0.00015 0.00008 -0.00007 2.89629 R10 2.72577 -0.00000 0.00004 -0.00003 0.00001 2.72578 R11 2.89199 -0.00001 -0.00002 -0.00002 -0.00004 2.89195 R12 2.06946 0.00000 0.00001 -0.00001 0.00000 2.06947 R13 2.06720 -0.00000 -0.00002 0.00001 -0.00001 2.06719 R14 2.06391 -0.00000 -0.00001 0.00001 -0.00000 2.06391 R15 2.06657 0.00000 -0.00001 0.00000 -0.00001 2.06656 R16 2.06391 -0.00000 0.00001 -0.00000 0.00000 2.06391 R17 2.06514 0.00000 0.00001 -0.00000 0.00001 2.06515 R18 2.05960 0.00000 0.00003 -0.00001 0.00001 2.05961 R19 2.06579 0.00000 -0.00002 0.00001 -0.00000 2.06579 R20 1.82035 -0.00001 -0.00001 -0.00001 -0.00001 1.82034 A1 1.92235 0.00001 0.00016 -0.00007 0.00009 1.92244 A2 1.95908 0.00000 0.00001 -0.00001 -0.00000 1.95908 A3 1.93510 -0.00000 -0.00006 0.00001 -0.00004 1.93506 A4 1.87137 -0.00001 -0.00015 0.00006 -0.00009 1.87128 A5 1.88534 0.00000 0.00021 -0.00008 0.00013 1.88547 A6 1.88792 -0.00000 -0.00017 0.00008 -0.00008 1.88783 A7 2.02352 -0.00001 -0.00014 0.00006 -0.00008 2.02343 A8 1.91795 0.00001 0.00007 -0.00001 0.00006 1.91801 A9 1.90194 -0.00000 -0.00002 -0.00001 -0.00003 1.90191 A10 1.88636 -0.00000 -0.00000 -0.00005 -0.00005 1.88630 A11 1.86727 0.00001 0.00014 -0.00001 0.00014 1.86740 A12 1.85953 -0.00000 -0.00004 0.00001 -0.00003 1.85950 A13 1.89448 -0.00001 -0.00001 -0.00006 -0.00007 1.89441 A14 1.95202 0.00000 0.00002 0.00003 0.00004 1.95206 A15 1.83469 -0.00000 0.00012 -0.00011 0.00001 1.83470 A16 1.94848 0.00000 -0.00003 0.00006 0.00003 1.94851 A17 1.91772 -0.00000 -0.00013 0.00001 -0.00012 1.91760 A18 1.91298 0.00000 0.00004 0.00006 0.00010 1.91308 A19 2.02675 0.00001 0.00003 -0.00003 0.00000 2.02675 A20 1.88987 -0.00000 -0.00000 -0.00001 -0.00001 1.88986 A21 1.87232 -0.00001 -0.00014 0.00003 -0.00012 1.87221 A22 1.90697 -0.00000 0.00006 -0.00002 0.00003 1.90700 A23 1.89980 0.00000 0.00003 0.00003 0.00006 1.89986 A24 1.86116 0.00000 0.00002 0.00000 0.00003 1.86119 A25 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A26 1.94999 0.00000 -0.00004 0.00002 -0.00002 1.94997 A27 1.96337 -0.00000 -0.00002 0.00001 -0.00002 1.96335 A28 1.86290 -0.00000 0.00006 -0.00003 0.00004 1.86294 A29 1.87070 0.00000 -0.00000 0.00000 -0.00000 1.87070 A30 1.88823 -0.00000 0.00001 -0.00001 0.00000 1.88823 A31 1.94051 0.00000 -0.00004 0.00005 0.00001 1.94052 A32 1.93140 0.00001 0.00011 -0.00000 0.00011 1.93151 A33 1.93903 0.00000 0.00002 0.00000 0.00002 1.93905 A34 1.87846 -0.00001 0.00000 -0.00003 -0.00002 1.87844 A35 1.87858 -0.00000 -0.00003 -0.00002 -0.00005 1.87853 A36 1.89366 -0.00001 -0.00007 -0.00001 -0.00007 1.89359 A37 1.89919 -0.00001 0.00000 -0.00004 -0.00004 1.89915 D1 3.03584 0.00001 0.00016 -0.00011 0.00004 3.03588 D2 -1.10254 0.00000 0.00010 -0.00014 -0.00004 -1.10258 D3 0.92897 0.00000 0.00008 -0.00014 -0.00006 0.92891 D4 -1.16359 0.00000 0.00008 -0.00009 -0.00001 -1.16360 D5 0.98121 -0.00000 0.00002 -0.00012 -0.00009 0.98112 D6 3.01272 -0.00000 0.00000 -0.00011 -0.00011 3.01261 D7 0.95003 -0.00000 -0.00017 0.00002 -0.00015 0.94988 D8 3.09483 -0.00001 -0.00023 -0.00001 -0.00024 3.09460 D9 -1.15684 -0.00001 -0.00025 -0.00000 -0.00025 -1.15709 D10 -3.11228 0.00001 0.00045 -0.00003 0.00042 -3.11186 D11 1.01352 0.00000 0.00048 -0.00008 0.00040 1.01393 D12 -1.06108 -0.00000 0.00036 -0.00010 0.00025 -1.06082 D13 1.00959 0.00000 0.00047 -0.00002 0.00045 1.01004 D14 -1.14779 0.00000 0.00050 -0.00007 0.00043 -1.14736 D15 3.06079 -0.00000 0.00037 -0.00009 0.00028 3.06107 D16 -0.98686 0.00000 0.00044 -0.00001 0.00043 -0.98642 D17 3.13894 0.00000 0.00047 -0.00006 0.00042 3.13936 D18 1.06434 -0.00000 0.00035 -0.00008 0.00027 1.06461 D19 3.04276 -0.00000 0.00012 0.00025 0.00037 3.04313 D20 -1.08852 -0.00000 0.00022 0.00020 0.00041 -1.08811 D21 0.91408 -0.00000 0.00017 0.00021 0.00038 0.91446 D22 -1.08093 0.00000 0.00012 0.00028 0.00040 -1.08052 D23 1.07098 0.00000 0.00021 0.00023 0.00044 1.07142 D24 3.07358 -0.00000 0.00017 0.00024 0.00041 3.07400 D25 1.04528 0.00000 0.00006 0.00041 0.00046 1.04574 D26 -3.08600 0.00000 0.00015 0.00035 0.00050 -3.08550 D27 -1.08340 0.00000 0.00010 0.00037 0.00047 -1.08293 D28 -3.12551 -0.00000 -0.00018 0.00018 -0.00000 -3.12552 D29 -1.03891 -0.00000 -0.00013 0.00018 0.00005 -1.03886 D30 1.06585 -0.00000 -0.00013 0.00017 0.00004 1.06590 D31 1.03103 0.00000 -0.00016 0.00019 0.00003 1.03106 D32 3.11763 0.00000 -0.00011 0.00019 0.00008 3.11771 D33 -1.06079 0.00000 -0.00010 0.00018 0.00008 -1.06071 D34 -1.09791 0.00000 0.00000 0.00010 0.00010 -1.09781 D35 0.98869 0.00000 0.00005 0.00009 0.00015 0.98884 D36 3.09346 0.00000 0.00006 0.00009 0.00015 3.09360 D37 3.04275 -0.00000 -0.00153 -0.00010 -0.00163 3.04112 D38 -1.20508 -0.00001 -0.00154 -0.00022 -0.00176 -1.20684 D39 0.94215 -0.00000 -0.00164 -0.00010 -0.00174 0.94041 D40 -3.09371 0.00000 0.00047 0.00008 0.00055 -3.09316 D41 -1.02526 0.00000 0.00053 0.00005 0.00058 -1.02468 D42 1.10255 0.00000 0.00049 0.00006 0.00056 1.10310 D43 1.04651 0.00000 0.00041 0.00012 0.00053 1.04703 D44 3.11496 0.00000 0.00046 0.00010 0.00056 3.11551 D45 -1.04042 0.00000 0.00043 0.00011 0.00054 -1.03989 D46 -0.97963 -0.00000 0.00033 0.00011 0.00044 -0.97919 D47 1.08882 -0.00000 0.00038 0.00009 0.00047 1.08930 D48 -3.06656 -0.00000 0.00035 0.00010 0.00045 -3.06610 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002361 0.001800 NO RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.838773D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034705 -0.021849 0.017291 2 6 0 0.004934 0.020690 1.545714 3 6 0 1.405778 0.038968 2.182352 4 6 0 1.247062 0.038091 3.719122 5 6 0 2.539566 -0.079961 4.529977 6 1 0 2.313486 -0.120467 5.597727 7 1 0 3.086461 -0.995761 4.288875 8 1 0 3.209602 0.768310 4.373985 9 1 0 0.720002 0.952724 4.010551 10 1 0 0.590215 -0.797698 3.977280 11 6 0 2.235640 1.234025 1.700503 12 1 0 3.233311 1.227500 2.146471 13 1 0 2.357900 1.205933 0.617846 14 1 0 1.758145 2.179420 1.971141 15 8 0 2.030125 -1.188488 1.753258 16 1 0 2.946985 -1.190444 2.048683 17 1 0 -0.544468 0.895365 1.908408 18 1 0 -0.513896 -0.858415 1.939595 19 1 0 -1.064051 -0.140174 -0.329317 20 1 0 0.354392 0.894339 -0.432074 21 1 0 0.548269 -0.861422 -0.363309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529528 0.000000 3 C 2.601187 1.538832 0.000000 4 C 3.917916 2.503375 1.544945 0.000000 5 C 5.195631 3.916672 2.609783 1.530356 0.000000 6 H 6.055162 4.665634 3.537533 2.166000 1.092173 7 H 5.379276 4.248989 2.886659 2.185602 1.093579 8 H 5.489141 4.339119 2.930696 2.193999 1.092175 9 H 4.179174 2.730464 2.155818 1.095116 2.155703 10 H 4.083378 2.631507 2.141710 1.093909 2.149556 11 C 3.092715 2.544050 1.532648 2.546049 3.134462 12 H 4.095633 3.498531 2.180315 2.798770 2.805679 13 H 2.755481 2.793240 2.171641 3.495101 4.122050 14 H 3.446364 2.813335 2.179520 2.811038 3.501865 15 O 2.939073 2.367823 1.442421 2.445875 3.032908 16 H 3.792446 3.221100 1.976016 2.681306 2.748815 17 H 2.162743 1.094735 2.147538 2.687598 4.163550 18 H 2.150516 1.094145 2.132926 2.659212 4.079179 19 H 1.092562 2.164335 3.527127 4.665070 6.049993 20 H 1.092120 2.190212 2.944875 4.331564 5.508738 21 H 1.090688 2.172027 2.833092 4.238357 5.340430 6 7 8 9 10 6 H 0.000000 7 H 1.754060 0.000000 8 H 1.757980 1.770411 0.000000 9 H 2.491999 3.078017 2.522738 0.000000 10 H 2.460519 2.523403 3.077491 1.755543 0.000000 11 C 4.126628 3.520726 2.883227 2.777158 3.466848 12 H 3.817625 3.091011 2.274475 3.141181 3.799901 13 H 5.153690 4.342201 3.876273 3.775880 4.292441 14 H 4.330127 4.149468 3.141913 2.596481 3.775167 15 O 4.000113 2.753605 3.476843 3.375883 2.678121 16 H 3.760570 2.252956 3.051674 3.660813 3.070521 17 H 4.776074 4.735676 4.493135 2.453809 2.904169 18 H 4.681942 4.301226 4.736764 3.015226 2.318384 19 H 6.821876 6.267892 6.419541 4.817855 4.660012 20 H 6.420776 5.772697 5.591629 4.458026 4.728742 21 H 6.260906 5.301252 5.672801 4.738277 4.341259 11 12 13 14 15 11 C 0.000000 12 H 1.092830 0.000000 13 H 1.089901 1.761676 0.000000 14 H 1.093168 1.764371 1.771663 0.000000 15 O 2.431787 2.727502 2.670178 3.385890 0.000000 16 H 2.550547 2.436800 2.852532 3.574260 0.963282 17 H 2.808365 3.799816 3.191511 2.637188 3.315877 18 H 3.463440 4.293646 3.775681 3.793628 2.572103 19 H 4.110542 5.144646 3.797219 4.317108 3.874275 20 H 2.863977 3.879183 2.283302 3.065518 3.452814 21 H 3.390787 4.227533 2.917428 4.019973 2.604366 16 17 18 19 20 16 H 0.000000 17 H 4.069462 0.000000 18 H 3.478482 1.754324 0.000000 19 H 4.779787 2.519865 2.442643 0.000000 20 H 4.149941 2.507150 3.074229 1.758624 0.000000 21 H 3.417572 3.072632 2.536054 1.766616 1.767771 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598383 -0.148301 0.000317 2 6 0 1.253891 -0.760443 -0.396016 3 6 0 0.004428 0.045538 0.000522 4 6 0 -1.249032 -0.742796 -0.440184 5 6 0 -2.597224 -0.160019 -0.010369 6 1 0 -3.410931 -0.815407 -0.328474 7 1 0 -2.671464 -0.070780 1.077031 8 1 0 -2.785552 0.823313 -0.446759 9 1 0 -1.228321 -0.839211 -1.530850 10 1 0 -1.155710 -1.754399 -0.034492 11 6 0 0.023180 1.457084 -0.596300 12 1 0 -0.860460 2.025056 -0.294859 13 1 0 0.900700 2.006853 -0.256308 14 1 0 0.037599 1.422251 -1.688818 15 8 0 0.050900 0.127822 1.439844 16 1 0 -0.661907 0.701314 1.741383 17 1 0 1.223460 -0.923826 -1.478062 18 1 0 1.160277 -1.745686 0.070552 19 1 0 3.410157 -0.842835 -0.228456 20 1 0 2.805159 0.779183 -0.537960 21 1 0 2.628038 0.065217 1.069490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481134 1.5999439 1.5707703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7255623633 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000083 -0.000033 -0.000011 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089783 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0046 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 -0.000000145 0.000002369 -0.000005920 2 6 -0.000002466 0.000003324 0.000000861 3 6 -0.000002460 -0.000005974 -0.000000711 4 6 0.000002538 0.000002087 0.000004477 5 6 -0.000004014 0.000003324 -0.000001162 6 1 0.000001318 -0.000002003 0.000000813 7 1 0.000002836 -0.000000560 0.000000892 8 1 -0.000000989 -0.000000815 -0.000000273 9 1 0.000000026 0.000001199 0.000000949 10 1 0.000001083 0.000001539 -0.000003167 11 6 -0.000000488 -0.000003700 -0.000000001 12 1 0.000000090 0.000000074 -0.000001191 13 1 0.000000046 0.000000315 0.000000305 14 1 -0.000000093 -0.000000309 0.000000663 15 8 0.000005087 0.000001888 0.000003450 16 1 0.000001499 -0.000001833 -0.000000984 17 1 -0.000001430 0.000000909 -0.000000241 18 1 0.000000287 0.000001573 0.000000013 19 1 0.000000112 -0.000001458 -0.000000223 20 1 -0.000001564 -0.000001290 0.000001282 21 1 -0.000001272 -0.000000659 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005974 RMS 0.000002081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007256 RMS 0.000001636 Search for a local minimum. Step number 11 out of a maximum of 115 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 2 3 4 5 6 7 8 9 10 11 DE= -2.99D-08 DEPred=-1.84D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.82D-03 DXMaxT set to 6.96D-01 ITU= 0 0 0 0 1 1 1 1 1 0 0 Eigenvalues --- 0.00148 0.00220 0.00261 0.00338 0.00389 Eigenvalues --- 0.00411 0.03323 0.03397 0.04655 0.04769 Eigenvalues --- 0.04819 0.05290 0.05397 0.05490 0.05512 Eigenvalues --- 0.05546 0.05595 0.06845 0.07533 0.08754 Eigenvalues --- 0.09079 0.12369 0.12767 0.15162 0.15734 Eigenvalues --- 0.15847 0.15957 0.16000 0.16010 0.16033 Eigenvalues --- 0.16150 0.16184 0.16276 0.16800 0.17712 Eigenvalues --- 0.23734 0.23906 0.28254 0.29315 0.29762 Eigenvalues --- 0.31308 0.32665 0.34242 0.34290 0.34378 Eigenvalues --- 0.34416 0.34459 0.34507 0.34550 0.34579 Eigenvalues --- 0.34634 0.34679 0.34849 0.35111 0.36546 Eigenvalues --- 0.39498 0.54934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.29948238D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.31024 -0.39270 0.08245 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014658 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89039 0.00001 0.00001 0.00001 0.00002 2.89041 R2 2.06464 0.00000 -0.00001 0.00000 -0.00000 2.06464 R3 2.06381 -0.00000 0.00001 -0.00001 -0.00000 2.06381 R4 2.06110 -0.00000 -0.00000 0.00000 -0.00000 2.06110 R5 2.90797 0.00001 -0.00001 0.00003 0.00002 2.90800 R6 2.06875 0.00000 -0.00000 0.00001 0.00000 2.06875 R7 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R8 2.91952 0.00000 0.00004 -0.00001 0.00002 2.91955 R9 2.89629 -0.00000 -0.00001 -0.00001 -0.00002 2.89626 R10 2.72578 0.00000 -0.00000 0.00001 0.00001 2.72579 R11 2.89195 -0.00000 -0.00001 0.00001 -0.00001 2.89195 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.06719 -0.00000 -0.00000 -0.00001 -0.00001 2.06718 R14 2.06391 0.00000 -0.00000 0.00000 0.00000 2.06391 R15 2.06656 0.00000 0.00000 0.00000 0.00001 2.06657 R16 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06391 R17 2.06515 -0.00000 0.00000 -0.00000 0.00000 2.06515 R18 2.05961 -0.00000 0.00000 -0.00000 0.00000 2.05961 R19 2.06579 0.00000 0.00000 -0.00000 0.00000 2.06579 R20 1.82034 0.00000 -0.00000 0.00000 0.00000 1.82034 A1 1.92244 0.00000 0.00002 -0.00001 0.00001 1.92245 A2 1.95908 -0.00000 -0.00000 0.00000 -0.00000 1.95908 A3 1.93506 0.00000 -0.00001 0.00001 -0.00000 1.93505 A4 1.87128 0.00000 -0.00002 0.00001 -0.00001 1.87128 A5 1.88547 -0.00000 0.00003 -0.00003 0.00000 1.88547 A6 1.88783 0.00000 -0.00001 0.00002 0.00000 1.88783 A7 2.02343 0.00000 -0.00002 0.00003 0.00001 2.02345 A8 1.91801 -0.00000 0.00001 -0.00002 -0.00000 1.91801 A9 1.90191 -0.00000 -0.00001 -0.00000 -0.00001 1.90190 A10 1.88630 -0.00000 -0.00002 0.00003 0.00001 1.88631 A11 1.86740 -0.00000 0.00004 -0.00003 0.00000 1.86741 A12 1.85950 0.00000 -0.00001 -0.00001 -0.00001 1.85949 A13 1.89441 0.00000 -0.00002 0.00003 0.00001 1.89442 A14 1.95206 -0.00000 0.00001 -0.00003 -0.00002 1.95205 A15 1.83470 0.00000 -0.00000 0.00005 0.00005 1.83475 A16 1.94851 0.00000 0.00001 -0.00002 -0.00001 1.94850 A17 1.91760 -0.00000 -0.00003 0.00001 -0.00002 1.91758 A18 1.91308 -0.00000 0.00003 -0.00004 -0.00001 1.91307 A19 2.02675 0.00000 0.00000 0.00001 0.00001 2.02676 A20 1.88986 0.00000 -0.00000 0.00002 0.00002 1.88988 A21 1.87221 -0.00000 -0.00003 -0.00002 -0.00005 1.87215 A22 1.90700 -0.00000 0.00000 -0.00000 0.00000 1.90700 A23 1.89986 0.00000 0.00002 -0.00001 0.00001 1.89987 A24 1.86119 0.00000 0.00001 -0.00000 0.00001 1.86120 A25 1.92413 0.00000 -0.00000 0.00002 0.00002 1.92415 A26 1.94997 0.00000 0.00001 0.00001 0.00002 1.94999 A27 1.96335 -0.00000 -0.00000 -0.00001 -0.00001 1.96334 A28 1.86294 -0.00000 -0.00000 -0.00001 -0.00001 1.86292 A29 1.87070 0.00000 0.00000 0.00000 0.00000 1.87071 A30 1.88823 -0.00000 -0.00000 -0.00001 -0.00001 1.88822 A31 1.94052 0.00000 0.00001 -0.00000 0.00001 1.94052 A32 1.93151 0.00000 0.00003 -0.00001 0.00002 1.93152 A33 1.93905 -0.00000 0.00001 -0.00001 -0.00001 1.93905 A34 1.87844 -0.00000 -0.00001 0.00001 -0.00000 1.87843 A35 1.87853 0.00000 -0.00001 0.00001 -0.00001 1.87852 A36 1.89359 0.00000 -0.00002 0.00001 -0.00001 1.89358 A37 1.89915 0.00000 -0.00002 0.00004 0.00003 1.89917 D1 3.03588 -0.00000 -0.00003 -0.00003 -0.00006 3.03582 D2 -1.10258 0.00000 -0.00005 0.00001 -0.00005 -1.10263 D3 0.92891 -0.00000 -0.00006 -0.00001 -0.00007 0.92884 D4 -1.16360 -0.00000 -0.00004 -0.00002 -0.00006 -1.16366 D5 0.98112 0.00000 -0.00007 0.00002 -0.00005 0.98107 D6 3.01261 -0.00000 -0.00007 0.00000 -0.00007 3.01254 D7 0.94988 -0.00000 -0.00007 0.00000 -0.00006 0.94982 D8 3.09460 0.00000 -0.00009 0.00004 -0.00005 3.09455 D9 -1.15709 -0.00000 -0.00010 0.00003 -0.00007 -1.15716 D10 -3.11186 -0.00000 0.00014 -0.00006 0.00008 -3.11178 D11 1.01393 -0.00000 0.00014 -0.00004 0.00010 1.01402 D12 -1.06082 0.00000 0.00010 -0.00001 0.00009 -1.06074 D13 1.01004 -0.00000 0.00015 -0.00008 0.00007 1.01011 D14 -1.14736 -0.00000 0.00015 -0.00006 0.00009 -1.14727 D15 3.06107 0.00000 0.00011 -0.00003 0.00008 3.06115 D16 -0.98642 0.00000 0.00015 -0.00007 0.00008 -0.98634 D17 3.13936 0.00000 0.00014 -0.00005 0.00010 3.13946 D18 1.06461 0.00000 0.00011 -0.00002 0.00009 1.06470 D19 3.04313 0.00000 0.00015 0.00001 0.00016 3.04329 D20 -1.08811 0.00000 0.00015 0.00003 0.00019 -1.08792 D21 0.91446 0.00000 0.00015 0.00004 0.00018 0.91464 D22 -1.08052 0.00000 0.00016 -0.00001 0.00014 -1.08038 D23 1.07142 0.00000 0.00016 0.00001 0.00017 1.07159 D24 3.07400 -0.00000 0.00015 0.00001 0.00016 3.07416 D25 1.04574 -0.00000 0.00018 -0.00007 0.00011 1.04585 D26 -3.08550 -0.00000 0.00018 -0.00005 0.00013 -3.08536 D27 -1.08293 -0.00000 0.00017 -0.00005 0.00013 -1.08280 D28 -3.12552 -0.00000 0.00002 0.00008 0.00011 -3.12541 D29 -1.03886 -0.00000 0.00003 0.00009 0.00012 -1.03875 D30 1.06590 -0.00000 0.00003 0.00009 0.00012 1.06601 D31 1.03106 -0.00000 0.00004 0.00008 0.00012 1.03118 D32 3.11771 -0.00000 0.00004 0.00008 0.00013 3.11784 D33 -1.06071 -0.00000 0.00004 0.00008 0.00013 -1.06059 D34 -1.09781 0.00000 0.00004 0.00011 0.00015 -1.09766 D35 0.98884 0.00000 0.00005 0.00011 0.00016 0.98900 D36 3.09360 0.00000 0.00005 0.00011 0.00016 3.09376 D37 3.04112 -0.00000 -0.00021 -0.00001 -0.00022 3.04090 D38 -1.20684 0.00000 -0.00025 0.00006 -0.00019 -1.20704 D39 0.94041 -0.00000 -0.00024 0.00002 -0.00022 0.94019 D40 -3.09316 0.00000 0.00017 0.00009 0.00026 -3.09290 D41 -1.02468 0.00000 0.00017 0.00009 0.00027 -1.02441 D42 1.10310 0.00000 0.00017 0.00008 0.00025 1.10336 D43 1.04703 0.00000 0.00017 0.00006 0.00023 1.04726 D44 3.11551 0.00000 0.00017 0.00006 0.00023 3.11575 D45 -1.03989 -0.00000 0.00017 0.00005 0.00022 -1.03967 D46 -0.97919 -0.00000 0.00015 0.00006 0.00021 -0.97898 D47 1.08930 -0.00000 0.00015 0.00007 0.00021 1.08951 D48 -3.06610 -0.00000 0.00015 0.00006 0.00020 -3.06590 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-1.859480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5449 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5326 -DE/DX = 0.0 ! ! R10 R(3,15) 1.4424 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R20 R(15,16) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.1478 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.247 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8706 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.2165 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.0294 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.1647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9342 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.8941 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.9714 -DE/DX = 0.0 ! ! A10 A(3,2,17) 108.0773 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.9943 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.5416 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5419 -DE/DX = 0.0 ! ! A14 A(2,3,11) 111.845 -DE/DX = 0.0 ! ! A15 A(2,3,15) 105.1207 -DE/DX = 0.0 ! ! A16 A(4,3,11) 111.6412 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.8703 -DE/DX = 0.0 ! ! A18 A(11,3,15) 109.6113 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.1244 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.281 -DE/DX = 0.0 ! ! A21 A(3,4,10) 107.2696 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.2631 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.8538 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.6382 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2448 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.7251 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.4917 -DE/DX = 0.0 ! ! A28 A(6,5,7) 106.7384 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.1833 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.1874 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.1834 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.6673 -DE/DX = 0.0 ! ! A33 A(3,11,14) 111.0995 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.6265 -DE/DX = 0.0 ! ! A35 A(12,11,14) 107.6317 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.4946 -DE/DX = 0.0 ! ! A37 A(3,15,16) 108.8131 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 173.9433 -DE/DX = 0.0 ! ! D2 D(19,1,2,17) -63.1734 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 53.2227 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -66.6694 -DE/DX = 0.0 ! ! D5 D(20,1,2,17) 56.2139 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 172.61 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 54.424 -DE/DX = 0.0 ! ! D8 D(21,1,2,17) 177.3073 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -66.2966 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2962 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 58.0937 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -60.7807 -DE/DX = 0.0 ! ! D13 D(17,2,3,4) 57.8709 -DE/DX = 0.0 ! ! D14 D(17,2,3,11) -65.7391 -DE/DX = 0.0 ! ! D15 D(17,2,3,15) 175.3864 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) -56.5179 -DE/DX = 0.0 ! ! D17 D(18,2,3,11) 179.872 -DE/DX = 0.0 ! ! D18 D(18,2,3,15) 60.9975 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.3585 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -62.344 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 52.3949 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -61.9094 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 61.3881 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) 176.127 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 59.9165 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -176.786 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -62.0471 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -179.0789 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -59.5225 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 61.0713 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 59.0753 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 178.6317 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -60.7745 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -62.8999 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 56.6564 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) 177.2503 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 174.2431 -DE/DX = 0.0 ! ! D38 D(4,3,15,16) -69.1471 -DE/DX = 0.0 ! ! D39 D(11,3,15,16) 53.8817 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -177.2251 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) -58.7098 -DE/DX = 0.0 ! ! D42 D(3,4,5,8) 63.2032 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 59.9905 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) 178.5059 -DE/DX = 0.0 ! ! D45 D(9,4,5,8) -59.5811 -DE/DX = 0.0 ! ! D46 D(10,4,5,6) -56.1032 -DE/DX = 0.0 ! ! D47 D(10,4,5,7) 62.4121 -DE/DX = 0.0 ! ! D48 D(10,4,5,8) -175.6749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034705 -0.021849 0.017291 2 6 0 0.004934 0.020690 1.545714 3 6 0 1.405778 0.038968 2.182352 4 6 0 1.247062 0.038091 3.719122 5 6 0 2.539566 -0.079961 4.529977 6 1 0 2.313486 -0.120467 5.597727 7 1 0 3.086461 -0.995761 4.288875 8 1 0 3.209602 0.768310 4.373985 9 1 0 0.720002 0.952724 4.010551 10 1 0 0.590215 -0.797698 3.977280 11 6 0 2.235640 1.234025 1.700503 12 1 0 3.233311 1.227500 2.146471 13 1 0 2.357900 1.205933 0.617846 14 1 0 1.758145 2.179420 1.971141 15 8 0 2.030125 -1.188488 1.753258 16 1 0 2.946985 -1.190444 2.048683 17 1 0 -0.544468 0.895365 1.908408 18 1 0 -0.513896 -0.858415 1.939595 19 1 0 -1.064051 -0.140174 -0.329317 20 1 0 0.354392 0.894339 -0.432074 21 1 0 0.548269 -0.861422 -0.363309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529528 0.000000 3 C 2.601187 1.538832 0.000000 4 C 3.917916 2.503375 1.544945 0.000000 5 C 5.195631 3.916672 2.609783 1.530356 0.000000 6 H 6.055162 4.665634 3.537533 2.166000 1.092173 7 H 5.379276 4.248989 2.886659 2.185602 1.093579 8 H 5.489141 4.339119 2.930696 2.193999 1.092175 9 H 4.179174 2.730464 2.155818 1.095116 2.155703 10 H 4.083378 2.631507 2.141710 1.093909 2.149556 11 C 3.092715 2.544050 1.532648 2.546049 3.134462 12 H 4.095633 3.498531 2.180315 2.798770 2.805679 13 H 2.755481 2.793240 2.171641 3.495101 4.122050 14 H 3.446364 2.813335 2.179520 2.811038 3.501865 15 O 2.939073 2.367823 1.442421 2.445875 3.032908 16 H 3.792446 3.221100 1.976016 2.681306 2.748815 17 H 2.162743 1.094735 2.147538 2.687598 4.163550 18 H 2.150516 1.094145 2.132926 2.659212 4.079179 19 H 1.092562 2.164335 3.527127 4.665070 6.049993 20 H 1.092120 2.190212 2.944875 4.331564 5.508738 21 H 1.090688 2.172027 2.833092 4.238357 5.340430 6 7 8 9 10 6 H 0.000000 7 H 1.754060 0.000000 8 H 1.757980 1.770411 0.000000 9 H 2.491999 3.078017 2.522738 0.000000 10 H 2.460519 2.523403 3.077491 1.755543 0.000000 11 C 4.126628 3.520726 2.883227 2.777158 3.466848 12 H 3.817625 3.091011 2.274475 3.141181 3.799901 13 H 5.153690 4.342201 3.876273 3.775880 4.292441 14 H 4.330127 4.149468 3.141913 2.596481 3.775167 15 O 4.000113 2.753605 3.476843 3.375883 2.678121 16 H 3.760570 2.252956 3.051674 3.660813 3.070521 17 H 4.776074 4.735676 4.493135 2.453809 2.904169 18 H 4.681942 4.301226 4.736764 3.015226 2.318384 19 H 6.821876 6.267892 6.419541 4.817855 4.660012 20 H 6.420776 5.772697 5.591629 4.458026 4.728742 21 H 6.260906 5.301252 5.672801 4.738277 4.341259 11 12 13 14 15 11 C 0.000000 12 H 1.092830 0.000000 13 H 1.089901 1.761676 0.000000 14 H 1.093168 1.764371 1.771663 0.000000 15 O 2.431787 2.727502 2.670178 3.385890 0.000000 16 H 2.550547 2.436800 2.852532 3.574260 0.963282 17 H 2.808365 3.799816 3.191511 2.637188 3.315877 18 H 3.463440 4.293646 3.775681 3.793628 2.572103 19 H 4.110542 5.144646 3.797219 4.317108 3.874275 20 H 2.863977 3.879183 2.283302 3.065518 3.452814 21 H 3.390787 4.227533 2.917428 4.019973 2.604366 16 17 18 19 20 16 H 0.000000 17 H 4.069462 0.000000 18 H 3.478482 1.754324 0.000000 19 H 4.779787 2.519865 2.442643 0.000000 20 H 4.149941 2.507150 3.074229 1.758624 0.000000 21 H 3.417572 3.072632 2.536054 1.766616 1.767771 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598383 -0.148301 0.000317 2 6 0 1.253891 -0.760443 -0.396016 3 6 0 0.004428 0.045538 0.000522 4 6 0 -1.249032 -0.742796 -0.440184 5 6 0 -2.597224 -0.160019 -0.010369 6 1 0 -3.410931 -0.815407 -0.328474 7 1 0 -2.671464 -0.070780 1.077031 8 1 0 -2.785552 0.823313 -0.446759 9 1 0 -1.228321 -0.839211 -1.530850 10 1 0 -1.155710 -1.754399 -0.034492 11 6 0 0.023180 1.457084 -0.596300 12 1 0 -0.860460 2.025056 -0.294859 13 1 0 0.900700 2.006853 -0.256308 14 1 0 0.037599 1.422251 -1.688818 15 8 0 0.050900 0.127822 1.439844 16 1 0 -0.661907 0.701314 1.741383 17 1 0 1.223460 -0.923826 -1.478062 18 1 0 1.160277 -1.745686 0.070552 19 1 0 3.410157 -0.842835 -0.228456 20 1 0 2.805159 0.779183 -0.537960 21 1 0 2.628038 0.065217 1.069490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481134 1.5999439 1.5707703 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11801 -10.22646 -10.16580 -10.16378 -10.16204 Alpha occ. eigenvalues -- -10.16032 -10.15053 -1.02042 -0.80503 -0.75690 Alpha occ. eigenvalues -- -0.71679 -0.66539 -0.60497 -0.56465 -0.49747 Alpha occ. eigenvalues -- -0.47163 -0.44958 -0.43636 -0.42104 -0.40457 Alpha occ. eigenvalues -- -0.39856 -0.38185 -0.36847 -0.35376 -0.34601 Alpha occ. eigenvalues -- -0.34073 -0.33479 -0.31285 -0.27412 Alpha virt. eigenvalues -- -0.00450 0.01765 0.02160 0.02953 0.03822 Alpha virt. eigenvalues -- 0.04471 0.04609 0.05579 0.06130 0.07674 Alpha virt. eigenvalues -- 0.08236 0.08526 0.08787 0.09385 0.10105 Alpha virt. eigenvalues -- 0.10289 0.11237 0.12145 0.13410 0.15141 Alpha virt. eigenvalues -- 0.15816 0.16234 0.17100 0.18145 0.18648 Alpha virt. eigenvalues -- 0.19268 0.19399 0.19561 0.21406 0.21776 Alpha virt. eigenvalues -- 0.21862 0.22503 0.23704 0.24138 0.24648 Alpha virt. eigenvalues -- 0.25126 0.25183 0.25991 0.26365 0.27494 Alpha virt. eigenvalues -- 0.28487 0.28952 0.29594 0.31978 0.33776 Alpha virt. eigenvalues -- 0.34179 0.34742 0.36861 0.40478 0.41101 Alpha virt. eigenvalues -- 0.41290 0.42803 0.44774 0.46170 0.47421 Alpha virt. eigenvalues -- 0.50412 0.51686 0.51993 0.52940 0.53113 Alpha virt. eigenvalues -- 0.54960 0.57403 0.58569 0.59008 0.59452 Alpha virt. eigenvalues -- 0.60708 0.61430 0.62209 0.62732 0.64205 Alpha virt. eigenvalues -- 0.65099 0.65289 0.66423 0.68793 0.70104 Alpha virt. eigenvalues -- 0.71481 0.72088 0.72889 0.73932 0.74112 Alpha virt. eigenvalues -- 0.75089 0.75671 0.81077 0.84290 0.85410 Alpha virt. eigenvalues -- 0.86291 0.89139 0.91463 0.92522 0.96854 Alpha virt. eigenvalues -- 0.98206 1.00686 1.02562 1.04174 1.05786 Alpha virt. eigenvalues -- 1.07371 1.09352 1.12029 1.12587 1.14112 Alpha virt. eigenvalues -- 1.16746 1.17226 1.19366 1.20797 1.22475 Alpha virt. eigenvalues -- 1.23766 1.24753 1.25933 1.28675 1.29539 Alpha virt. eigenvalues -- 1.29850 1.33853 1.36722 1.39765 1.40029 Alpha virt. eigenvalues -- 1.46676 1.47755 1.48393 1.48662 1.50583 Alpha virt. eigenvalues -- 1.52210 1.55076 1.56434 1.65355 1.67247 Alpha virt. eigenvalues -- 1.74067 1.74588 1.76102 1.79349 1.81162 Alpha virt. eigenvalues -- 1.84000 1.85310 1.88150 1.88664 1.90546 Alpha virt. eigenvalues -- 1.92378 1.97454 2.03976 2.04750 2.07653 Alpha virt. eigenvalues -- 2.11324 2.14647 2.17590 2.19995 2.20461 Alpha virt. eigenvalues -- 2.21107 2.23126 2.26017 2.28067 2.29158 Alpha virt. eigenvalues -- 2.30077 2.31367 2.35352 2.35981 2.36595 Alpha virt. eigenvalues -- 2.37282 2.38373 2.41053 2.43810 2.45182 Alpha virt. eigenvalues -- 2.46064 2.48216 2.49452 2.50536 2.52693 Alpha virt. eigenvalues -- 2.55537 2.60639 2.65862 2.69486 2.70329 Alpha virt. eigenvalues -- 2.72408 2.73690 2.75901 2.77152 2.84089 Alpha virt. eigenvalues -- 2.85300 2.87952 2.89328 2.90963 2.92082 Alpha virt. eigenvalues -- 2.98847 3.03137 3.04541 3.20536 3.21135 Alpha virt. eigenvalues -- 3.21694 3.24823 3.25884 3.27230 3.32247 Alpha virt. eigenvalues -- 3.34980 3.35497 3.37676 3.39694 3.42717 Alpha virt. eigenvalues -- 3.43807 3.46821 3.48979 3.50493 3.53539 Alpha virt. eigenvalues -- 3.58191 3.60372 3.61265 3.62665 3.63694 Alpha virt. eigenvalues -- 3.64798 3.66421 3.68664 3.70697 3.74415 Alpha virt. eigenvalues -- 3.80407 3.86173 3.90995 3.91629 4.00393 Alpha virt. eigenvalues -- 4.04548 4.13453 4.20910 4.22529 4.23931 Alpha virt. eigenvalues -- 4.25612 4.26155 4.26521 4.29621 4.36675 Alpha virt. eigenvalues -- 4.43664 4.45940 4.55460 4.58176 5.19449 Alpha virt. eigenvalues -- 5.44933 5.83779 6.92231 7.04628 7.11035 Alpha virt. eigenvalues -- 7.21376 7.37789 23.81312 23.92205 23.94843 Alpha virt. eigenvalues -- 24.00604 24.04545 24.11498 50.04050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330214 0.100638 0.024315 -0.086922 -0.009951 -0.000132 2 C 0.100638 5.422693 -0.031381 0.113470 -0.080962 0.000432 3 C 0.024315 -0.031381 5.350743 0.003672 0.027451 0.011398 4 C -0.086922 0.113470 0.003672 5.194610 0.174274 -0.045855 5 C -0.009951 -0.080962 0.027451 0.174274 5.277794 0.412782 6 H -0.000132 0.000432 0.011398 -0.045855 0.412782 0.560714 7 H 0.001183 -0.000882 0.018068 -0.044989 0.405678 -0.027297 8 H -0.000235 0.000621 -0.003922 -0.045673 0.426637 -0.028670 9 H 0.006529 -0.012501 0.024888 0.388104 -0.046249 -0.004450 10 H -0.004265 -0.005371 -0.073864 0.436110 -0.023915 -0.005916 11 C -0.011234 -0.047268 0.032400 0.097346 -0.019911 0.003691 12 H 0.001786 0.014456 0.003517 -0.024019 -0.000729 0.000048 13 H -0.003039 -0.019679 -0.057524 0.010759 0.003005 0.000015 14 H 0.002542 -0.002462 -0.026078 -0.009007 -0.003855 -0.000043 15 O 0.004765 -0.157643 0.234748 -0.003097 -0.033118 -0.000043 16 H -0.001652 0.046700 0.014824 -0.004510 0.003498 -0.000177 17 H -0.034566 0.397457 -0.002849 -0.026001 0.006309 -0.000019 18 H -0.020671 0.428866 -0.063941 -0.009039 -0.006813 -0.000032 19 H 0.390542 -0.036285 0.020042 0.002276 0.000331 -0.000000 20 H 0.421312 -0.027483 -0.028154 0.002428 -0.000467 0.000000 21 H 0.447731 -0.071745 0.016873 -0.005399 0.000140 0.000000 7 8 9 10 11 12 1 C 0.001183 -0.000235 0.006529 -0.004265 -0.011234 0.001786 2 C -0.000882 0.000621 -0.012501 -0.005371 -0.047268 0.014456 3 C 0.018068 -0.003922 0.024888 -0.073864 0.032400 0.003517 4 C -0.044989 -0.045673 0.388104 0.436110 0.097346 -0.024019 5 C 0.405678 0.426637 -0.046249 -0.023915 -0.019911 -0.000729 6 H -0.027297 -0.028670 -0.004450 -0.005916 0.003691 0.000048 7 H 0.582386 -0.037721 0.007575 -0.006774 -0.011356 -0.000075 8 H -0.037721 0.579814 -0.008211 0.007787 -0.006276 -0.000224 9 H 0.007575 -0.008211 0.593636 -0.040658 -0.020140 -0.000191 10 H -0.006774 0.007787 -0.040658 0.597663 0.014147 -0.000209 11 C -0.011356 -0.006276 -0.020140 0.014147 5.304670 0.382604 12 H -0.000075 -0.000224 -0.000191 -0.000209 0.382604 0.581370 13 H -0.000066 0.000064 -0.000009 -0.000295 0.446851 -0.028325 14 H -0.000053 0.000234 -0.000703 0.000120 0.414191 -0.031144 15 O 0.002532 -0.000288 0.006918 -0.008325 0.019617 -0.011202 16 H 0.002024 -0.001380 -0.000278 -0.000997 -0.037104 0.003628 17 H -0.000030 0.000016 0.001381 -0.000022 -0.005774 -0.000185 18 H 0.000052 0.000006 0.000113 0.004983 0.013658 -0.000335 19 H -0.000000 -0.000000 -0.000019 -0.000038 0.000274 0.000012 20 H -0.000000 -0.000002 0.000005 0.000014 -0.001918 0.000120 21 H 0.000001 0.000002 -0.000006 0.000046 -0.003901 -0.000107 13 14 15 16 17 18 1 C -0.003039 0.002542 0.004765 -0.001652 -0.034566 -0.020671 2 C -0.019679 -0.002462 -0.157643 0.046700 0.397457 0.428866 3 C -0.057524 -0.026078 0.234748 0.014824 -0.002849 -0.063941 4 C 0.010759 -0.009007 -0.003097 -0.004510 -0.026001 -0.009039 5 C 0.003005 -0.003855 -0.033118 0.003498 0.006309 -0.006813 6 H 0.000015 -0.000043 -0.000043 -0.000177 -0.000019 -0.000032 7 H -0.000066 -0.000053 0.002532 0.002024 -0.000030 0.000052 8 H 0.000064 0.000234 -0.000288 -0.001380 0.000016 0.000006 9 H -0.000009 -0.000703 0.006918 -0.000278 0.001381 0.000113 10 H -0.000295 0.000120 -0.008325 -0.000997 -0.000022 0.004983 11 C 0.446851 0.414191 0.019617 -0.037104 -0.005774 0.013658 12 H -0.028325 -0.031144 -0.011202 0.003628 -0.000185 -0.000335 13 H 0.549275 -0.029202 -0.001958 -0.001158 0.000184 -0.000124 14 H -0.029202 0.554658 0.007910 0.000002 -0.000293 -0.000003 15 O -0.001958 0.007910 8.170142 0.242637 0.008611 -0.008895 16 H -0.001158 0.000002 0.242637 0.490701 -0.000693 0.000326 17 H 0.000184 -0.000293 0.008611 -0.000693 0.600875 -0.039836 18 H -0.000124 -0.000003 -0.008895 0.000326 -0.039836 0.595625 19 H 0.000067 -0.000073 -0.000248 0.000077 -0.004491 -0.007151 20 H -0.000623 0.000116 -0.000291 0.000038 -0.008379 0.007840 21 H 0.000724 -0.000057 -0.003629 -0.000691 0.006903 -0.004536 19 20 21 1 C 0.390542 0.421312 0.447731 2 C -0.036285 -0.027483 -0.071745 3 C 0.020042 -0.028154 0.016873 4 C 0.002276 0.002428 -0.005399 5 C 0.000331 -0.000467 0.000140 6 H -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 0.000001 8 H -0.000000 -0.000002 0.000002 9 H -0.000019 0.000005 -0.000006 10 H -0.000038 0.000014 0.000046 11 C 0.000274 -0.001918 -0.003901 12 H 0.000012 0.000120 -0.000107 13 H 0.000067 -0.000623 0.000724 14 H -0.000073 0.000116 -0.000057 15 O -0.000248 -0.000291 -0.003629 16 H 0.000077 0.000038 -0.000691 17 H -0.004491 -0.008379 0.006903 18 H -0.007151 0.007840 -0.004536 19 H 0.579162 -0.030755 -0.027855 20 H -0.030755 0.591321 -0.033827 21 H -0.027855 -0.033827 0.535925 Mulliken charges: 1 1 C -0.558891 2 C -0.031671 3 C 0.504772 4 C -0.118538 5 C -0.511930 6 H 0.123554 7 H 0.109745 8 H 0.117420 9 H 0.104265 10 H 0.109778 11 C -0.564567 12 H 0.109205 13 H 0.131057 14 H 0.123200 15 O -0.469142 16 H 0.244185 17 H 0.101404 18 H 0.109907 19 H 0.114134 20 H 0.108705 21 H 0.143408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192644 2 C 0.179641 3 C 0.504772 4 C 0.095505 5 C -0.161211 11 C -0.201104 15 O -0.224957 Electronic spatial extent (au): = 947.1192 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0503 Y= 0.5849 Z= -1.0676 Tot= 1.6078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8655 YY= -46.5707 ZZ= -48.3320 XY= -0.8264 XZ= -1.9400 YZ= 1.4461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3906 YY= 0.6854 ZZ= -1.0759 XY= -0.8264 XZ= -1.9400 YZ= 1.4461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6820 YYY= -0.0038 ZZZ= 3.7528 XYY= -0.6231 XXY= -1.0799 XXZ= 2.7426 XZZ= -4.1989 YZZ= 3.6324 YYZ= 3.5882 XYZ= -1.8940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.6477 YYYY= -257.5811 ZZZZ= -199.3718 XXXY= 0.7209 XXXZ= 1.1423 YYYX= -0.8174 YYYZ= 1.5713 ZZZX= -8.3630 ZZZY= 8.7192 XXYY= -180.9055 XXZZ= -176.3674 YYZZ= -77.0603 XXYZ= 2.2468 YYXZ= -1.2286 ZZXY= -3.1866 N-N= 3.417255623633D+02 E-N=-1.410027515088D+03 KE= 3.109573761920D+02 B after Tr= -0.002335 -0.025165 0.004660 Rot= 0.999999 0.000588 0.000241 -0.001128 Ang= 0.15 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 C,3,B10,2,A9,1,D8,0 H,11,B11,3,A10,2,D9,0 H,11,B12,3,A11,2,D10,0 H,11,B13,3,A12,2,D11,0 O,3,B14,2,A13,1,D12,0 H,15,B15,3,A14,2,D13,0 H,2,B16,1,A15,3,D14,0 H,2,B17,1,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.52952792 B2=1.53883236 B3=1.54494496 B4=1.53035609 B5=1.09217344 B6=1.09357871 B7=1.09217463 B8=1.09511551 B9=1.09390898 B10=1.53264819 B11=1.09283029 B12=1.08990063 B13=1.0931684 B14=1.44242089 B15=0.96328169 B16=1.09473536 B17=1.09414479 B18=1.09256186 B19=1.09211975 B20=1.09068767 A1=115.93417535 A2=108.54193514 A3=116.12442405 A4=110.24476221 A5=111.72510339 A6=112.49166012 A7=108.28103274 A8=107.2695651 A9=111.84501699 A10=111.18342444 A11=110.66729841 A12=111.0995045 A13=105.12068286 A14=108.813102 A15=109.89409115 A16=108.97136191 A17=110.14778886 A18=112.24695631 A19=110.87056517 D1=-178.2961967 D2=174.35850357 D3=-177.22511615 D4=-58.70978337 D5=63.20323773 D6=-62.34395581 D7=52.39492138 D8=58.09373201 D9=-179.07886686 D10=-59.52250987 D11=61.07134509 D12=-60.78070986 D13=174.24314982 D14=122.88330739 D15=-120.72061946 D16=173.94331526 D17=-66.66938292 D18=54.42400197 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\10-Sep -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H14O 3-methyl-3-pentanol c onformer 2\\0,1\C,-0.0347053662,-0.0218486214,0.0172914988\C,0.0049340 283,0.0206897422,1.5457138462\C,1.4057778304,0.0389677782,2.1823515634 \C,1.2470617812,0.038090604,3.7191219986\C,2.5395663093,-0.0799608102, 4.5299768991\H,2.3134856478,-0.1204665066,5.5977266993\H,3.0864610416, -0.9957611162,4.2888745296\H,3.2096024024,0.7683101702,4.3739852151\H, 0.7200016361,0.952724292,4.0105508844\H,0.5902148552,-0.7976984587,3.9 77280103\C,2.2356395348,1.234025166,1.7005031884\H,3.2333109265,1.2274 996017,2.1464709522\H,2.3578998729,1.205933406,0.6178459763\H,1.758145 3874,2.1794200379,1.9711413588\O,2.0301253497,-1.188487724,1.753258119 \H,2.9469851561,-1.1904438475,2.048683049\H,-0.5444678696,0.8953646395 ,1.9084077687\H,-0.5138957748,-0.8584153826,1.9395953329\H,-1.06405140 39,-0.1401740115,-0.3293167262\H,0.3543920667,0.8943389758,-0.43207362 37\H,0.5482690766,-0.8614223408,-0.3633085104\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-312.4030898\RMSD=8.884e-09\RMSF=2.081e-06\Dipole=0.211 5561,0.4739682,0.361593\Quadrupole=1.9605783,-1.3796226,-0.5809556,-0. 5485837,0.2515336,-0.836178\PG=C01 [X(C6H14O1)]\\@ The archive entry for this job was punched. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 52 minutes 59.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 22.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 15:46:45 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=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: "/scratch/webmo-1704971/273831/Gau-620231.chk" -------------------------------------- C6H14O 3-methyl-3-pentanol conformer 2 -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0347053662,-0.0218486214,0.0172914988 C,0,0.0049340283,0.0206897422,1.5457138462 C,0,1.4057778304,0.0389677782,2.1823515634 C,0,1.2470617812,0.038090604,3.7191219986 C,0,2.5395663093,-0.0799608102,4.5299768991 H,0,2.3134856478,-0.1204665066,5.5977266993 H,0,3.0864610416,-0.9957611162,4.2888745296 H,0,3.2096024024,0.7683101702,4.3739852151 H,0,0.7200016361,0.952724292,4.0105508844 H,0,0.5902148552,-0.7976984587,3.977280103 C,0,2.2356395348,1.234025166,1.7005031884 H,0,3.2333109265,1.2274996017,2.1464709522 H,0,2.3578998729,1.205933406,0.6178459763 H,0,1.7581453874,2.1794200379,1.9711413588 O,0,2.0301253497,-1.188487724,1.753258119 H,0,2.9469851561,-1.1904438475,2.048683049 H,0,-0.5444678696,0.8953646395,1.9084077687 H,0,-0.5138957748,-0.8584153826,1.9395953329 H,0,-1.0640514039,-0.1401740115,-0.3293167262 H,0,0.3543920667,0.8943389758,-0.4320736237 H,0,0.5482690766,-0.8614223408,-0.3633085104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 calculate D2E/DX2 analytically ! ! R2 R(1,19) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5388 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5449 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5326 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.4424 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5304 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0922 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0922 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0928 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.0932 calculate D2E/DX2 analytically ! ! R20 R(15,16) 0.9633 calculate D2E/DX2 analytically ! ! A1 A(2,1,19) 110.1478 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 112.247 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.8706 calculate D2E/DX2 analytically ! ! A4 A(19,1,20) 107.2165 calculate D2E/DX2 analytically ! ! A5 A(19,1,21) 108.0294 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 108.1647 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.9342 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.8941 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 108.9714 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 108.0773 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 106.9943 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.5416 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.5419 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 111.845 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 105.1207 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 111.6412 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 109.8703 calculate D2E/DX2 analytically ! ! A18 A(11,3,15) 109.6113 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 116.1244 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.281 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 107.2696 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.2631 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 108.8538 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.6382 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.2448 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.7251 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 112.4917 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 106.7384 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.1833 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 108.1874 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.1834 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 110.6673 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 111.0995 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 107.6265 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 107.6317 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 108.4946 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 108.8131 calculate D2E/DX2 analytically ! ! D1 D(19,1,2,3) 173.9433 calculate D2E/DX2 analytically ! ! D2 D(19,1,2,17) -63.1734 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,18) 53.2227 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) -66.6694 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,17) 56.2139 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,18) 172.61 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) 54.424 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,17) 177.3073 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,18) -66.2966 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -178.2962 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 58.0937 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -60.7807 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,4) 57.8709 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,11) -65.7391 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,15) 175.3864 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) -56.5179 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,11) 179.872 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,15) 60.9975 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 174.3585 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -62.344 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 52.3949 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,5) -61.9094 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,9) 61.3881 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) 176.127 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) 59.9165 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,9) -176.786 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -62.0471 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) -179.0789 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,13) -59.5225 calculate D2E/DX2 analytically ! ! D30 D(2,3,11,14) 61.0713 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,12) 59.0753 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,13) 178.6317 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,14) -60.7745 calculate D2E/DX2 analytically ! ! D34 D(15,3,11,12) -62.8999 calculate D2E/DX2 analytically ! ! D35 D(15,3,11,13) 56.6564 calculate D2E/DX2 analytically ! ! D36 D(15,3,11,14) 177.2503 calculate D2E/DX2 analytically ! ! D37 D(2,3,15,16) 174.2431 calculate D2E/DX2 analytically ! ! D38 D(4,3,15,16) -69.1471 calculate D2E/DX2 analytically ! ! D39 D(11,3,15,16) 53.8817 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -177.2251 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,7) -58.7098 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,8) 63.2032 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,6) 59.9905 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,7) 178.5059 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,8) -59.5811 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,6) -56.1032 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,7) 62.4121 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,8) -175.6749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034705 -0.021849 0.017291 2 6 0 0.004934 0.020690 1.545714 3 6 0 1.405778 0.038968 2.182352 4 6 0 1.247062 0.038091 3.719122 5 6 0 2.539566 -0.079961 4.529977 6 1 0 2.313486 -0.120467 5.597727 7 1 0 3.086461 -0.995761 4.288875 8 1 0 3.209602 0.768310 4.373985 9 1 0 0.720002 0.952724 4.010551 10 1 0 0.590215 -0.797698 3.977280 11 6 0 2.235640 1.234025 1.700503 12 1 0 3.233311 1.227500 2.146471 13 1 0 2.357900 1.205933 0.617846 14 1 0 1.758145 2.179420 1.971141 15 8 0 2.030125 -1.188488 1.753258 16 1 0 2.946985 -1.190444 2.048683 17 1 0 -0.544468 0.895365 1.908408 18 1 0 -0.513896 -0.858415 1.939595 19 1 0 -1.064051 -0.140174 -0.329317 20 1 0 0.354392 0.894339 -0.432074 21 1 0 0.548269 -0.861422 -0.363309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529528 0.000000 3 C 2.601187 1.538832 0.000000 4 C 3.917916 2.503375 1.544945 0.000000 5 C 5.195631 3.916672 2.609783 1.530356 0.000000 6 H 6.055162 4.665634 3.537533 2.166000 1.092173 7 H 5.379276 4.248989 2.886659 2.185602 1.093579 8 H 5.489141 4.339119 2.930696 2.193999 1.092175 9 H 4.179174 2.730464 2.155818 1.095116 2.155703 10 H 4.083378 2.631507 2.141710 1.093909 2.149556 11 C 3.092715 2.544050 1.532648 2.546049 3.134462 12 H 4.095633 3.498531 2.180315 2.798770 2.805679 13 H 2.755481 2.793240 2.171641 3.495101 4.122050 14 H 3.446364 2.813335 2.179520 2.811038 3.501865 15 O 2.939073 2.367823 1.442421 2.445875 3.032908 16 H 3.792446 3.221100 1.976016 2.681306 2.748815 17 H 2.162743 1.094735 2.147538 2.687598 4.163550 18 H 2.150516 1.094145 2.132926 2.659212 4.079179 19 H 1.092562 2.164335 3.527127 4.665070 6.049993 20 H 1.092120 2.190212 2.944875 4.331564 5.508738 21 H 1.090688 2.172027 2.833092 4.238357 5.340430 6 7 8 9 10 6 H 0.000000 7 H 1.754060 0.000000 8 H 1.757980 1.770411 0.000000 9 H 2.491999 3.078017 2.522738 0.000000 10 H 2.460519 2.523403 3.077491 1.755543 0.000000 11 C 4.126628 3.520726 2.883227 2.777158 3.466848 12 H 3.817625 3.091011 2.274475 3.141181 3.799901 13 H 5.153690 4.342201 3.876273 3.775880 4.292441 14 H 4.330127 4.149468 3.141913 2.596481 3.775167 15 O 4.000113 2.753605 3.476843 3.375883 2.678121 16 H 3.760570 2.252956 3.051674 3.660813 3.070521 17 H 4.776074 4.735676 4.493135 2.453809 2.904169 18 H 4.681942 4.301226 4.736764 3.015226 2.318384 19 H 6.821876 6.267892 6.419541 4.817855 4.660012 20 H 6.420776 5.772697 5.591629 4.458026 4.728742 21 H 6.260906 5.301252 5.672801 4.738277 4.341259 11 12 13 14 15 11 C 0.000000 12 H 1.092830 0.000000 13 H 1.089901 1.761676 0.000000 14 H 1.093168 1.764371 1.771663 0.000000 15 O 2.431787 2.727502 2.670178 3.385890 0.000000 16 H 2.550547 2.436800 2.852532 3.574260 0.963282 17 H 2.808365 3.799816 3.191511 2.637188 3.315877 18 H 3.463440 4.293646 3.775681 3.793628 2.572103 19 H 4.110542 5.144646 3.797219 4.317108 3.874275 20 H 2.863977 3.879183 2.283302 3.065518 3.452814 21 H 3.390787 4.227533 2.917428 4.019973 2.604366 16 17 18 19 20 16 H 0.000000 17 H 4.069462 0.000000 18 H 3.478482 1.754324 0.000000 19 H 4.779787 2.519865 2.442643 0.000000 20 H 4.149941 2.507150 3.074229 1.758624 0.000000 21 H 3.417572 3.072632 2.536054 1.766616 1.767771 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] 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 2.598383 -0.148301 0.000317 2 6 0 1.253891 -0.760443 -0.396016 3 6 0 0.004428 0.045538 0.000522 4 6 0 -1.249032 -0.742796 -0.440184 5 6 0 -2.597224 -0.160019 -0.010369 6 1 0 -3.410931 -0.815407 -0.328474 7 1 0 -2.671464 -0.070780 1.077031 8 1 0 -2.785552 0.823313 -0.446759 9 1 0 -1.228321 -0.839211 -1.530850 10 1 0 -1.155710 -1.754399 -0.034492 11 6 0 0.023180 1.457084 -0.596300 12 1 0 -0.860460 2.025056 -0.294859 13 1 0 0.900700 2.006853 -0.256308 14 1 0 0.037599 1.422251 -1.688818 15 8 0 0.050900 0.127822 1.439844 16 1 0 -0.661907 0.701314 1.741383 17 1 0 1.223460 -0.923826 -1.478062 18 1 0 1.160277 -1.745686 0.070552 19 1 0 3.410157 -0.842835 -0.228456 20 1 0 2.805159 0.779183 -0.537960 21 1 0 2.628038 0.065217 1.069490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481134 1.5999439 1.5707703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 287 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 406 primitive gaussians, 287 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7255623633 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. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 1.19D-05 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273831/Gau-620231.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -312.403089783 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 273 NOA= 29 NOB= 29 NVA= 244 NVB= 244 **** Warning!!: The largest alpha MO coefficient is 0.75927347D+02 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. 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 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=717290381. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.07D-14 1.52D-09 XBig12= 4.93D+01 1.41D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.07D-14 1.52D-09 XBig12= 3.88D+00 2.92D-01. 63 vectors produced by pass 2 Test12= 1.07D-14 1.52D-09 XBig12= 4.58D-02 2.38D-02. 63 vectors produced by pass 3 Test12= 1.07D-14 1.52D-09 XBig12= 1.07D-04 1.67D-03. 63 vectors produced by pass 4 Test12= 1.07D-14 1.52D-09 XBig12= 1.51D-07 5.82D-05. 30 vectors produced by pass 5 Test12= 1.07D-14 1.52D-09 XBig12= 1.49D-10 1.25D-06. 5 vectors produced by pass 6 Test12= 1.07D-14 1.52D-09 XBig12= 1.22D-13 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 350 with 66 vectors. Isotropic polarizability for W= 0.000000 79.18 Bohr**3. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11801 -10.22646 -10.16580 -10.16378 -10.16204 Alpha occ. eigenvalues -- -10.16032 -10.15053 -1.02042 -0.80503 -0.75690 Alpha occ. eigenvalues -- -0.71679 -0.66539 -0.60497 -0.56465 -0.49747 Alpha occ. eigenvalues -- -0.47163 -0.44958 -0.43636 -0.42104 -0.40457 Alpha occ. eigenvalues -- -0.39856 -0.38185 -0.36847 -0.35376 -0.34601 Alpha occ. eigenvalues -- -0.34073 -0.33479 -0.31285 -0.27412 Alpha virt. eigenvalues -- -0.00450 0.01765 0.02160 0.02953 0.03822 Alpha virt. eigenvalues -- 0.04471 0.04609 0.05579 0.06130 0.07674 Alpha virt. eigenvalues -- 0.08236 0.08526 0.08787 0.09385 0.10105 Alpha virt. eigenvalues -- 0.10289 0.11237 0.12145 0.13410 0.15141 Alpha virt. eigenvalues -- 0.15816 0.16234 0.17100 0.18145 0.18648 Alpha virt. eigenvalues -- 0.19268 0.19399 0.19561 0.21406 0.21776 Alpha virt. eigenvalues -- 0.21862 0.22503 0.23704 0.24138 0.24648 Alpha virt. eigenvalues -- 0.25126 0.25183 0.25991 0.26365 0.27494 Alpha virt. eigenvalues -- 0.28487 0.28952 0.29594 0.31978 0.33776 Alpha virt. eigenvalues -- 0.34179 0.34742 0.36861 0.40478 0.41101 Alpha virt. eigenvalues -- 0.41290 0.42803 0.44774 0.46170 0.47421 Alpha virt. eigenvalues -- 0.50412 0.51686 0.51993 0.52940 0.53113 Alpha virt. eigenvalues -- 0.54960 0.57403 0.58569 0.59008 0.59452 Alpha virt. eigenvalues -- 0.60708 0.61430 0.62209 0.62732 0.64205 Alpha virt. eigenvalues -- 0.65099 0.65289 0.66423 0.68793 0.70104 Alpha virt. eigenvalues -- 0.71481 0.72088 0.72889 0.73932 0.74112 Alpha virt. eigenvalues -- 0.75089 0.75671 0.81077 0.84290 0.85410 Alpha virt. eigenvalues -- 0.86291 0.89139 0.91463 0.92522 0.96854 Alpha virt. eigenvalues -- 0.98206 1.00686 1.02562 1.04174 1.05786 Alpha virt. eigenvalues -- 1.07371 1.09352 1.12029 1.12587 1.14112 Alpha virt. eigenvalues -- 1.16746 1.17226 1.19366 1.20797 1.22475 Alpha virt. eigenvalues -- 1.23766 1.24753 1.25933 1.28675 1.29539 Alpha virt. eigenvalues -- 1.29850 1.33853 1.36722 1.39765 1.40029 Alpha virt. eigenvalues -- 1.46676 1.47755 1.48393 1.48662 1.50583 Alpha virt. eigenvalues -- 1.52210 1.55076 1.56434 1.65355 1.67247 Alpha virt. eigenvalues -- 1.74067 1.74588 1.76102 1.79349 1.81162 Alpha virt. eigenvalues -- 1.84000 1.85310 1.88150 1.88664 1.90546 Alpha virt. eigenvalues -- 1.92378 1.97454 2.03976 2.04750 2.07653 Alpha virt. eigenvalues -- 2.11324 2.14647 2.17590 2.19995 2.20461 Alpha virt. eigenvalues -- 2.21107 2.23126 2.26017 2.28067 2.29158 Alpha virt. eigenvalues -- 2.30077 2.31367 2.35352 2.35981 2.36595 Alpha virt. eigenvalues -- 2.37282 2.38373 2.41053 2.43810 2.45182 Alpha virt. eigenvalues -- 2.46064 2.48216 2.49452 2.50536 2.52693 Alpha virt. eigenvalues -- 2.55537 2.60639 2.65862 2.69486 2.70329 Alpha virt. eigenvalues -- 2.72408 2.73690 2.75901 2.77152 2.84089 Alpha virt. eigenvalues -- 2.85300 2.87952 2.89328 2.90963 2.92082 Alpha virt. eigenvalues -- 2.98847 3.03137 3.04541 3.20536 3.21135 Alpha virt. eigenvalues -- 3.21694 3.24823 3.25884 3.27230 3.32247 Alpha virt. eigenvalues -- 3.34980 3.35497 3.37676 3.39694 3.42717 Alpha virt. eigenvalues -- 3.43807 3.46821 3.48979 3.50493 3.53539 Alpha virt. eigenvalues -- 3.58191 3.60372 3.61265 3.62665 3.63694 Alpha virt. eigenvalues -- 3.64798 3.66421 3.68664 3.70697 3.74415 Alpha virt. eigenvalues -- 3.80407 3.86173 3.90995 3.91629 4.00393 Alpha virt. eigenvalues -- 4.04548 4.13453 4.20910 4.22529 4.23931 Alpha virt. eigenvalues -- 4.25612 4.26155 4.26521 4.29621 4.36675 Alpha virt. eigenvalues -- 4.43664 4.45940 4.55460 4.58176 5.19449 Alpha virt. eigenvalues -- 5.44933 5.83779 6.92231 7.04628 7.11035 Alpha virt. eigenvalues -- 7.21376 7.37789 23.81312 23.92205 23.94843 Alpha virt. eigenvalues -- 24.00604 24.04545 24.11498 50.04050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330214 0.100638 0.024315 -0.086922 -0.009951 -0.000132 2 C 0.100638 5.422693 -0.031381 0.113470 -0.080962 0.000432 3 C 0.024315 -0.031381 5.350743 0.003672 0.027451 0.011398 4 C -0.086922 0.113470 0.003672 5.194610 0.174274 -0.045855 5 C -0.009951 -0.080962 0.027451 0.174274 5.277794 0.412782 6 H -0.000132 0.000432 0.011398 -0.045855 0.412782 0.560714 7 H 0.001183 -0.000882 0.018068 -0.044989 0.405678 -0.027297 8 H -0.000235 0.000621 -0.003922 -0.045673 0.426637 -0.028670 9 H 0.006529 -0.012501 0.024888 0.388104 -0.046249 -0.004450 10 H -0.004265 -0.005371 -0.073864 0.436110 -0.023915 -0.005916 11 C -0.011234 -0.047268 0.032400 0.097346 -0.019911 0.003691 12 H 0.001786 0.014456 0.003517 -0.024019 -0.000729 0.000048 13 H -0.003039 -0.019679 -0.057524 0.010759 0.003005 0.000015 14 H 0.002542 -0.002462 -0.026078 -0.009007 -0.003855 -0.000043 15 O 0.004765 -0.157643 0.234748 -0.003097 -0.033118 -0.000043 16 H -0.001652 0.046700 0.014824 -0.004510 0.003498 -0.000177 17 H -0.034566 0.397457 -0.002849 -0.026001 0.006309 -0.000019 18 H -0.020671 0.428866 -0.063941 -0.009039 -0.006813 -0.000032 19 H 0.390542 -0.036285 0.020042 0.002276 0.000331 -0.000000 20 H 0.421312 -0.027483 -0.028154 0.002428 -0.000467 0.000000 21 H 0.447732 -0.071745 0.016873 -0.005399 0.000140 0.000000 7 8 9 10 11 12 1 C 0.001183 -0.000235 0.006529 -0.004265 -0.011234 0.001786 2 C -0.000882 0.000621 -0.012501 -0.005371 -0.047268 0.014456 3 C 0.018068 -0.003922 0.024888 -0.073864 0.032400 0.003517 4 C -0.044989 -0.045673 0.388104 0.436110 0.097346 -0.024019 5 C 0.405678 0.426637 -0.046249 -0.023915 -0.019911 -0.000729 6 H -0.027297 -0.028670 -0.004450 -0.005916 0.003691 0.000048 7 H 0.582386 -0.037721 0.007575 -0.006774 -0.011356 -0.000075 8 H -0.037721 0.579814 -0.008211 0.007787 -0.006276 -0.000224 9 H 0.007575 -0.008211 0.593635 -0.040658 -0.020140 -0.000191 10 H -0.006774 0.007787 -0.040658 0.597663 0.014147 -0.000209 11 C -0.011356 -0.006276 -0.020140 0.014147 5.304670 0.382604 12 H -0.000075 -0.000224 -0.000191 -0.000209 0.382604 0.581370 13 H -0.000066 0.000064 -0.000009 -0.000295 0.446851 -0.028325 14 H -0.000053 0.000234 -0.000703 0.000120 0.414191 -0.031144 15 O 0.002532 -0.000288 0.006918 -0.008325 0.019617 -0.011202 16 H 0.002024 -0.001380 -0.000278 -0.000997 -0.037104 0.003628 17 H -0.000030 0.000016 0.001381 -0.000022 -0.005774 -0.000185 18 H 0.000052 0.000006 0.000113 0.004983 0.013658 -0.000335 19 H -0.000000 -0.000000 -0.000019 -0.000038 0.000274 0.000012 20 H -0.000000 -0.000002 0.000005 0.000014 -0.001918 0.000120 21 H 0.000001 0.000002 -0.000006 0.000046 -0.003901 -0.000107 13 14 15 16 17 18 1 C -0.003039 0.002542 0.004765 -0.001652 -0.034566 -0.020671 2 C -0.019679 -0.002462 -0.157643 0.046700 0.397457 0.428866 3 C -0.057524 -0.026078 0.234748 0.014824 -0.002849 -0.063941 4 C 0.010759 -0.009007 -0.003097 -0.004510 -0.026001 -0.009039 5 C 0.003005 -0.003855 -0.033118 0.003498 0.006309 -0.006813 6 H 0.000015 -0.000043 -0.000043 -0.000177 -0.000019 -0.000032 7 H -0.000066 -0.000053 0.002532 0.002024 -0.000030 0.000052 8 H 0.000064 0.000234 -0.000288 -0.001380 0.000016 0.000006 9 H -0.000009 -0.000703 0.006918 -0.000278 0.001381 0.000113 10 H -0.000295 0.000120 -0.008325 -0.000997 -0.000022 0.004983 11 C 0.446851 0.414191 0.019617 -0.037104 -0.005774 0.013658 12 H -0.028325 -0.031144 -0.011202 0.003628 -0.000185 -0.000335 13 H 0.549275 -0.029202 -0.001958 -0.001158 0.000184 -0.000124 14 H -0.029202 0.554658 0.007910 0.000002 -0.000293 -0.000003 15 O -0.001958 0.007910 8.170142 0.242637 0.008611 -0.008895 16 H -0.001158 0.000002 0.242637 0.490701 -0.000693 0.000326 17 H 0.000184 -0.000293 0.008611 -0.000693 0.600875 -0.039836 18 H -0.000124 -0.000003 -0.008895 0.000326 -0.039836 0.595626 19 H 0.000067 -0.000073 -0.000248 0.000077 -0.004491 -0.007151 20 H -0.000623 0.000116 -0.000291 0.000038 -0.008379 0.007840 21 H 0.000724 -0.000057 -0.003629 -0.000691 0.006903 -0.004536 19 20 21 1 C 0.390542 0.421312 0.447732 2 C -0.036285 -0.027483 -0.071745 3 C 0.020042 -0.028154 0.016873 4 C 0.002276 0.002428 -0.005399 5 C 0.000331 -0.000467 0.000140 6 H -0.000000 0.000000 0.000000 7 H -0.000000 -0.000000 0.000001 8 H -0.000000 -0.000002 0.000002 9 H -0.000019 0.000005 -0.000006 10 H -0.000038 0.000014 0.000046 11 C 0.000274 -0.001918 -0.003901 12 H 0.000012 0.000120 -0.000107 13 H 0.000067 -0.000623 0.000724 14 H -0.000073 0.000116 -0.000057 15 O -0.000248 -0.000291 -0.003629 16 H 0.000077 0.000038 -0.000691 17 H -0.004491 -0.008379 0.006903 18 H -0.007151 0.007840 -0.004536 19 H 0.579162 -0.030755 -0.027855 20 H -0.030755 0.591321 -0.033827 21 H -0.027855 -0.033827 0.535926 Mulliken charges: 1 1 C -0.558891 2 C -0.031671 3 C 0.504772 4 C -0.118538 5 C -0.511930 6 H 0.123554 7 H 0.109745 8 H 0.117420 9 H 0.104265 10 H 0.109778 11 C -0.564567 12 H 0.109205 13 H 0.131057 14 H 0.123200 15 O -0.469142 16 H 0.244185 17 H 0.101404 18 H 0.109907 19 H 0.114134 20 H 0.108704 21 H 0.143408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.192644 2 C 0.179641 3 C 0.504772 4 C 0.095505 5 C -0.161211 11 C -0.201104 15 O -0.224958 APT charges: 1 1 C 0.049600 2 C 0.077621 3 C 0.469844 4 C 0.048516 5 C 0.047114 6 H -0.022504 7 H -0.019391 8 H -0.018140 9 H -0.035499 10 H -0.035752 11 C -0.021967 12 H -0.019924 13 H -0.003590 14 H -0.008965 15 O -0.619591 16 H 0.231127 17 H -0.033598 18 H -0.036225 19 H -0.030671 20 H -0.022687 21 H 0.004681 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000922 2 C 0.007798 3 C 0.469844 4 C -0.022735 5 C -0.012920 11 C -0.054446 15 O -0.388464 Electronic spatial extent (au): = 947.1192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0503 Y= 0.5849 Z= -1.0676 Tot= 1.6078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8655 YY= -46.5707 ZZ= -48.3320 XY= -0.8264 XZ= -1.9400 YZ= 1.4461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3906 YY= 0.6854 ZZ= -1.0759 XY= -0.8264 XZ= -1.9400 YZ= 1.4461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6820 YYY= -0.0038 ZZZ= 3.7528 XYY= -0.6231 XXY= -1.0799 XXZ= 2.7426 XZZ= -4.1989 YZZ= 3.6324 YYZ= 3.5882 XYZ= -1.8940 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -877.6477 YYYY= -257.5811 ZZZZ= -199.3718 XXXY= 0.7209 XXXZ= 1.1423 YYYX= -0.8174 YYYZ= 1.5713 ZZZX= -8.3630 ZZZY= 8.7192 XXYY= -180.9055 XXZZ= -176.3674 YYZZ= -77.0603 XXYZ= 2.2468 YYXZ= -1.2286 ZZXY= -3.1866 N-N= 3.417255623633D+02 E-N=-1.410027515941D+03 KE= 3.109573767056D+02 Exact polarizability: 89.857 -0.193 75.477 -0.391 0.358 72.194 Approx polarizability: 107.573 -0.970 106.367 -0.415 0.733 107.874 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 --- -10.6514 -5.2422 -0.0005 -0.0005 0.0004 4.5589 Low frequencies --- 85.4403 93.2341 193.3606 Diagonal vibrational polarizability: 25.1228305 30.9769312 6.0954538 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 85.4378 93.2339 193.3603 Red. masses -- 1.6938 2.0441 2.2277 Frc consts -- 0.0073 0.0105 0.0491 IR Inten -- 0.5767 1.0502 0.6036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.10 0.19 0.06 -0.14 -0.10 2 6 -0.00 -0.03 0.05 0.00 0.05 -0.10 -0.04 0.01 0.03 3 6 -0.00 0.01 -0.03 0.00 0.03 -0.06 0.00 0.08 0.06 4 6 -0.00 0.06 -0.10 -0.00 0.00 -0.00 0.05 0.01 0.02 5 6 0.01 -0.08 0.14 0.01 -0.05 0.10 -0.04 -0.14 -0.08 6 1 -0.00 0.03 -0.06 0.00 -0.05 0.11 0.06 -0.19 -0.23 7 1 0.06 -0.46 0.17 0.06 -0.11 0.11 -0.18 -0.23 -0.09 8 1 -0.00 0.07 0.48 -0.04 -0.03 0.17 -0.09 -0.12 -0.03 9 1 -0.08 0.30 -0.12 -0.07 0.03 -0.01 0.12 0.02 0.02 10 1 0.05 -0.03 -0.33 0.05 -0.00 -0.03 0.10 0.02 0.01 11 6 0.08 0.01 -0.04 -0.05 0.02 -0.08 0.00 0.07 0.05 12 1 0.03 0.01 -0.18 -0.02 0.03 -0.01 -0.03 0.04 -0.01 13 1 0.03 0.02 0.10 -0.02 0.03 -0.16 -0.03 0.09 0.12 14 1 0.25 -0.00 -0.03 -0.14 0.00 -0.08 0.08 0.08 0.05 15 8 -0.08 0.02 -0.03 0.05 0.05 -0.06 -0.02 0.13 0.06 16 1 -0.05 0.08 -0.07 -0.01 -0.03 -0.04 -0.06 0.10 0.02 17 1 -0.00 -0.14 0.07 0.11 0.29 -0.14 -0.13 0.00 0.04 18 1 -0.01 0.02 0.16 -0.08 -0.05 -0.32 -0.09 0.02 0.04 19 1 -0.01 -0.04 0.11 -0.01 -0.04 0.01 -0.03 -0.12 -0.49 20 1 0.02 -0.07 -0.13 0.04 0.08 0.51 -0.03 0.00 0.11 21 1 -0.02 0.15 -0.03 -0.08 -0.45 0.26 0.33 -0.44 -0.05 4 5 6 A A A Frequencies -- 213.3014 224.1922 250.4584 Red. masses -- 1.1156 1.1887 1.1660 Frc consts -- 0.0299 0.0352 0.0431 IR Inten -- 0.4738 7.2392 70.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 0.00 -0.05 0.01 0.02 0.01 -0.01 2 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.03 3 6 -0.00 -0.02 -0.01 -0.00 0.04 -0.02 -0.00 -0.02 -0.00 4 6 -0.01 0.00 -0.00 0.01 0.02 -0.03 0.00 -0.01 -0.04 5 6 0.01 0.04 0.03 -0.00 -0.06 0.02 0.03 0.01 0.01 6 1 -0.00 -0.05 0.25 0.05 -0.32 0.41 0.00 0.03 0.06 7 1 0.12 0.24 0.02 0.19 0.31 0.00 0.12 0.03 0.01 8 1 -0.07 -0.05 -0.13 -0.26 -0.25 -0.29 0.03 0.02 0.01 9 1 -0.04 -0.00 -0.01 -0.01 0.02 -0.03 0.00 0.03 -0.05 10 1 -0.02 0.00 -0.00 0.07 0.02 -0.04 -0.00 -0.02 -0.07 11 6 0.04 -0.03 -0.02 0.01 0.06 0.04 -0.02 -0.02 0.01 12 1 -0.14 -0.12 -0.35 -0.02 0.02 0.01 0.08 0.04 0.23 13 1 -0.15 0.08 0.29 -0.01 0.05 0.12 0.10 -0.07 -0.22 14 1 0.45 -0.05 -0.01 0.08 0.11 0.04 -0.31 -0.01 0.01 15 8 -0.03 -0.03 -0.00 -0.02 -0.00 -0.02 -0.07 -0.03 0.00 16 1 -0.00 0.02 -0.02 0.15 0.21 -0.03 0.44 0.64 -0.08 17 1 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.04 18 1 0.04 -0.01 0.01 -0.06 0.01 -0.02 0.03 0.00 0.06 19 1 0.04 0.20 -0.31 -0.05 -0.19 0.26 0.04 0.10 -0.20 20 1 -0.19 0.21 0.22 0.17 -0.19 -0.16 -0.09 0.11 0.12 21 1 0.11 -0.25 0.05 -0.11 0.17 -0.03 0.11 -0.15 0.02 7 8 9 A A A Frequencies -- 271.7713 318.0875 337.9792 Red. masses -- 1.2006 2.1984 2.3767 Frc consts -- 0.0522 0.1311 0.1600 IR Inten -- 33.9053 1.1041 2.9687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 -0.12 0.09 0.02 -0.01 -0.02 0.04 2 6 -0.02 0.01 -0.06 -0.04 -0.06 0.01 -0.00 -0.08 0.10 3 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 0.00 0.00 4 6 -0.01 -0.02 0.05 -0.05 0.06 -0.01 -0.00 0.08 -0.10 5 6 -0.04 -0.02 -0.04 -0.12 -0.08 -0.03 -0.01 0.03 -0.04 6 1 -0.03 0.09 -0.28 -0.02 -0.25 0.04 0.01 -0.02 0.01 7 1 -0.17 -0.21 -0.03 -0.13 0.00 -0.03 0.05 0.02 -0.03 8 1 0.07 0.07 0.11 -0.28 -0.15 -0.12 -0.10 0.01 -0.02 9 1 0.02 -0.09 0.05 -0.03 0.12 -0.01 0.03 0.32 -0.12 10 1 -0.02 0.01 0.11 -0.02 0.03 -0.08 -0.05 -0.01 -0.33 11 6 0.01 -0.01 0.01 0.18 -0.01 -0.01 -0.19 0.00 -0.01 12 1 -0.11 -0.07 -0.23 0.36 0.18 0.17 -0.35 -0.22 -0.06 13 1 -0.11 0.06 0.24 0.36 -0.19 -0.19 -0.34 0.22 0.03 14 1 0.30 -0.01 0.02 -0.05 -0.02 -0.01 -0.14 -0.01 -0.01 15 8 0.06 -0.01 0.01 0.12 0.00 0.00 0.19 -0.00 -0.00 16 1 0.46 0.49 0.01 0.11 -0.05 0.07 0.20 -0.05 0.12 17 1 -0.01 0.09 -0.07 -0.02 -0.10 0.02 0.03 -0.31 0.14 18 1 -0.01 -0.03 -0.13 -0.01 -0.03 0.07 -0.05 0.03 0.32 19 1 -0.03 -0.02 0.16 -0.00 0.27 -0.10 0.02 0.02 -0.01 20 1 0.03 -0.04 -0.03 -0.30 0.19 0.14 -0.10 -0.01 0.02 21 1 -0.16 0.09 0.01 -0.12 -0.04 0.05 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 381.9493 415.0181 448.5012 Red. masses -- 2.6573 2.5849 2.7329 Frc consts -- 0.2284 0.2623 0.3239 IR Inten -- 2.3275 0.3741 7.1972 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.00 -0.15 -0.01 -0.03 0.05 0.02 -0.01 2 6 0.08 0.11 0.01 -0.12 0.04 -0.05 0.07 -0.03 -0.08 3 6 -0.00 0.02 0.07 -0.00 0.02 0.13 0.01 -0.13 0.06 4 6 -0.08 0.10 0.01 0.12 0.04 -0.04 -0.07 -0.02 -0.09 5 6 -0.17 0.00 -0.00 0.15 -0.01 -0.03 -0.05 0.02 -0.01 6 1 -0.06 -0.13 -0.01 0.14 -0.03 0.05 -0.08 0.02 0.09 7 1 -0.22 0.02 -0.01 0.22 0.04 -0.03 0.04 0.08 -0.01 8 1 -0.31 -0.04 -0.04 0.12 -0.03 -0.06 -0.07 0.00 -0.05 9 1 -0.07 0.21 0.00 0.22 0.26 -0.06 -0.03 0.29 -0.11 10 1 -0.11 0.05 -0.10 0.11 -0.04 -0.23 -0.18 -0.15 -0.38 11 6 -0.00 -0.07 -0.12 -0.00 -0.07 -0.08 -0.00 -0.17 0.12 12 1 -0.01 0.01 -0.28 0.00 0.02 -0.24 -0.01 -0.21 0.20 13 1 0.01 0.02 -0.29 0.01 0.02 -0.26 -0.02 -0.20 0.20 14 1 -0.01 -0.36 -0.11 -0.01 -0.38 -0.07 -0.01 -0.04 0.12 15 8 -0.02 -0.11 0.08 -0.01 -0.02 0.15 0.01 0.21 0.04 16 1 0.10 0.01 0.13 -0.00 -0.02 0.17 -0.15 0.11 -0.14 17 1 0.07 0.22 -0.01 -0.22 0.27 -0.08 0.04 0.27 -0.13 18 1 0.12 0.05 -0.11 -0.10 -0.05 -0.25 0.18 -0.17 -0.36 19 1 0.06 -0.15 0.02 -0.14 -0.02 0.04 0.08 0.03 0.08 20 1 0.33 -0.06 -0.05 -0.11 -0.03 -0.05 0.06 0.00 -0.04 21 1 0.24 0.04 -0.01 -0.20 0.03 -0.04 -0.03 0.08 -0.02 13 14 15 A A A Frequencies -- 554.3008 719.9584 777.3065 Red. masses -- 2.4724 3.1224 1.1832 Frc consts -- 0.4476 0.9536 0.4212 IR Inten -- 3.2241 2.0499 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.04 -0.02 -0.01 0.01 0.01 -0.02 2 6 0.09 -0.17 -0.09 0.09 -0.16 -0.06 0.01 0.02 -0.07 3 6 0.14 -0.00 -0.00 0.01 0.02 0.03 -0.02 -0.00 -0.00 4 6 0.09 0.17 0.10 -0.09 -0.15 -0.07 0.01 -0.03 0.08 5 6 -0.03 0.01 0.01 -0.05 -0.02 -0.01 0.01 -0.01 0.03 6 1 0.20 -0.21 -0.14 -0.29 0.21 0.14 0.03 0.05 -0.14 7 1 -0.24 -0.06 0.01 0.15 0.07 -0.00 -0.28 0.20 -0.01 8 1 -0.25 -0.03 0.00 0.19 0.03 0.00 0.24 -0.07 -0.22 9 1 0.06 0.08 0.11 -0.07 -0.08 -0.08 -0.10 0.39 0.04 10 1 0.07 0.19 0.16 -0.07 -0.17 -0.12 0.09 -0.18 -0.32 11 6 -0.03 0.00 -0.00 0.00 0.24 -0.09 -0.01 0.01 -0.01 12 1 -0.16 -0.24 0.08 0.00 0.26 -0.14 0.04 0.10 -0.03 13 1 -0.15 0.25 -0.10 -0.00 0.29 -0.15 0.03 -0.09 0.03 14 1 -0.17 0.01 -0.00 -0.00 0.18 -0.09 0.05 0.02 -0.01 15 8 -0.11 -0.01 0.01 -0.00 0.01 0.19 -0.02 -0.00 0.00 16 1 -0.14 0.06 -0.20 -0.02 0.01 0.16 -0.01 0.02 -0.03 17 1 0.06 -0.09 -0.10 0.07 -0.04 -0.08 -0.08 -0.33 -0.01 18 1 0.06 -0.19 -0.14 0.07 -0.19 -0.15 0.09 0.16 0.26 19 1 0.18 0.20 0.11 0.28 0.22 0.11 0.01 -0.04 0.11 20 1 -0.22 0.04 0.00 -0.19 0.03 -0.01 0.20 0.08 0.18 21 1 -0.24 0.04 -0.02 -0.15 0.06 -0.02 -0.23 -0.17 0.02 16 17 18 A A A Frequencies -- 790.7140 872.8488 915.6349 Red. masses -- 1.3158 2.1118 2.0155 Frc consts -- 0.4847 0.9479 0.9956 IR Inten -- 2.3594 3.3643 34.9529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.11 -0.01 -0.02 -0.06 0.02 0.01 2 6 -0.01 -0.03 0.09 -0.00 0.11 0.04 0.00 0.04 0.01 3 6 0.00 -0.02 0.02 0.21 0.00 0.01 0.00 -0.10 -0.15 4 6 0.01 -0.02 0.07 0.01 -0.10 -0.05 -0.00 0.02 0.01 5 6 0.01 -0.01 0.03 -0.10 0.01 0.03 0.04 0.03 0.01 6 1 0.03 0.03 -0.12 -0.25 0.18 0.05 0.26 -0.18 -0.11 7 1 -0.25 0.17 -0.01 -0.11 0.12 0.02 -0.11 -0.06 0.00 8 1 0.20 -0.07 -0.18 0.09 0.02 -0.03 -0.16 -0.03 -0.02 9 1 -0.09 0.32 0.03 -0.10 -0.06 -0.05 -0.12 -0.00 0.01 10 1 0.07 -0.15 -0.26 0.07 -0.11 -0.09 -0.13 0.01 -0.00 11 6 0.00 0.05 -0.03 0.09 0.00 0.01 -0.00 0.01 -0.12 12 1 0.00 0.02 0.02 -0.14 -0.42 0.12 0.03 -0.13 0.22 13 1 -0.01 0.04 0.02 -0.12 0.46 -0.17 -0.03 -0.15 0.22 14 1 -0.00 0.13 -0.03 -0.17 -0.04 0.01 0.01 0.59 -0.13 15 8 -0.00 -0.02 -0.07 -0.00 -0.01 0.01 0.01 -0.00 0.16 16 1 0.04 0.02 -0.04 -0.07 0.03 -0.24 -0.03 0.04 0.01 17 1 0.10 0.39 0.02 -0.08 0.05 0.05 0.18 0.00 0.01 18 1 -0.08 -0.20 -0.30 0.06 0.13 0.10 0.10 0.02 0.00 19 1 -0.02 0.04 -0.14 -0.27 -0.19 -0.05 -0.29 -0.20 -0.13 20 1 -0.24 -0.10 -0.22 0.09 -0.03 0.02 0.12 -0.05 -0.05 21 1 0.29 0.20 -0.02 -0.07 -0.11 -0.01 0.16 -0.04 0.01 19 20 21 A A A Frequencies -- 972.6897 996.4452 1012.4243 Red. masses -- 1.8458 1.9297 1.5630 Frc consts -- 1.0289 1.1289 0.9439 IR Inten -- 21.0112 4.4874 6.2840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 -0.12 -0.04 -0.01 0.09 0.01 -0.01 2 6 0.00 -0.01 0.04 0.13 0.02 -0.01 -0.10 -0.01 0.01 3 6 -0.00 -0.13 0.15 -0.02 0.00 -0.00 -0.00 0.02 -0.00 4 6 -0.00 -0.02 0.05 0.15 -0.03 0.00 0.10 -0.00 0.01 5 6 0.02 0.04 -0.04 -0.13 0.04 0.01 -0.09 0.00 -0.00 6 1 0.11 -0.14 0.09 -0.26 0.13 0.16 -0.27 0.16 0.14 7 1 0.18 -0.19 -0.01 0.05 0.04 0.03 0.10 0.06 0.01 8 1 -0.28 0.06 0.15 -0.10 0.10 0.13 0.04 0.07 0.08 9 1 0.28 0.10 0.05 0.41 0.06 -0.00 0.31 0.06 0.01 10 1 -0.37 -0.10 -0.04 0.18 -0.04 -0.05 0.21 -0.01 -0.02 11 6 -0.00 0.11 -0.06 -0.08 -0.00 0.00 0.01 -0.05 -0.09 12 1 0.01 0.12 -0.02 0.11 0.34 -0.10 0.01 -0.23 0.25 13 1 -0.01 0.10 -0.01 0.10 -0.34 0.09 -0.06 -0.12 0.22 14 1 0.01 0.20 -0.06 0.15 -0.03 0.01 -0.02 0.44 -0.10 15 8 0.00 -0.01 -0.09 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 16 1 -0.00 0.00 -0.13 -0.00 0.01 -0.02 0.04 -0.02 0.12 17 1 -0.24 0.07 0.04 0.37 -0.05 -0.00 -0.33 0.07 0.01 18 1 0.35 -0.08 -0.02 0.13 0.04 0.04 -0.15 -0.03 -0.04 19 1 -0.14 -0.15 0.08 -0.19 -0.10 -0.13 0.23 0.13 0.13 20 1 0.27 0.06 0.14 -0.13 -0.11 -0.12 0.03 0.09 0.10 21 1 -0.14 -0.17 0.01 0.05 -0.01 -0.02 -0.10 0.02 0.00 22 23 24 A A A Frequencies -- 1048.7466 1072.8941 1091.5552 Red. masses -- 1.5182 2.0042 1.6559 Frc consts -- 0.9839 1.3593 1.1625 IR Inten -- 1.7656 22.9193 2.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.03 -0.07 -0.09 -0.10 -0.00 -0.07 0.03 2 6 0.01 -0.08 -0.04 0.16 0.06 0.11 0.03 0.10 -0.05 3 6 -0.05 0.01 0.00 -0.04 0.07 0.03 0.06 0.02 0.00 4 6 -0.05 0.10 0.06 -0.07 0.05 -0.01 -0.09 0.00 0.12 5 6 0.01 -0.10 -0.05 0.04 -0.05 -0.00 0.03 -0.04 -0.09 6 1 -0.31 0.21 0.13 -0.01 0.04 -0.04 -0.10 0.00 0.17 7 1 0.31 0.06 -0.04 0.02 0.05 -0.01 0.39 -0.16 -0.05 8 1 0.36 -0.00 0.01 0.18 -0.05 -0.07 0.01 0.05 0.12 9 1 0.13 0.10 0.06 -0.19 -0.05 -0.00 0.12 0.26 0.10 10 1 0.17 0.12 0.06 0.05 0.10 0.08 -0.33 -0.11 -0.12 11 6 0.03 -0.01 -0.00 0.01 -0.05 -0.05 0.01 -0.03 -0.02 12 1 -0.06 -0.17 0.05 0.02 -0.14 0.16 0.02 -0.06 0.07 13 1 -0.06 0.15 -0.02 -0.04 -0.09 0.14 -0.02 -0.04 0.06 14 1 -0.08 0.02 -0.00 -0.02 0.22 -0.05 0.01 0.11 -0.02 15 8 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.00 16 1 0.01 -0.03 0.09 0.12 -0.07 0.42 -0.07 0.02 -0.21 17 1 0.20 -0.08 -0.04 -0.03 0.24 0.08 0.14 -0.13 -0.01 18 1 0.23 -0.10 -0.04 0.31 -0.03 -0.04 -0.30 0.22 0.16 19 1 -0.30 -0.22 -0.11 0.12 0.05 0.15 0.16 0.15 -0.05 20 1 0.28 -0.02 -0.02 -0.16 0.03 0.08 -0.34 -0.07 -0.11 21 1 0.24 -0.06 0.04 -0.47 -0.14 -0.07 0.02 0.15 -0.02 25 26 27 A A A Frequencies -- 1143.1131 1208.9630 1211.6682 Red. masses -- 1.5747 2.4794 2.2461 Frc consts -- 1.2123 2.1351 1.9429 IR Inten -- 20.4315 38.6856 9.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.03 0.03 0.09 -0.02 0.08 -0.04 2 6 0.03 -0.00 -0.06 0.02 -0.04 -0.13 0.00 -0.11 0.06 3 6 -0.12 0.05 0.01 0.12 0.11 0.22 0.13 0.19 -0.09 4 6 0.04 -0.09 0.02 -0.04 -0.01 -0.09 -0.02 -0.09 0.08 5 6 0.00 0.08 0.00 0.02 -0.01 0.05 0.00 0.04 -0.07 6 1 0.18 -0.13 -0.01 0.06 0.01 -0.09 0.03 -0.09 0.11 7 1 -0.06 -0.10 0.01 -0.21 0.07 0.02 0.19 -0.18 -0.04 8 1 -0.28 0.04 0.06 0.04 -0.07 -0.10 -0.22 0.09 0.13 9 1 0.17 0.10 0.01 -0.14 -0.20 -0.08 -0.27 0.19 0.04 10 1 -0.04 -0.16 -0.13 -0.20 0.04 0.10 -0.10 -0.20 -0.19 11 6 0.10 -0.01 0.01 -0.05 -0.05 -0.08 -0.05 -0.04 0.02 12 1 -0.10 -0.37 0.09 0.11 0.06 0.20 0.03 0.07 0.03 13 1 -0.08 0.32 -0.07 -0.03 -0.26 0.23 0.07 -0.26 0.06 14 1 -0.17 -0.01 0.00 0.12 0.31 -0.08 0.12 -0.13 0.03 15 8 -0.03 0.02 -0.03 -0.03 -0.00 -0.05 -0.02 -0.01 0.00 16 1 0.14 -0.07 0.54 0.07 -0.03 0.22 0.06 -0.03 0.25 17 1 0.23 -0.14 -0.05 -0.11 -0.23 -0.09 -0.04 0.20 0.01 18 1 0.02 0.05 0.06 -0.04 0.08 0.13 -0.16 -0.19 -0.16 19 1 -0.01 0.01 -0.06 -0.16 -0.04 -0.17 -0.18 -0.14 0.05 20 1 -0.06 -0.05 -0.07 0.02 -0.11 -0.15 0.33 0.08 0.10 21 1 0.10 0.05 0.01 0.35 0.09 0.06 -0.03 -0.18 0.02 28 29 30 A A A Frequencies -- 1294.3261 1315.5041 1354.1048 Red. masses -- 1.1908 1.4104 1.3458 Frc consts -- 1.1754 1.4381 1.4539 IR Inten -- 1.4560 15.6773 7.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 -0.00 -0.01 -0.02 -0.01 -0.02 0.04 2 6 -0.01 -0.02 0.03 -0.02 -0.02 0.00 0.01 -0.01 0.00 3 6 -0.01 0.04 0.02 -0.06 0.09 0.08 0.01 0.09 -0.09 4 6 -0.03 -0.00 -0.03 -0.06 -0.05 -0.00 -0.09 -0.03 -0.01 5 6 0.02 -0.02 0.06 0.03 0.06 -0.03 0.02 0.00 0.05 6 1 0.03 0.03 -0.09 0.08 -0.06 0.06 0.07 0.01 -0.08 7 1 -0.17 0.09 0.04 -0.02 -0.15 -0.01 -0.11 -0.01 0.03 8 1 0.08 -0.08 -0.11 -0.19 0.03 0.02 -0.00 -0.08 -0.12 9 1 0.48 -0.03 -0.02 -0.12 0.06 -0.01 0.65 0.08 -0.01 10 1 -0.34 0.00 0.04 0.58 0.02 0.00 -0.08 -0.01 0.01 11 6 0.01 -0.01 -0.01 0.01 -0.03 -0.03 -0.01 -0.01 0.02 12 1 0.00 -0.05 0.04 0.03 -0.05 0.08 -0.04 -0.06 0.00 13 1 -0.02 0.01 0.03 -0.06 0.00 0.12 0.05 -0.09 -0.00 14 1 -0.02 0.03 -0.01 -0.05 0.10 -0.03 0.02 -0.09 0.02 15 8 0.01 -0.01 0.00 0.04 -0.03 0.02 0.01 -0.01 0.02 16 1 -0.04 0.02 -0.15 -0.14 0.08 -0.58 -0.04 0.01 -0.12 17 1 0.52 0.05 0.01 0.26 -0.01 -0.00 -0.43 0.04 0.00 18 1 -0.39 -0.02 -0.05 0.21 -0.05 -0.01 0.47 -0.05 -0.01 19 1 -0.00 -0.04 0.11 0.05 0.03 0.05 0.01 0.04 -0.08 20 1 0.15 0.10 0.12 0.02 0.02 0.04 -0.06 -0.07 -0.07 21 1 -0.14 -0.13 -0.03 0.00 -0.00 -0.02 0.08 0.07 0.02 31 32 33 A A A Frequencies -- 1378.3531 1390.9390 1409.4553 Red. masses -- 1.3041 1.6706 1.2257 Frc consts -- 1.4598 1.9043 1.4346 IR Inten -- 0.9166 13.3228 5.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 0.04 -0.02 -0.01 -0.10 -0.04 -0.03 2 6 -0.11 0.02 0.00 -0.13 0.03 0.00 0.01 0.00 -0.00 3 6 0.01 0.05 -0.00 0.14 -0.07 -0.00 -0.00 -0.00 -0.00 4 6 0.08 0.01 0.00 -0.09 -0.01 0.00 0.01 -0.00 -0.00 5 6 0.01 -0.04 -0.01 -0.01 0.03 0.01 -0.07 0.03 0.02 6 1 -0.13 0.11 0.04 0.12 -0.10 -0.06 0.20 -0.21 -0.15 7 1 -0.06 0.11 -0.02 0.10 -0.11 0.02 0.31 -0.10 0.05 8 1 -0.03 0.00 0.08 0.06 -0.01 -0.10 0.29 0.01 -0.15 9 1 -0.22 -0.06 0.00 0.22 0.03 0.00 -0.00 0.00 -0.00 10 1 -0.42 -0.05 -0.03 0.41 0.04 0.01 -0.01 -0.00 0.00 11 6 -0.00 0.05 -0.02 -0.05 -0.00 0.01 0.00 -0.01 0.00 12 1 -0.09 -0.19 0.13 0.07 0.16 0.02 0.00 0.01 -0.02 13 1 0.08 -0.21 0.14 0.03 0.01 -0.17 -0.01 0.03 -0.03 14 1 -0.01 -0.25 -0.00 0.23 0.07 0.01 0.01 0.03 0.00 15 8 0.00 -0.00 0.00 -0.04 0.02 -0.02 0.00 0.00 0.00 16 1 -0.01 0.01 -0.04 0.10 -0.06 0.43 -0.01 -0.01 -0.01 17 1 0.33 -0.06 0.00 0.46 -0.08 0.00 -0.04 0.01 0.00 18 1 0.55 -0.06 -0.02 0.27 -0.01 -0.00 -0.03 0.01 0.01 19 1 0.16 0.12 0.06 0.03 -0.02 0.00 0.29 0.31 0.22 20 1 0.01 0.02 0.10 -0.10 0.07 0.08 0.38 0.01 0.22 21 1 0.06 0.12 -0.04 -0.12 0.09 -0.03 0.47 0.11 -0.07 34 35 36 A A A Frequencies -- 1413.0887 1414.8027 1473.0286 Red. masses -- 1.3230 1.2502 1.0782 Frc consts -- 1.5565 1.4745 1.3784 IR Inten -- 15.4104 3.0957 0.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.07 0.03 0.02 0.00 -0.00 -0.00 2 6 -0.04 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.04 0.03 3 6 -0.02 0.06 -0.02 -0.02 0.04 0.01 -0.01 0.00 -0.00 4 6 0.05 -0.01 -0.00 0.04 -0.00 -0.00 0.02 -0.04 -0.03 5 6 -0.01 -0.01 -0.00 -0.10 0.03 0.03 0.00 0.00 0.00 6 1 -0.02 -0.01 0.02 0.27 -0.29 -0.20 -0.05 0.05 0.01 7 1 -0.01 0.06 -0.00 0.42 -0.12 0.07 0.01 -0.09 0.01 8 1 0.05 0.02 0.04 0.41 0.01 -0.20 -0.02 -0.05 -0.09 9 1 -0.10 0.03 -0.01 -0.09 -0.03 -0.01 -0.08 0.47 -0.06 10 1 -0.30 -0.03 0.02 -0.15 -0.03 -0.02 -0.08 0.15 0.45 11 6 -0.00 -0.13 0.06 0.01 0.01 -0.02 -0.01 0.00 -0.00 12 1 0.17 0.34 -0.28 0.01 -0.05 0.09 0.01 -0.05 0.15 13 1 -0.15 0.37 -0.31 -0.03 -0.03 0.14 0.01 0.04 -0.12 14 1 0.02 0.53 0.02 -0.05 -0.12 -0.01 0.20 -0.02 0.00 15 8 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 -0.02 0.01 -0.08 -0.04 0.01 -0.13 -0.00 0.00 -0.01 17 1 0.06 0.04 -0.01 0.02 -0.01 -0.00 -0.07 -0.44 0.09 18 1 0.27 -0.02 0.02 0.08 -0.02 -0.01 -0.06 -0.17 -0.42 19 1 -0.00 -0.03 -0.00 -0.19 -0.20 -0.14 -0.04 -0.04 -0.01 20 1 -0.06 0.01 0.02 -0.25 -0.01 -0.15 -0.02 0.04 0.07 21 1 -0.02 0.04 -0.01 -0.30 -0.08 0.05 0.01 0.07 -0.02 37 38 39 A A A Frequencies -- 1483.9843 1495.5463 1497.8095 Red. masses -- 1.0664 1.0660 1.0522 Frc consts -- 1.3836 1.4047 1.3908 IR Inten -- 0.7856 4.3051 12.0256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 -0.01 0.02 0.01 0.01 -0.03 2 6 -0.01 -0.04 -0.02 0.02 -0.01 0.00 -0.00 -0.02 -0.02 3 6 -0.00 -0.01 0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.02 4 6 0.02 -0.04 -0.02 0.01 0.02 0.01 0.01 -0.01 -0.01 5 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 6 1 -0.05 0.10 -0.07 -0.01 -0.02 0.06 -0.02 -0.06 0.17 7 1 0.09 -0.11 0.02 -0.03 -0.04 0.00 -0.14 -0.07 -0.01 8 1 -0.06 -0.08 -0.15 0.04 0.01 -0.01 0.10 0.03 0.01 9 1 -0.09 0.39 -0.05 -0.01 -0.19 0.02 0.01 0.16 -0.02 10 1 -0.03 0.13 0.38 -0.02 -0.06 -0.17 -0.05 0.06 0.15 11 6 -0.00 0.02 0.02 -0.04 0.00 -0.00 -0.01 -0.00 -0.03 12 1 -0.16 -0.16 -0.14 0.02 -0.16 0.41 0.19 0.12 0.35 13 1 0.17 -0.17 -0.14 0.06 0.11 -0.40 -0.17 0.22 0.07 14 1 -0.00 0.12 0.00 0.60 -0.00 0.01 0.20 -0.23 -0.01 15 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 -0.02 0.01 -0.09 0.01 0.01 0.01 17 1 0.09 0.41 -0.08 -0.01 0.08 -0.01 -0.03 0.26 -0.06 18 1 0.02 0.16 0.38 -0.04 0.02 0.06 0.05 0.12 0.26 19 1 0.06 0.11 -0.12 0.03 0.12 -0.26 -0.04 -0.18 0.38 20 1 0.11 -0.10 -0.13 0.19 -0.07 -0.03 -0.29 0.10 0.05 21 1 -0.11 -0.08 0.02 -0.17 0.09 -0.00 0.27 -0.13 0.00 40 41 42 A A A Frequencies -- 1503.2894 1507.4014 1510.8409 Red. masses -- 1.0520 1.0477 1.0529 Frc consts -- 1.4008 1.4027 1.4161 IR Inten -- 4.8148 4.3882 10.2492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.02 -0.01 0.01 -0.04 -0.01 2 6 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.02 -0.03 -0.01 3 6 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 4 6 -0.01 -0.02 -0.02 -0.02 -0.02 -0.00 -0.00 -0.01 0.00 5 6 -0.01 -0.01 -0.04 -0.01 -0.04 -0.00 -0.00 -0.02 0.01 6 1 0.15 -0.35 0.28 0.18 -0.08 -0.34 0.03 0.11 -0.30 7 1 -0.26 0.20 -0.05 0.19 0.57 -0.04 0.20 0.24 -0.00 8 1 0.31 0.23 0.38 -0.09 0.15 0.41 -0.20 -0.02 0.08 9 1 0.06 0.17 -0.04 0.02 0.06 -0.01 -0.00 0.08 -0.00 10 1 0.01 0.07 0.18 0.07 0.01 0.05 0.03 0.01 0.06 11 6 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 12 1 0.07 0.09 0.01 -0.08 -0.13 0.03 0.08 0.08 0.08 13 1 -0.09 0.05 0.16 0.11 -0.07 -0.18 -0.09 0.07 0.11 14 1 -0.11 -0.09 -0.00 0.16 0.07 0.01 -0.02 -0.09 -0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 0.01 0.03 -0.02 -0.00 -0.04 -0.01 -0.00 -0.01 17 1 0.02 0.05 0.00 0.00 -0.03 0.00 -0.04 0.15 -0.03 18 1 -0.01 0.00 0.03 0.01 -0.00 -0.02 -0.05 0.05 0.13 19 1 0.05 0.15 -0.29 0.03 -0.02 0.21 -0.17 -0.16 -0.21 20 1 0.24 -0.08 -0.03 -0.13 -0.04 -0.14 0.02 0.22 0.42 21 1 -0.18 0.10 -0.01 0.11 -0.25 0.05 -0.07 0.54 -0.11 43 44 45 A A A Frequencies -- 1515.6168 3014.6165 3021.0811 Red. masses -- 1.0497 1.0602 1.0512 Frc consts -- 1.4207 5.6765 5.6528 IR Inten -- 3.2094 3.9307 26.7414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 2 6 0.02 -0.01 -0.01 0.00 0.03 0.02 -0.00 -0.04 -0.02 3 6 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.01 -0.01 0.00 -0.04 -0.04 0.00 -0.02 -0.02 5 6 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.02 0.01 0.01 6 1 0.05 -0.20 0.26 -0.03 -0.03 -0.01 0.13 0.11 0.05 7 1 -0.19 -0.07 -0.01 0.01 -0.01 -0.10 0.02 -0.02 -0.34 8 1 0.24 0.09 0.08 0.01 -0.04 0.02 0.04 -0.24 0.11 9 1 0.01 -0.05 -0.00 -0.01 0.04 0.67 -0.01 0.02 0.32 10 1 -0.00 -0.00 -0.03 -0.04 0.43 -0.19 -0.02 0.18 -0.08 11 6 -0.00 0.02 0.03 -0.00 -0.00 0.00 0.01 -0.02 0.01 12 1 -0.25 -0.27 -0.20 -0.02 0.01 0.01 -0.22 0.13 0.08 13 1 0.26 -0.26 -0.24 0.02 0.01 0.01 0.14 0.08 0.06 14 1 0.04 0.20 0.01 0.00 -0.00 -0.05 0.01 -0.02 -0.29 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.04 0.01 -0.01 -0.01 -0.05 -0.42 0.01 0.06 0.49 18 1 -0.04 0.01 0.02 -0.03 -0.31 0.16 0.04 0.40 -0.20 19 1 -0.16 -0.25 0.12 -0.05 0.04 0.01 0.05 -0.04 -0.02 20 1 -0.22 0.22 0.28 0.00 -0.01 0.00 -0.01 -0.03 0.02 21 1 0.11 0.24 -0.06 0.00 0.00 0.01 -0.00 -0.00 -0.03 46 47 48 A A A Frequencies -- 3024.8771 3029.7989 3032.9677 Red. masses -- 1.0418 1.0401 1.0382 Frc consts -- 5.6161 5.6254 5.6267 IR Inten -- 46.5442 24.9355 17.7760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.02 -0.00 2 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.01 -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 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 5 6 0.04 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 6 1 -0.32 -0.28 -0.14 0.03 0.03 0.01 -0.03 -0.03 -0.01 7 1 -0.03 0.04 0.58 0.01 -0.01 -0.14 -0.00 0.01 0.10 8 1 -0.07 0.41 -0.19 0.01 -0.04 0.02 -0.00 0.03 -0.01 9 1 -0.00 0.02 0.25 -0.00 0.01 0.20 0.00 -0.01 -0.08 10 1 -0.01 0.18 -0.08 -0.01 0.12 -0.05 0.00 -0.03 0.01 11 6 -0.00 -0.00 0.01 -0.01 0.03 -0.02 0.01 -0.02 0.01 12 1 0.00 -0.00 0.00 0.40 -0.25 -0.14 -0.23 0.14 0.08 13 1 0.02 0.01 0.01 -0.27 -0.16 -0.11 0.13 0.07 0.05 14 1 0.00 -0.00 -0.07 -0.01 0.03 0.50 0.01 -0.02 -0.30 15 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 1 0.01 0.03 0.27 0.00 0.02 0.19 -0.00 -0.01 -0.06 18 1 0.02 0.23 -0.12 0.01 0.15 -0.08 -0.01 -0.15 0.07 19 1 0.01 -0.01 -0.00 0.24 -0.22 -0.07 0.38 -0.34 -0.11 20 1 -0.01 -0.03 0.02 0.05 0.26 -0.15 0.09 0.46 -0.27 21 1 -0.00 -0.01 -0.03 -0.00 0.04 0.21 0.00 0.08 0.40 49 50 51 A A A Frequencies -- 3046.6000 3055.2709 3079.9058 Red. masses -- 1.1013 1.1013 1.0994 Frc consts -- 6.0226 6.0570 6.1445 IR Inten -- 1.2288 14.9499 31.4808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 2 6 0.00 0.03 -0.05 -0.00 -0.03 0.06 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 -0.04 0.05 0.00 -0.03 0.04 -0.00 0.01 -0.02 5 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.04 -0.03 -0.07 6 1 0.01 0.01 -0.00 0.02 0.02 -0.00 0.54 0.45 0.20 7 1 -0.01 0.01 0.12 -0.01 0.02 0.17 -0.04 0.04 0.59 8 1 0.03 -0.18 0.08 0.03 -0.21 0.09 0.01 -0.14 0.04 9 1 0.01 -0.04 -0.38 0.00 -0.03 -0.34 -0.01 0.02 0.20 10 1 -0.05 0.56 -0.22 -0.04 0.44 -0.18 0.01 -0.08 0.03 11 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 12 1 0.00 -0.00 -0.00 -0.05 0.03 0.02 0.10 -0.06 -0.03 13 1 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.00 14 1 0.00 0.00 0.04 -0.00 0.00 0.08 -0.00 -0.00 -0.09 15 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.07 0.43 -0.01 -0.07 -0.47 0.00 0.00 0.03 18 1 -0.04 -0.41 0.19 0.04 0.48 -0.22 -0.00 -0.00 0.00 19 1 -0.07 0.06 0.02 0.09 -0.08 -0.03 -0.03 0.02 0.01 20 1 0.01 0.07 -0.04 -0.02 -0.12 0.07 0.01 0.04 -0.02 21 1 0.00 -0.03 -0.12 -0.00 0.03 0.13 0.00 -0.00 -0.02 52 53 54 A A A Frequencies -- 3081.7570 3084.3306 3090.4418 Red. masses -- 1.1014 1.1008 1.1009 Frc consts -- 6.1627 6.1701 6.1952 IR Inten -- 43.1587 40.7282 44.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.03 0.07 -0.00 0.00 -0.01 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.02 -0.01 -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 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 5 6 0.01 0.03 -0.02 -0.00 0.00 -0.01 -0.02 -0.07 0.03 6 1 -0.10 -0.08 -0.05 0.02 0.02 0.01 0.33 0.26 0.14 7 1 -0.01 0.02 0.18 -0.01 0.01 0.08 0.01 -0.03 -0.22 8 1 0.05 -0.26 0.11 0.01 -0.05 0.02 -0.12 0.64 -0.29 9 1 -0.00 0.01 0.13 -0.00 0.01 0.07 0.00 -0.01 -0.09 10 1 0.01 -0.13 0.05 0.01 -0.07 0.03 -0.02 0.21 -0.08 11 6 0.05 -0.02 -0.05 0.01 -0.01 -0.03 0.02 -0.01 -0.03 12 1 -0.50 0.31 0.16 -0.21 0.13 0.06 -0.26 0.16 0.08 13 1 -0.10 -0.07 -0.06 0.05 0.02 0.01 0.02 0.01 0.00 14 1 0.00 0.02 0.52 -0.00 0.01 0.30 0.00 0.01 0.24 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 0.00 0.02 0.00 0.01 0.08 -0.00 -0.00 -0.01 18 1 0.01 0.05 -0.02 -0.02 -0.19 0.09 0.00 0.04 -0.02 19 1 -0.20 0.17 0.06 0.48 -0.41 -0.14 -0.05 0.04 0.01 20 1 0.05 0.24 -0.14 -0.11 -0.47 0.29 0.01 0.05 -0.03 21 1 0.00 -0.01 0.00 -0.01 -0.01 -0.14 0.00 0.00 0.03 55 56 57 A A A Frequencies -- 3106.1774 3111.4791 3826.5995 Red. masses -- 1.1013 1.0993 1.0661 Frc consts -- 6.2605 6.2706 9.1974 IR Inten -- 31.5523 18.9977 14.7364 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.08 -0.00 -0.01 0.03 0.00 0.00 0.00 2 6 0.00 0.01 -0.02 -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 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 7 1 -0.00 0.00 0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.00 8 1 0.01 -0.03 0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 9 1 -0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 11 6 -0.02 -0.01 -0.02 -0.07 -0.03 -0.04 0.00 -0.00 -0.00 12 1 0.03 -0.03 -0.02 0.16 -0.11 -0.07 -0.00 -0.00 0.00 13 1 0.20 0.12 0.07 0.70 0.43 0.27 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.13 -0.02 0.01 0.32 0.00 0.00 -0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 0.02 16 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.73 -0.59 -0.32 17 1 0.01 0.02 0.16 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 18 1 -0.01 -0.09 0.04 0.00 0.03 -0.02 0.00 -0.00 -0.00 19 1 -0.19 0.17 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.06 -0.30 0.16 0.04 0.18 -0.10 -0.00 -0.00 0.00 21 1 0.02 0.16 0.81 -0.00 -0.05 -0.21 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 102.10447 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.063044 1128.002799 1148.952936 X 0.999988 -0.001479 -0.004679 Y 0.001432 0.999950 -0.009896 Z 0.004694 0.009889 0.999940 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20868 0.07679 0.07539 Rotational constants (GHZ): 4.34811 1.59994 1.57077 Zero-point vibrational energy 503547.4 (Joules/Mol) 120.35071 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.93 134.14 278.20 306.89 322.56 (Kelvin) 360.35 391.02 457.66 486.28 549.54 597.12 645.29 797.52 1035.86 1118.37 1137.66 1255.83 1317.39 1399.48 1433.66 1456.65 1508.91 1543.66 1570.50 1644.68 1739.43 1743.32 1862.25 1892.72 1948.25 1983.14 2001.25 2027.89 2033.12 2035.59 2119.36 2135.12 2151.76 2155.01 2162.90 2168.81 2173.76 2180.63 4337.36 4346.66 4352.12 4359.20 4363.76 4383.38 4395.85 4431.30 4433.96 4437.66 4446.46 4469.10 4476.72 5505.62 Zero-point correction= 0.191791 (Hartree/Particle) Thermal correction to Energy= 0.201299 Thermal correction to Enthalpy= 0.202243 Thermal correction to Gibbs Free Energy= 0.158494 Sum of electronic and zero-point Energies= -312.211299 Sum of electronic and thermal Energies= -312.201791 Sum of electronic and thermal Enthalpies= -312.200846 Sum of electronic and thermal Free Energies= -312.244596 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.317 34.940 92.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.780 Rotational 0.889 2.981 27.778 Vibrational 124.540 28.978 24.521 Vibration 1 0.601 1.959 3.762 Vibration 2 0.602 1.954 3.591 Vibration 3 0.635 1.849 2.195 Vibration 4 0.644 1.821 2.015 Vibration 5 0.649 1.804 1.925 Vibration 6 0.663 1.762 1.727 Vibration 7 0.675 1.725 1.585 Vibration 8 0.704 1.639 1.320 Vibration 9 0.718 1.600 1.222 Vibration 10 0.751 1.509 1.031 Vibration 11 0.778 1.438 0.909 Vibration 12 0.808 1.364 0.800 Vibration 13 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.125288D-72 -72.902092 -167.863271 Total V=0 0.206822D+16 15.315597 35.265465 Vib (Bot) 0.117673D-85 -85.929322 -197.859576 Vib (Bot) 1 0.240835D+01 0.381720 0.878942 Vib (Bot) 2 0.220399D+01 0.343211 0.790272 Vib (Bot) 3 0.103379D+01 0.014431 0.033230 Vib (Bot) 4 0.929912D+00 -0.031558 -0.072666 Vib (Bot) 5 0.880731D+00 -0.055157 -0.127003 Vib (Bot) 6 0.779088D+00 -0.108414 -0.249632 Vib (Bot) 7 0.710474D+00 -0.148452 -0.341823 Vib (Bot) 8 0.591650D+00 -0.227935 -0.524839 Vib (Bot) 9 0.550097D+00 -0.259561 -0.597660 Vib (Bot) 10 0.472729D+00 -0.325388 -0.749233 Vib (Bot) 11 0.424693D+00 -0.371925 -0.856388 Vib (Bot) 12 0.382820D+00 -0.417005 -0.960189 Vib (Bot) 13 0.281947D+00 -0.549832 -1.266035 Vib (V=0) 0.194253D+03 2.288367 5.269160 Vib (V=0) 1 0.295971D+01 0.471248 1.085090 Vib (V=0) 2 0.276000D+01 0.440909 1.015230 Vib (V=0) 3 0.164835D+01 0.217051 0.499777 Vib (V=0) 4 0.155581D+01 0.191957 0.441997 Vib (V=0) 5 0.151276D+01 0.179771 0.413937 Vib (V=0) 6 0.142573D+01 0.154038 0.354685 Vib (V=0) 7 0.136878D+01 0.136333 0.313917 Vib (V=0) 8 0.127463D+01 0.105384 0.242655 Vib (V=0) 9 0.124338D+01 0.094602 0.217830 Vib (V=0) 10 0.118809D+01 0.074851 0.172350 Vib (V=0) 11 0.115602D+01 0.062966 0.144984 Vib (V=0) 12 0.112972D+01 0.052972 0.121973 Vib (V=0) 13 0.107402D+01 0.031011 0.071405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.405528D+08 7.608021 17.518116 Rotational 0.262548D+06 5.419209 12.478189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000136 0.000002364 -0.000005921 2 6 -0.000002460 0.000003330 0.000000865 3 6 -0.000002493 -0.000005960 -0.000000744 4 6 0.000002530 0.000002093 0.000004465 5 6 -0.000004002 0.000003319 -0.000001150 6 1 0.000001317 -0.000002004 0.000000823 7 1 0.000002841 -0.000000567 0.000000890 8 1 -0.000000982 -0.000000806 -0.000000275 9 1 0.000000024 0.000001200 0.000000950 10 1 0.000001078 0.000001534 -0.000003163 11 6 -0.000000503 -0.000003711 -0.000000017 12 1 0.000000103 0.000000074 -0.000001186 13 1 0.000000045 0.000000315 0.000000319 14 1 -0.000000092 -0.000000311 0.000000663 15 8 0.000005062 0.000001895 0.000003449 16 1 0.000001528 -0.000001838 -0.000000979 17 1 -0.000001422 0.000000899 -0.000000243 18 1 0.000000291 0.000001578 0.000000012 19 1 0.000000121 -0.000001457 -0.000000219 20 1 -0.000001569 -0.000001301 0.000001288 21 1 -0.000001282 -0.000000646 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005960 RMS 0.000002080 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007229 RMS 0.000001635 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 --- 0.00136 0.00183 0.00209 0.00238 0.00356 Eigenvalues --- 0.00398 0.03494 0.03565 0.03816 0.03879 Eigenvalues --- 0.04295 0.04463 0.04480 0.04569 0.04613 Eigenvalues --- 0.04636 0.04656 0.06786 0.07056 0.07358 Eigenvalues --- 0.07594 0.10220 0.11146 0.11883 0.11991 Eigenvalues --- 0.12097 0.13072 0.13556 0.14174 0.14562 Eigenvalues --- 0.15520 0.15718 0.16015 0.17782 0.18753 Eigenvalues --- 0.21537 0.21999 0.26090 0.26617 0.27388 Eigenvalues --- 0.29741 0.30298 0.32318 0.32517 0.32917 Eigenvalues --- 0.33015 0.33114 0.33182 0.33256 0.33288 Eigenvalues --- 0.33454 0.33646 0.34228 0.34382 0.34555 Eigenvalues --- 0.34741 0.52712 Angle between quadratic step and forces= 78.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021666 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89039 0.00001 0.00000 0.00002 0.00002 2.89041 R2 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R3 2.06381 -0.00000 0.00000 -0.00001 -0.00001 2.06380 R4 2.06110 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R5 2.90797 0.00001 0.00000 0.00002 0.00002 2.90799 R6 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R7 2.06763 -0.00000 0.00000 -0.00000 -0.00000 2.06763 R8 2.91952 0.00000 0.00000 0.00001 0.00001 2.91953 R9 2.89629 -0.00000 0.00000 -0.00001 -0.00001 2.89627 R10 2.72578 0.00000 0.00000 -0.00000 -0.00000 2.72578 R11 2.89195 -0.00000 0.00000 -0.00001 -0.00001 2.89194 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06718 R14 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R15 2.06656 0.00000 0.00000 0.00001 0.00001 2.06657 R16 2.06391 -0.00000 0.00000 -0.00000 -0.00000 2.06391 R17 2.06515 -0.00000 0.00000 0.00000 0.00000 2.06515 R18 2.05961 -0.00000 0.00000 -0.00000 -0.00000 2.05961 R19 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R20 1.82034 0.00000 0.00000 0.00000 0.00000 1.82034 A1 1.92244 0.00000 0.00000 -0.00001 -0.00001 1.92244 A2 1.95908 -0.00000 0.00000 -0.00000 -0.00000 1.95908 A3 1.93506 0.00000 0.00000 -0.00000 -0.00000 1.93506 A4 1.87128 0.00000 0.00000 0.00001 0.00001 1.87129 A5 1.88547 -0.00000 0.00000 -0.00001 -0.00001 1.88546 A6 1.88783 0.00000 0.00000 0.00001 0.00001 1.88785 A7 2.02343 0.00000 0.00000 0.00002 0.00002 2.02345 A8 1.91801 -0.00000 0.00000 -0.00001 -0.00001 1.91801 A9 1.90191 -0.00000 0.00000 -0.00001 -0.00001 1.90190 A10 1.88630 -0.00000 0.00000 0.00000 0.00000 1.88630 A11 1.86740 -0.00000 0.00000 0.00000 0.00000 1.86741 A12 1.85950 0.00000 0.00000 -0.00001 -0.00001 1.85949 A13 1.89441 0.00000 0.00000 0.00000 0.00000 1.89442 A14 1.95206 -0.00000 0.00000 -0.00001 -0.00001 1.95205 A15 1.83470 0.00000 0.00000 0.00004 0.00004 1.83474 A16 1.94851 0.00000 0.00000 0.00000 0.00000 1.94851 A17 1.91760 -0.00000 0.00000 -0.00002 -0.00002 1.91758 A18 1.91308 -0.00000 0.00000 -0.00001 -0.00001 1.91307 A19 2.02675 0.00000 0.00000 0.00000 0.00000 2.02676 A20 1.88986 0.00000 0.00000 0.00002 0.00002 1.88988 A21 1.87221 -0.00000 0.00000 -0.00005 -0.00005 1.87215 A22 1.90700 -0.00000 0.00000 -0.00001 -0.00001 1.90699 A23 1.89986 0.00000 0.00000 0.00003 0.00003 1.89988 A24 1.86119 0.00000 0.00000 0.00001 0.00001 1.86120 A25 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A26 1.94997 0.00000 0.00000 0.00003 0.00003 1.95000 A27 1.96335 -0.00000 0.00000 -0.00002 -0.00002 1.96333 A28 1.86294 -0.00000 0.00000 -0.00003 -0.00003 1.86291 A29 1.87070 0.00000 0.00000 0.00001 0.00001 1.87071 A30 1.88823 -0.00000 0.00000 -0.00002 -0.00002 1.88821 A31 1.94052 0.00000 0.00000 0.00000 0.00000 1.94052 A32 1.93151 0.00000 0.00000 0.00001 0.00001 1.93152 A33 1.93905 -0.00000 0.00000 -0.00001 -0.00001 1.93905 A34 1.87844 -0.00000 0.00000 -0.00001 -0.00001 1.87843 A35 1.87853 0.00000 0.00000 -0.00000 -0.00000 1.87852 A36 1.89359 0.00000 0.00000 0.00000 0.00000 1.89359 A37 1.89915 0.00000 0.00000 0.00002 0.00002 1.89917 D1 3.03588 -0.00000 0.00000 -0.00011 -0.00011 3.03577 D2 -1.10258 0.00000 0.00000 -0.00010 -0.00010 -1.10269 D3 0.92891 -0.00000 0.00000 -0.00012 -0.00012 0.92879 D4 -1.16360 -0.00000 0.00000 -0.00011 -0.00011 -1.16371 D5 0.98112 0.00000 0.00000 -0.00010 -0.00010 0.98102 D6 3.01261 -0.00000 0.00000 -0.00012 -0.00012 3.01250 D7 0.94988 -0.00000 0.00000 -0.00009 -0.00009 0.94979 D8 3.09460 0.00000 0.00000 -0.00008 -0.00008 3.09451 D9 -1.15709 -0.00000 0.00000 -0.00010 -0.00010 -1.15719 D10 -3.11186 -0.00000 0.00000 0.00010 0.00010 -3.11176 D11 1.01393 -0.00000 0.00000 0.00010 0.00010 1.01403 D12 -1.06082 0.00000 0.00000 0.00010 0.00010 -1.06073 D13 1.01004 -0.00000 0.00000 0.00010 0.00010 1.01013 D14 -1.14736 -0.00000 0.00000 0.00010 0.00010 -1.14727 D15 3.06107 0.00000 0.00000 0.00010 0.00010 3.06117 D16 -0.98642 0.00000 0.00000 0.00010 0.00010 -0.98632 D17 3.13936 0.00000 0.00000 0.00011 0.00011 3.13946 D18 1.06461 0.00000 0.00000 0.00010 0.00010 1.06471 D19 3.04313 0.00000 0.00000 0.00026 0.00026 3.04339 D20 -1.08811 0.00000 0.00000 0.00027 0.00027 -1.08783 D21 0.91446 0.00000 0.00000 0.00027 0.00027 0.91473 D22 -1.08052 0.00000 0.00000 0.00025 0.00025 -1.08027 D23 1.07142 0.00000 0.00000 0.00026 0.00026 1.07169 D24 3.07400 -0.00000 0.00000 0.00025 0.00025 3.07425 D25 1.04574 -0.00000 0.00000 0.00023 0.00023 1.04597 D26 -3.08550 -0.00000 0.00000 0.00024 0.00024 -3.08526 D27 -1.08293 -0.00000 0.00000 0.00023 0.00023 -1.08269 D28 -3.12552 -0.00000 0.00000 0.00019 0.00019 -3.12533 D29 -1.03886 -0.00000 0.00000 0.00019 0.00019 -1.03867 D30 1.06590 -0.00000 0.00000 0.00020 0.00020 1.06610 D31 1.03106 -0.00000 0.00000 0.00020 0.00020 1.03125 D32 3.11771 -0.00000 0.00000 0.00020 0.00020 3.11791 D33 -1.06071 -0.00000 0.00000 0.00020 0.00020 -1.06051 D34 -1.09781 0.00000 0.00000 0.00022 0.00022 -1.09759 D35 0.98884 0.00000 0.00000 0.00022 0.00022 0.98907 D36 3.09360 0.00000 0.00000 0.00023 0.00023 3.09383 D37 3.04112 -0.00000 0.00000 -0.00018 -0.00018 3.04094 D38 -1.20684 0.00000 0.00000 -0.00016 -0.00016 -1.20701 D39 0.94041 -0.00000 0.00000 -0.00017 -0.00017 0.94024 D40 -3.09316 0.00000 0.00000 0.00035 0.00035 -3.09281 D41 -1.02468 0.00000 0.00000 0.00035 0.00035 -1.02433 D42 1.10310 0.00000 0.00000 0.00034 0.00034 1.10344 D43 1.04703 0.00000 0.00000 0.00033 0.00033 1.04736 D44 3.11551 0.00000 0.00000 0.00033 0.00033 3.11584 D45 -1.03989 -0.00000 0.00000 0.00031 0.00031 -1.03958 D46 -0.97919 -0.00000 0.00000 0.00031 0.00031 -0.97888 D47 1.08930 -0.00000 0.00000 0.00031 0.00031 1.08960 D48 -3.06610 -0.00000 0.00000 0.00029 0.00029 -3.06581 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.490509D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0 ! ! R2 R(1,19) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5388 -DE/DX = 0.0 ! ! R6 R(2,17) 1.0947 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5449 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5326 -DE/DX = 0.0 ! ! R10 R(3,15) 1.4424 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5304 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0922 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0922 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0928 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R20 R(15,16) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,19) 110.1478 -DE/DX = 0.0 ! ! A2 A(2,1,20) 112.247 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.8706 -DE/DX = 0.0 ! ! A4 A(19,1,20) 107.2165 -DE/DX = 0.0 ! ! A5 A(19,1,21) 108.0294 -DE/DX = 0.0 ! ! A6 A(20,1,21) 108.1647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9342 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.8941 -DE/DX = 0.0 ! ! A9 A(1,2,18) 108.9714 -DE/DX = 0.0 ! ! A10 A(3,2,17) 108.0773 -DE/DX = 0.0 ! ! A11 A(3,2,18) 106.9943 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.5416 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.5419 -DE/DX = 0.0 ! ! A14 A(2,3,11) 111.845 -DE/DX = 0.0 ! ! A15 A(2,3,15) 105.1207 -DE/DX = 0.0 ! ! A16 A(4,3,11) 111.6412 -DE/DX = 0.0 ! ! A17 A(4,3,15) 109.8703 -DE/DX = 0.0 ! ! A18 A(11,3,15) 109.6113 -DE/DX = 0.0 ! ! A19 A(3,4,5) 116.1244 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.281 -DE/DX = 0.0 ! ! A21 A(3,4,10) 107.2696 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.2631 -DE/DX = 0.0 ! ! A23 A(5,4,10) 108.8538 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.6382 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.2448 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.7251 -DE/DX = 0.0 ! ! A27 A(4,5,8) 112.4917 -DE/DX = 0.0 ! ! A28 A(6,5,7) 106.7384 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.1833 -DE/DX = 0.0 ! ! A30 A(7,5,8) 108.1874 -DE/DX = 0.0 ! ! A31 A(3,11,12) 111.1834 -DE/DX = 0.0 ! ! A32 A(3,11,13) 110.6673 -DE/DX = 0.0 ! ! A33 A(3,11,14) 111.0995 -DE/DX = 0.0 ! ! A34 A(12,11,13) 107.6265 -DE/DX = 0.0 ! ! A35 A(12,11,14) 107.6317 -DE/DX = 0.0 ! ! A36 A(13,11,14) 108.4946 -DE/DX = 0.0 ! ! A37 A(3,15,16) 108.8131 -DE/DX = 0.0 ! ! D1 D(19,1,2,3) 173.9433 -DE/DX = 0.0 ! ! D2 D(19,1,2,17) -63.1734 -DE/DX = 0.0 ! ! D3 D(19,1,2,18) 53.2227 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) -66.6694 -DE/DX = 0.0 ! ! D5 D(20,1,2,17) 56.2139 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 172.61 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) 54.424 -DE/DX = 0.0 ! ! D8 D(21,1,2,17) 177.3073 -DE/DX = 0.0 ! ! D9 D(21,1,2,18) -66.2966 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -178.2962 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 58.0937 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -60.7807 -DE/DX = 0.0 ! ! D13 D(17,2,3,4) 57.8709 -DE/DX = 0.0 ! ! D14 D(17,2,3,11) -65.7391 -DE/DX = 0.0 ! ! D15 D(17,2,3,15) 175.3864 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) -56.5179 -DE/DX = 0.0 ! ! D17 D(18,2,3,11) 179.872 -DE/DX = 0.0 ! ! D18 D(18,2,3,15) 60.9975 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 174.3585 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -62.344 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 52.3949 -DE/DX = 0.0 ! ! D22 D(11,3,4,5) -61.9094 -DE/DX = 0.0 ! ! D23 D(11,3,4,9) 61.3881 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) 176.127 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) 59.9165 -DE/DX = 0.0 ! ! D26 D(15,3,4,9) -176.786 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -62.0471 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) -179.0789 -DE/DX = 0.0 ! ! D29 D(2,3,11,13) -59.5225 -DE/DX = 0.0 ! ! D30 D(2,3,11,14) 61.0713 -DE/DX = 0.0 ! ! D31 D(4,3,11,12) 59.0753 -DE/DX = 0.0 ! ! D32 D(4,3,11,13) 178.6317 -DE/DX = 0.0 ! ! D33 D(4,3,11,14) -60.7745 -DE/DX = 0.0 ! ! D34 D(15,3,11,12) -62.8999 -DE/DX = 0.0 ! ! D35 D(15,3,11,13) 56.6564 -DE/DX = 0.0 ! ! D36 D(15,3,11,14) 177.2503 -DE/DX = 0.0 ! ! D37 D(2,3,15,16) 174.2431 -DE/DX = 0.0 ! ! D38 D(4,3,15,16) -69.1471 -DE/DX = 0.0 ! ! D39 D(11,3,15,16) 53.8817 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -177.2251 -DE/DX = 0.0 ! ! D41 D(3,4,5,7) -58.7098 -DE/DX = 0.0 ! ! D42 D(3,4,5,8) 63.2032 -DE/DX = 0.0 ! ! D43 D(9,4,5,6) 59.9905 -DE/DX = 0.0 ! ! D44 D(9,4,5,7) 178.5059 -DE/DX = 0.0 ! ! D45 D(9,4,5,8) -59.5811 -DE/DX = 0.0 ! ! D46 D(10,4,5,6) -56.1032 -DE/DX = 0.0 ! ! D47 D(10,4,5,7) 62.4121 -DE/DX = 0.0 ! ! D48 D(10,4,5,8) -175.6749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.632575D+00 0.160785D+01 0.536319D+01 x 0.211556D+00 0.537721D+00 0.179365D+01 y 0.473968D+00 0.120471D+01 0.401847D+01 z 0.361593D+00 0.919077D+00 0.306571D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.791760D+02 0.117327D+02 0.130544D+02 aniso 0.163004D+02 0.241547D+01 0.268757D+01 xx 0.790309D+02 0.117112D+02 0.130304D+02 yx 0.786398D+00 0.116532D+00 0.129659D+00 yy 0.726426D+02 0.107645D+02 0.119772D+02 zx 0.658293D+01 0.975490D+00 0.108538D+01 zy -0.979548D+00 -0.145154D+00 -0.161506D+00 zz 0.858546D+02 0.127223D+02 0.141555D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06526132 -0.04056579 -0.03419087 6 -0.97445286 -2.16494933 1.70210207 6 1.07650692 -3.46624654 3.30100451 6 -0.17304079 -5.59542190 4.85948340 6 1.61872991 -7.27635073 6.38507617 1 0.55929874 -8.76927364 7.33823187 1 3.00696849 -8.21216646 5.17357694 1 2.63780420 -6.22697549 7.84110761 1 -1.55791939 -4.73825735 6.13622911 1 -1.23729416 -6.77826801 3.53982146 6 2.47756516 -1.58240412 4.99707119 1 3.94883590 -2.52238172 6.10008924 1 3.38485663 -0.12041716 3.86507082 1 1.18355797 -0.67337071 6.32623910 8 2.81340491 -4.53778517 1.49410956 1 4.23659706 -5.23470827 2.38990800 1 -2.43154590 -1.45049578 2.98513074 1 -1.86917798 -3.63416822 0.55494336 1 -1.61730533 0.61661567 -1.22667624 1 0.62564457 1.59134539 1.02354973 1 1.45150007 -0.69714425 -1.26564404 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.632575D+00 0.160785D+01 0.536319D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.632575D+00 0.160785D+01 0.536319D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.791760D+02 0.117327D+02 0.130544D+02 aniso 0.163004D+02 0.241547D+01 0.268757D+01 xx 0.752045D+02 0.111442D+02 0.123996D+02 yx -0.128267D+01 -0.190072D+00 -0.211483D+00 yy 0.825775D+02 0.122367D+02 0.136152D+02 zx 0.305763D+01 0.453094D+00 0.504135D+00 zy -0.798371D+01 -0.118306D+01 -0.131634D+01 zz 0.797461D+02 0.118172D+02 0.131484D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H14O1\ESSELMAN\10-Sep -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H14O 3-methyl-3-pentanol conformer 2\\0,1\C,-0.0347053 662,-0.0218486214,0.0172914988\C,0.0049340283,0.0206897422,1.545713846 2\C,1.4057778304,0.0389677782,2.1823515634\C,1.2470617812,0.038090604, 3.7191219986\C,2.5395663093,-0.0799608102,4.5299768991\H,2.3134856478, 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ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 42 minutes 17.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 39.7 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 15:49:24 2025.